Gaussian 09 GINC-KIMIK2072 CBGUSER 000013222 EM64L-G09RevD.01 21-Apr-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 152.1058 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30656.inp" -scrdir="/scratch/" chk=000013222.chk nprocshared=4 mem=3GB #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 000013222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 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 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 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 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 3 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 7 24 7 4 5 6 7 8 9 13 14 15 16 17 18 10 19 11 20 12 21 12 22 23 1.3578 0.9808 1.2263 1.544 1.546 1.544 1.5421 1.3693 1.3695 1.0959 1.0966 1.0965 1.0967 1.0976 1.0961 1.3949 1.0848 1.3949 1.0821 1.3948 1.0861 1.395 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 6 3 3 8 3 3 3 13 13 14 3 3 3 16 16 17 1 1 2 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 24 5 6 7 6 7 7 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 2 3 3 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 111.8831 108.3017 113.3216 109.3185 108.0056 111.1199 106.7949 118.1125 118.0938 123.7937 112.2163 111.2733 111.3218 107.8402 106.5682 107.3591 112.0277 110.4218 112.2998 105.9053 109.1685 106.6853 121.4506 114.0821 124.4329 118.1093 122.7873 119.1014 118.099 125.0988 116.8022 120.0009 120.0143 119.9846 120.0022 120.0573 119.9405 119.9949 120.0052 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 9 9 3 3 8 8 4 4 19 19 4 4 20 20 8 8 21 21 9 9 22 22 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 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 3 8 9 8 9 8 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 2 1 2 1 2 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 0.7824 178.7397 61.2048 -118.7734 -178.9844 1.0374 -60.0008 120.021 -67.5058 53.4347 173.1489 169.4039 -69.6556 50.0585 52.5798 173.5204 -66.7655 61.2412 179.0223 -62.0413 -178.7791 -60.998 57.9384 -59.1847 58.5964 177.5328 152.1093 -30.0036 32.6289 -149.484 -84.9336 92.9535 -179.9803 0.5285 -0.0034 -179.4947 179.9843 0.0299 0.0075 -179.947 -0.0043 -179.8826 179.5062 -0.3721 -0.0037 -180.0 179.9545 -0.0417 0.0078 -179.9689 179.886 -0.0906 -0.0037 179.973 179.9926 -0.0308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4462 LenP2D= 15825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.57D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00222 0.00288 0.00476 0.01714 0.02136 0.02155 0.02157 0.02159 0.02206 0.02227 0.02237 0.02349 0.02362 0.04783 0.04962 0.05332 0.05434 0.05578 0.05662 0.05788 0.06320 0.13857 0.13957 0.15679 0.15986 0.16000 0.16000 0.16007 0.16019 0.16037 0.16063 0.16160 0.16218 0.16277 0.16605 0.21889 0.21988 0.22017 0.23911 0.25578 0.26761 0.28161 0.28298 0.29883 0.33227 0.33977 0.34067 0.34104 0.34167 0.34251 0.34377 0.35254 0.35264 0.35389 0.35499 0.36357 0.42496 0.43941 0.45445 0.46602 0.47684 0.50900 0.51358 0.53055 0.92492 RFO step: Lambda=-5.99367217D-08. 1 2 3 0.00118871 0.00000123 0.00000000 0.00000133 0.00000081 0.00000081 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 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 2.66367 1.88101 2.35965 2.91610 2.95700 2.94403 2.91751 2.68490 2.67665 2.08569 2.08695 2.08332 2.08725 2.08229 2.08694 2.66393 2.07072 2.67380 2.06759 2.67373 2.07088 2.66671 2.07125 2.07073 1.89406 1.90458 1.97738 1.92318 1.89178 1.90211 1.86318 2.08946 2.13182 2.06069 1.94571 1.90094 1.93143 1.88278 1.89531 1.90673 1.95146 1.91661 1.91899 1.89352 1.89410 1.88782 2.10495 1.93621 2.24176 2.11417 2.09164 2.07717 2.11194 2.10037 2.07087 2.09858 2.08944 2.09515 2.09991 2.08759 2.09568 2.08107 2.10046 2.10164 -0.00618 3.11300 1.13463 -1.95300 -3.03924 0.15631 -0.95325 2.24230 -1.02217 1.05334 -3.13352 3.10019 -1.10749 0.98884 1.07870 -3.12898 -1.03265 1.00968 3.11250 -1.09548 3.12621 -1.05415 1.02105 -1.11035 0.99247 3.06767 3.02434 -0.14189 0.93497 -2.23126 -1.10481 2.01215 -3.08606 0.07738 0.00376 -3.11598 3.08372 -0.06246 -0.00477 3.13224 0.00076 -3.13407 3.12068 -0.01414 0.00127 3.14025 -3.13581 0.00317 -0.00433 -3.14124 3.13047 -0.00644 0.00333 3.14024 -3.13564 0.00127 0.00000 -0.00002 -0.00002 -0.00008 -0.00003 0.00007 -0.00001 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00002 0.00003 0.00001 -0.00007 -0.00021 0.00016 -0.00005 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00010 0.00005 -0.00008 0.00000 0.00006 0.00047 -0.00049 -0.00007 0.00008 -0.00002 -0.00005 0.00000 0.00005 0.00000 -0.00002 0.00001 -0.00007 0.00006 0.00000 0.00007 0.00004 -0.00010 0.00001 0.00021 -0.00024 0.00002 -0.00006 0.00004 0.00000 -0.00007 0.00007 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00014 -0.00081 0.00079 0.00099 0.00085 0.00105 0.00018 0.00037 0.00038 0.00036 0.00040 0.00041 0.00038 0.00043 0.00070 0.00068 0.00072 -0.00019 -0.00010 -0.00019 -0.00013 -0.00005 -0.00013 0.00019 0.00027 0.00019 -0.00336 -0.00409 -0.00373 -0.00446 -0.00376 -0.00449 0.00008 -0.00001 -0.00011 -0.00019 -0.00011 -0.00014 0.00009 0.00006 0.00005 0.00004 0.00013 0.00012 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00002 0.00004 -0.00004 -0.00002 -0.00026 -0.00001 0.00023 -0.00004 0.00002 -0.00009 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 -0.00001 -0.00008 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00019 0.00017 -0.00001 0.00016 -0.00013 -0.00010 -0.00011 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00007 0.00014 -0.00009 -0.00001 -0.00009 0.00002 0.00004 -0.00001 0.00005 0.00001 -0.00025 0.00025 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00030 0.00031 0.00010 0.00017 0.00005 0.00012 0.00002 0.00009 0.00068 0.00060 0.00051 0.00066 0.00059 0.00050 0.00092 0.00084 0.00076 0.00112 0.00110 0.00112 0.00124 0.00122 0.00124 0.00100 0.00098 0.00099 0.00086 0.00153 0.00062 0.00128 0.00088 0.00155 0.00003 0.00006 -0.00004 -0.00001 0.00000 0.00010 0.00007 0.00018 -0.00003 0.00002 -0.00006 -0.00001 -0.00003 0.00005 -0.00013 -0.00005 0.00007 0.00005 0.00002 0.00000 -0.00004 -0.00002 -0.00012 -0.00010 0.00005 -0.00002 -0.00002 -0.00033 -0.00022 0.00038 -0.00008 0.00004 -0.00012 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 -0.00001 -0.00013 0.00001 -0.00006 0.00001 0.00002 -0.00003 -0.00006 -0.00003 -0.00003 -0.00029 0.00022 -0.00008 0.00017 -0.00007 0.00037 -0.00060 -0.00008 0.00006 0.00001 -0.00006 0.00004 0.00004 -0.00007 0.00012 -0.00008 -0.00008 -0.00004 0.00003 0.00011 0.00003 -0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00009 0.00008 -0.00002 -0.00005 0.00007 -0.00003 0.00004 -0.00002 0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00044 -0.00050 0.00090 0.00116 0.00091 0.00117 0.00020 0.00046 0.00106 0.00096 0.00092 0.00107 0.00097 0.00093 0.00162 0.00152 0.00148 0.00093 0.00100 0.00093 0.00111 0.00117 0.00110 0.00119 0.00125 0.00118 -0.00250 -0.00256 -0.00310 -0.00317 -0.00288 -0.00295 0.00011 0.00006 -0.00015 -0.00020 -0.00011 -0.00003 0.00015 0.00023 0.00002 0.00006 0.00007 0.00011 -0.00004 0.00003 -0.00012 -0.00004 0.00009 0.00006 0.00006 0.00003 -0.00008 -0.00005 -0.00016 -0.00013 2.66372 1.88099 2.35964 2.91577 2.95678 2.94442 2.91742 2.68495 2.67653 2.08567 2.08692 2.08326 2.08722 2.08226 2.08694 2.66381 2.07073 2.67374 2.06760 2.67375 2.07085 2.66665 2.07122 2.07070 1.89377 1.90480 1.97729 1.92335 1.89170 1.90249 1.86258 2.08938 2.13188 2.06070 1.94565 1.90098 1.93148 1.88271 1.89543 1.90666 1.95138 1.91657 1.91902 1.89362 1.89413 1.88777 2.10497 1.93617 2.24178 2.11419 2.09155 2.07725 2.11192 2.10032 2.07094 2.09855 2.08948 2.09514 2.09995 2.08754 2.09570 2.08106 2.10046 2.10165 -0.00662 3.11250 1.13553 -1.95184 -3.03833 0.15748 -0.95305 2.24277 -1.02111 1.05430 -3.13260 3.10126 -1.10652 0.98976 1.08032 -3.12746 -1.03117 1.01062 3.11350 -1.09456 3.12732 -1.05298 1.02215 -1.10916 0.99372 3.06885 3.02184 -0.14445 0.93186 -2.23443 -1.10769 2.00920 -3.08595 0.07744 0.00362 -3.11618 3.08361 -0.06249 -0.00461 3.13247 0.00078 -3.13401 3.12075 -0.01404 0.00123 3.14029 -3.13593 0.00313 -0.00424 -3.14118 3.13053 -0.00641 0.00325 3.14019 -3.13579 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.005061 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354872e-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 R23 R24 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 7 24 7 4 5 6 7 8 9 13 14 15 16 17 18 10 19 11 20 12 21 12 22 23 1.4096 0.9954 1.2487 1.5431 1.5648 1.5579 1.5439 1.4208 1.4164 1.1037 1.1044 1.1024 1.1045 1.1019 1.1044 1.4097 1.0958 1.4149 1.0941 1.4149 1.0959 1.4112 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 4 4 4 5 5 6 3 3 8 3 3 3 13 13 14 3 3 3 16 16 17 1 1 2 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 24 5 6 7 6 7 7 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 2 3 3 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 108.5218 109.1242 113.2952 110.1904 108.3907 108.9832 106.7525 119.7174 122.1442 118.0689 111.481 108.9161 110.663 107.8756 108.5931 109.2478 111.8106 109.8136 109.9498 108.4904 108.5237 108.1641 120.6047 110.9368 128.4437 121.1331 119.8424 119.0129 121.0051 120.3423 118.652 120.2396 119.7159 120.0434 120.3159 119.6101 120.0739 119.2366 120.3476 120.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 D52 D53 D54 D55 24 24 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 9 9 3 3 8 8 4 4 19 19 4 4 20 20 8 8 21 21 9 9 22 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 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 3 8 9 8 9 8 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 2 1 2 1 2 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 -0.3542 178.3615 65.0097 -111.8987 -174.1354 8.9561 -54.617 128.4745 -58.5659 60.3519 -179.5375 177.6279 -63.4543 56.6563 61.805 -179.2773 -59.1667 57.8504 178.3331 -62.7666 179.1188 -60.3985 58.5018 -63.6185 56.8642 175.7645 173.2819 -8.1296 53.5696 -127.8418 -63.301 115.2876 -176.8179 4.4337 0.2156 -178.5327 176.684 -3.5788 -0.2732 179.464 0.0434 -179.5688 178.8019 -0.8103 0.0728 179.9232 -179.6688 0.1817 -0.2482 -179.98 179.3628 -0.369 0.191 179.9226 -179.6588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255050 0.000000 2.435253 2.453678 0.000000 3.694392 2.852294 1.543991 0.000000 2.764894 3.662576 1.545985 2.504616 0.000000 3.140206 3.248540 1.543957 2.579769 2.499905 0.000000 1.357824 1.226345 1.542073 2.517384 2.546780 2.477437 0.000000 4.071950 3.170321 2.500279 1.369319 3.009862 3.838714 3.017527 0.000000 4.786460 3.705798 2.500210 1.369526 3.531800 2.808101 3.552701 2.415938 0.000000 5.427127 4.226459 3.782091 2.370765 4.297144 4.949095 4.310759 1.394869 2.789779 0.000000 5.981874 4.641588 3.782009 2.370821 4.677586 4.200338 4.700898 2.789663 1.394877 2.415987 0.000000 6.249414 4.858981 4.281452 2.737461 4.987628 5.093904 5.007937 2.415954 2.416124 1.394821 1.394992 0.000000 2.854482 3.771741 2.207300 2.831792 1.095870 3.472123 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.13227 0.85945 0.95032 0.86446 1.06167 1.18142 1.23854 0.25880 0.39984 0.44788 1.13248 0.85918 0.97490 0.83921 1.25449 1.09693 1.04612 0.41841 0.32582 0.25947 1.17433 0.81384 0.72638 0.55174 0.86995 0.85346 0.87139 0.04147 0.02555 -0.00764 1.17433 0.81385 0.75693 0.35530 0.89095 0.90894 0.82182 -0.14017 -0.14972 0.06785 1.17423 0.81426 0.72539 0.70428 0.93571 0.93154 0.85106 0.22161 0.23421 0.12432 1.17422 0.81421 0.72441 0.72621 0.93142 0.86857 0.92250 0.26037 0.15460 0.21444 1.17462 0.81383 0.80851 0.23030 0.80172 0.83196 0.81740 0.09887 0.15243 0.15040 1.17429 0.81399 0.75202 0.51422 0.93484 0.90492 0.81893 0.09894 0.13713 0.22363 1.17430 0.81397 0.75094 0.54004 0.92975 0.91627 0.81289 0.01484 0.22769 0.22664 1.17438 0.81408 0.75518 0.52180 0.92408 0.90241 0.79887 0.00932 0.16883 0.20108 1.17438 0.81406 0.75465 0.52040 0.93128 0.89455 0.79917 0.07366 0.08887 0.21391 1.17438 0.81413 0.75539 0.51475 0.93938 0.88665 0.80184 0.14497 0.03775 0.17442 0.51570 0.26239 0.51280 0.25937 0.51296 0.25292 0.51358 0.24561 0.51352 0.24303 0.51297 0.25630 0.52167 0.23727 0.52330 0.21841 0.52136 0.24926 0.52174 0.24890 0.52067 0.24748 0.47750 0.14264 -0.8699 0.8427 1.1850 1.6945 -61.2152 -66.0679 -75.5343 1.8900 -0.1050 -5.6510 6.3906 1.5379 -7.9285 1.8900 -0.1050 -5.6510 -2.0247 -11.8437 -1.8821 -2.3574 -24.6002 -18.4286 2.3899 2.6749 2.2834 -6.1776 -1516.9508 -539.8919 -398.4240 87.0885 43.2988 29.8225 -7.6651 6.4691 -0.0487 -327.6441 -369.5615 -156.8512 -1.7449 4.1485 1.5885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310448 0.000000 2.434267 2.517925 0.000000 3.778246 2.896261 1.543133 0.000000 2.853952 3.595283 1.564778 2.532185 0.000000 2.902907 3.478113 1.557916 2.590335 2.532559 0.000000 1.409551 1.248675 1.543878 2.531670 2.530569 2.489420 0.000000 4.333629 3.019548 2.563906 1.420789 3.128111 3.909331 3.046587 0.000000 4.899547 4.005820 2.591013 1.416421 3.583199 2.929196 3.702292 2.432843 0.000000 5.718921 4.172031 3.869923 2.465149 4.405322 5.053854 4.391218 1.409693 2.816446 0.000000 6.163563 4.937448 3.891099 2.464330 4.742678 4.342374 4.873440 2.814095 1.414913 2.437953 0.000000 6.515279 5.014329 4.398556 2.856843 5.084626 5.236394 5.160207 2.449098 2.451338 1.414876 1.411161 0.000000 3.218780 3.624873 2.220711 2.782412 1.103702 3.511158 2.806406 2.836792 4.006851 4.065163 4.956889 4.987783 0.000000 3.870574 4.517670 2.188283 2.758091 1.104364 2.779455 3.486200 3.458227 3.450895 4.524068 4.520594 4.978116 1.784953 0.000000 2.515611 3.955006 2.209384 3.499417 1.102445 2.748219 2.771939 4.137859 4.514341 5.462747 5.756963 6.161655 1.791498 1.799365 0.000000 3.341224 3.454480 2.219398 2.857011 3.516055 1.104524 2.777378 4.182621 2.905495 5.192147 4.232951 5.220939 4.393722 3.791108 3.783074 0.000000 2.522961 3.798332 2.192042 3.532848 2.764030 1.101899 2.689258 4.736173 4.022176 5.981919 5.436885 6.281817 3.773464 3.144964 2.520666 1.790568 0.000000 3.882102 4.447795 2.195628 2.866498 2.751160 1.104363 3.462254 4.234230 2.836253 5.225653 4.174749 5.209040 3.784651 2.539458 3.053812 1.792942 1.786759 0.000000 3.959894 2.727145 2.760080 2.183764 3.046537 4.279051 2.824984 1.095780 3.430862 2.164800 3.909607 3.434643 2.456383 3.624604 3.919900 4.658922 4.910085 4.751911 0.000000 5.014742 4.465539 2.814443 2.183825 3.842030 2.529893 3.998983 3.433372 1.094120 3.910316 2.164176 3.431815 4.511665 3.610203 4.607587 2.370344 3.608978 2.224977 4.349074 0.000000 6.345294 4.703022 4.735645 3.452879 5.119393 6.031232 5.064360 2.172484 3.912246 1.095862 3.433584 2.180672 4.577560 5.298240 6.144148 6.196023 6.901196 6.250174 2.484417 5.006132 0.000000 7.047669 5.878231 4.765328 3.451203 5.628661 4.944756 5.797184 3.910108 2.176195 3.434576 1.096056 2.177815 5.938440 5.289891 6.603204 4.720030 6.043139 4.630469 5.005617 2.481099 4.344540 0.000000 7.588450 5.991473 5.494193 3.952626 6.135413 6.300429 6.221896 3.443096 3.446210 2.183867 2.181242 1.095783 5.981904 5.975242 7.222478 6.238076 7.358112 6.222829 4.338464 4.335670 2.517173 2.515171 0.000000 0.995385 2.365101 3.298107 4.491641 3.774476 3.775668 1.966984 4.881001 5.632123 6.219565 6.829994 7.088567 3.978646 4.824826 3.430589 4.032834 3.377817 4.805560 4.391357 5.792849 6.748193 7.728601 8.130843 0.000000 1.7756742 0.6348920 0.5656722 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4452 LenP2D= 15742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.53D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.711656987684 -537.718678017174 -0.007021029489 -537.896556155727 -0.177878138553 -537.299141287802 0.597414867924 -537.950381519023 -0.651240231221 -538.007130429531 -0.056748910508 -538.008103065976 -0.000972636446 -538.008150200304 -0.000047134328 -538.008162969659 -0.000012769354 -538.008164222878 -0.000001253219 -538.008065326877 0.000098896001 -538.008065480084 -0.000000153207 -538.008065414799 0.000000065285 -538.008065517984 -0.000000103185 -538.008065522927 -0.000000004944 -538.008065523163 -0.000000000236 -538.008065523199 -0.000000000036 -538.008065523208 -0.000000000009 -538.008065523 18 5.360784111841e+02 -2.651522651851e+03 8.792250119921e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42264645e-01 3.31532927e-01 4.66228534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023774792 0.009000396 0.023830798 0.012128614 -0.021646430 -0.031885376 -0.002548796 0.001186849 0.010343695 -0.065615169 0.019208980 -0.003512680 -0.006868172 -0.000227091 0.004758608 -0.008464519 0.000248914 -0.006277752 0.017934083 0.019510338 0.011236146 0.018619244 -0.023813920 0.009290321 0.028887805 0.014108075 -0.012129751 0.003689088 -0.012613631 0.006734605 0.011507032 0.006339586 -0.004639356 0.013781898 -0.001236263 -0.001893493 0.001947406 -0.004613160 0.002264907 0.005204082 0.003224954 -0.000200771 -0.005254758 0.000682266 -0.000768801 0.003733906 0.000346201 -0.004845324 -0.005209274 -0.000800237 0.002734978 0.004373677 0.001928820 0.003009679 -0.006256255 -0.002925197 0.002173510 -0.007824369 0.003380240 -0.001136500 0.002933871 -0.005757481 0.002353291 0.004570784 0.004009011 -0.003182472 0.006552587 -0.001585706 -0.000573638 -0.004047973 -0.007955514 -0.007684625 0.065615169 0.012937867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.021381095603 -538.021402045420 -0.000020949817 -538.021399837495 0.000002207925 -538.021402382598 -0.000002545103 -538.021402451270 -0.000000068672 -538.021402458955 -0.000000007686 -538.021402460118 -0.000000001163 -538.021402460173 -0.000000000055 -538.021402460177 -0.000000000004 -538.021402460 9 5.353122805394e+02 -2.628085796928e+03 8.679616496382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 V V V V V V -18.811243 -18.768696 -10.037459 -9.944400 -9.915387 -9.903369 -9.902776 -9.902459 -9.902363 -9.900721 -9.896431 -9.893993 -1.018219 -0.937015 -0.782356 -0.744578 -0.671994 -0.664796 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1.309395 1.321867 1.425608 1.511345 1.591676 1.723975 22.316729 22.445224 22.555372 22.562821 22.606598 22.621151 22.654511 22.691839 22.713569 22.784171 41.456775 41.543523 29.116081 29.116704 15.956894 15.958469 15.955268 15.955503 15.955700 15.954803 15.955831 15.954457 15.955992 15.956373 2.504607 2.860772 1.460154 1.461317 1.585873 1.614802 1.351942 1.678921 1.568636 1.468249 1.543894 1.120259 1.349260 2.086665 1.316100 1.443204 1.410247 1.361382 1.199703 1.644603 1.270460 1.214764 1.317780 1.490289 1.271830 1.228088 1.455175 1.439896 2.372104 2.244847 1.241501 1.286740 2.297947 1.433512 1.406558 1.549242 1.167331 1.585370 1.309796 1.223166 1.305570 1.445563 1.151059 1.154636 1.587129 1.450878 1.297858 1.281186 1.471025 1.146292 1.221194 1.254832 1.191410 1.377967 1.432539 1.187559 1.579350 1.485456 1.432881 1.325375 1.690380 1.463454 1.834888 1.711741 1.505179 1.681711 1.776723 1.754171 1.864012 1.412131 1.890278 1.920349 1.924573 1.663745 1.841500 1.790472 2.466942 2.273898 2.601427 1.684325 1.884632 2.404453 1.885657 2.373374 2.375065 2.252204 2.719504 2.716201 2.035122 1.966878 2.618858 2.640315 2.745909 2.544135 2.769323 2.835721 2.883772 2.912562 2.968316 2.986043 2.839506 3.053084 2.988202 2.807860 3.045195 2.870412 2.663090 2.642662 2.668160 2.607086 2.610587 2.699088 2.688513 2.607266 2.981455 2.873757 3.097160 2.935066 4.806957 5.220511 57.407717 57.398187 57.409239 57.406614 57.393663 57.397529 57.400825 57.397053 57.393706 57.381755 105.854361 105.841000 5.353122805394D+02 PT1389.700S 2017-04-21T02:08:33.000+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 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.394655 -0.207007 0.079525 0.499925 -0.716612 -0.790935 0.119958 -0.372898 -0.407327 -0.270038 -0.264924 -0.243655 0.221906 0.227836 0.234114 0.240808 0.243451 0.230725 0.241059 0.258292 0.229382 0.229360 0.231853 0.379856 0.00000 -9.90337 -9.90278 -9.90246 -9.90236 -9.90072 -9.89643 -9.89399 -1.01822 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22.44522 22.55537 22.56282 22.60660 22.62115 22.65451 22.69184 22.71357 22.78417 41.45677 41.54352 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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|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|V|V|V|V|V|V -18.81124 -18.76870 -10.03746 -9.94440 -9.91539 -9.90337 -9.90278 -9.90246 -9.90236 -9.90072 -9.89643 -9.89399 -1.01822 -0.93702 -0.78236 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.13237 0.85937 0.95243 0.89479 1.01637 1.18693 1.24031 0.25001 0.41431 0.48247 1.13254 0.85914 0.97839 0.85189 1.28473 1.06678 1.02336 0.42962 0.26509 0.31635 1.17436 0.81386 0.72389 0.58198 0.86391 0.85068 0.86754 0.02644 0.03516 0.00137 1.17441 0.81392 0.75237 0.42207 0.88147 0.89658 0.79825 -0.15016 -0.17165 0.11160 1.17427 0.81427 0.72544 0.71540 0.93820 0.92866 0.83299 0.21851 0.23276 0.11891 1.17424 0.81425 0.72310 0.73005 0.93456 0.86018 0.91355 0.24828 0.15185 0.20597 1.17473 0.81381 0.80853 0.26417 0.79733 0.85224 0.75552 0.09108 0.12574 0.17421 1.17438 0.81401 0.75353 0.54276 0.92678 0.89795 0.78904 0.08175 0.13293 0.24056 1.17438 0.81401 0.75033 0.56920 0.91622 0.90664 0.79371 0.02293 0.22170 0.24177 1.17441 0.81412 0.75434 0.53235 0.91511 0.90460 0.78644 0.00902 0.15362 0.21439 1.17441 0.81411 0.75380 0.52928 0.91904 0.89686 0.78942 0.06392 0.07999 0.22206 1.17442 0.81416 0.75520 0.53526 0.93384 0.88486 0.78441 0.13865 0.02577 0.19398 0.51205 0.26209 0.50946 0.26554 0.50909 0.24895 0.51025 0.25859 0.50924 0.23763 0.51042 0.26916 0.51691 0.25106 0.51908 0.23906 0.51639 0.25905 0.51649 0.26044 0.51606 0.25616 0.47306 0.14922 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 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.429360 -0.207894 0.060821 0.471139 -0.699398 -0.756034 0.142634 -0.353702 -0.410896 -0.258401 -0.242901 -0.240551 0.225858 0.224997 0.241965 0.231160 0.253129 0.220422 0.232040 0.241857 0.224555 0.223066 0.227775 0.377720 0.00000 -3.18633825e-01 4.83407841e-01 3.62939964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8099 1.2287 0.9225 1.7368 -61.2924 -68.9079 -73.9128 1.3502 0.0482 -5.3356 6.7453 -0.8702 -5.8751 1.3502 0.0482 -5.3356 0.5371 -3.0385 -8.9764 4.6352 -24.1874 -18.2693 -3.0585 1.2067 3.0956 -5.8582 -1615.1065 -586.1916 -350.8841 97.7666 46.0197 15.2140 -14.2351 14.5087 3.7702 -366.3338 -381.4420 -156.6291 -3.8695 0.7951 5.6220 0 -538.0214025 5.946E-9 3.028E-5 5.014954,-0.646962,-4.367992,1.0038727,0.0358581,-3.9669087 C01 [X(C10H12O2)] -0.3186338 0.4834078 0.36294 @ -0.000017730 -0.000002181 0.000034412 -0.000016562 0.000004290 0.000029236 0.000095825 -0.000120398 0.000089875 -0.000010322 0.000061809 -0.000031519 -0.000026109 -0.000004799 -0.000027539 -0.000039849 0.000069009 -0.000034357 0.000016530 -0.000002429 -0.000084152 0.000034159 -0.000019482 0.000006072 -0.000039447 -0.000026013 0.000012635 -0.000039542 0.000003625 0.000004652 -0.000006468 -0.000019673 0.000002046 0.000007433 0.000025048 -0.000016730 0.000017624 0.000007243 -0.000000259 -0.000010646 -0.000007269 0.000005520 0.000016129 0.000003130 0.000002551 -0.000008162 -0.000004789 0.000008233 0.000015231 -0.000008071 0.000011681 0.000000433 -0.000002956 -0.000004102 0.000006098 0.000009824 -0.000005163 -0.000004422 0.000004979 0.000006240 0.000005371 0.000013162 -0.000011351 -0.000012081 0.000002387 -0.000000254 -0.000010865 0.000006405 -0.000009601 0.000027372 0.000007147 0.000011874 152.1058 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000013222 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31289.inp" -scrdir="/scratch/" chk=000013222-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 000013222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 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 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 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 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| 0.000107 0.000034 0.015286 0.005442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.091683e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.7904681767 144 336 144 44 44 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 24 24 24 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 0 152.1058 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310449 0.000000 2.434267 2.517925 0.000000 3.778246 2.896261 1.543133 0.000000 2.853952 3.595283 1.564778 2.532185 0.000000 2.902906 3.478113 1.557915 2.590335 2.532559 0.000000 1.409551 1.248675 1.543878 2.531670 2.530569 2.489420 0.000000 4.333629 3.019548 2.563907 1.420789 3.128111 3.909330 3.046588 0.000000 4.899547 4.005820 2.591013 1.416421 3.583199 2.929196 3.702292 2.432842 0.000000 5.718921 4.172031 3.869924 2.465150 4.405323 5.053854 4.391219 1.409693 2.816446 0.000000 6.163563 4.937447 3.891099 2.464330 4.742677 4.342375 4.873440 2.814095 1.414912 2.437953 0.000000 6.515278 5.014329 4.398556 2.856843 5.084626 5.236394 5.160207 2.449097 2.451338 1.414876 1.411162 0.000000 3.218780 3.624873 2.220711 2.782411 1.103702 3.511157 2.806406 2.836792 4.006850 4.065163 4.956888 4.987782 0.000000 3.870574 4.517670 2.188282 2.758090 1.104364 2.779455 3.486200 3.458227 3.450894 4.524069 4.520594 4.978115 1.784953 0.000000 2.515611 3.955007 2.209384 3.499417 1.102445 2.748218 2.771939 4.137858 4.514341 5.462747 5.756963 6.161654 1.791498 1.799365 0.000000 3.341224 3.454480 2.219398 2.857011 3.516054 1.104524 2.777378 4.182620 2.905495 5.192148 4.232951 5.220939 4.393722 3.791107 3.783075 0.000000 2.522961 3.798332 2.192042 3.532848 2.764030 1.101898 2.689257 4.736173 4.022176 5.981919 5.436885 6.281816 3.773464 3.144963 2.520666 1.790568 0.000000 3.882102 4.447795 2.195628 2.866498 2.751161 1.104363 3.462254 4.234230 2.836254 5.225654 4.174749 5.209040 3.784651 2.539459 3.053812 1.792941 1.786759 0.000000 3.959894 2.727145 2.760080 2.183764 3.046537 4.279051 2.824984 1.095781 3.430862 2.164801 3.909607 3.434642 2.456383 3.624604 3.919900 4.658922 4.910085 4.751912 0.000000 5.014742 4.465539 2.814443 2.183825 3.842030 2.529894 3.998983 3.433372 1.094120 3.910316 2.164175 3.431815 4.511664 3.610203 4.607587 2.370344 3.608978 2.224978 4.349074 0.000000 6.345295 4.703022 4.735646 3.452879 5.119393 6.031232 5.064361 2.172485 3.912246 1.095862 3.433584 2.180671 4.577559 5.298239 6.144147 6.196022 6.901196 6.250174 2.484417 5.006131 0.000000 7.047669 5.878230 4.765328 3.451203 5.628661 4.944757 5.797184 3.910108 2.176194 3.434576 1.096056 2.177816 5.938440 5.289890 6.603204 4.720029 6.043139 4.630468 5.005617 2.481099 4.344540 0.000000 7.588451 5.991473 5.494194 3.952626 6.135413 6.300429 6.221897 3.443096 3.446210 2.183867 2.181242 1.095784 5.981904 5.975241 7.222477 6.238076 7.358112 6.222829 4.338465 4.335669 2.517174 2.515170 0.000000 0.995385 2.365101 3.298107 4.491641 3.774476 3.775667 1.966984 4.881001 5.632123 6.219565 6.829994 7.088567 3.978645 4.824826 3.430589 4.032834 3.377817 4.805560 4.391357 5.792849 6.748193 7.728601 8.130843 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7756744 0.6348920 0.5656722 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= 4656 NPrTT= 23724 LenC2= 4452 LenP2D= 15742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.53D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.742193983430 -537.734070667690 0.008123315740 -537.907388265396 -0.173317597706 -537.323581197189 0.583807068207 -537.969627162768 -0.646045965578 -538.020507521025 -0.050880358258 -538.021332939930 -0.000825418905 -538.021413601486 -0.000080661556 -538.021422010684 -0.000008409198 -538.021406029188 0.000015981496 -538.021405654366 0.000000374822 -538.021406206684 -0.000000552318 -538.021406207789 -0.000000001105 -538.021406229667 -0.000000021877 -538.021406230430 -0.000000000763 -538.021406230455 -0.000000000025 -538.021406230451 0.000000000004 -538.021406230 17 5.353122505980e+02 -2.628085752737e+03 8.679616277321e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.19D+02 7.21D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 5.59D+01 1.79D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.05D-01 5.99D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 1.04D-04 1.07D-03. 41 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.67D-08 1.17D-05. 5 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.30D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 4.81D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.821 -4.169 106.907 -6.637 -8.454 76.099 243.193 -13.333 212.108 -21.624 -21.187 128.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT855.200S 2017-04-21T02:12:12.000+02:00 -18.81125 -18.76870 -10.03746 -9.94440 -9.91539 -9.90337 -9.90278 -9.90246 -9.90236 -9.90072 -9.89643 -9.89399 -1.01822 -0.93702 -0.78236 -0.74458 -0.67199 -0.66480 -0.62776 -0.59922 -0.55847 -0.54015 -0.50764 -0.46115 -0.43549 -0.42116 -0.41290 -0.40034 -0.39203 -0.38747 -0.37137 -0.36191 -0.35351 -0.34004 -0.33338 -0.32684 -0.31533 -0.31060 -0.29267 -0.29055 -0.27660 -0.23250 -0.22171 -0.21688 -0.05532 -0.03645 -0.03280 0.03518 0.08661 0.09280 0.10297 0.10473 0.11825 0.12899 0.13390 0.14199 0.14745 0.15534 0.15756 0.16624 0.17893 0.18924 0.20295 0.20869 0.22412 0.22767 0.23512 0.25072 0.26064 0.27295 0.27875 0.29260 0.29424 0.30946 0.32312 0.33736 0.34711 0.35751 0.37145 0.37347 0.37957 0.38317 0.40164 0.40726 0.42308 0.42678 0.43029 0.43611 0.45618 0.48262 0.48764 0.49932 0.50593 0.51437 0.53269 0.58935 0.59533 0.61631 0.62529 0.63840 0.65627 0.67555 0.68711 0.70265 0.75861 0.77898 0.80363 0.84355 0.88487 0.90618 0.92908 0.94374 0.95076 0.96764 0.98456 1.00974 1.05396 1.06825 1.08572 1.11469 1.13579 1.15786 1.16536 1.19211 1.21065 1.23401 1.30939 1.32186 1.42560 1.51134 1.59168 1.72397 22.31673 22.44522 22.55537 22.56282 22.60660 22.62115 22.65451 22.69184 22.71357 22.78417 41.45677 41.54352 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 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.429372 -0.207897 0.060707 0.471136 -0.699355 -0.756026 0.142687 -0.353650 -0.410865 -0.258413 -0.242918 -0.240541 0.225849 0.224994 0.241963 0.231160 0.253131 0.220424 0.232034 0.241839 0.224560 0.223061 0.227770 0.377722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.051649 -0.207897 0.060707 0.471136 -0.006549 -0.051312 0.142687 -0.121616 -0.169026 -0.033853 -0.019857 -0.012771 0.00000 -3.27240258e-01 4.68500357e-01 3.74693185e-01 1.39821105e+02 -4.16885504e+00 1.06907223e+02 -6.63696171e+00 -8.45422577e+00 7.60989078e+01 -8.7446 -0.0011 -0.0010 -0.0006 4.8177 12.3995 28.8495 48.5644 106.4474 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 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|A|A|A 28.8124 48.4062 106.4465 182.3876 216.8742 248.5396 269.4257 297.3950 318.8542 326.8119 356.5661 393.4168 404.3833 501.8718 573.0824 581.0176 590.5344 617.7953 684.3305 703.8280 727.3570 767.2755 803.7240 848.0096 908.5804 930.0236 943.2878 972.7879 991.1889 993.7185 1011.5606 1015.9722 1029.5831 1083.3944 1113.2569 1138.1417 1173.3160 1177.6399 1200.9942 1259.2043 1282.2684 1325.1251 1374.5588 1380.3340 1398.0270 1434.3385 1463.4289 1470.1228 1484.3995 1487.7513 1493.2794 1592.6331 1615.3812 1652.4796 2991.0708 2993.2797 3086.4712 3091.6499 3105.1632 3109.9473 3122.2117 3130.2025 3143.8783 3156.4432 3167.8489 3517.4499 7.3212 4.4696 4.5663 3.9168 1.4707 1.8053 2.9018 1.1484 3.4792 2.5176 4.2853 3.8896 2.7979 3.5616 3.8348 3.4502 1.2129 6.3894 4.8887 1.6330 5.1971 2.0973 2.5481 1.2503 1.6876 1.8408 1.5400 1.3962 2.7180 1.7812 1.5025 2.2420 2.4816 1.8001 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