Gaussian 09 GINC-KIMIK2034 CBGUSER 000183082 EM64L-G09RevD.01 16-Oct-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 140.0951 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,11,2,1/CRV:9.3,10.1/rA:25OO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s1s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5713.inp" -scrdir="/scratch/" chk=000183082.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 000183082 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 16 16 12 12 12 12 12 12 12 12 12 1 1 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 4 5 9 12 6 10 13 7 14 15 8 16 17 8 18 19 20 21 11 22 23 24 25 1.4502 1.3785 1.2093 1.5461 1.5399 1.5348 1.1196 1.5392 1.5304 1.1186 1.5341 1.1062 1.1069 1.5347 1.1066 1.1082 1.5344 1.1073 1.1068 1.1072 1.1069 1.503 1.1127 1.1139 1.1055 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 3 3 3 11 11 22 1 1 1 4 4 24 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 5 9 12 9 12 12 6 10 13 10 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 11 22 23 22 23 23 4 24 25 24 25 25 2 9 9 121.7221 111.6491 109.6033 108.0155 111.7313 107.8083 107.874 110.6928 110.2031 108.2571 110.5944 108.5707 108.4464 110.6944 110.015 110.3395 109.8346 110.1344 105.7074 112.6398 110.0238 108.9052 109.8817 109.4597 105.6877 111.6174 109.8438 109.7398 109.7841 109.8175 105.8768 111.6784 110.0112 109.6404 109.7479 109.8194 105.7732 116.0396 110.4837 109.8084 108.4091 107.1297 104.2721 113.3479 105.4938 101.7894 112.7377 112.7997 109.9144 114.5358 120.649 124.7053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 11 11 11 10 10 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 10 10 10 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 22 22 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 4 24 25 2 9 6 10 13 6 10 13 6 10 13 7 14 15 7 14 15 7 14 15 11 22 23 11 22 23 11 22 23 8 16 17 8 16 17 8 16 17 1 24 25 1 24 25 1 24 25 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 1 2 1 2 1 2 32.0753 -91.7402 153.4923 168.7751 -14.8609 54.7398 -67.9204 173.6273 179.0885 56.4282 -62.0241 -63.6256 173.7142 55.2619 -56.4628 -178.0387 65.7094 -179.6098 58.8142 -57.4377 62.0263 -59.5496 -175.8015 -40.0093 -163.9074 81.6193 84.2914 -39.6067 -154.08 -157.3839 78.7179 -35.7553 -53.0917 -176.0603 68.5347 69.3405 -53.628 -169.033 -171.7891 65.2423 -50.1627 -52.9123 66.8484 -167.9269 -175.6303 -55.8696 69.3551 65.4239 -174.8154 -49.5907 55.9974 -66.0135 177.9786 177.6794 55.6686 -60.3393 -66.2948 171.6944 55.6865 53.1794 -68.9432 175.1353 176.2275 54.1048 -61.8167 -68.1318 169.7456 53.8241 -54.3571 67.9167 -176.2099 67.6881 -170.0381 -54.1647 -176.2936 -54.0198 61.8537 19.3027 -164.7214 144.2693 -39.7548 -103.7394 72.2365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4328 LenP2D= 15617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.83D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00454 0.00525 0.00656 0.01019 0.01671 0.02105 0.02721 0.03007 0.03655 0.03946 0.04008 0.04165 0.04311 0.04465 0.04684 0.04780 0.04826 0.04983 0.05237 0.05426 0.05660 0.05710 0.06158 0.07176 0.07350 0.08046 0.08160 0.08170 0.08415 0.08750 0.09726 0.10815 0.11521 0.12092 0.12285 0.13034 0.14172 0.16260 0.18389 0.19321 0.20174 0.25057 0.26041 0.27189 0.27344 0.27630 0.28540 0.28709 0.28968 0.29727 0.31304 0.31676 0.31937 0.32229 0.32360 0.32661 0.32802 0.32891 0.32914 0.32934 0.32940 0.32966 0.33015 0.33041 0.33213 0.33565 0.47465 0.97019 RFO step: Lambda=-3.32169399D-07. 1 2 3 0.00126985 0.00000154 0.00000000 0.00000371 0.00000346 0.00000346 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 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 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 D80 D81 D82 D83 2.82499 2.65099 2.35702 2.93486 2.92964 2.91849 2.09826 2.93667 2.90511 2.09720 2.92573 2.09275 2.09627 2.92970 2.09465 2.09512 2.92428 2.09766 2.09141 2.09475 2.09171 2.89266 2.08716 2.09677 2.08713 2.08398 2.12910 1.94888 1.90890 1.87807 1.97551 1.86689 1.88141 1.93816 1.92873 1.88748 1.93048 1.89479 1.88248 1.93636 1.90671 1.92828 1.91995 1.91713 1.85366 1.97287 1.92216 1.88337 1.92298 1.89883 1.85956 1.94974 1.90056 1.92267 1.90431 1.92161 1.86267 1.94810 1.92533 1.90701 1.90825 1.91949 1.85331 2.02816 1.95225 1.91538 1.86382 1.84047 1.85273 2.00196 1.84900 1.81595 1.95142 1.94318 1.89372 2.06222 2.07005 2.14802 0.48505 -1.67611 2.61201 2.95219 -0.26862 0.94583 -1.20327 3.02308 -3.13703 0.99705 -1.05978 -1.09781 3.03627 0.97944 -0.98499 -3.10454 1.14556 3.13493 1.01537 -1.01771 1.06540 -1.05415 -3.08723 -0.80410 -2.95043 1.28122 1.38088 -0.76544 -2.81699 -2.84121 1.29565 -0.75589 -0.91142 -3.07072 1.18917 1.23667 -0.92263 -2.94592 -2.98428 1.13960 -0.88369 -0.84799 1.25760 -2.90413 -3.00155 -0.89595 1.22550 1.21190 -2.96568 -0.84423 0.97816 -1.12634 3.11969 3.08992 0.98543 -1.05174 -1.15888 3.01981 0.98265 0.90950 -1.21572 3.03632 3.06835 0.94312 -1.08802 -1.18225 2.97572 0.94457 -0.93727 1.19779 -3.05688 1.16502 -2.98310 -0.95458 -3.07941 -0.94435 1.08417 0.44137 -2.78359 2.63320 -0.59175 -1.68410 1.37413 -0.00027 0.00017 0.00005 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00007 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00010 -0.00001 0.00010 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00096 0.00021 -0.00013 0.00001 -0.00008 0.00017 -0.00011 -0.00005 0.00033 -0.00008 -0.00009 0.00002 0.00006 -0.00010 0.00004 0.00002 -0.00007 0.00006 -0.00002 0.00006 0.00000 -0.00029 0.00005 0.00000 0.00004 0.00001 0.00064 0.00001 0.00004 0.00010 -0.00017 0.00036 -0.00034 -0.00004 -0.00004 -0.00002 -0.00003 0.00012 0.00002 -0.00003 -0.00003 -0.00017 0.00010 0.00000 0.00014 -0.00001 -0.00003 -0.00007 -0.00003 0.00007 0.00008 -0.00023 0.00006 -0.00001 0.00007 0.00005 0.00008 0.00001 -0.00006 0.00000 -0.00014 0.00012 0.00008 -0.00047 -0.00035 -0.00013 0.00052 0.00019 0.00035 0.00044 0.00001 0.00005 -0.00025 -0.00013 -0.00011 -0.00063 -0.00043 0.00106 -0.00197 -0.00194 -0.00184 -0.00011 0.00001 -0.00013 -0.00004 -0.00003 -0.00032 -0.00022 -0.00021 -0.00064 -0.00054 -0.00053 -0.00018 -0.00026 -0.00032 -0.00011 -0.00019 -0.00025 0.00017 0.00008 0.00003 -0.00191 -0.00194 -0.00208 -0.00199 -0.00202 -0.00216 -0.00186 -0.00190 -0.00203 0.00015 0.00022 0.00019 0.00004 0.00012 0.00008 0.00012 0.00020 0.00016 0.00215 0.00229 0.00188 0.00225 0.00239 0.00198 0.00211 0.00225 0.00184 0.00035 0.00037 0.00025 0.00036 0.00038 0.00025 0.00059 0.00061 0.00049 0.00018 0.00039 0.00034 0.00010 0.00032 0.00026 0.00022 0.00044 0.00038 -0.00037 -0.00054 -0.00046 -0.00039 -0.00056 -0.00048 -0.00024 -0.00040 -0.00032 0.00182 0.00187 0.00144 0.00148 0.00214 0.00219 -0.00040 0.00042 0.00007 0.00001 0.00007 -0.00001 0.00002 0.00006 0.00020 0.00003 0.00015 0.00000 -0.00006 0.00012 -0.00003 -0.00002 0.00016 -0.00004 -0.00003 -0.00004 -0.00003 -0.00001 -0.00007 -0.00004 0.00002 0.00005 0.00011 0.00018 0.00008 0.00003 0.00011 -0.00029 -0.00014 0.00010 0.00012 -0.00001 0.00007 -0.00013 -0.00015 -0.00004 0.00007 0.00001 0.00002 -0.00004 -0.00002 0.00013 0.00005 -0.00003 -0.00001 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0.00222 0.00288 0.00332 0.00230 0.00025 0.00035 0.00022 0.00033 0.00043 0.00029 0.00052 0.00062 0.00049 -0.00012 0.00002 0.00001 -0.00004 0.00009 0.00009 -0.00002 0.00012 0.00011 -0.00024 -0.00031 -0.00024 -0.00035 -0.00042 -0.00035 -0.00019 -0.00026 -0.00019 0.00177 0.00198 0.00132 0.00153 0.00215 0.00235 2.82362 2.65162 2.35696 2.93489 2.92963 2.91866 2.09817 2.93668 2.90564 2.09714 2.92578 2.09277 2.09627 2.92972 2.09466 2.09512 2.92436 2.09768 2.09136 2.09477 2.09169 2.89236 2.08714 2.09673 2.08719 2.08405 2.12986 1.94907 1.90903 1.87820 1.97545 1.86696 1.88093 1.93822 1.92882 1.88744 1.93051 1.89478 1.88235 1.93629 1.90674 1.92813 1.92007 1.91709 1.85378 1.97300 1.92218 1.88327 1.92294 1.89875 1.85965 1.94959 1.90054 1.92269 1.90432 1.92166 1.86278 1.94814 1.92533 1.90692 1.90813 1.91962 1.85336 2.02762 1.95191 1.91524 1.86431 1.84067 1.85320 2.00263 1.84922 1.81628 1.95098 1.94276 1.89340 2.06165 2.06965 2.14900 0.48200 -1.67920 2.60905 2.95261 -0.26793 0.94540 -1.20384 3.02265 -3.13731 0.99664 -1.06007 -1.09852 3.03543 0.97873 -0.98499 -3.10467 1.14535 3.13465 1.01497 -1.01819 1.06571 -1.05397 -3.08714 -0.80619 -2.95247 1.27890 1.37909 -0.76718 -2.81899 -2.84326 1.29365 -0.75816 -0.91088 -3.07023 1.18961 1.23739 -0.92196 -2.94530 -2.98372 1.14012 -0.88322 -0.84504 1.26100 -2.90176 -2.99876 -0.89271 1.22772 1.21478 -2.96236 -0.84193 0.97841 -1.12599 3.11990 3.09025 0.98585 -1.05144 -1.15836 3.02043 0.98314 0.90938 -1.21571 3.03633 3.06830 0.94322 -1.08793 -1.18226 2.97584 0.94469 -0.93751 1.19748 -3.05712 1.16467 -2.98352 -0.95493 -3.07960 -0.94461 1.08398 0.44314 -2.78161 2.63453 -0.59022 -1.68195 1.37649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000030 0.006581 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.706256e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 4 5 9 12 6 10 13 7 14 15 8 16 17 8 18 19 20 21 11 22 23 24 25 1.4949 1.4028 1.2473 1.5531 1.5503 1.5444 1.1104 1.554 1.5373 1.1098 1.5482 1.1074 1.1093 1.5503 1.1084 1.1087 1.5475 1.11 1.1067 1.1085 1.1069 1.5307 1.1045 1.1096 1.1045 1.1028 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 3 3 3 11 11 22 1 1 1 4 4 24 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 5 9 12 9 12 12 6 10 13 10 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 11 22 23 22 23 23 4 24 25 24 25 25 2 9 9 121.9886 111.6625 109.3721 107.6054 113.1883 106.965 107.7969 111.0483 110.5082 108.1448 110.6083 108.5635 107.858 110.945 109.2462 110.4826 110.005 109.8436 106.2067 113.0374 110.1316 107.9089 110.1787 108.7952 106.5452 111.7119 108.8939 110.161 109.1091 110.1004 106.723 111.6178 110.3135 109.2637 109.3349 109.9786 106.1867 116.2048 111.8558 109.7434 106.7891 105.451 106.1537 114.7041 105.9398 104.0464 111.808 111.336 108.5021 118.1563 118.605 123.0726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 11 10 10 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 10 10 10 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 22 22 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 4 24 25 2 9 6 10 13 6 10 13 6 10 13 7 14 15 7 14 15 7 14 15 11 22 23 11 22 23 11 22 23 8 16 17 8 16 17 8 16 17 1 24 25 1 24 25 1 24 25 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 1 2 1 2 1 27.7915 -96.0339 149.6572 169.1483 -15.3909 54.1922 -68.9423 173.21 -179.7388 57.1267 -60.721 -62.9001 173.9654 56.1177 -56.4357 -177.8772 65.6358 179.618 58.1764 -58.3105 61.043 -60.3986 -176.8855 -46.0718 -169.047 73.4083 79.1186 -43.8567 -161.4014 -162.7893 74.2354 -43.3093 -52.2206 -175.9395 68.1346 70.8563 -52.8626 -168.7885 -170.9867 65.2945 -50.6314 -48.5865 72.0554 -166.3944 -171.9762 -51.3343 70.2159 69.437 -169.9212 -48.371 56.0442 -64.5343 178.7449 177.0393 56.4609 -60.26 -66.399 173.0225 56.3016 52.1104 -69.6559 173.9682 175.8033 54.0371 -62.3389 -67.7377 170.4961 54.1201 -53.7018 68.628 -175.1462 66.751 -170.9192 -54.6934 -176.4371 -54.1073 62.1185 25.2884 -159.488 150.8713 -33.905 -96.4916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,11,2,1/CRV:9.3,10.1/rA:25OO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s1s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.178836 0.000000 2.917699 3.707510 0.000000 2.490915 4.081283 1.546061 0.000000 3.606135 4.331355 1.539940 2.553116 0.000000 3.831376 5.561472 2.537992 1.539246 2.967810 0.000000 4.643749 5.751561 2.528762 2.980154 1.534120 2.539624 0.000000 4.407387 6.017022 2.966545 2.558003 2.538199 1.534734 1.534427 0.000000 2.504369 2.406558 1.534825 2.517589 2.545059 3.887534 3.899858 4.391160 0.000000 1.450247 3.518676 2.523250 1.530428 3.090297 2.523633 3.697233 3.122016 2.926154 0.000000 1.378495 1.209349 2.576873 2.879985 3.336169 4.358807 4.676208 4.866254 1.503048 2.470987 0.000000 3.916616 4.535163 1.119612 2.171298 2.163225 2.789292 2.763851 3.329601 2.159644 3.478090 3.472589 0.000000 2.787627 4.226141 2.173729 1.118580 3.503350 2.171908 3.957208 3.505037 2.755535 2.162587 3.112065 2.450110 0.000000 4.349856 4.579299 2.182035 3.510801 1.106230 3.973148 2.174612 3.494088 2.786175 4.080937 3.765961 2.491117 4.333689 0.000000 3.174263 3.940157 2.186666 2.853130 1.106874 3.394219 2.178929 2.841730 2.780622 2.797891 3.063553 3.091896 3.876524 1.764057 0.000000 4.109635 6.069981 3.499553 2.181819 3.964967 1.106604 3.495327 2.176034 4.692279 2.720497 4.908302 3.807626 2.540638 5.014643 4.209669 0.000000 4.644652 6.180358 2.838549 2.168566 3.414925 1.108178 2.849486 2.171787 4.230597 3.469548 4.975737 2.632118 2.425309 4.245766 4.102091 1.765164 0.000000 5.373066 6.355549 2.821925 3.410771 2.175542 2.850033 1.107317 2.175047 4.233921 4.450578 5.267104 2.595030 4.187894 2.483552 3.091241 3.857024 2.714604 0.000000 5.350949 6.365972 3.488965 3.982727 2.173797 3.495040 1.106766 2.175063 4.710788 4.455201 5.384334 3.776496 5.010765 2.511680 2.486742 4.328024 3.854652 1.766812 0.000000 4.138970 5.860901 3.427370 2.884309 2.849879 2.178148 2.174505 1.107213 4.641628 2.864699 4.792228 4.061631 3.905036 3.850039 2.708011 2.477840 3.086214 3.086124 2.471983 0.000000 5.465169 7.120661 3.956919 3.507511 3.493893 2.173135 2.175163 1.106867 5.433892 4.121490 5.962996 4.124810 4.322534 4.327371 3.852402 2.521412 2.464259 2.473576 2.523190 1.765602 0.000000 3.330642 2.637434 2.188426 3.477521 2.656544 4.702311 4.128063 4.940567 1.112750 3.835653 2.133946 2.632603 3.822581 2.448597 2.876616 5.598795 4.998772 4.414074 4.766191 5.186557 5.960554 0.000000 3.091855 2.797236 2.180621 2.946922 3.464653 4.319635 4.674396 5.089671 1.113880 3.567270 2.118044 2.347440 2.752494 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4.867251 4.069859 3.937796 3.874950 2.729359 2.502728 3.096675 3.090229 2.483094 0.000000 5.532499 7.216156 3.983293 3.532403 3.517819 2.181978 2.188675 1.106886 5.477586 4.169858 6.033126 4.122550 4.335312 4.353849 3.876505 2.538720 2.464376 2.482092 2.543373 1.771453 0.000000 3.356726 2.603635 2.207953 3.500139 2.749410 4.750682 4.218853 5.032706 1.104479 3.895602 2.130656 2.616560 3.802685 2.533514 3.006553 5.645740 5.007516 4.458719 4.879113 5.303397 6.043934 0.000000 3.032873 2.843288 2.184960 2.879167 3.513067 4.284888 4.718729 5.098789 1.109565 3.484907 2.116423 2.388049 2.651282 3.715990 3.893226 5.008011 4.414730 4.841577 5.635829 5.475210 6.069786 1.770003 0.000000 2.088415 4.054268 2.908090 2.201069 2.907493 2.743453 3.374048 2.800857 3.486617 1.104460 3.044313 3.909278 3.087862 3.919551 2.340179 2.959857 3.800269 4.298237 3.921585 2.234665 3.791598 4.241936 4.247377 0.000000 2.061841 4.319761 3.498464 2.193888 4.171312 2.887446 4.595513 3.721913 3.867770 1.102794 3.322044 4.316417 2.433646 5.186861 3.892398 2.643149 3.805481 5.283162 5.365142 3.416085 4.565427 4.877641 4.201445 1.791374 0.000000 2.1706183 0.7859757 0.6801552 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4323 LenP2D= 15563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.92D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.879719265288 -500.853986620889 0.025732644399 -501.058237866562 -0.204251245674 -500.974926836607 0.083311029955 -501.127859457740 -0.152932621133 -501.152403138218 -0.024543680478 -501.152558449072 -0.000155310854 -501.152606374135 -0.000047925063 -501.152612051735 -0.000005677600 -501.152500787013 0.000111264722 -501.152500923700 -0.000000136687 -501.152500964861 -0.000000041161 -501.152501061354 -0.000000096493 -501.152501085850 -0.000000024496 -501.152501086089 -0.000000000239 -501.152501086109 -0.000000000020 -501.152501086114 -0.000000000005 -501.152501086 17 4.990989971061e+02 -2.492692323294e+03 8.302928020506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15617598e+00 -1.85997023e-01 6.26857264e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002374721 0.009106766 -0.002158527 0.062986038 -0.023287739 -0.007042435 -0.001032455 -0.003692138 0.006970654 -0.001115309 0.003699623 0.007076515 -0.000051818 -0.003440325 -0.000126384 -0.003944263 0.006413087 0.004621656 -0.005299478 -0.005325340 -0.006195627 -0.006952894 0.002059489 -0.003659970 -0.003709310 -0.013148981 0.013059815 -0.006558411 0.009586803 -0.002047926 -0.027464102 0.008476680 0.003437752 0.001201936 0.001929381 -0.005544232 -0.000505863 -0.001526750 -0.005163988 0.000924245 -0.000597335 0.001236419 0.000193782 0.000688104 -0.001465410 0.000160804 0.001569405 -0.000241443 0.000362246 -0.001525180 0.000245977 0.000498595 0.000300255 0.002275630 -0.000558928 -0.000144330 -0.000515623 0.000200575 -0.000428226 -0.000903421 -0.000189499 0.000331621 0.000334273 0.001060364 0.005083157 -0.001153127 0.000600411 0.002439631 -0.003558028 -0.004750520 0.002946303 0.001082044 -0.008430867 -0.001513959 -0.000564594 0.062986038 0.009382308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.159781850254 -501.159797227301 -0.000015377047 -501.159797263556 -0.000000036255 -501.159797336291 -0.000000072736 -501.159797358221 -0.000000021930 -501.159797362268 -0.000000004047 -501.159797362896 -0.000000000628 -501.159797362908 -0.000000000012 -501.159797362920 -0.000000000012 -501.159797363 9 4.986471070431e+02 -2.477282980860e+03 8.228846103022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.794946 -18.746249 -10.022303 -9.958693 -9.920704 -9.919895 -9.916956 -9.909193 -9.903678 -9.902911 -9.902165 -0.992404 -0.922681 -0.778989 -0.715968 -0.702466 -0.660407 -0.620020 -0.562172 -0.555569 -0.522570 -0.468714 -0.458517 -0.433033 -0.426661 -0.411255 -0.402052 -0.393870 -0.388832 -0.360705 -0.353149 -0.342088 -0.339664 -0.328517 -0.319235 -0.308629 -0.291562 -0.274464 -0.273805 -0.268539 -0.240919 -0.212538 -0.039027 0.035473 0.065614 0.073890 0.090973 0.099167 0.107805 0.111094 0.118067 0.133967 0.134899 0.144237 0.146456 0.153743 0.161345 0.178486 0.181489 0.184336 0.191128 0.198002 0.203466 0.206638 0.216602 0.220747 0.235461 0.251468 0.260342 0.268972 0.286677 0.302443 0.311122 0.316946 0.322406 0.336024 0.348271 0.354583 0.370808 0.384376 0.411079 0.415611 0.429881 0.433665 0.457478 0.461423 0.466288 0.480226 0.490190 0.499600 0.518948 0.545669 0.555360 0.621673 0.666456 0.725041 0.743060 0.748901 0.773998 0.821367 0.849185 0.859759 0.883415 0.891076 0.922886 0.936938 0.973670 0.976404 1.014310 1.040731 1.058071 1.086904 1.092336 1.103285 1.117244 1.145339 1.180746 1.183634 1.204910 1.223317 1.269426 1.333088 1.391951 1.415475 1.432357 1.654878 1.758489 22.376338 22.474753 22.541164 22.579213 22.609877 22.651490 22.658681 22.671373 22.674163 41.500239 41.570806 29.115743 29.116951 15.958037 15.958390 15.957916 15.958422 15.955455 15.958040 15.958475 15.957740 15.958254 2.503299 2.744888 1.349590 1.427338 1.487948 1.559164 1.525551 1.457780 1.481585 1.366893 1.348474 1.235992 1.136503 1.274426 1.157911 1.320320 1.104407 1.141915 1.872599 1.604531 1.281473 1.373434 1.389051 1.316388 1.289036 1.290355 1.419006 1.679086 1.676007 2.284643 2.370537 2.226912 2.012094 0.995222 1.159985 1.134124 1.259744 1.280476 1.321471 1.175336 1.268937 1.327813 1.345141 1.578273 1.275730 1.402153 1.347988 1.303543 1.349030 1.299124 1.404091 1.335483 1.507745 1.249891 1.438243 1.628415 1.322028 1.340563 1.479384 1.295231 1.403491 1.695582 1.962153 1.778147 1.531544 1.573966 1.712287 2.128352 1.693308 2.364088 1.979875 2.166870 2.592462 2.299570 2.183531 1.967731 2.176060 2.433867 2.260120 2.404068 1.939529 2.449299 1.842748 2.374988 1.828729 2.001724 2.143892 2.429040 2.612860 2.891709 2.759698 2.848092 2.911726 2.846660 3.004062 3.077332 3.004503 3.044811 3.041626 3.046203 2.687003 2.675751 2.650055 2.620562 2.902983 2.764871 2.853975 2.755496 2.677481 2.809304 2.929362 2.793628 2.936657 2.937371 4.929744 5.340798 57.411952 57.409304 57.405784 57.411320 57.406497 57.396411 57.363803 57.387244 57.385362 105.849528 105.840297 4.986471070431D+02 PT941.800S 2017-10-16T07:14:11.000+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 25 O O C C C C C C C C C H H H H H H H H H H H H H H -0.189708 -0.199968 -0.071381 -0.101517 -0.462591 -0.440158 -0.397785 -0.422679 -0.591000 -0.383553 0.188364 0.221701 0.228578 0.212748 0.217920 0.204418 0.209960 0.198688 0.208666 0.206886 0.209964 0.248132 0.256387 0.219749 0.228178 0.00000 -9.91990 -9.91696 -9.90919 -9.90368 -9.90291 -9.90217 -0.99240 -0.92268 -0.77899 -0.71597 -0.70247 -0.66041 -0.62002 -0.56217 -0.55557 -0.52257 -0.46871 -0.45852 -0.43303 -0.42666 -0.41125 -0.40205 -0.39387 -0.38883 -0.36071 -0.35315 -0.34209 -0.33966 -0.32852 -0.31923 -0.30863 -0.29156 -0.27446 -0.27381 -0.26854 -0.24092 -0.21254 -0.03903 0.03547 0.06561 0.07389 0.09097 0.09917 0.10781 0.11109 0.11807 0.13397 0.13490 0.14424 0.14646 0.15374 0.16135 0.17849 0.18149 0.18434 0.19113 0.19800 0.20347 0.20664 0.21660 0.22075 0.23546 0.25147 0.26034 0.26897 0.28668 0.30244 0.31112 0.31695 0.32241 0.33602 0.34827 0.35458 0.37081 0.38438 0.41108 0.41561 0.42988 0.43367 0.45748 0.46142 0.46629 0.48023 0.49019 0.49960 0.51895 0.54567 0.55536 0.62167 0.66646 0.72504 0.74306 0.74890 0.77400 0.82137 0.84919 0.85976 0.88342 0.89108 0.92289 0.93694 0.97367 0.97640 1.01431 1.04073 1.05807 1.08690 1.09234 1.10328 1.11724 1.14534 1.18075 1.18363 1.20491 1.22332 1.26943 1.33309 1.39195 1.41548 1.43236 1.65488 1.75849 22.37634 22.47475 22.54116 22.57921 22.60988 22.65149 22.65868 22.67137 22.67416 41.50024 41.57081 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 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-0.03476 0.00145 -0.00386 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13240 0.85929 0.95425 0.87257 1.04836 1.11401 1.25299 0.25558 0.28096 0.44123 1.13254 0.85913 0.97849 0.85306 1.05462 1.21455 1.10372 0.22912 0.41883 0.38139 1.17432 0.81413 0.71864 0.58447 0.85834 0.86326 0.89511 0.00986 0.01283 0.13810 1.17430 0.81413 0.71932 0.59837 0.86924 0.87107 0.88575 0.02852 0.04618 0.09766 1.17429 0.81422 0.72132 0.64046 0.86737 0.90611 0.88539 0.08571 0.19384 0.15833 1.17430 0.81422 0.72059 0.65660 0.85213 0.90884 0.89318 0.07906 0.18386 0.15201 1.17430 0.81426 0.72264 0.62728 0.86482 0.86887 0.91972 0.09763 0.10132 0.20412 1.17429 0.81428 0.72220 0.62498 0.90943 0.85963 0.88576 0.19543 0.07357 0.15484 1.17424 0.81415 0.72402 0.67322 0.87492 0.91612 0.89730 0.09154 0.22989 0.18112 1.17443 0.81412 0.74583 0.63640 0.68929 0.94379 0.94655 0.07152 0.20165 0.14420 1.17466 0.81402 0.80376 0.26295 0.86674 0.77977 0.77916 0.04799 0.11797 0.15104 0.51648 0.26706 0.51682 0.25626 0.51439 0.27685 0.51485 0.26847 0.51361 0.28438 0.51312 0.27907 0.51322 0.29348 0.51465 0.27614 0.51524 0.28175 0.51457 0.27612 0.50760 0.24378 0.50618 0.24366 0.51664 0.26046 0.51572 0.25516 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.211659 -0.225462 -0.069070 -0.104528 -0.447043 -0.434786 -0.394962 -0.414407 -0.576511 -0.367786 0.201944 0.216459 0.226918 0.208757 0.216686 0.202015 0.207806 0.193300 0.209206 0.203015 0.209307 0.248623 0.250157 0.222907 0.229115 0.00000 -2.23482391e+00 -3.43655238e-02 7.01212827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6804 -0.0873 1.7823 5.9540 -84.9771 -64.3257 -64.5695 -0.9968 5.0370 -0.0298 -13.6863 6.9650 6.7213 -0.9968 5.0370 -0.0298 -53.9439 4.4766 1.6889 3.1076 3.1116 14.1970 6.0204 -0.3235 0.8060 1.2856 -1769.3592 -507.9304 -257.8233 24.6423 20.9478 -5.2016 2.9205 -11.9513 4.9270 -357.8436 -299.0537 -135.1042 4.4441 -1.1366 1.0827 0 -501.1597974 3.761E-9 7.521E-5 -10.17542,5.1783315,4.9970885,-0.7410699,3.7448908,-0.0221409 C01 [X(C9H14O2)] -2.2348239 -0.0343655 0.7012128 @ -0.000303996 0.000201077 -0.000103477 0.000049610 0.000053255 -0.000079230 -0.000013396 0.000029403 -0.000034990 -0.000075556 -0.000029786 0.000079130 0.000010209 -0.000029356 -0.000015927 0.000005670 0.000021754 0.000027450 -0.000037235 -0.000023439 -0.000019330 -0.000035131 0.000034179 0.000009287 0.000035727 -0.000044401 0.000026781 0.000393048 -0.000054851 -0.000024564 -0.000004585 -0.000223830 0.000132824 0.000038517 -0.000024087 -0.000028803 0.000014463 -0.000004661 -0.000013848 -0.000007955 -0.000002672 -0.000018706 -0.000013221 0.000021223 -0.000000563 0.000007930 0.000001417 0.000022824 0.000014474 -0.000021022 0.000016486 0.000001265 0.000009160 0.000010542 -0.000006611 0.000029048 0.000003931 -0.000001262 0.000019093 0.000016616 0.000003997 0.000021923 0.000034453 -0.000029712 -0.000018689 -0.000041392 0.000001855 -0.000002926 -0.000037970 -0.000035027 0.000027939 0.000010153 -0.000013077 0.000010245 0.000028323 140.0951 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,11,2,1/CRV:9.3,10.1/rA:25OO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s1s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000183082 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,11,2,1/CRV:9.3,10.1/rA:25OO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s1s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11746.inp" -scrdir="/scratch/" chk=000183082-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 000183082 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 16 16 12 12 12 12 12 12 12 12 12 1 1 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 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 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 (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| 0.000367 0.000083 0.031411 0.008848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.243594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.5914724942 138 320 138 42 42 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 25 25 25 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 0 140.0951 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,11,2,1/CRV:9.3,10.1/rA:25OO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s1s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274866 0.000000 2.944533 3.754589 0.000000 2.553248 4.198741 1.553061 0.000000 3.615455 4.334787 1.550298 2.567679 0.000000 3.900197 5.681774 2.561368 1.554019 2.989185 0.000000 4.682211 5.790318 2.552733 3.005473 1.548227 2.562394 0.000000 4.470981 6.111956 2.998815 2.589233 2.562082 1.550331 1.547462 0.000000 2.523350 2.445936 1.544400 2.527524 2.583429 3.915985 3.945318 4.442331 0.000000 1.494919 3.647284 2.539340 1.537316 3.123270 2.541668 3.743646 3.171644 2.949420 0.000000 1.402845 1.247281 2.610777 2.953610 3.345354 4.438103 4.715043 4.936450 1.530729 2.534695 0.000000 3.948219 4.582621 1.110351 2.165185 2.154264 2.795182 2.761438 3.334656 2.160161 3.480937 3.511411 0.000000 2.866109 4.372816 2.171896 1.109789 3.508749 2.178233 3.971619 3.525249 2.746763 2.154379 3.201528 2.445574 0.000000 4.343509 4.532545 2.182129 3.519367 1.107437 3.993774 2.190099 3.519334 2.812649 4.109869 3.747965 2.477631 4.331482 0.000000 3.169089 3.941216 2.199436 2.869602 1.109299 3.411468 2.189416 2.861948 2.833791 2.835599 3.065011 3.087146 3.885829 1.772767 0.000000 4.187275 6.213928 3.522771 2.197576 3.988276 1.108443 3.521577 2.194932 4.719038 2.734793 4.996165 3.815782 2.552138 5.037467 4.229150 0.000000 4.707877 6.284149 2.844429 2.168821 3.420463 1.108691 2.857595 2.177222 4.235587 3.477927 5.043821 2.625151 2.422066 4.248814 4.106340 1.777009 0.000000 5.397371 6.373245 2.820004 3.408814 2.177658 2.853835 1.110032 2.179788 4.247158 4.472371 5.288171 2.568670 4.172999 2.491271 3.095945 3.866835 2.702393 0.000000 5.387856 6.389932 3.514666 4.013372 2.191568 3.520288 1.106726 2.190117 4.765005 4.514744 5.417541 3.773149 5.029074 2.533558 2.506768 4.359306 3.863891 1.778765 0.000000 4.206589 5.966365 3.464010 2.925825 2.872761 2.196700 2.181576 1.108495 4.706363 2.932752 4.867253 4.069860 3.937797 3.874950 2.729360 2.502729 3.096676 3.090229 2.483094 0.000000 5.532499 7.216155 3.983292 3.532403 3.517819 2.181978 2.188675 1.106886 5.477585 4.169858 6.033126 4.122551 4.335311 4.353848 3.876505 2.538720 2.464376 2.482091 2.543372 1.771452 0.000000 3.356727 2.603636 2.207953 3.500138 2.749410 4.750681 4.218853 5.032705 1.104479 3.895601 2.130656 2.616559 3.802684 2.533514 3.006552 5.645740 5.007515 4.458719 4.879113 5.303397 6.043933 0.000000 3.032873 2.843288 2.184960 2.879166 3.513067 4.284887 4.718729 5.098788 1.109565 3.484906 2.116423 2.388048 2.651282 3.715990 3.893226 5.008010 4.414729 4.841577 5.635829 5.475210 6.069785 1.770002 0.000000 2.088416 4.054268 2.908089 2.201069 2.907492 2.743452 3.374048 2.800856 3.486617 1.104461 3.044314 3.909279 3.087863 3.919550 2.340178 2.959857 3.800269 4.298237 3.921585 2.234665 3.791597 4.241936 4.247377 0.000000 2.061841 4.319761 3.498464 2.193889 4.171312 2.887446 4.595513 3.721912 3.867770 1.102794 3.322045 4.316417 2.433646 5.186861 3.892398 2.643148 3.805481 5.283162 5.365142 3.416085 4.565426 4.877641 4.201445 1.791374 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,11,2,1/CRV:9.3,10.1/rA:25OO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s1s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1706186 0.7859757 0.6801552 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= 4465 NPrTT= 22428 LenC2= 4323 LenP2D= 15563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.92D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.892879822697 -500.974074681332 -0.081194858635 -501.014531075879 -0.040456394547 -500.610744267572 0.403786808307 -501.129777393093 -0.519033125521 -501.157661291955 -0.027883898862 -501.159881716739 -0.002220424784 -501.159970654926 -0.000088938187 -501.159980407847 -0.000009752921 -501.159868309680 0.000112098167 -501.159868516907 -0.000000207226 -501.159868520617 -0.000000003711 -501.159868549647 -0.000000029029 -501.159868551062 -0.000000001415 -501.159868551297 -0.000000000236 -501.159868551339 -0.000000000042 -501.159868551348 -0.000000000009 -501.159868551 17 4.986467281434e+02 -2.477282612282e+03 8.228845430927e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348505. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.17D+02 5.00D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 5.29D+01 2.15D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 1.80D-01 6.43D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 6.26D-05 7.66D-04. 36 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 4.11D-09 5.29D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 2.09D-13 5.25D-08. 1 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 2.16D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.813 -7.390 92.813 -0.295 -1.035 80.234 180.337 -19.993 155.443 -6.805 -4.796 138.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT881.500S 2017-10-16T07:17:58.000+02:00 -18.79495 -18.74625 -10.02230 -9.95870 -9.92072 -9.91990 -9.91696 -9.90920 -9.90368 -9.90292 -9.90217 -0.99241 -0.92268 -0.77900 -0.71597 -0.70246 -0.66041 -0.62002 -0.56217 -0.55557 -0.52257 -0.46872 -0.45852 -0.43304 -0.42666 -0.41126 -0.40205 -0.39387 -0.38883 -0.36070 -0.35315 -0.34209 -0.33966 -0.32852 -0.31923 -0.30863 -0.29156 -0.27446 -0.27380 -0.26854 -0.24092 -0.21254 -0.03903 0.03548 0.06561 0.07387 0.09097 0.09917 0.10779 0.11108 0.11806 0.13397 0.13490 0.14424 0.14646 0.15374 0.16134 0.17849 0.18149 0.18434 0.19112 0.19800 0.20347 0.20664 0.21660 0.22075 0.23546 0.25147 0.26034 0.26897 0.28668 0.30243 0.31112 0.31694 0.32241 0.33601 0.34826 0.35456 0.37080 0.38436 0.41107 0.41559 0.42988 0.43366 0.45745 0.46142 0.46628 0.48022 0.49019 0.49959 0.51894 0.54566 0.55535 0.62165 0.66642 0.72504 0.74302 0.74890 0.77400 0.82136 0.84918 0.85975 0.88342 0.89106 0.92287 0.93694 0.97367 0.97639 1.01431 1.04073 1.05807 1.08690 1.09233 1.10328 1.11725 1.14533 1.18075 1.18363 1.20491 1.22332 1.26942 1.33307 1.39196 1.41546 1.43236 1.65487 1.75848 22.37633 22.47475 22.54116 22.57921 22.60987 22.65149 22.65867 22.67136 22.67416 41.50024 41.57081 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.211684 -0.225472 -0.069239 -0.104833 -0.447181 -0.434787 -0.394950 -0.414312 -0.576368 -0.367645 0.201966 0.216538 0.226984 0.208793 0.216756 0.202021 0.207852 0.193322 0.209211 0.202989 0.209286 0.248594 0.250135 0.222903 0.229122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.211684 -0.225472 0.147299 0.122151 -0.021632 -0.024914 0.007583 -0.002037 -0.077638 0.084380 0.201966 0.00000 -2.22105187e+00 -7.91880419e-02 7.40056724e-01 1.13813374e+02 -7.39041966e+00 9.28134314e+01 -2.95138522e-01 -1.03477089e+00 8.02340862e+01 -9.3048 -0.0005 -0.0003 0.0007 26.0042 28.1358 62.6655 102.7644 175.6636 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 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 61.4328 102.7538 175.6604 178.7339 289.8619 300.6456 330.3493 342.2970 420.4006 457.4455 464.4469 525.2425 577.0700 585.2054 690.0227 711.4403 778.1936 813.5226 843.3282 847.8446 908.7256 919.8027 945.4920 955.5602 1001.8533 1004.2624 1047.3686 1057.7117 1074.6937 1112.4443 1128.4814 1139.0958 1143.8388 1179.0166 1206.7604 1239.1704 1251.3221 1259.1136 1282.4086 1295.0528 1318.6733 1333.2004 1338.6704 1342.4854 1346.8218 1351.8610 1373.2473 1380.4200 1440.9241 1463.5589 1468.9908 1471.2437 1479.4022 1492.3693 1656.1099 2959.3655 2967.1848 2967.3234 2973.4987 2976.6077 2982.8660 2988.4283 3017.6481 3024.5709 3029.5725 3033.8550 3045.3452 3060.4512 3082.8560 4.3691 5.7181 2.2319 2.6686 2.2660 2.2749 2.4246 2.7252 4.7060 3.0888 2.9230 3.1331 3.6136 2.3314 4.0649 4.3015 2.1234 1.6217 2.4930 2.2729 1.8491 2.1176 2.1265 2.2397 2.6168 2.0564 2.0005 1.8628 1.4382 1.3742 2.0213 1.8178 3.0385 1.4511 1.2673 1.3050 1.3175 1.3360 1.2574 1.6002 1.3122 1.4865 1.4747 1.4378 1.4945 1.3838 1.4851 1.4133 1.0793 1.0860 1.0886 1.0847 1.0875 1.0876 11.8649 1.0790 1.0666 1.0645 1.0638 1.0653 1.0714 1.0735 1.0609 1.0990 1.0968 1.0995 1.1023 1.0949 1.1063 0.0097 0.0356 0.0406 0.0502 0.1122 0.1212 0.1559 0.1881 0.4900 0.3808 0.3715 0.5093 0.7090 0.4704 1.1403 1.2828 0.7576 0.6323 1.0446 0.9626 0.8997 1.0556 1.1200 1.2049 1.5475 1.2220 1.2929 1.2279 0.9787 1.0020 1.5166 1.3897 2.3423 1.1884 1.0874 1.1807 1.2155 1.2479 1.2183 1.5813 1.3443 1.5567 1.5571 1.5267 1.5972 1.4900 1.6501 1.5867 1.3203 1.3706 1.3840 1.3834 1.4024 1.4272 19.1732 5.5677 5.5327 5.5224 5.5416 5.5612 5.6165 5.6487 5.6920 5.9233 5.9310 5.9627 6.0231 6.0421 6.1951 6.5471 1.8734 2.1159 0.7495 0.9561 1.3003 1.5116 0.3647 2.1041 1.2359 1.5149 2.7482 5.2715 1.8720 5.7196 3.4914 9.6257 6.5600 6.8842 1.5628 8.5926 2.0363 13.7958 19.6956 34.3230 3.9506 104.4799 15.7026 0.9630 0.9742 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