Gaussian 09 GINC-KIMIK2025 CBGUSER 000221658 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,8,6,4,10,13,9,15,7,5,12,11,1,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:31OOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7;s7;s2s9;s3s11;s10s12;s8;s2s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s13;s14;s14;s14;s1;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2839.inp" -scrdir="/scratch/" chk=000221658.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221658 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 5 29 11 15 12 15 5 6 16 17 7 18 8 19 20 9 10 14 21 22 11 23 13 24 12 13 25 26 27 28 30 31 1.4805 0.9982 1.42 1.4874 1.4201 1.4869 1.5523 1.5461 1.1064 1.1129 1.5223 1.1129 1.5485 1.1107 1.1077 1.4227 1.416 1.5455 1.1082 1.1097 1.3935 1.094 1.4185 1.0937 1.409 1.3952 1.093 1.1052 1.1055 1.1065 1.1019 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 11 12 5 5 5 6 6 16 1 1 1 4 4 7 4 4 4 8 8 19 5 5 9 6 6 6 14 14 21 7 7 11 7 7 13 2 2 9 3 3 11 10 10 12 8 8 8 26 26 27 2 2 2 3 3 30 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 29 15 15 6 16 17 16 17 17 4 7 18 7 18 18 8 19 20 19 20 20 9 10 10 14 21 22 21 22 22 11 23 23 13 24 24 9 12 12 11 13 13 12 25 25 26 27 28 27 28 28 3 30 31 30 31 31 108.3966 105.2304 105.2158 113.7433 108.0926 108.3516 110.702 108.5422 107.1857 109.9601 106.6446 109.6046 113.1566 108.3033 109.132 113.7502 108.9025 109.3175 108.8132 109.3702 106.4271 119.7351 119.8831 120.3611 113.9478 108.5633 109.3095 108.9698 109.451 106.3165 117.2708 121.5453 121.1815 121.7354 118.4826 119.7449 127.4243 110.4636 122.0797 110.5022 127.8053 121.6572 116.8893 121.7465 121.3624 111.749 111.0425 110.8314 107.5411 107.6885 107.8113 107.7768 108.963 109.0072 108.9875 109.0397 112.9374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 29 29 29 15 15 11 11 11 15 15 12 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 1 1 4 4 18 18 4 4 4 19 19 19 20 20 20 5 5 10 10 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 23 23 7 7 24 24 2 2 9 9 3 3 11 11 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 11 11 15 15 15 12 12 15 15 15 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 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 4 7 18 9 12 3 30 31 11 13 2 30 31 1 7 18 1 7 18 1 7 18 8 19 20 8 19 20 8 19 20 9 10 9 10 9 10 14 21 22 14 21 22 14 21 22 11 23 11 23 13 24 13 24 26 27 28 26 27 28 26 27 28 2 12 2 12 12 25 12 25 3 13 3 13 10 25 10 25 -49.038 -172.0798 69.9112 -176.5913 5.4674 -8.7447 -126.8731 109.4702 -5.5205 176.6355 8.7617 126.8744 -109.4323 175.5401 -65.331 55.796 -61.0934 58.0355 179.1625 54.7472 173.8761 -64.9969 -173.3114 -51.7725 64.1262 64.7562 -173.7049 -57.8062 -52.6255 68.9135 -175.1878 -139.618 42.0304 99.3591 -78.9925 -21.2986 160.3498 -64.0539 174.3208 58.7456 174.3575 52.7322 -62.8429 58.4795 -63.1458 -178.721 -177.603 2.9491 0.7406 -178.7073 178.1835 -4.0385 -0.1577 177.6204 64.154 -175.7698 -55.9652 -174.4459 -54.3698 65.4348 -58.5682 61.508 -178.6875 -178.3771 -0.6536 1.0729 178.7964 -0.5278 178.9856 -178.2784 1.235 0.0336 178.0325 -178.0369 -0.038 178.2554 -1.26 0.6279 -178.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6831 LenP2D= 22706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.17D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 2 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00230 0.00472 0.00627 0.00735 0.01303 0.01701 0.01844 0.01862 0.01876 0.01952 0.01989 0.02019 0.02046 0.03298 0.03320 0.03346 0.04707 0.04713 0.04731 0.04755 0.05265 0.05351 0.05436 0.07176 0.07941 0.08429 0.08455 0.08491 0.09740 0.11475 0.11738 0.12286 0.12308 0.12334 0.15989 0.15999 0.15999 0.16000 0.16000 0.16000 0.16176 0.17856 0.19602 0.21927 0.21928 0.21961 0.22495 0.23518 0.23843 0.24602 0.24931 0.24993 0.27454 0.27782 0.27990 0.28038 0.30152 0.32170 0.32293 0.32294 0.32530 0.32632 0.32788 0.32847 0.32976 0.32988 0.33021 0.33078 0.33119 0.33177 0.33475 0.34354 0.34394 0.34472 0.34491 0.38839 0.39928 0.40526 0.42092 0.42823 0.43268 0.44554 0.45301 0.48360 RFO step: Lambda=-9.10030929D-07. 1 2 0.00113891 0.00000047 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.79799 1.87445 2.68399 2.81094 2.68409 2.81000 2.93349 2.92179 2.09072 2.10307 2.87693 2.10312 2.92622 2.09884 2.09325 2.69231 2.67783 2.92056 2.09429 2.09702 2.63849 2.06733 2.68523 2.06673 2.66395 2.64085 2.06538 2.08843 2.08915 2.09095 2.08229 2.09019 1.88939 1.83697 1.83661 1.98549 1.88644 1.89090 1.93210 1.89444 1.87075 1.91980 1.86043 1.91321 1.97498 1.89017 1.90476 1.98544 1.90067 1.90798 1.89912 1.90878 1.85750 2.09020 2.09235 2.10027 1.98877 1.89486 1.90777 1.90186 1.91026 1.85557 2.04745 2.12082 2.11487 2.12444 2.06761 2.09049 2.22464 1.92752 2.13045 1.92842 2.23130 2.12285 2.04078 2.12457 2.11781 1.95038 1.93807 1.93437 1.87695 1.87952 1.88166 1.88092 1.90189 1.90258 1.90228 1.90311 1.97099 -0.85581 -3.00316 1.22069 -3.08162 0.09604 -0.15360 -2.21543 1.90960 -0.09694 3.08237 0.15388 2.21546 -1.90897 3.06445 -1.14019 0.97390 -1.06549 1.01305 3.12713 0.95614 3.03469 -1.13442 -3.02495 -0.90368 1.11912 1.13008 -3.03183 -1.00903 -0.91862 1.20265 -3.05773 -2.43481 0.73531 1.73591 -1.37715 -0.36992 2.80021 -1.11888 3.04151 1.02433 3.04217 0.91937 -1.09781 1.01979 -1.10301 -3.12019 -3.09989 0.05131 0.01304 -3.11895 3.11013 -0.07001 -0.00277 3.10028 1.11903 -3.06842 -0.97744 -3.04523 -0.94951 1.14148 -1.02281 1.07292 -3.11928 -3.11324 -0.01153 0.01878 3.12049 -0.00929 3.12393 -3.11184 0.02137 0.00057 3.10718 -3.10724 -0.00063 3.11112 -0.02213 0.01103 -3.12222 0.00007 -0.00038 -0.00005 -0.00003 -0.00006 -0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00021 -0.00006 0.00000 -0.00001 0.00000 -0.00016 0.00001 -0.00026 0.00000 -0.00004 -0.00014 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00029 -0.00006 -0.00005 -0.00007 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00008 0.00011 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00008 0.00005 0.00003 0.00004 0.00003 -0.00007 -0.00006 0.00004 0.00001 0.00001 -0.00006 0.00005 -0.00008 0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 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 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.08915 2.09094 2.08226 2.09021 1.89116 1.83668 1.83639 1.98515 1.88656 1.89113 1.93209 1.89442 1.87078 1.91941 1.86121 1.91295 1.97498 1.89009 1.90472 1.98534 1.90071 1.90789 1.89919 1.90886 1.85751 2.09000 2.09232 2.10050 1.98875 1.89479 1.90781 1.90188 1.91029 1.85558 2.04710 2.12105 2.11499 2.12463 2.06784 2.09007 2.22443 1.92765 2.13054 1.92843 2.23107 2.12306 2.04043 2.12469 2.11804 1.95038 1.93807 1.93437 1.87695 1.87952 1.88166 1.88110 1.90177 1.90253 1.90219 1.90309 1.97110 -0.85614 -3.00374 1.21986 -3.08110 0.09663 -0.15460 -2.21636 1.90865 -0.09760 3.08186 0.15491 2.21639 -1.90798 3.06366 -1.14027 0.97370 -1.06644 1.01282 3.12679 0.95542 3.03468 -1.13454 -3.02533 -0.90401 1.11878 1.12979 -3.03207 -1.00928 -0.91894 1.20238 -3.05801 -2.43563 0.73479 1.73505 -1.37772 -0.37063 2.79978 -1.11888 3.04154 1.02437 3.04213 0.91938 -1.09780 1.01966 -1.10310 -3.12028 -3.09979 0.05146 0.01284 -3.11909 3.10994 -0.07052 -0.00265 3.10008 1.11882 -3.06864 -0.97765 -3.04554 -0.94981 1.14118 -1.02308 1.07265 -3.11955 -3.11300 -0.01137 0.01896 3.12060 -0.00928 3.12376 -3.11152 0.02152 0.00061 3.10708 -3.10713 -0.00067 3.11089 -0.02218 0.01097 -3.12210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000055 0.005492 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.173055e-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 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 5 29 11 15 12 15 5 6 16 17 7 18 8 19 20 9 10 14 21 22 11 23 13 24 12 13 25 26 27 28 30 31 1.4806 0.9919 1.4203 1.4875 1.4204 1.487 1.5523 1.5461 1.1064 1.1129 1.5224 1.1129 1.5485 1.1107 1.1077 1.4247 1.417 1.5455 1.1082 1.1097 1.3962 1.094 1.421 1.0937 1.4097 1.3975 1.0929 1.1052 1.1055 1.1065 1.1019 1.1061 -DE/DX = 0.0001|-DE/DX = -0.0004|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 11 12 5 5 5 6 6 16 1 1 1 4 4 7 4 4 4 8 8 19 5 5 9 6 6 6 14 14 21 7 7 11 7 7 13 2 2 9 3 3 11 10 10 12 8 8 8 26 26 27 2 2 2 3 3 30 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 29 15 15 6 16 17 16 17 17 4 7 18 7 18 18 8 19 20 19 20 20 9 10 10 14 21 22 21 22 22 11 23 23 13 24 24 9 12 12 11 13 13 12 25 25 26 27 28 27 28 28 3 30 31 30 31 31 108.2539 105.2507 105.2301 113.7604 108.085 108.3406 110.7012 108.5432 107.1858 109.9966 106.5949 109.6188 113.1578 108.2989 109.1345 113.7576 108.9003 109.319 108.8115 109.365 106.4268 119.7597 119.8831 120.3368 113.9481 108.5677 109.3072 108.9686 109.45 106.3163 117.31 121.5143 121.1733 121.7217 118.4655 119.7761 127.4627 110.4386 122.066 110.4901 127.8439 121.6306 116.9283 121.7286 121.3413 111.7485 111.043 110.8314 107.5412 107.6885 107.8111 107.7689 108.9701 109.0098 108.9926 109.0404 112.9297 -DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 29 29 29 15 15 11 11 11 15 15 12 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 1 1 4 4 18 18 4 4 4 19 19 19 20 20 20 5 5 10 10 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 23 23 7 7 24 24 2 2 9 9 3 3 11 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 11 11 15 15 15 12 12 15 15 15 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 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 4 7 18 9 12 3 30 31 11 13 2 30 31 1 7 18 1 7 18 1 7 18 8 19 20 8 19 20 8 19 20 9 10 9 10 9 10 14 21 22 14 21 22 14 21 22 11 23 11 23 13 24 13 24 26 27 28 26 27 28 26 27 28 2 12 2 12 12 25 12 25 3 13 3 13 10 25 10 -49.0346 -172.0683 69.9401 -176.5636 5.5027 -8.8009 -126.9349 109.4118 -5.5545 176.6068 8.8168 126.9363 -109.3762 175.5803 -65.3278 55.8001 -61.0482 58.0437 179.1716 54.7828 173.8747 -64.9974 -173.317 -51.7769 64.1211 64.7488 -173.7111 -57.8131 -52.6331 68.907 -175.195 -139.5045 42.1303 99.4601 -78.9051 -21.1946 160.4402 -64.1072 174.2656 58.6896 174.3033 52.6761 -62.8999 58.4294 -63.1978 -178.7738 -177.6106 2.9397 0.7471 -178.7026 178.1972 -4.0112 -0.1585 177.6331 64.1159 -175.8077 -56.0031 -174.479 -54.4027 65.402 -58.6028 61.4736 -178.7218 -178.3757 -0.6606 1.076 178.7911 -0.5322 178.9879 -178.2955 1.2247 0.0328 178.0284 -178.0318 -0.0363 178.254 -1.2682 0.6319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,8,6,4,10,13,9,15,7,5,12,11,1,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:31OOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7;s7;s2s9;s3s11;s10s12;s8;s2s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s13;s14;s14;s14;s1;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053156 0.000000 6.349658 2.402835 0.000000 2.484041 5.879106 6.475846 0.000000 1.480459 5.065272 5.720715 1.552317 0.000000 3.879342 5.564942 6.500919 1.546063 2.594736 0.000000 2.408336 3.765661 4.199707 2.566219 1.522263 3.162327 0.000000 5.068255 6.884037 7.723476 2.591611 3.979800 1.548468 4.622224 0.000000 3.638770 2.522548 3.647793 3.491842 2.547504 3.517799 1.422714 5.015462 0.000000 2.822122 4.182868 3.761502 3.306161 2.543684 4.080095 1.416019 5.347633 2.462878 0.000000 4.730963 1.419977 2.324547 4.659678 3.805822 4.593014 2.404749 5.981824 1.393515 2.777039 0.000000 4.953780 2.323941 1.420052 5.102470 4.316276 5.264625 2.794661 6.555134 2.452118 2.397683 1.409031 0.000000 4.193104 3.646305 2.528212 4.579201 3.861435 5.085587 2.475988 6.308378 2.881359 1.418547 2.448525 1.395152 0.000000 5.526991 7.411748 7.803275 3.174896 4.642697 2.594046 5.080536 1.545493 5.665518 5.416133 6.429114 6.695010 6.258992 0.000000 6.956102 1.487376 1.486906 6.862568 6.106494 6.615648 4.660177 7.846068 3.676659 4.649521 2.310474 2.309929 3.679164 8.135586 0.000000 2.719136 6.148026 6.339443 1.106363 2.168048 2.196293 2.780130 2.895953 3.898056 3.023484 4.848872 4.991214 4.241987 2.898419 6.928490 0.000000 2.674745 6.879868 7.545496 1.112913 2.176263 2.173297 3.503059 2.770416 4.435587 4.236110 5.680164 6.155851 5.577696 3.448587 7.921425 1.786122 0.000000 2.129779 5.078106 6.153208 2.175623 1.112907 2.794691 2.160171 4.207056 2.633094 3.430087 4.012299 4.814545 4.621493 5.175321 6.302950 3.079997 2.522145 0.000000 4.123578 5.490269 6.798651 2.176339 2.771427 1.110662 3.437792 2.177281 3.492976 4.613090 4.677572 5.595230 5.606275 3.532244 6.711900 3.100501 2.554656 2.509746 0.000000 4.235782 4.729137 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85941 0.94554 0.93393 1.08712 1.12974 1.20878 0.32013 0.38627 0.45463 1.13241 0.85926 0.95375 0.90944 1.03001 1.24518 1.13013 0.23704 0.40333 0.37111 1.13242 0.85925 0.95384 0.90962 1.07923 1.26631 1.05963 0.30349 0.42452 0.27726 1.17432 0.81417 0.72672 0.62876 0.86988 0.87421 0.91025 0.12402 0.11144 0.19897 1.17445 0.81396 0.73760 0.64282 0.89824 0.78309 0.86094 0.10068 0.07941 0.14670 1.17430 0.81426 0.72403 0.62131 0.89256 0.87447 0.88714 0.12339 0.10479 0.13629 1.17437 0.81400 0.75516 0.38743 0.87314 0.80769 0.91132 -0.10976 0.13803 -0.31130 1.17431 0.81428 0.72336 0.62559 0.87871 0.89082 0.87705 0.13572 0.13013 0.11866 1.17430 0.81406 0.74389 0.55565 0.87636 0.82440 0.94447 0.17272 0.23385 0.22225 1.17436 0.81407 0.74889 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-719.3183 -796.6518 -283.3770 -14.9981 -28.1651 0.0603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,8,6,4,10,13,9,15,7,5,12,11,1,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:31OOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7;s7;s2s9;s3s11;s10s12;s8;s2s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s13;s14;s14;s14;s1;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.056766 0.000000 6.353665 2.402867 0.000000 2.484754 5.885205 6.481069 0.000000 1.480635 5.070482 5.725754 1.552337 0.000000 3.880159 5.571907 6.506035 1.546146 2.595074 0.000000 2.407813 3.770511 4.204615 2.566372 1.522405 3.162788 0.000000 5.069228 6.891236 7.728541 2.591809 3.980140 1.548490 4.622673 0.000000 3.639761 2.525687 3.650966 3.494708 2.549653 3.521084 1.424710 5.018819 0.000000 2.822498 4.187325 3.766415 3.306219 2.544684 4.080098 1.417044 5.347253 2.465201 0.000000 4.734323 1.420304 2.325179 4.664862 3.810515 4.598393 2.409270 5.987181 1.396228 2.781133 0.000000 4.957563 2.324408 1.420361 5.107213 4.321008 5.269032 2.799239 6.559382 2.454911 2.402227 1.409700 0.000000 4.195518 3.648899 2.530993 4.581716 3.864552 5.087678 2.478830 6.310069 2.883854 1.420965 2.450822 1.397479 0.000000 5.528373 7.418311 7.807846 3.175638 4.643337 2.594070 5.080956 1.545494 5.668769 5.415251 6.434017 6.698745 6.259960 0.000000 6.960111 1.487483 1.486988 6.868347 6.111788 6.621807 4.665323 7.852350 3.680070 4.654478 2.311129 2.310458 3.682079 8.141277 0.000000 2.719450 6.154092 6.344803 1.106361 2.167964 2.196355 2.780204 2.896105 3.901034 3.022893 4.854052 4.995971 4.244124 2.899239 6.934368 0.000000 2.675667 6.885776 7.550650 1.112899 2.176126 2.173373 3.503106 2.770719 4.438141 4.236261 5.685178 6.160573 5.580317 3.449760 7.927062 1.786110 0.000000 2.130125 5.083090 6.157924 2.175594 1.112922 2.795054 2.160339 4.207450 2.634598 3.431392 4.016560 4.818921 4.624643 5.175944 6.307985 3.079914 2.521938 0.000000 4.124547 5.497018 6.803535 2.176382 2.771847 1.110659 3.438332 2.177276 3.495818 4.613603 4.682620 5.599464 5.608659 3.532207 6.717810 3.100537 2.554659 2.510254 0.000000 4.236354 4.736329 5.595595 2.179625 2.873423 1.107703 2.864061 2.182278 2.988537 3.662673 3.824012 4.453010 4.420862 2.830012 5.683332 2.513614 3.088898 3.189505 1.776624 0.000000 5.976544 6.957268 7.993478 3.526570 4.756437 2.172313 5.250760 1.108248 5.374214 6.058431 6.249157 6.938118 6.886205 2.174914 7.935445 3.905041 3.758136 4.828526 2.444396 2.520437 0.000000 5.146998 7.724408 8.626249 2.828764 4.237731 2.183008 5.178540 1.109693 5.679075 5.960854 6.780545 7.390863 7.062168 2.182229 8.763931 3.253122 2.549863 4.351498 2.523466 3.096443 1.775004 0.000000 4.001689 2.832934 4.497985 3.658595 2.780152 3.435253 2.203635 4.922718 1.093984 3.464481 2.174295 3.447928 3.977636 5.838731 4.218198 4.321853 4.459323 2.422951 3.069069 3.066226 5.143017 5.493930 0.000000 2.515969 5.279882 4.690505 3.292832 2.721701 4.370114 2.163667 5.479289 3.444313 1.093666 3.874169 3.400332 2.181462 5.382471 5.693541 2.776359 4.050620 3.752940 5.017909 4.149874 6.331448 5.970260 4.355517 0.000000 4.860415 4.499643 2.843692 5.363607 4.745493 5.955384 3.474160 7.063404 3.976677 2.201627 3.445424 2.176320 1.092950 6.813397 4.225824 4.851387 6.319739 5.588851 6.572588 5.294029 7.680337 7.816248 5.070340 2.539026 0.000000 5.001534 7.703040 7.876960 2.911422 4.384600 2.909079 4.927059 2.208089 5.768698 5.088555 6.573585 6.693242 6.037817 1.105152 8.385314 2.363274 3.069453 5.069177 3.923276 3.255724 3.107098 2.536283 6.058252 4.843082 6.497285 0.000000 6.541857 8.397029 8.798816 4.192579 5.696447 3.548237 6.183254 2.199489 6.731612 6.505972 7.474661 7.740815 7.316760 1.105530 9.097276 3.935065 4.300700 6.172886 4.358405 3.821616 2.491289 2.544305 6.846872 6.437372 7.826575 1.783263 0.000000 5.766259 6.826355 7.062970 3.517430 4.797350 2.833331 4.893283 2.197526 5.360639 5.087251 5.910462 6.071080 5.711934 1.106483 7.405594 3.117949 4.078707 5.402771 3.817785 2.619074 2.559688 3.107596 5.645325 5.174555 6.217140 1.785711 1.787411 0.000000 0.991918 6.927502 7.317470 2.570221 2.023917 4.020152 3.270194 5.009971 4.449972 3.738936 5.629169 5.911755 5.137161 5.512673 7.888899 2.880740 2.327744 2.448705 4.223521 4.602131 5.966290 4.875089 4.663843 3.320233 5.768583 4.920240 6.440261 5.932478 0.000000 7.614185 2.119533 2.119389 7.756810 6.862107 7.569991 5.432258 8.854160 4.416272 5.421774 3.099171 3.098815 4.419091 9.200989 1.101899 7.866438 8.784346 6.978586 7.585281 6.677996 8.934631 9.731050 4.867824 6.440187 4.877591 9.424510 10.169416 8.490324 8.558957 0.000000 7.630440 2.123172 2.123131 7.211258 6.664031 6.771387 5.256196 7.849276 4.269210 5.246287 2.976289 2.975710 4.271802 8.056958 1.106082 7.234893 8.294399 6.884702 6.912721 5.749315 7.816056 8.831605 4.743325 6.267069 4.751667 8.407339 8.934368 7.229869 8.525406 1.840457 0.000000 0.9160524 0.3079158 0.2736737 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= 178 178 178 178 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6831 LenP2D= 22705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.22D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.339913047579 -691.391702800289 -0.051789752710 -691.589743622137 -0.198040821848 -691.602347350003 -0.012603727866 -691.621862320990 -0.019514970987 -691.622957059800 -0.001094738810 -691.623027780140 -0.000070720340 -691.623034331757 -0.000006551617 -691.623195973437 -0.000161641680 -691.623195600191 0.000000373246 -691.623196385598 -0.000000785408 -691.623196465023 -0.000000079425 -691.623196477681 -0.000000012658 -691.623196478513 -0.000000000832 -691.623196478534 -0.000000000020 -691.623196478546 -0.000000000012 -691.623196479 16 6.882654024596e+02 -3.573587895317e+03 1.213846868910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.01210967e-01 -4.71645882e-01 4.09198960e-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 25 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005049868 0.002209295 0.000198239 -0.000192558 -0.000085037 0.000060621 -0.000188130 -0.000071676 0.000060927 -0.000029740 -0.000018011 0.000053478 0.000347773 -0.000002924 0.000096341 0.000035679 -0.000015930 -0.000001417 0.001232119 0.000661974 -0.000333318 -0.000002453 -0.000013152 -0.000001453 0.001047548 0.000506031 0.001519689 0.001398177 0.000728382 -0.000502344 -0.001648658 -0.000862067 0.000049025 -0.001254823 -0.000679424 0.000827674 -0.000450302 -0.000141434 -0.001750106 0.000003561 0.000005591 -0.000011674 -0.000083114 -0.000053813 0.000029978 -0.000008521 0.000013018 -0.000000963 -0.000016748 0.000011191 0.000005148 0.000006144 -0.000028554 0.000028302 0.000001939 -0.000009832 -0.000002158 -0.000004577 -0.000016078 -0.000009558 0.000008325 -0.000012115 -0.000007256 0.000000157 -0.000001574 -0.000010280 0.000024437 0.000001584 -0.000013882 0.000051046 0.000023026 0.000043940 -0.000004529 0.000009493 0.000011248 -0.000002655 0.000009422 -0.000008766 0.000004544 0.000005931 -0.000018365 0.000000315 0.000001780 -0.000014576 -0.005303048 -0.002124342 -0.000303262 -0.000016684 -0.000027688 0.000008359 -0.000005094 -0.000023066 -0.000003590 0.005303048 0.000935202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.623229863473 -691.623242940625 -0.000013077152 -691.623244730112 -0.000001789488 -691.623250822803 -0.000006092691 -691.623251042831 -0.000000220027 -691.623251056950 -0.000000014119 -691.623251060420 -0.000000003470 -691.623251060805 -0.000000000385 -691.623251060819 -0.000000000013 -691.623251060832 -0.000000000013 -691.623251061 10 6.882474956145e+02 -3.572594658263e+03 1.213358114506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807940 -18.807598 -18.757062 -10.015605 -9.966542 -9.965622 -9.954763 -9.912427 -9.911603 -9.911440 -9.901117 -9.897577 -9.893426 -9.893111 -9.881177 -1.024742 -0.941400 -0.924464 -0.785674 -0.729889 -0.702231 -0.684928 -0.664970 -0.624313 -0.597375 -0.568343 -0.562469 -0.533492 -0.509175 -0.470098 -0.462545 -0.459160 -0.444068 -0.437046 -0.416921 -0.398443 -0.394402 -0.389127 -0.371757 -0.360410 -0.353774 -0.349559 -0.335700 -0.329666 -0.318563 -0.312143 -0.307883 -0.304535 -0.300214 -0.282725 -0.281168 -0.269551 -0.267256 -0.221202 -0.214474 -0.179617 -0.035749 -0.027707 0.029148 0.043867 0.055089 0.070839 0.088773 0.092949 0.097716 0.103320 0.106002 0.117259 0.119749 0.129084 0.148436 0.149351 0.158778 0.162244 0.165951 0.176154 0.179487 0.183912 0.187981 0.197280 0.204343 0.208502 0.211491 0.218952 0.233109 0.236240 0.239741 0.247485 0.251354 0.276513 0.279725 0.286142 0.295680 0.296949 0.306113 0.311475 0.320200 0.329002 0.337151 0.357840 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1.526803 1.581206 1.711686 1.312418 1.438363 1.549410 1.313625 1.346823 1.660137 1.109388 1.243465 1.135094 1.301376 1.355193 1.496560 1.286525 1.261312 1.321755 1.315052 2.329675 1.566322 2.183681 1.491881 1.423411 1.234034 1.132251 1.524054 1.753596 1.752875 1.887815 1.921305 1.541568 1.686613 2.132656 1.549427 2.303447 1.962714 1.230086 1.693790 1.033433 1.317203 1.456142 1.225977 1.201279 1.451566 1.158692 1.305799 1.100001 1.474455 1.266678 1.300680 1.659340 1.736263 1.609954 1.770540 1.434006 1.123928 1.268272 1.418869 1.495736 1.180624 1.251509 1.749224 1.709177 1.580418 1.387716 1.662498 1.468994 1.470103 1.526505 1.326517 1.524152 1.458269 1.343483 1.451115 2.118231 1.807937 1.965165 2.028748 1.885493 1.972361 1.945578 1.734708 2.205351 1.995198 2.048221 2.016069 2.155132 1.821069 2.283785 1.827859 2.054288 2.046553 1.758716 1.893422 2.318491 2.551766 2.967743 2.338007 2.434437 2.353593 2.165140 2.422768 2.518341 2.414644 2.404470 2.718518 2.732367 2.552754 2.861904 2.984434 2.723436 3.034720 2.908239 2.871619 2.818464 2.944013 3.010588 2.759645 2.938599 2.865814 2.864151 2.522867 2.654810 2.685793 2.861175 2.800507 2.642137 2.849522 2.656618 2.821909 2.676058 2.631662 2.744743 2.875212 2.872569 2.819075 2.772524 2.965418 5.002269 5.206330 5.460242 57.406382 57.395171 57.414540 57.411605 57.406297 57.406974 57.400473 57.383847 57.386528 57.377706 57.398625 57.385239 105.847635 105.845017 105.839120 6.882474956145D+02 PT411.600S 2017-12-11T12:37:29.000+01:00 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 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.457946 -0.271675 -0.265578 -0.432738 -0.237900 -0.352529 0.559945 -0.368636 -0.561955 -0.371873 0.197724 0.162350 -0.331067 -0.691761 -0.203226 0.237769 0.177462 0.196411 0.187275 0.217756 0.203028 0.190438 0.256333 0.264862 0.247807 0.219932 0.214477 0.212695 0.331607 0.238418 0.230598 0.00000 -9.96562 -9.95476 -9.91243 -9.91160 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80794 -18.80760 -18.75706 -10.01561 -9.96654 -9.96562 -9.95476 -9.91243 -9.91160 -9.91144 -9.90112 -9.89758 -9.89343 -9.89311 -9.88118 -1.02474 -0.94140 -0.92446 -0.78567 -0.72989 -0.70223 -0.68493 -0.66497 -0.62431 -0.59737 -0.56834 -0.56247 -0.53349 -0.50917 -0.47010 -0.46254 -0.45916 -0.44407 -0.43705 -0.41692 -0.39844 -0.39440 -0.38913 -0.37176 -0.36041 -0.35377 -0.34956 -0.33570 -0.32967 -0.31856 -0.31214 -0.30788 -0.30454 -0.30021 -0.28272 -0.28117 -0.26955 -0.26726 -0.22120 -0.21447 -0.17962 -0.03575 -0.02771 0.02915 0.04387 0.05509 0.07084 0.08877 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85942 0.94546 0.93232 1.08980 1.12984 1.20898 0.31796 0.38602 0.45485 1.13242 0.85926 0.95377 0.90951 1.02979 1.24510 1.13021 0.23709 0.40336 0.37124 1.13242 0.85925 0.95387 0.90969 1.07889 1.26644 1.05962 0.30337 0.42470 0.27739 1.17432 0.81417 0.72670 0.62883 0.86991 0.87415 0.91033 0.12390 0.11123 0.19910 1.17445 0.81396 0.73755 0.64324 0.89823 0.78302 0.86099 0.10091 0.07956 0.14716 1.17430 0.81426 0.72403 0.62134 0.89260 0.87437 0.88715 0.12345 0.10470 0.13628 1.17437 0.81400 0.75514 0.38900 0.87271 0.80717 0.91061 -0.10979 0.13831 -0.31052 1.17431 0.81428 0.72336 0.62556 0.87869 0.89082 0.87707 0.13572 0.13007 0.11867 1.17430 0.81406 0.74387 0.55736 0.87510 0.82369 0.94390 0.17233 0.23448 0.22150 1.17436 0.81407 0.74888 0.56028 0.88764 0.79865 0.92918 0.14048 0.20244 0.11557 1.17438 0.81393 0.77113 0.31594 0.86771 0.85830 0.83761 0.00342 0.17007 -0.01008 1.17439 0.81395 0.77137 0.33022 0.76699 0.83926 0.95594 0.01538 0.16444 0.00591 1.17433 0.81413 0.74665 0.54130 0.88616 0.81438 0.93221 0.07132 0.20920 0.14108 1.17426 0.81440 0.72544 0.68057 0.91748 0.90469 0.87882 0.22751 0.21219 0.15636 1.17462 0.81399 0.77704 0.61851 0.87787 0.95867 0.65502 0.10695 0.16560 0.05470 0.51292 0.24933 0.51280 0.30972 0.51741 0.28603 0.51408 0.29863 0.51271 0.26948 0.51461 0.28233 0.51367 0.29591 0.51151 0.23266 0.51186 0.22364 0.51132 0.24124 0.51276 0.26734 0.51123 0.27428 0.51020 0.27708 0.49042 0.17796 0.51484 0.24669 0.51465 0.25470 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 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.457026 -0.271733 -0.265637 -0.432627 -0.239062 -0.352477 0.559004 -0.368548 -0.560597 -0.371558 0.197582 0.162137 -0.330777 -0.691716 -0.202967 0.237757 0.177482 0.196555 0.187286 0.217811 0.203059 0.190422 0.255827 0.264505 0.247443 0.219904 0.214490 0.212721 0.331618 0.238477 0.230644 0.00000 7.02990372e-01 -4.73972140e-01 4.10570991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7868 -1.2047 1.0436 2.3944 -77.1439 -91.8325 -89.9680 8.1459 -1.2773 0.9027 9.1709 -5.5177 -3.6532 8.1459 -1.2773 0.9027 -60.2712 -11.4366 -9.1314 -7.7319 4.6356 20.2247 -8.1545 5.9997 13.3236 6.2146 -3639.4500 -1000.2629 -604.3687 152.1214 -162.0163 82.2378 92.2165 -6.8979 88.9874 -720.4711 -797.8122 -283.4831 -15.1066 -28.0372 0.0775 0 -691.6232511 4.406E-9 9.328E-5 6.8183347,-4.1022726,-2.7160621,6.0562416,-0.9496152,0.6711082 C01 [X(C12H16O3)] 0.7029904 -0.4739721 0.410571 @ 0.000589203 0.000093635 0.000162672 0.000014637 0.000020304 0.000041996 0.000006594 0.000030151 -0.000040643 0.000011340 0.000038838 -0.000032145 -0.000241267 -0.000117587 0.000004066 -0.000021909 0.000017846 0.000005601 -0.000206181 -0.000125896 0.000093101 0.000010247 0.000006943 -0.000018779 0.000039448 0.000004516 -0.000077980 -0.000163400 -0.000096934 0.000117042 0.000055463 0.000017799 -0.000078414 0.000125104 0.000049562 0.000030091 0.000097182 0.000047943 0.000038381 -0.000002357 0.000004439 -0.000012634 0.000060984 0.000012436 -0.000016988 0.000003919 -0.000003017 -0.000000786 0.000016325 -0.000006994 0.000005008 0.000004918 0.000008719 -0.000002170 -0.000000360 -0.000007602 -0.000002672 -0.000001580 0.000007853 -0.000010400 -0.000003155 0.000001324 -0.000013956 0.000004669 -0.000002900 -0.000005828 -0.000002046 -0.000016299 0.000019932 -0.000044981 0.000005356 -0.000025376 0.000000248 0.000014718 -0.000008502 -0.000000773 0.000009829 -0.000011305 0.000002365 0.000007298 -0.000017483 0.000003350 0.000006381 -0.000014044 -0.000392688 -0.000014512 -0.000120122 0.000016173 -0.000001748 -0.000000176 0.000018527 -0.000012399 -0.000007487 192.12659999999994 AuxInfo=1/0/N:14,8,6,4,10,13,9,15,7,5,12,11,1,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:31OOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7;s7;s2s9;s3s11;s10s12;s8;s2s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s13;s14;s14;s14;s1;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000221658 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,8,6,4,10,13,9,15,7,5,12,11,1,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:31OOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7;s7;s2s9;s3s11;s10s12;s8;s2s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s13;s14;s14;s14;s1;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19886.inp" -scrdir="/scratch/" chk=000221658-Freq.chk nprocshared=4 mem=7GB #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 000221658 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000571 0.000107 0.168010 0.030760 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.682358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.3657855390 182 424 182 56 56 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 31 31 31 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 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,8,6,4,10,13,9,15,7,5,12,11,1,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:31OOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7;s7;s2s9;s3s11;s10s12;s8;s2s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s13;s14;s14;s14;s1;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.056767 0.000000 6.353666 2.402867 0.000000 2.484754 5.885205 6.481069 0.000000 1.480635 5.070482 5.725755 1.552337 0.000000 3.880158 5.571907 6.506035 1.546146 2.595075 0.000000 2.407814 3.770511 4.204614 2.566372 1.522406 3.162789 0.000000 5.069228 6.891235 7.728541 2.591810 3.980140 1.548490 4.622673 0.000000 3.639761 2.525688 3.650967 3.494708 2.549653 3.521084 1.424710 5.018819 0.000000 2.822499 4.187326 3.766415 3.306219 2.544684 4.080098 1.417044 5.347253 2.465200 0.000000 4.734323 1.420304 2.325180 4.664861 3.810515 4.598393 2.409269 5.987180 1.396228 2.781133 0.000000 4.957563 2.324408 1.420361 5.107213 4.321008 5.269032 2.799238 6.559382 2.454912 2.402227 1.409701 0.000000 4.195518 3.648899 2.530992 4.581716 3.864552 5.087678 2.478830 6.310070 2.883853 1.420965 2.450821 1.397478 0.000000 5.528372 7.418311 7.807846 3.175638 4.643337 2.594070 5.080956 1.545494 5.668769 5.415251 6.434017 6.698745 6.259960 0.000000 6.960111 1.487483 1.486988 6.868347 6.111789 6.621808 4.665323 7.852350 3.680071 4.654478 2.311129 2.310459 3.682079 8.141277 0.000000 2.719450 6.154092 6.344803 1.106362 2.167965 2.196356 2.780205 2.896106 3.901035 3.022893 4.854051 4.995971 4.244125 2.899238 6.934369 0.000000 2.675667 6.885775 7.550649 1.112899 2.176126 2.173372 3.503106 2.770720 4.438140 4.236261 5.685178 6.160573 5.580317 3.449760 7.927062 1.786110 0.000000 2.130125 5.083090 6.157925 2.175594 1.112923 2.795054 2.160340 4.207451 2.634598 3.431392 4.016560 4.818921 4.624643 5.175944 6.307985 3.079914 2.521937 0.000000 4.124547 5.497018 6.803535 2.176382 2.771847 1.110659 3.438332 2.177276 3.495818 4.613603 4.682619 5.599464 5.608658 3.532207 6.717810 3.100537 2.554658 2.510254 0.000000 4.236355 4.736329 5.595595 2.179626 2.873424 1.107703 2.864061 2.182278 2.988537 3.662674 3.824011 4.453010 4.420862 2.830013 5.683332 2.513615 3.088898 3.189505 1.776623 0.000000 5.976544 6.957268 7.993478 3.526570 4.756438 2.172313 5.250761 1.108248 5.374215 6.058431 6.249158 6.938119 6.886205 2.174914 7.935446 3.905041 3.758136 4.828527 2.444396 2.520438 0.000000 5.146998 7.724408 8.626249 2.828764 4.237732 2.183008 5.178541 1.109694 5.679076 5.960854 6.780545 7.390864 7.062169 2.182229 8.763932 3.253122 2.549863 4.351498 2.523467 3.096443 1.775005 0.000000 4.001689 2.832934 4.497985 3.658594 2.780152 3.435252 2.203635 4.922717 1.093984 3.464481 2.174295 3.447928 3.977635 5.838731 4.218198 4.321853 4.459322 2.422951 3.069069 3.066225 5.143017 5.493930 0.000000 2.515969 5.279882 4.690505 3.292832 2.721701 4.370113 2.163667 5.479289 3.444312 1.093666 3.874169 3.400332 2.181462 5.382470 5.693542 2.776359 4.050620 3.752941 5.017908 4.149874 6.331448 5.970259 4.355517 0.000000 4.860415 4.499643 2.843692 5.363607 4.745493 5.955384 3.474159 7.063403 3.976677 2.201627 3.445425 2.176319 1.092950 6.813396 4.225824 4.851387 6.319739 5.588852 6.572587 5.294029 7.680337 7.816248 5.070340 2.539027 0.000000 5.001534 7.703039 7.876960 2.911422 4.384600 2.909080 4.927059 2.208089 5.768698 5.088555 6.573584 6.693242 6.037818 1.105152 8.385314 2.363273 3.069453 5.069177 3.923276 3.255725 3.107098 2.536283 6.058251 4.843081 6.497285 0.000000 6.541856 8.397029 8.798816 4.192579 5.696447 3.548237 6.183254 2.199489 6.731612 6.505972 7.474660 7.740815 7.316760 1.105530 9.097276 3.935064 4.300700 6.172886 4.358404 3.821616 2.491288 2.544305 6.846871 6.437371 7.826575 1.783263 0.000000 5.766259 6.826355 7.062970 3.517431 4.797351 2.833332 4.893284 2.197526 5.360639 5.087251 5.910462 6.071080 5.711935 1.106483 7.405595 3.117949 4.078707 5.402772 3.817785 2.619074 2.559688 3.107597 5.645325 5.174555 6.217140 1.785711 1.787411 0.000000 0.991918 6.927502 7.317471 2.570220 2.023917 4.020152 3.270194 5.009971 4.449971 3.738935 5.629169 5.911755 5.137161 5.512672 7.888899 2.880740 2.327744 2.448705 4.223520 4.602131 5.966290 4.875088 4.663843 3.320233 5.768583 4.920240 6.440260 5.932478 0.000000 7.614186 2.119532 2.119389 7.756810 6.862107 7.569991 5.432258 8.854160 4.416271 5.421774 3.099171 3.098814 4.419090 9.200989 1.101899 7.866438 8.784345 6.978586 7.585280 6.677995 8.934631 9.731050 4.867824 6.440187 4.877591 9.424510 10.169415 8.490324 8.558957 0.000000 7.630441 2.123172 2.123131 7.211258 6.664032 6.771387 5.256196 7.849276 4.269211 5.246287 2.976289 2.975710 4.271801 8.056958 1.106082 7.234893 8.294399 6.884703 6.912722 5.749315 7.816056 8.831606 4.743325 6.267069 4.751667 8.407339 8.934368 7.229869 8.525406 1.840457 0.000000 C12H16O3 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 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,8,6,4,10,13,9,15,7,5,12,11,1,3,2/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:31OOOCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7;s7;s2s9;s3s11;s10s12;s8;s2s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s13;s14;s14;s14;s1;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9160524 0.3079158 0.2736737 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= 7503 NPrTT= 38038 LenC2= 6831 LenP2D= 22705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.22D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 177 177 177 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.340824005019 -691.392327252952 -0.051503247933 -691.589854825951 -0.197527572999 -691.602270515795 -0.012415689844 -691.622181614225 -0.019911098430 -691.623291777067 -0.001110162842 -691.623362890064 -0.000071112997 -691.623369618529 -0.000006728465 -691.623370714851 -0.000001096322 -691.623277821427 0.000092893424 -691.623278113457 -0.000000292029 -691.623278061613 0.000000051843 -691.623278220146 -0.000000158533 -691.623278225944 -0.000000005798 -691.623278226098 -0.000000000154 -691.623278226150 -0.000000000053 -691.623278226134 0.000000000017 -691.623278226 17 6.882472644191e+02 -3.572594245308e+03 1.213357917123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.62D+02 1.01D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 8.53D+01 1.87D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 5.94D-01 7.97D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 4.54D-04 1.82D-03. 52 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 3.30D-08 1.83D-05. 5 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 2.05D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 5.95D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.009 -24.266 117.592 5.876 11.541 119.787 282.671 -64.047 197.328 19.432 40.467 241.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1640.400S 2017-12-11T12:45:04.000+01:00 -18.80794 -18.80760 -18.75707 -10.01560 -9.96655 -9.96563 -9.95477 -9.91244 -9.91161 -9.91145 -9.90112 -9.89757 -9.89343 -9.89311 -9.88118 -1.02474 -0.94140 -0.92447 -0.78568 -0.72989 -0.70223 -0.68493 -0.66497 -0.62431 -0.59738 -0.56834 -0.56247 -0.53349 -0.50917 -0.47010 -0.46255 -0.45916 -0.44407 -0.43705 -0.41692 -0.39844 -0.39441 -0.38913 -0.37176 -0.36041 -0.35377 -0.34956 -0.33570 -0.32966 -0.31856 -0.31214 -0.30788 -0.30454 -0.30021 -0.28272 -0.28117 -0.26956 -0.26726 -0.22120 -0.21447 -0.17962 -0.03575 -0.02772 0.02915 0.04386 0.05509 0.07082 0.08877 0.09295 0.09772 0.10332 0.10601 0.11726 0.11975 0.12907 0.14843 0.14935 0.15877 0.16224 0.16595 0.17615 0.17949 0.18391 0.18797 0.19728 0.20433 0.20850 0.21149 0.21895 0.23309 0.23625 0.23973 0.24749 0.25134 0.27651 0.27972 0.28614 0.29567 0.29694 0.30610 0.31147 0.32020 0.32900 0.33717 0.35784 0.35861 0.36403 0.38126 0.38918 0.39258 0.40046 0.40916 0.41276 0.41515 0.42520 0.43500 0.44430 0.44993 0.47095 0.48787 0.49306 0.51104 0.53018 0.53235 0.55122 0.58336 0.60947 0.62304 0.63239 0.64370 0.66814 0.71525 0.74242 0.75790 0.76755 0.78931 0.81105 0.81544 0.82759 0.83901 0.87499 0.88177 0.92167 0.93420 0.94091 0.95594 0.96359 0.98617 0.99864 1.02455 1.03378 1.05425 1.06954 1.07585 1.08223 1.08647 1.09435 1.12089 1.14062 1.16135 1.17401 1.19671 1.21092 1.24488 1.30514 1.32388 1.35781 1.39586 1.46388 1.72242 1.75739 1.75842 22.29479 22.45616 22.49036 22.53596 22.56928 22.59570 22.62955 22.65112 22.65835 22.67468 22.71303 22.78295 41.52028 41.53789 41.54754 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 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.457017 -0.271710 -0.265638 -0.432438 -0.239164 -0.352525 0.558948 -0.368511 -0.560517 -0.371668 0.197484 0.162190 -0.330748 -0.691798 -0.202896 0.237730 0.177449 0.196591 0.187273 0.217837 0.203064 0.190415 0.255847 0.264521 0.247413 0.219922 0.214498 0.212749 0.331620 0.238480 0.230599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.125397 -0.271710 -0.265638 -0.017260 -0.042573 0.052585 0.558948 0.024968 -0.304670 -0.107147 0.197484 0.162190 -0.083335 -0.044629 0.266183 0.00000 -7.03262321e-01 -5.98395956e-01 -1.86024144e-01 1.74009225e+02 -2.42663865e+01 1.17591795e+02 5.87641088e+00 1.15405752e+01 1.19786679e+02 -0.0008 -0.0007 -0.0002 2.7642 9.2603 16.2513 27.2966 31.5219 45.0100 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1682 31.2731 44.9146 53.3280 106.0987 131.8485 160.4414 185.6810 201.1986 226.3474 262.0845 285.2191 297.2089 320.2313 383.3217 398.5159 419.8701 446.2363 487.7109 553.5926 623.5889 626.8915 678.4537 713.5568 723.5078 751.3668 775.1467 798.2243 825.3530 840.3832 863.8369 877.0897 884.2581 941.1450 944.7894 971.2068 976.6553 984.9065 1020.1406 1055.2519 1069.0469 1094.2637 1104.6962 1112.0847 1123.1399 1131.4919 1160.1717 1186.7563 1205.9869 1245.4979 1251.5467 1273.9835 1281.1006 1290.3755 1313.9398 1340.8886 1353.0975 1364.0465 1375.8080 1390.9949 1410.4842 1440.8643 1453.0786 1470.0806 1472.1694 1480.5879 1481.3485 1488.5035 1488.8131 1611.1381 1630.8364 2935.3147 2943.2562 2958.7414 2970.2650 2977.8623 3001.0139 3014.2058 3025.3299 3046.9877 3071.3871 3077.9122 3094.6473 3160.6359 3162.2604 3182.7199 3544.3306 3.6254 3.7218 2.3335 3.1214 2.9163 3.7852 1.9536 4.0596 2.6227 3.8545 1.8653 2.2439 3.3337 1.4138 3.1946 5.1375 3.0294 4.1973 2.8627 5.8978 5.0371 3.4231 8.8107 3.5486 3.8827 1.2543 6.4997 1.3644 1.4278 7.0123 3.3969 1.4633 2.7687 1.4540 1.4769 6.4252 1.7743 4.1829 2.2755 3.4402 1.4780 2.2879 1.8425 1.9161 1.0528 1.3929 1.5112 1.3735 1.3952 2.0311 1.7022 1.3611 1.2174 1.1650 1.2247 1.4891 1.4891 1.2928 2.0413 1.2273 2.6093 3.7794 1.1253 1.0731 1.1275 1.0557 1.6213 1.1171 1.4944 7.7894 8.3267 1.0829 1.0672 1.0617 1.0611 1.0371 1.0582 1.0967 1.0965 1.0994 1.0995 1.0995 1.1133 1.0925 1.0886 1.0968 1.0658 0.0016 0.0021 0.0028 0.0052 0.0193 0.0388 0.0296 0.0825 0.0626 0.1164 0.0755 0.1076 0.1735 0.0854 0.2766 0.4807 0.3147 0.4924 0.4012 1.0649 1.1541 0.7926 2.3895 1.0645 1.1975 0.4172 2.3010 0.5122 0.5731 2.9179 1.4935 0.6632 1.2755 0.7588 0.7767 3.5707 0.9972 2.3907 1.3952 2.2570 0.9952 1.6141 1.3248 1.3962 0.7825 1.0507 1.1985 1.1397 1.1956 1.8564 1.5709 1.3016 1.1772 1.1429 1.2457 1.5775 1.6063 1.4172 2.2765 1.3991 3.0586 4.6230 1.3999 1.3664 1.4397 1.3636 2.0961 1.4583 1.9516 11.9129 13.0480 5.4973 5.4467 5.4760 5.5159 5.4187 5.6153 5.8704 5.9131 6.0136 6.1110 6.1371 6.2816 6.4304 6.4138 6.5459 7.8884 0.2266 0.0749 13.2199 2.4124 0.5602 0.3409 1.2168 2.2097 2.1411 0.6913 9.3837 19.4901 14.6261 103.0146 2.2987 8.8156 7.4590 2.3405 11.0758 8.4778 4.9911 12.4429 1.4989 6.2276 3.4773 19.9772 19.5996 5.6302 42.5976 36.2771 10.7091 28.7359 7.7965 14.2904 2.7694 161.5606 1.5640 22.2150 5.2606 14.0298 5.6991 3.6458 3.8768 4.2975 0.2566 13.6414 25.2435 23.2301 68.7657 108.6095 78.8836 13.0157 2.8144 5.2676 12.7047 0.7998 3.8865 1.6940 16.3515 16.5176 25.0270 74.8529 10.6410 7.8611 3.5530 12.8666 51.0160 37.1775 26.4080 4.4213 0.6558 39.0604 53.1922 38.4493 51.9116 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