Gaussian 09 GINC-KIMIK2029 CBGUSER 000263740 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:17,10,16,14,15,12,13,6,5,7,9,4,8,11,2,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:33OO1O1CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5;s7s8;s5;s1s3s4;s7;s9;s12;s13s14;s1;s16;s4;s5;s6;s6;s10;s10;s10;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-433.inp" -scrdir="/scratch/" chk=000263740.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 000263740 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 16 16 16 12 12 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 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 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 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 R33 R34 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 12 12 13 13 14 14 15 16 16 16 17 17 17 11 16 8 11 5 6 11 18 8 10 19 7 20 21 9 12 9 13 22 23 24 14 25 15 26 15 27 28 17 29 30 31 32 33 1.3724 1.4641 1.2132 1.2077 1.5417 1.536 1.5213 1.1228 1.5326 1.5265 1.1253 1.5005 1.1105 1.1162 1.4061 1.4036 1.4892 1.4057 1.1021 1.0968 1.0957 1.3963 1.0884 1.3943 1.0952 1.4001 1.0906 1.0884 1.514 1.1054 1.1044 1.0966 1.1006 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 11 5 5 5 6 6 11 4 4 4 8 8 10 4 4 4 7 7 20 6 6 9 2 2 5 7 7 8 5 5 5 22 22 23 1 1 3 7 7 14 9 9 15 12 12 15 13 13 14 1 1 1 17 17 29 16 16 16 31 31 32 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 6 11 18 11 18 18 8 10 19 10 19 19 7 20 21 20 21 21 9 12 12 5 9 9 8 13 13 22 23 24 23 24 24 3 4 4 14 25 25 15 26 26 15 27 27 14 28 28 17 29 30 29 30 30 31 32 33 32 33 33 118.3755 111.3539 109.0862 109.2176 108.6049 109.416 109.1293 111.1117 111.4576 108.8653 110.2435 106.1444 108.8418 111.6346 109.751 110.1273 110.8907 109.029 105.2113 120.6848 119.6776 119.6296 120.8231 121.5457 117.5934 122.0456 119.7182 118.236 110.583 112.155 111.8245 106.6201 107.6406 107.7637 122.601 108.3179 129.0727 120.1373 120.0972 119.7655 120.4425 118.8298 120.7276 120.3918 119.7809 119.8272 119.6798 120.1651 120.155 109.811 100.7785 108.4758 113.3339 112.6977 110.999 111.4619 111.2118 111.6003 107.3632 107.7081 107.2742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 16 16 11 11 11 6 6 6 11 11 11 18 18 18 5 5 5 11 11 11 18 18 18 5 5 6 6 18 18 4 4 10 10 19 19 4 4 4 8 8 8 19 19 19 4 4 20 20 21 21 6 6 12 12 6 6 9 9 2 2 5 5 7 7 8 8 7 7 25 25 9 9 26 26 12 12 27 27 1 1 1 29 29 29 30 30 30 1 1 1 1 1 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 3 4 17 29 30 8 10 19 8 10 19 8 10 19 7 20 21 7 20 21 7 20 21 1 3 1 3 1 3 2 9 2 9 2 9 22 23 24 22 23 24 22 23 24 9 12 9 12 9 12 8 13 8 13 14 25 14 25 7 13 7 13 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 31 32 33 31 32 33 31 32 33 2.8478 -178.12 76.7941 -163.3944 -46.765 54.8544 178.2412 -61.6917 174.7066 -61.9066 58.1605 -66.0947 57.2921 177.3593 -54.4202 -177.7873 66.8402 -174.557 62.0759 -53.2966 66.4126 -56.9545 -172.327 115.994 -65.0562 -122.4699 56.4799 -3.2596 175.6902 153.9009 -28.3025 29.8216 -152.3818 -87.8955 89.9011 -170.9775 -52.1094 69.0825 -47.0981 71.7699 -167.0381 68.9416 -172.1904 -50.9984 27.237 -153.7938 149.9552 -31.0756 -94.6589 84.3103 -0.4987 179.3121 -179.4684 0.3423 -179.1861 0.8063 -0.2059 179.7864 178.9421 -0.8713 1.1624 -178.651 -0.2389 179.8615 179.579 -0.3206 -0.0374 -179.9842 179.9702 0.0235 -0.0039 -179.9589 179.8937 -0.0613 0.1429 -179.9021 -179.9104 0.0446 171.2503 -68.9777 50.7745 59.4186 179.1906 -61.0571 -67.6994 52.0726 171.8249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8194 LenP2D= 27091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.74D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00398 0.00495 0.00509 0.00607 0.00746 0.01164 0.01398 0.01706 0.02048 0.02070 0.02079 0.02090 0.02112 0.02117 0.02135 0.02642 0.03250 0.03794 0.04220 0.04434 0.04673 0.05076 0.05105 0.05460 0.05538 0.05579 0.05652 0.05700 0.05823 0.05870 0.06400 0.09195 0.09576 0.11824 0.12694 0.13795 0.15109 0.15902 0.15979 0.15993 0.16000 0.16000 0.16001 0.16003 0.16022 0.16052 0.16182 0.18010 0.20058 0.21093 0.22007 0.22621 0.23421 0.24513 0.24889 0.25072 0.25232 0.26353 0.27516 0.27849 0.28731 0.29737 0.30303 0.31016 0.31077 0.31367 0.31856 0.31951 0.32523 0.32990 0.33096 0.33248 0.33431 0.33600 0.33922 0.34015 0.34110 0.34167 0.34222 0.34756 0.34992 0.35007 0.37401 0.40002 0.41455 0.44210 0.45685 0.45882 0.46953 0.49869 0.78521 1.00634 RFO step: Lambda=-2.42284971D-08. 1 2 3 0.00224233 0.00000227 0.00000000 0.00000138 0.00000027 0.00000027 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 R33 R34 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 A58 A59 A60 A61 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 D84 D85 D86 D87 2.63498 2.83424 2.39332 2.37110 2.94999 2.92882 2.87883 2.08901 2.91435 2.91414 2.10565 2.86966 2.08997 2.09650 2.69416 2.67526 2.82930 2.68594 2.08230 2.08833 2.08651 2.66758 2.07231 2.65717 2.06936 2.67893 2.07088 2.06952 2.89287 2.08163 2.08671 2.08965 2.08420 2.08551 2.03596 1.92314 1.91279 1.90522 1.90859 1.92300 1.89077 1.93319 1.97931 1.85815 1.94535 1.84478 1.89548 1.95399 1.92572 1.88416 1.91825 1.92121 1.85779 2.10622 2.10455 2.07236 2.10680 2.11428 2.06174 2.11672 2.09617 2.07028 1.92032 1.93554 1.93572 1.88013 1.89919 1.89157 2.15626 1.94539 2.18152 2.11049 2.08195 2.09074 2.10448 2.05692 2.12178 2.09751 2.09128 2.09438 2.08532 2.10044 2.09742 1.93182 1.80505 1.89277 1.95780 1.94434 1.92641 1.91375 1.93423 1.93585 1.88680 1.88895 1.90302 0.02928 -3.11852 1.49338 -2.68980 -0.64446 0.98745 -3.09330 -1.00995 3.08844 -0.99231 1.09104 -1.12653 1.07591 -3.12393 -0.95790 -3.10024 1.15940 -3.06141 1.07943 -0.94411 1.14543 -0.99692 -3.02046 1.99302 -1.15489 -2.18035 0.95493 -0.08413 3.05114 2.63019 -0.53992 0.40896 -2.76115 -1.64721 1.46587 -3.02204 -0.94373 1.15896 -0.82607 1.25225 -2.92825 1.19929 -3.00558 -0.90289 0.47393 -2.68011 2.62051 -0.53353 -1.62186 1.50729 -0.01102 3.12404 -3.14039 -0.00533 -3.12058 0.02323 0.00880 -3.13057 -3.12079 0.02724 0.04945 -3.08570 -0.00162 -3.14078 3.13362 -0.00554 -0.00533 3.14156 3.13403 -0.00226 0.00519 -3.13855 -3.13893 0.00052 -0.00176 -3.14121 3.13452 -0.00493 3.04800 -1.15361 0.96276 1.04177 3.12334 -1.04348 -1.12772 0.95386 3.07023 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00002 -0.00005 0.00006 0.00003 -0.00016 0.00010 0.00003 0.00008 -0.00010 0.00001 0.00003 0.00002 -0.00002 -0.00007 0.00000 0.00006 -0.00002 -0.00002 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0.00021 0.00019 -0.00143 -0.00132 -0.00148 -0.00137 -0.00157 -0.00146 0.00045 0.00027 0.00034 0.00016 -0.00018 -0.00012 -0.00007 -0.00001 0.00131 0.00149 0.00132 0.00149 -0.00013 -0.00011 -0.00031 -0.00028 -0.00005 -0.00005 -0.00011 -0.00011 0.00001 0.00006 -0.00001 0.00003 0.00008 0.00003 0.00008 0.00003 -0.00015 -0.00016 -0.00001 -0.00024 -0.00024 -0.00010 -0.00006 -0.00006 0.00008 -0.00001 -0.00008 -0.00001 -0.00006 0.00008 -0.00003 -0.00012 0.00002 -0.00009 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00006 -0.00001 0.00008 -0.00002 0.00000 -0.00003 -0.00001 -0.00011 0.00002 0.00002 0.00002 0.00005 0.00000 0.00000 -0.00005 0.00006 0.00000 0.00000 -0.00001 0.00006 -0.00008 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00004 0.00003 -0.00003 -0.00002 0.00004 0.00001 -0.00001 -0.00008 0.00009 -0.00003 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-0.00225 -0.00226 -0.00249 -0.00250 0.00090 0.00087 0.00086 0.00050 0.00046 0.00046 0.00064 0.00061 0.00060 -0.00178 -0.00161 -0.00189 -0.00172 -0.00199 -0.00182 0.00060 0.00035 0.00044 0.00019 -0.00025 -0.00019 -0.00009 -0.00003 0.00160 0.00185 0.00161 0.00185 -0.00015 -0.00010 -0.00039 -0.00034 -0.00005 -0.00005 -0.00012 -0.00011 0.00001 0.00004 -0.00005 -0.00002 0.00009 0.00006 0.00009 0.00006 -0.00049 -0.00045 -0.00032 -0.00044 -0.00040 -0.00027 -0.00026 -0.00023 -0.00010 2.63509 2.83414 2.39325 2.37109 2.95010 2.92863 2.87880 2.08906 2.91434 2.91401 2.10568 2.86969 2.08998 2.09648 2.69411 2.67527 2.82928 2.68593 2.08230 2.08830 2.08649 2.66752 2.07231 2.65714 2.06936 2.67893 2.07087 2.06951 2.89291 2.08164 2.08672 2.08966 2.08414 2.08549 2.03594 1.92320 1.91276 1.90510 1.90867 1.92312 1.89066 1.93272 1.97953 1.85816 1.94542 1.84478 1.89565 1.95414 1.92562 1.88426 1.91813 1.92118 1.85779 2.10640 2.10440 2.07232 2.10696 2.11434 2.06153 2.11671 2.09620 2.07025 1.92027 1.93554 1.93573 1.88013 1.89924 1.89156 2.15622 1.94531 2.18165 2.11051 2.08193 2.09074 2.10448 2.05690 2.12180 2.09751 2.09127 2.09440 2.08532 2.10045 2.09742 1.93207 1.80494 1.89280 1.95769 1.94435 1.92634 1.91363 1.93427 1.93583 1.88687 1.88889 1.90311 0.02966 -3.11788 1.49306 -2.69020 -0.64498 0.98862 -3.09224 -1.00855 3.08973 -0.99114 1.09255 -1.12547 1.07685 -3.12264 -0.95707 -3.09929 1.16035 -3.06064 1.08033 -0.94321 1.14622 -0.99600 -3.01954 1.99079 -1.15685 -2.18247 0.95307 -0.08613 3.04941 2.62791 -0.54221 0.40671 -2.76341 -1.64970 1.46337 -3.02115 -0.94286 1.15982 -0.82557 1.25271 -2.92779 1.19993 -3.00497 -0.90229 0.47215 -2.68172 2.61862 -0.53525 -1.62385 1.50547 -0.01042 3.12439 -3.13995 -0.00514 -3.12084 0.02304 0.00871 -3.13059 -3.11919 0.02909 0.05106 -3.08385 -0.00177 -3.14088 3.13322 -0.00588 -0.00538 3.14152 3.13391 -0.00237 0.00520 -3.13851 -3.13897 0.00050 -0.00167 -3.14115 3.13461 -0.00487 3.04751 -1.15407 0.96243 1.04133 3.12293 -1.04375 -1.12798 0.95362 3.07012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.009064 0.002242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.125284e-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 R33 R34 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 12 12 13 13 14 14 15 16 16 16 17 17 17 11 16 8 11 5 6 11 18 8 10 19 7 20 21 9 12 9 13 22 23 24 14 25 15 26 15 27 28 17 29 30 31 32 33 1.3944 1.4998 1.2665 1.2547 1.5611 1.5499 1.5234 1.1055 1.5422 1.5421 1.1143 1.5186 1.106 1.1094 1.4257 1.4157 1.4972 1.4213 1.1019 1.1051 1.1041 1.4116 1.0966 1.4061 1.0951 1.4176 1.0959 1.0951 1.5308 1.1015 1.1042 1.1058 1.1029 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 11 5 5 5 6 6 11 4 4 4 8 8 10 4 4 4 7 7 20 6 6 9 2 2 5 7 7 8 5 5 5 22 22 23 1 1 3 7 7 14 9 9 15 12 12 15 13 13 14 1 1 1 17 17 29 16 16 16 31 31 32 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 6 11 18 11 18 18 8 10 19 10 19 19 7 20 21 20 21 21 9 12 12 5 9 9 8 13 13 22 23 24 23 24 24 3 4 4 14 25 25 15 26 26 15 27 27 14 28 28 17 29 30 29 30 30 31 32 33 32 33 33 116.6519 110.1881 109.5949 109.1609 109.3541 110.1799 108.3334 110.7637 113.4064 106.4642 111.4602 105.698 108.603 111.9551 110.3355 107.9542 109.9078 110.0774 106.4436 120.6774 120.5816 118.7373 120.7107 121.1394 118.1293 121.2791 120.1017 118.6182 110.0265 110.8981 110.9086 107.7237 108.8157 108.379 123.5447 111.4625 124.9918 120.9224 119.2868 119.7906 120.578 117.8528 121.5691 120.1783 119.8216 119.9994 119.4803 120.3461 120.1735 110.6849 103.4218 108.4475 112.1738 111.4026 110.375 109.6501 110.8234 110.9159 108.1058 108.2288 109.035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 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 D84 D85 D86 16 16 11 11 11 6 6 6 11 11 11 18 18 18 5 5 5 11 11 11 18 18 18 5 5 6 6 18 18 4 4 10 10 19 19 4 4 4 8 8 8 19 19 19 4 4 20 20 21 21 6 6 12 12 6 6 9 9 2 2 5 5 7 7 8 8 7 7 25 25 9 9 26 26 12 12 27 27 1 1 1 29 29 29 30 30 1 1 1 1 1 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 11 11 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 3 4 17 29 30 8 10 19 8 10 19 8 10 19 7 20 21 7 20 21 7 20 21 1 3 1 3 1 3 2 9 2 9 2 9 22 23 24 22 23 24 22 23 24 9 12 9 12 9 12 8 13 8 13 14 25 14 25 7 13 7 13 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 31 32 33 31 32 33 31 32 1.6777 -178.6782 85.5643 -154.1142 -36.9249 56.5769 -177.2328 -57.8657 176.9545 -56.8551 62.512 -64.5455 61.6448 -178.9881 -54.8836 -177.631 66.4288 -175.4061 61.8465 -54.0937 65.6282 -57.1192 -173.0595 114.1915 -66.1705 -124.9246 54.7134 -4.8203 174.8177 150.6989 -30.935 23.4317 -158.2022 -94.3779 83.9882 -173.1504 -54.0717 66.4034 -47.3301 71.7485 -167.7763 68.7142 -172.2071 -51.7319 27.154 -153.559 150.1439 -30.5691 -92.9257 86.3613 -0.6314 178.9944 -179.9313 -0.3055 -178.7963 1.331 0.5043 -179.3684 -178.8079 1.5609 2.8333 -176.7979 -0.0927 -179.9533 179.5429 -0.3177 -0.3053 179.9982 179.5668 -0.1297 0.2973 -179.8257 -179.8474 0.0297 -0.1009 -179.9782 179.595 -0.2822 174.6375 -66.0971 55.1619 59.6888 178.9542 -59.7868 -64.6134 54.6519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 216.1479999999999 AuxInfo=1/0/N:17,10,16,14,15,12,13,6,5,7,9,4,8,11,2,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:33OO1O1CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5;s7s8;s5;s1s3s4;s7;s9;s12;s13s14;s1;s16;s4;s5;s6;s6;s10;s10;s10;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.583155 0.000000 2.264457 5.475079 0.000000 2.347363 3.631345 2.467576 0.000000 3.394022 2.392947 3.100783 1.541678 0.000000 3.437922 4.175171 3.029480 1.535961 2.541737 0.000000 4.690767 3.631842 4.432921 2.512000 2.949917 1.500510 0.000000 4.679986 1.213226 4.512509 2.535286 1.532590 2.962109 2.533115 0.000000 5.166634 2.362194 4.984077 2.860626 2.584705 2.526255 1.406083 1.489161 0.000000 3.425289 2.782632 3.626974 2.535532 1.526539 3.898726 4.361899 2.509617 3.835160 0.000000 1.372360 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2.557239 0.000000 2.806243 6.683292 2.891174 4.337882 4.543073 5.517502 6.804568 6.060094 7.012363 3.939121 3.055994 8.046859 8.386782 9.260658 9.414077 2.181807 1.102909 4.717541 4.558599 5.794114 5.445485 4.689337 4.215436 2.915330 8.183083 8.727681 10.206914 10.451281 3.110524 2.510583 1.788076 0.000000 2.721022 6.851355 4.025391 4.646801 4.971517 6.021469 7.183483 6.332208 7.302493 4.109815 3.619542 8.411660 8.607864 9.559325 9.649871 2.183499 1.103603 4.600005 5.365196 6.193907 6.267402 4.907901 3.901464 3.317601 8.591485 8.890769 10.505225 10.650164 2.554054 3.106853 1.790029 1.796746 0.000000 1.0009314 0.2558650 0.2158993 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8165 LenP2D= 26900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.06D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.431521442937 -767.548043149137 -0.116521706200 -767.642093561155 -0.094050412018 -767.077417853555 0.564675707600 -767.732355162950 -0.654937309395 -767.781162239859 -0.048807076909 -767.782172658477 -0.001010418618 -767.782213547304 -0.000040888827 -767.782220598552 -0.000007051247 -767.782222625193 -0.000002026642 -767.782191683955 0.000030941238 -767.782191866083 -0.000000182128 -767.782191853206 0.000000012877 -767.782191983820 -0.000000130614 -767.782191994633 -0.000000010813 -767.782191995340 -0.000000000707 -767.782191995435 -0.000000000095 -767.782191995403 0.000000000032 -767.782191995 18 7.648725827546e+02 -4.178694426907e+03 1.452219307949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52604549e-01 1.23926099e+00 6.58185377e-02 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 8 8 8 6 6 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 -0.005812401 0.007873500 -0.018805998 -0.025553430 -0.061603009 -0.038541856 0.018048777 -0.023014510 0.063606869 -0.000367672 0.003230268 0.001979547 0.001608047 -0.002566786 0.003964346 0.005305991 0.004528495 0.009590529 0.006254006 0.007403156 0.004701082 0.022082842 0.051506749 0.035689651 -0.000029148 -0.003423654 -0.003425106 0.002712200 -0.012260859 -0.003444632 -0.025740995 0.019082939 -0.054164667 0.000485240 0.002492488 0.001520050 -0.007211532 -0.008207952 -0.005770731 -0.007393278 0.009623513 0.004756113 -0.008834680 -0.004163357 -0.003719130 0.003669229 0.009512127 -0.003257337 0.005430691 -0.009450173 0.002347433 0.002658836 -0.005068600 0.009952773 -0.000885547 0.004884498 -0.005401948 -0.002168859 -0.001840189 -0.000699839 0.001922035 -0.000855627 -0.004249193 -0.000808117 -0.000634447 0.000973887 -0.000788172 0.004675018 -0.003814582 0.005238243 0.000351013 0.002502775 0.002680647 0.003959330 0.002261947 0.001331379 -0.000421857 0.000056927 -0.002498035 0.002685131 0.000935774 -0.004521694 -0.000379467 -0.000982084 0.006398394 -0.001186605 0.003878689 0.003233325 0.000000379 0.000082611 0.005509861 0.002216544 0.000124013 -0.000667665 0.000190210 0.002460089 -0.001288514 0.000861733 -0.005108004 0.063606869 0.014675271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.795432886181 -767.795459265230 -0.000026379048 -767.795458897964 0.000000367266 -767.795459399834 -0.000000501870 -767.795459451636 -0.000000051802 -767.795459458438 -0.000000006802 -767.795459458874 -0.000000000437 -767.795459458893 -0.000000000018 -767.795459458917 -0.000000000024 -767.795459459 9 7.640056313333e+02 -4.145927666846e+03 1.436394626224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 V V V V V V V V V V V V V V -18.811257 -18.765393 -18.753373 -10.031915 -9.988012 -9.961373 -9.933837 -9.930880 -9.923197 -9.922410 -9.922124 -9.917645 -9.917139 -9.916817 -9.915583 -9.898991 -9.883523 -1.011047 -0.948401 -0.934168 -0.800101 -0.763213 -0.709847 -0.703962 -0.694977 -0.668230 -0.616346 -0.607448 -0.573707 -0.550866 -0.540313 -0.501604 -0.488399 -0.466471 -0.458424 -0.432276 -0.430976 -0.414381 -0.413136 -0.398159 -0.395275 -0.393359 -0.376498 -0.375002 -0.363130 -0.360938 -0.355510 -0.344655 -0.342374 -0.331148 -0.330147 -0.318246 -0.315410 -0.305776 -0.298982 -0.293452 -0.290035 -0.262158 -0.238959 -0.236704 -0.229114 -0.202086 -0.098024 -0.054839 -0.045268 -0.009694 0.046957 0.072986 0.085356 0.091249 0.094440 0.099962 0.111319 0.117407 0.119636 0.126735 0.128249 0.139932 0.145593 0.147553 0.152357 0.158447 0.163933 0.171116 0.177519 0.185273 0.190520 0.193243 0.200219 0.204266 0.207109 0.218073 0.220331 0.234466 0.249002 0.251774 0.255025 0.262692 0.269421 0.274036 0.278182 0.295489 0.299932 0.305105 0.308261 0.312962 0.316541 0.330174 0.340954 0.344188 0.351366 0.358037 0.360095 0.372420 0.377813 0.386721 0.397215 0.398964 0.407859 0.416807 0.421547 0.431885 0.441131 0.453358 0.461784 0.468647 0.478208 0.482655 0.495522 0.512702 0.519587 0.528443 0.542182 0.554868 0.572058 0.593643 0.604957 0.615161 0.622455 0.665179 0.699745 0.708838 0.719206 0.745362 0.770169 0.788288 0.812769 0.821576 0.831404 0.845854 0.851385 0.869626 0.876909 0.897827 0.909769 0.917828 0.945625 0.957215 0.972940 0.998320 1.009266 1.017698 1.039777 1.057938 1.068984 1.082482 1.094102 1.107294 1.116089 1.141121 1.151500 1.153506 1.162953 1.206421 1.222292 1.238001 1.268438 1.303068 1.353582 1.452114 1.472206 1.507635 1.690238 1.707862 1.749355 22.300632 22.462472 22.485031 22.515073 22.567134 22.585727 22.605276 22.610855 22.641117 22.671199 22.677142 22.697733 22.703799 22.777514 41.508208 41.550716 41.561283 29.115619 29.116896 29.116937 15.955882 15.954706 15.959582 15.954086 15.956270 15.955754 15.956755 15.952304 15.955738 15.954226 15.955484 15.954263 15.956820 15.956355 2.483972 2.612551 2.812465 1.488095 1.445324 1.549279 1.559121 1.613016 1.569239 1.584039 1.487790 1.540936 1.484877 1.463914 1.680588 1.279520 1.262291 1.349092 1.314763 1.321892 1.323122 1.765027 1.390036 1.292348 1.463655 1.352785 1.377353 1.611786 1.545512 1.363857 1.385781 1.274519 1.325620 1.361669 1.312242 1.211965 1.548810 1.546529 1.774657 1.518902 2.336592 1.713976 1.503271 1.737866 2.334492 1.756239 1.986757 1.755048 1.714732 2.174614 1.252184 1.188365 1.503449 1.275404 1.205245 1.155195 1.287145 1.213436 1.198511 1.118623 1.257852 1.417977 1.205801 1.449780 1.372024 1.409570 1.199598 1.272748 1.362053 1.433677 1.303416 1.470927 1.511729 1.459936 1.358550 1.271956 1.550005 1.288612 1.480957 1.961542 1.348783 1.392588 1.516335 1.626786 1.526461 1.693013 1.576427 1.580362 1.658485 1.938048 2.259661 1.800019 1.752973 1.628686 1.836678 1.727608 1.716102 1.666319 1.714979 1.712998 1.800542 1.992066 2.360376 2.377460 1.705046 2.138820 2.158657 2.326890 2.227721 2.217952 2.253161 2.198452 1.884904 1.982824 2.348253 1.946597 2.347132 1.954742 1.976236 2.583164 1.928411 3.167068 2.382053 2.607430 2.363224 2.503182 2.386600 2.539575 2.669255 2.648862 2.527166 2.577344 2.405140 2.701839 2.721429 2.801347 2.870392 2.914534 2.833063 2.894372 2.897222 2.947247 2.893115 3.011267 2.874277 2.977881 2.757016 2.560616 2.674707 2.779655 2.777350 2.664170 2.716805 2.986903 2.760225 2.745649 2.810380 2.752151 2.894255 2.768324 2.741567 2.796498 2.912149 2.964399 3.131417 5.145219 5.072875 5.360228 57.410849 57.407446 57.406411 57.412260 57.403086 57.412472 57.391916 57.397953 57.401120 57.399981 57.383955 57.388721 57.388892 57.383345 105.848397 105.842855 105.840520 7.640056313333D+02 PT2389.100S Tue Mar 6 09:51:22 2018 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 32 33 O O O C C 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 -0.247761 -0.174712 -0.206223 -0.202064 -0.205167 -0.641884 0.432298 0.034359 0.097328 -0.757530 0.183787 -0.429147 -0.366792 -0.228672 -0.246400 -0.261219 -0.687146 0.277102 0.269924 0.232414 0.258508 0.257661 0.224454 0.230793 0.245362 0.279190 0.234833 0.239468 0.220478 0.226174 0.224586 0.255847 0.230152 0.00000 -9.96137 -9.93384 -9.93088 -9.92320 -9.92241 -9.92212 -9.91764 -9.91714 -9.91682 -9.91558 -9.89899 -9.88352 -1.01105 -0.94840 -0.93417 -0.80010 -0.76321 -0.70985 -0.70396 -0.69498 -0.66823 -0.61635 -0.60745 -0.57371 -0.55087 -0.54031 -0.50160 -0.48840 -0.46647 -0.45842 -0.43228 -0.43098 -0.41438 -0.41314 -0.39816 -0.39528 -0.39336 -0.37650 -0.37500 -0.36313 -0.36094 -0.35551 -0.34465 -0.34237 -0.33115 -0.33015 -0.31825 -0.31541 -0.30578 -0.29898 -0.29345 -0.29003 -0.26216 -0.23896 -0.23670 -0.22911 -0.20209 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 1.13244 0.85923 0.95411 0.89913 1.00908 1.21711 1.18085 0.20211 0.42950 0.37514 1.13254 0.85914 0.97620 0.86664 1.31109 1.06843 0.98534 0.42048 0.27825 0.31536 1.13253 0.85915 0.97558 0.85381 1.27236 1.04427 1.06104 0.41482 0.37901 0.25134 1.17429 0.81401 0.72302 0.61377 0.84519 0.87585 0.91619 0.04937 0.04997 0.15141 1.17432 0.81400 0.72276 0.60367 0.85984 0.85142 0.91576 0.07066 0.02866 0.14952 1.17423 0.81411 0.71944 0.69615 0.85848 0.92549 0.90257 0.11047 0.26044 0.16380 1.17441 0.81378 0.75767 0.41956 0.90859 0.87952 0.78565 -0.10510 -0.12511 0.07461 1.17464 0.81360 0.78811 0.40463 0.92375 0.81857 0.71275 0.09378 0.09724 0.13754 1.17433 0.81377 0.74828 0.49207 0.91578 0.87743 0.82360 -0.06723 -0.02105 0.12723 1.17422 0.81431 0.72261 0.71911 0.89968 0.92216 0.89463 0.19072 0.21881 0.17960 1.17466 0.81377 0.80429 0.28861 0.89395 0.72397 0.80866 0.05714 0.15803 0.06872 1.17437 0.81402 0.75078 0.55875 0.91592 0.89512 0.80967 0.05987 0.20118 0.23998 1.17440 0.81398 0.75571 0.56136 0.91403 0.90313 0.78670 0.06787 0.17193 0.21081 1.17444 0.81411 0.75896 0.52980 0.92539 0.88532 0.78282 0.06067 0.11426 0.18074 1.17440 0.81414 0.75365 0.53976 0.94022 0.87207 0.79737 0.14864 0.02538 0.17603 1.17445 0.81419 0.75101 0.60718 0.66494 0.93134 0.97658 0.04519 0.12743 0.17031 1.17423 0.81440 0.72779 0.67632 0.90746 0.87852 0.93307 0.18668 0.14382 0.22114 0.51133 0.21328 0.50548 0.22987 0.51239 0.25406 0.50564 0.23383 0.50631 0.23800 0.50932 0.27021 0.51225 0.26452 0.51564 0.24487 0.51007 0.20851 0.51550 0.25216 0.51523 0.24843 0.51592 0.25950 0.51022 0.25452 0.50685 0.27359 0.50858 0.24426 0.50830 0.26263 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 32 33 O O O C C 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 -0.258686 -0.213464 -0.243909 -0.213078 -0.190603 -0.625177 0.416425 0.035391 0.115786 -0.735840 0.208187 -0.419648 -0.359925 -0.226504 -0.241660 -0.262609 -0.663430 0.275394 0.264652 0.233550 0.260524 0.255693 0.220471 0.223230 0.239483 0.281428 0.232340 0.236347 0.224578 0.235257 0.219563 0.247162 0.229072 0.00000 4.13235408e-01 1.30449974e+00 1.36984705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0503 3.3157 0.3482 3.4955 -80.6143 -101.2205 -106.8180 -4.0359 -7.8402 -0.1093 15.6033 -5.0029 -10.6004 -4.0359 -7.8402 -0.1093 0.5736 -8.0014 11.1548 0.8948 23.4491 -12.9755 -11.9567 -5.0601 27.0352 -1.2947 -4283.6136 -1050.6861 -512.0775 100.9309 62.9231 25.2946 -203.0774 92.5657 -207.7761 -977.2673 -1001.4679 -263.9355 -37.9188 -1.0118 13.8701 0 -767.7954595 7.164E-9 1.405E-5 11.6006711,-3.7195416,-7.8811295,-3.0006068,-5.8290209,-0.0812481 C01 [X(C14H16O3)] 0.4132354 1.3044997 0.1369847 @ 0.000045733 0.000032980 -0.000012960 0.000001382 0.000015732 -0.000017163 0.000005473 -0.000000150 -0.000021502 -0.000000291 0.000007370 0.000018308 0.000004842 -0.000015841 -0.000028699 0.000017172 -0.000006930 0.000001903 0.000000611 -0.000018970 -0.000009506 -0.000004892 0.000014580 0.000029638 0.000006442 0.000000016 -0.000017972 0.000002651 -0.000003351 -0.000008402 -0.000048611 -0.000016661 0.000048650 -0.000006937 -0.000002072 0.000010548 -0.000013519 0.000019374 0.000003648 0.000015086 0.000001759 0.000002877 0.000011836 -0.000001845 -0.000000229 -0.000041587 -0.000024784 0.000002287 0.000007668 -0.000035046 0.000009937 0.000001589 0.000010399 -0.000008008 -0.000005538 -0.000005245 0.000004778 0.000000943 -0.000003156 -0.000004040 -0.000004437 -0.000001590 0.000002998 -0.000010682 0.000009503 -0.000007287 0.000001168 0.000005302 0.000001660 -0.000010834 0.000003494 -0.000006374 0.000001716 -0.000002772 0.000007347 0.000003290 0.000006435 -0.000006106 0.000005129 0.000000852 0.000006484 0.000003672 0.000009639 -0.000000189 0.000001184 -0.000005693 0.000002591 0.000001954 -0.000007681 0.000005710 0.000002099 0.000000772 -0.000005719 0.000002495 0.000009013 -0.000007235 0.000003192 0.000004567 0.000002028 216.1479999999999 AuxInfo=1/0/N:17,10,16,14,15,12,13,6,5,7,9,4,8,11,2,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:33OO1O1CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5;s7s8;s5;s1s3s4;s7;s9;s12;s13s14;s1;s16;s4;s5;s6;s6;s10;s10;s10;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000263740 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,10,16,14,15,12,13,6,5,7,9,4,8,11,2,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:33OO1O1CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5;s7s8;s5;s1s3s4;s7;s9;s12;s13s14;s1;s16;s4;s5;s6;s6;s10;s10;s10;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28241.inp" -scrdir="/scratch/" chk=000263740-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 000263740 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 16 16 16 12 12 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 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 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 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| 0.000216 0.000055 0.060750 0.017042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.176622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.7319678222 202 472 202 62 62 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 33 33 33 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 0 0 216.1479999999999 AuxInfo=1/0/N:17,10,16,14,15,12,13,6,5,7,9,4,8,11,2,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:33OO1O1CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5;s7s8;s5;s1s3s4;s7;s9;s12;s13s14;s1;s16;s4;s5;s6;s6;s10;s10;s10;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.661026 0.000000 2.334989 5.538537 0.000000 2.412363 3.689083 2.467270 0.000000 3.456857 2.444872 3.106664 1.561070 0.000000 3.533177 4.244366 3.009490 1.549863 2.551260 0.000000 4.800673 3.696823 4.431246 2.543224 2.968582 1.518557 0.000000 4.744908 1.266489 4.524832 2.553884 1.542208 2.977971 2.547692 0.000000 5.271710 2.409713 5.001598 2.901057 2.607147 2.558862 1.425689 1.497199 0.000000 3.492252 2.820944 3.623129 2.593762 1.542093 3.945544 4.430986 2.548848 3.902672 0.000000 1.394370 4.920231 1.254729 1.523410 2.520481 2.507550 3.868167 3.889758 4.374565 3.008062 0.000000 5.885518 4.854168 5.526457 3.825143 4.383996 2.549053 1.415688 3.830231 2.444906 5.839997 5.028949 0.000000 6.633481 2.837810 6.413694 4.300764 3.903138 3.862209 2.466863 2.510047 1.421340 5.037754 5.790036 2.819230 0.000000 7.124596 5.076724 6.823062 4.965378 5.252631 3.851068 2.459824 4.323575 2.826842 6.645634 6.292085 1.411624 2.439014 0.000000 7.451059 4.243656 7.205928 5.161268 5.062176 4.370205 2.851774 3.810352 2.455759 6.310408 6.616321 2.452406 1.406115 1.417630 0.000000 1.499817 6.989434 2.776389 3.807237 4.719083 4.795253 6.173429 6.120140 6.704013 4.546921 2.463716 7.208083 8.088169 8.503523 8.895728 0.000000 2.492977 7.111801 3.353572 4.520884 4.983253 5.730578 7.034906 6.450706 7.318855 4.378637 3.230439 8.217367 8.689372 9.450642 9.663640 1.530841 0.000000 2.396238 3.825141 3.319297 1.105455 2.189016 2.192300 2.845879 2.824810 3.100577 2.850141 2.145283 3.998951 4.360930 5.035050 5.187998 3.895834 4.673107 0.000000 3.931266 2.952489 2.846482 2.159741 1.114260 2.724097 3.244857 2.133044 3.016227 2.171618 2.736302 4.592166 4.270739 5.490925 5.362401 4.998755 5.194017 3.078926 0.000000 3.517430 5.235125 3.298957 2.194671 3.517641 1.105964 2.161692 3.979122 3.416752 4.775033 2.771968 2.687861 4.594582 4.078271 4.863102 4.671404 5.840509 2.519026 3.749342 0.000000 3.932343 4.623544 2.678690 2.166322 2.816303 1.109418 2.166451 3.402070 3.101573 4.223298 2.672966 3.045092 4.361728 4.315860 4.854250 4.983745 5.825236 3.087390 2.527179 1.774432 0.000000 4.584074 2.491437 4.511678 3.538190 2.180844 4.729168 4.981478 2.699303 4.186933 1.101908 4.043608 6.371973 5.115806 7.010742 6.475958 5.569869 5.233927 3.813450 2.562898 5.657186 4.921186 0.000000 3.384200 3.096504 4.184079 2.813863 2.194325 4.265948 4.679936 2.906941 4.146258 1.105096 3.300661 6.030578 5.200860 6.793121 6.442640 4.503801 4.392248 2.624844 3.097346 4.948156 4.779932 1.782372 0.000000 3.137298 3.865953 3.114947 2.909941 2.193733 4.297008 5.078819 3.502766 4.768712 1.104136 2.732188 6.482297 5.994605 7.423057 7.217342 3.884903 3.483993 3.304218 2.466020 5.029170 4.407797 1.793912 1.791592 0.000000 5.944026 5.824022 5.548934 4.178147 5.011046 2.747345 2.173849 4.717042 3.438836 6.468889 5.141407 1.096617 3.915815 2.175651 3.444434 7.146365 8.293940 4.373041 5.153311 2.477651 3.134400 7.111136 6.657396 6.982066 0.000000 7.175170 2.474793 7.008134 4.898379 4.204426 4.719474 3.443679 2.672576 2.161875 5.088083 6.373273 3.913799 1.095056 3.444250 2.188272 8.624880 9.069709 4.919374 4.594982 5.531423 5.184679 4.946801 5.227717 6.115307 5.010382 0.000000 7.993641 6.150222 7.691323 5.934209 6.319397 4.723388 3.448544 5.419421 3.922685 7.724121 7.195125 2.175359 3.432903 1.095860 2.182678 9.334773 10.363294 5.975861 6.527003 4.775925 5.137295 8.105786 7.851397 8.480554 2.501432 4.355896 0.000000 8.504696 4.902049 8.285816 6.222598 6.035423 5.465315 3.946910 4.684675 3.449519 7.206352 7.692578 3.444727 2.175427 2.183955 1.095144 9.961400 10.704953 6.203396 6.331930 5.937500 5.926852 7.271656 7.307508 8.157544 4.348464 2.532726 2.515996 0.000000 2.056657 7.650538 3.763310 4.442842 5.490627 5.378421 6.696856 6.785342 7.277539 5.300962 3.282185 7.629751 8.615240 8.908357 9.352335 1.101550 2.197672 4.291128 5.902050 5.084831 5.711513 6.343568 5.060443 4.742529 7.504732 9.174586 9.684907 10.400747 0.000000 2.125305 7.427690 2.455313 4.055139 5.034726 4.750772 6.229193 6.460981 6.919706 5.100908 2.585986 7.173024 8.327572 8.531835 9.046773 1.104239 2.190103 4.360198 5.107945 4.545439 4.738257 6.105906 5.242925 4.404739 6.989523 8.946869 9.309510 10.134366 1.811007 0.000000 3.446715 8.202341 4.168376 5.571457 6.064952 6.702013 8.056747 7.546263 8.397809 5.446576 4.209959 9.197847 9.777374 10.464379 10.728243 2.169041 1.105793 5.725888 6.210006 6.730889 6.736624 6.252993 5.461355 4.506362 9.203345 10.170940 11.350205 11.777969 2.535336 2.557240 0.000000 2.806242 6.683291 2.891174 4.337882 4.543073 5.517502 6.804567 6.060094 7.012363 3.939121 3.055994 8.046859 8.386782 9.260657 9.414077 2.181807 1.102909 4.717540 4.558598 5.794114 5.445485 4.689336 4.215436 2.915329 8.183083 8.727681 10.206914 10.451281 3.110524 2.510583 1.788076 0.000000 2.721022 6.851355 4.025391 4.646802 4.971517 6.021469 7.183483 6.332208 7.302493 4.109816 3.619542 8.411660 8.607864 9.559325 9.649872 2.183498 1.103602 4.600005 5.365196 6.193907 6.267403 4.907901 3.901464 3.317601 8.591485 8.890769 10.505225 10.650165 2.554055 3.106854 1.790028 1.796746 0.000000 C14H16O3 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 0 0 216.1479999999999 AuxInfo=1/0/N:17,10,16,14,15,12,13,6,5,7,9,4,8,11,2,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:33OO1O1CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5;s7s8;s5;s1s3s4;s7;s9;s12;s13s14;s1;s16;s4;s5;s6;s6;s10;s10;s10;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0009315 0.2558650 0.2158993 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= 9045 NPrTT= 46158 LenC2= 8165 LenP2D= 26900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.06D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.448357841705 -767.552737388602 -0.104379546897 -767.609046497100 -0.056309108498 -767.198902047777 0.410144449323 -767.767472205286 -0.568570157510 -767.793670695211 -0.026198489924 -767.795515133926 -0.001844438715 -767.795630640686 -0.000115506760 -767.795644735129 -0.000014094443 -767.795648210987 -0.000003475858 -767.795488957219 0.000159253768 -767.795489178908 -0.000000221688 -767.795489177084 0.000000001824 -767.795489261320 -0.000000084236 -767.795489272369 -0.000000011049 -767.795489272789 -0.000000000420 -767.795489272902 -0.000000000112 -767.795489272927 -0.000000000025 -767.795489273 18 7.640055895998e+02 -4.145927823549e+03 1.436394776854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389139. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 3.39D+02 9.70D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.26D+02 3.01D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 3.07D-01 5.99D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 1.25D-04 9.42D-04. 65 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 1.90D-08 1.38D-05. 3 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 2.21D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 8.35D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 466 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.571 -8.511 161.731 -5.525 -2.256 97.973 325.191 -7.905 335.799 -19.673 -12.148 192.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2004.400S Tue Mar 6 10:00:31 2018 -18.81125 -18.76539 -18.75337 -10.03192 -9.98801 -9.96138 -9.93384 -9.93088 -9.92319 -9.92241 -9.92211 -9.91765 -9.91713 -9.91681 -9.91558 -9.89900 -9.88353 -1.01105 -0.94840 -0.93417 -0.80010 -0.76322 -0.70985 -0.70396 -0.69497 -0.66823 -0.61634 -0.60745 -0.57371 -0.55087 -0.54031 -0.50160 -0.48840 -0.46647 -0.45843 -0.43228 -0.43098 -0.41438 -0.41313 -0.39816 -0.39527 -0.39336 -0.37650 -0.37500 -0.36313 -0.36093 -0.35551 -0.34465 -0.34237 -0.33115 -0.33015 -0.31824 -0.31541 -0.30577 -0.29898 -0.29345 -0.29003 -0.26216 -0.23895 -0.23670 -0.22911 -0.20209 -0.09802 -0.05484 -0.04526 -0.00969 0.04695 0.07300 0.08536 0.09125 0.09444 0.09996 0.11133 0.11740 0.11964 0.12674 0.12826 0.13993 0.14559 0.14755 0.15236 0.15845 0.16393 0.17111 0.17752 0.18527 0.19052 0.19325 0.20023 0.20427 0.20711 0.21808 0.22034 0.23446 0.24901 0.25177 0.25502 0.26271 0.26944 0.27405 0.27820 0.29550 0.29992 0.30510 0.30828 0.31299 0.31655 0.33018 0.34097 0.34423 0.35136 0.35803 0.36011 0.37246 0.37782 0.38672 0.39721 0.39897 0.40785 0.41681 0.42156 0.43186 0.44113 0.45337 0.46179 0.46866 0.47821 0.48265 0.49552 0.51269 0.51960 0.52845 0.54218 0.55485 0.57209 0.59361 0.60499 0.61515 0.62246 0.66521 0.69974 0.70884 0.71922 0.74539 0.77016 0.78831 0.81278 0.82158 0.83142 0.84584 0.85140 0.86963 0.87691 0.89784 0.90978 0.91782 0.94565 0.95723 0.97295 0.99836 1.00927 1.01771 1.03979 1.05794 1.06898 1.08248 1.09409 1.10731 1.11609 1.14112 1.15151 1.15351 1.16296 1.20646 1.22231 1.23801 1.26843 1.30305 1.35356 1.45212 1.47219 1.50762 1.69024 1.70786 1.74936 22.30064 22.46247 22.48503 22.51508 22.56714 22.58573 22.60527 22.61085 22.64112 22.67120 22.67714 22.69774 22.70380 22.77752 41.50821 41.55072 41.56128 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 32 33 O O O C C 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 -0.258708 -0.213499 -0.243928 -0.213373 -0.190501 -0.625071 0.416183 0.035468 0.115924 -0.735843 0.208356 -0.419558 -0.360037 -0.226526 -0.241651 -0.262707 -0.663371 0.275429 0.264640 0.233553 0.260552 0.255684 0.220482 0.223231 0.239474 0.281483 0.232348 0.236337 0.224596 0.235278 0.219575 0.247122 0.229059 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 16 17 O O O C C C C C C C C C C C C C C -0.258708 -0.213499 -0.243928 0.062057 0.074139 -0.130966 0.416183 0.035468 0.115924 -0.036446 0.208356 -0.180085 -0.078554 0.005822 -0.005314 0.197167 0.032385 0.00000 -3.69945365e-01 -1.23526374e+00 -4.77748597e-01 2.14571102e+02 -8.51116080e+00 1.61730846e+02 -5.52487929e+00 -2.25622104e+00 9.79727076e+01 -7.1148 -5.6317 -0.0010 -0.0009 -0.0009 8.3494 27.2941 45.7222 48.7522 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 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|A|A|A|A|A|A 27.0544 45.6513 48.7314 63.3190 88.3839 122.0375 152.5109 170.9883 183.4043 224.4650 230.7081 233.1902 274.5097 305.9331 330.0479 359.5114 377.2181 417.3762 433.3917 465.5518 496.6848 520.8069 573.7032 600.7261 662.9743 684.9813 706.3509 725.0106 749.7591 782.9278 808.3264 815.5451 833.0346 848.5042 888.0999 936.1935 944.7923 966.1580 978.3936 1005.5344 1012.5176 1031.4720 1053.7300 1062.2175 1089.1488 1095.1872 1120.7975 1124.1220 1132.3620 1157.3236 1173.0157 1197.5998 1211.1168 1229.0968 1252.2394 1264.4334 1279.2497 1294.7717 1311.5832 1319.7868 1348.3950 1362.1935 1389.3553 1391.2333 1393.6577 1441.6399 1456.4477 1457.7611 1462.9395 1470.1289 1477.2791 1477.6994 1485.0535 1570.8087 1587.9653 1617.6350 1630.2882 2939.4809 2973.1754 2993.3702 2993.7566 3029.0244 3030.2161 3045.2798 3086.0673 3088.8392 3093.7547 3108.4080 3119.9125 3121.9854 3137.8335 3151.5247 3166.7651 5.0262 3.7713 3.9404 2.8931 4.5752 4.3989 3.1075 1.3002 2.0084 1.7494 3.7007 2.6222 3.3412 2.8470 4.2186 3.9911 5.2812 3.5302 3.0837 3.9184 4.2724 4.2848 5.3549 3.8404 5.0426 4.2405 5.4706 3.8636 1.8497 1.9626 2.1350 1.7133 2.5608 3.1903 1.3595 3.9937 1.4733 2.8505 1.3883 1.3444 2.8528 2.5265 1.8794 3.0071 2.2510 2.1900 2.1512 2.3572 1.9612 1.6760 1.0700 1.6154 2.2564 1.6856 1.3949 1.6188 1.1206 1.9548 1.4641 1.3310 1.4440 1.5628 6.1525 1.2429 1.2187 2.3748 1.2030 1.0953 1.0459 1.0501 1.1125 1.9572 1.0511 8.6638 7.1822 7.1041 8.6137 1.0801 1.0629 1.0361 1.0364 1.0835 1.0647 1.0936 1.0998 1.0976 1.1030 1.0988 1.1063 1.0872 1.0893 1.0937 1.1002 0.0022 0.0046 0.0055 0.0068 0.0211 0.0386 0.0426 0.0224 0.0398 0.0519 0.1161 0.0840 0.1483 0.1570 0.2708 0.3039 0.4428 0.3623 0.3413 0.5004 0.6210 0.6848 1.0384 0.8166 1.3059 1.1723 1.6081 1.1965 0.6126 0.7088 0.8219 0.6714 1.0470 1.3533 0.6318 2.0623 0.7748 1.5677 0.7830 0.8009 1.7232 1.5838 1.2295 1.9991 1.5733 1.5476 1.5922 1.7550 1.4817 1.3226 0.8675 1.3651 1.9500 1.5003 1.2887 1.5249 1.0805 1.9308 1.4839 1.3659 1.5469 1.7085 6.9973 1.4174 1.3946 2.9080 1.5036 1.3713 1.3188 1.3372 1.4305 2.5180 1.3658 12.5951 10.6706 10.9526 13.4887 5.4989 5.5360 5.4699 5.4731 5.8574 5.7598 5.9753 6.1713 6.1700 6.2200 6.2552 6.3448 6.2433 6.3189 6.3999 6.5007 1.8695 0.5755 2.1989 0.1552 0.5803 0.7640 2.5070 0.1724 1.2695 4.5404 1.7234 0.7941 1.9111 17.4396 8.5613 9.8223 4.4026 3.0118 4.1325 2.5132 4.0566 1.6547 2.0995 3.8354 5.0675 2.2150 10.1280 2.5917 58.9303 10.2236 13.4167 6.5509 8.1594 0.2374 0.6051 5.4783 6.7227 49.2881 3.9418 0.2035 84.8015 3.3265 6.2955 1.6870 4.5239 60.4402 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