Gaussian 09 GINC-KIMIK2021 CBGUSER 000214681 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.24169999999987 0 1 AuxInfo=1/0/N:17,20,19,18,7,16,15,6,8,14,13,5,10,9,12,11,4,3,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:37SOO1N2CCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s5;s1s8s9;s2s3s5;s1s4;s12;s13;s13;s14;s14;s15;s16s18;s2;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12985.inp" -scrdir="/scratch/" chk=000214681.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 000214681 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 32 16 16 14 12 12 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 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 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 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 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 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 20 10 12 11 20 11 9 12 6 9 11 21 7 22 23 8 24 25 10 26 27 10 13 14 15 16 17 18 28 19 29 30 31 32 19 33 34 35 36 37 1.7409 1.7998 1.3782 1.4518 1.2062 1.4136 1.3099 1.5455 1.4983 1.5232 1.126 1.5359 1.1067 1.1084 1.5426 1.1131 1.1046 1.478 1.1109 1.1123 1.3723 1.4559 1.4134 1.4056 1.4049 1.4905 1.3947 1.0908 1.3952 1.0888 1.0963 1.1009 1.1045 1.3996 1.088 1.0897 1.0949 1.0942 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 10 11 9 6 6 6 9 9 11 5 5 5 7 7 22 6 6 6 8 8 24 7 7 7 10 10 26 4 4 5 1 1 8 2 2 3 1 1 4 12 12 14 13 13 16 13 13 18 14 14 19 14 14 14 30 30 31 15 15 19 16 16 18 2 2 2 35 35 36 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 20 12 9 11 21 11 21 21 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 5 10 10 8 9 9 3 5 5 4 13 13 14 15 15 16 17 17 18 28 28 19 29 29 30 31 32 31 32 32 19 33 33 18 34 34 35 36 37 36 37 37 90.0532 117.1239 111.8805 110.0181 109.4105 109.768 109.5107 109.3872 108.7249 111.7767 110.057 108.6129 110.1844 109.9659 106.0717 111.8937 109.1199 110.1709 109.1274 109.9126 106.4578 109.9732 109.5714 110.1666 111.2765 109.8917 105.8894 120.5703 116.0792 123.3491 124.8028 109.4572 125.7354 121.9992 107.5078 130.4565 112.5298 117.8972 129.5725 120.9237 118.9366 120.1391 118.8384 120.8834 120.2782 120.2425 119.8639 119.8922 120.6647 119.5916 119.7434 113.2231 111.682 110.8122 107.286 107.2362 106.2372 119.8137 120.0545 120.1316 120.3 119.8449 119.855 110.4166 108.5209 102.8507 110.7927 112.0866 111.8522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 10 10 20 20 11 11 11 12 12 9 9 9 9 9 11 11 11 21 21 21 6 6 11 11 21 21 6 6 9 9 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 4 4 5 5 1 1 4 4 12 12 15 15 12 12 14 14 13 13 17 17 13 13 13 16 16 16 13 13 28 28 14 14 29 29 15 15 33 33 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 10 10 12 12 11 11 20 20 20 9 9 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 9 4 13 3 5 35 36 37 5 10 1 13 7 22 23 7 22 23 7 22 23 4 10 4 10 4 10 2 3 2 3 2 3 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 1 9 1 9 1 9 1 8 1 8 14 15 14 15 16 17 16 17 18 28 18 28 19 29 19 29 30 31 32 30 31 32 19 33 19 33 18 34 18 34 16 34 16 34 -179.188 0.0635 -0.0114 -179.79 -2.9162 179.0671 45.9355 -75.6768 165.6997 179.6829 0.0984 -0.0435 179.7026 -45.0836 -167.8629 76.4193 75.2647 -47.5146 -163.2324 -165.505 71.7157 -44.0021 -163.7847 15.7685 75.9276 -104.5192 -43.1337 136.4195 112.6872 -65.1023 -126.655 55.5555 -7.1855 175.025 61.61 -59.2588 -175.7969 -175.6833 63.4479 -53.0902 -59.1082 -179.977 63.485 -43.5641 -166.1782 77.7105 77.3004 -45.3137 -161.425 -166.3042 71.0817 -45.0296 -166.6256 14.2438 -45.0235 135.8459 71.9353 -107.1953 -0.1043 179.1385 -179.676 -0.4332 117.8632 -61.8545 -61.8715 118.4108 -179.2289 0.7953 0.4854 -179.4904 179.3673 -1.0536 -0.3526 179.2264 -0.3061 179.874 179.6699 -0.1501 -178.3694 -57.1342 61.0971 1.6551 122.8903 -118.8783 0.0321 179.9133 -179.5468 0.3344 -0.0097 -179.909 179.8099 -0.0894 0.1498 -179.9509 -179.7314 0.1679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 11001 LenP2D= 34778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.68D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00281 0.00419 0.00508 0.00546 0.00937 0.01196 0.01335 0.01559 0.01785 0.01828 0.01982 0.01993 0.02033 0.02079 0.02093 0.02122 0.02124 0.02146 0.02223 0.02969 0.03121 0.03934 0.03991 0.04209 0.04694 0.04888 0.05150 0.05756 0.05898 0.06387 0.07062 0.07280 0.07656 0.08068 0.08180 0.09127 0.09725 0.10164 0.10598 0.11928 0.14472 0.14964 0.15916 0.15969 0.16000 0.16008 0.16012 0.16017 0.16038 0.16072 0.16271 0.17588 0.19469 0.20291 0.21935 0.22511 0.22601 0.24403 0.24785 0.24883 0.25047 0.25280 0.25427 0.26529 0.27231 0.27518 0.27814 0.28002 0.29110 0.30324 0.31235 0.31990 0.32310 0.32360 0.32514 0.32767 0.32945 0.33138 0.33178 0.33473 0.33592 0.34057 0.34211 0.34284 0.34312 0.34555 0.34789 0.34876 0.34998 0.35143 0.37943 0.38450 0.39312 0.41408 0.42773 0.43736 0.45366 0.45822 0.46232 0.46795 0.48777 0.55179 0.62501 0.92342 RFO step: Lambda=-2.90299761D-08. 1 2 3 0.00117940 0.00000103 0.00000000 0.00000092 0.00000002 0.00000002 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 R35 R36 R37 R38 R39 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 A62 A63 A64 A65 A66 A67 A68 A69 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.40132 3.54672 2.64405 2.80437 2.36458 2.64159 2.50535 2.95442 2.85792 2.89514 2.08575 2.92324 2.08922 2.09314 2.93534 2.08879 2.08964 2.84633 2.09059 2.09703 2.62096 2.77769 2.71927 2.69528 2.68081 2.86392 2.65629 2.07183 2.66620 2.07212 2.08599 2.08712 2.08581 2.67114 2.06946 2.07037 2.08463 2.08393 2.07654 1.52939 2.01648 1.98280 1.91839 1.91582 1.90988 1.94399 1.90912 1.86575 1.95474 1.91271 1.88204 1.92919 1.91445 1.86810 1.94612 1.90765 1.91714 1.90632 1.90686 1.87847 1.91810 1.91770 1.92161 1.93307 1.91495 1.85766 2.10292 2.03193 2.14833 2.16301 1.92686 2.19331 2.14360 1.92324 2.21552 1.95377 2.09295 2.23645 2.12985 2.07660 2.07674 2.05890 2.15490 2.06936 2.12650 2.08145 2.07516 2.13695 2.06331 2.08292 1.92557 1.94796 1.94545 1.90280 1.90448 1.83498 2.08336 2.09512 2.10469 2.08392 2.09638 2.10289 1.92566 1.92183 1.82896 1.90391 1.94161 1.94117 -3.13858 -0.00172 -0.00273 3.13336 -0.00375 -3.10430 1.04713 -1.05543 3.13869 3.12794 -0.00829 0.00649 -3.12904 -0.79693 -2.94451 1.31102 1.34702 -0.80057 -2.82822 -2.89378 1.24182 -0.78583 -2.86820 0.26766 1.28773 -1.85959 -0.77089 2.36497 1.78025 -1.31820 -2.37420 0.81054 -0.28960 2.89514 1.09074 -1.01867 -3.07595 -3.05420 1.11957 -0.93771 -0.99832 -3.10774 1.11817 -0.76468 -2.89601 1.34661 1.34552 -0.78581 -2.82638 -2.88714 1.26471 -0.77585 -2.90512 0.24193 -0.78295 2.36410 1.26278 -1.87336 0.00586 -3.14056 -3.13022 0.00654 2.95148 -0.18875 -0.19661 2.94635 -3.13911 -0.00420 0.00112 3.13602 3.13787 -0.01646 -0.00240 3.12646 -0.00011 3.13873 -3.13535 0.00348 -3.07408 -0.95573 1.09031 0.06079 2.17914 -2.05800 0.00259 3.13910 -3.12631 0.01020 0.00029 -3.14131 -3.13851 0.00307 -0.00150 3.14010 -3.13798 0.00362 -0.00003 0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00008 -0.00015 0.00004 -0.00002 -0.00002 -0.00005 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00006 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00006 0.00000 0.00001 0.00004 -0.00005 -0.00004 -0.00001 0.00005 0.00005 -0.00001 0.00003 0.00000 -0.00002 -0.00006 -0.00006 0.00000 0.00004 0.00001 0.00004 -0.00003 -0.00004 0.00004 -0.00005 0.00001 0.00007 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00005 0.00003 -0.00008 0.00001 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0.00018 0.00016 -0.00004 -0.00006 -0.00009 -0.00011 0.00001 0.00003 0.00003 0.00005 -0.00009 0.00017 -0.00008 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00011 0.00004 0.00003 0.00001 -0.00005 -0.00002 -0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00006 0.00001 -0.00001 0.00002 -0.00002 0.00005 0.00003 0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00005 0.00001 -0.00006 0.00001 0.00008 -0.00009 -0.00014 0.00010 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00005 0.00002 -0.00002 -0.00005 0.00004 0.00002 0.00002 0.00000 -0.00007 -0.00003 0.00000 0.00167 0.00168 0.00160 0.00007 0.00004 -0.00002 0.00006 0.00017 0.00012 0.00015 0.00015 0.00010 0.00013 0.00016 0.00011 0.00014 -0.00018 -0.00015 -0.00022 -0.00019 -0.00016 -0.00012 0.00080 0.00082 0.00084 0.00086 0.00077 0.00080 -0.00003 -0.00003 -0.00009 0.00002 0.00003 -0.00004 -0.00002 -0.00002 -0.00008 -0.00017 -0.00022 -0.00021 -0.00019 -0.00024 -0.00022 -0.00012 -0.00017 -0.00015 0.00025 0.00025 0.00032 0.00032 0.00030 0.00031 -0.00004 -0.00004 -0.00007 -0.00007 0.00059 0.00045 0.00051 0.00037 -0.00021 -0.00007 -0.00007 0.00007 0.00018 0.00020 0.00004 0.00006 0.00006 0.00004 -0.00007 -0.00009 -0.00053 -0.00050 -0.00051 -0.00040 -0.00037 -0.00037 -0.00001 -0.00004 -0.00003 -0.00005 -0.00003 0.00004 -0.00001 0.00006 0.00001 -0.00006 0.00003 -0.00004 -0.00006 0.00025 -0.00023 0.00008 -0.00001 0.00000 -0.00006 -0.00004 0.00003 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00011 0.00005 0.00007 -0.00004 -0.00009 -0.00003 0.00003 0.00010 0.00000 0.00002 0.00001 -0.00005 -0.00008 -0.00011 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00002 0.00008 -0.00011 0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00006 0.00011 -0.00017 -0.00012 -0.00003 0.00016 -0.00001 0.00006 -0.00006 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00002 0.00007 -0.00008 0.00002 -0.00007 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00008 0.00001 -0.00003 0.00004 -0.00002 0.00007 -0.00012 0.00014 -0.00010 -0.00025 -0.00003 -0.00010 0.00162 0.00161 0.00154 0.00005 0.00009 0.00003 0.00019 0.00041 0.00033 0.00042 0.00038 0.00030 0.00039 0.00044 0.00036 0.00045 -0.00050 -0.00054 -0.00057 -0.00061 -0.00053 -0.00058 0.00144 0.00136 0.00149 0.00142 0.00142 0.00135 0.00001 0.00004 -0.00001 0.00009 0.00012 0.00007 -0.00004 -0.00001 -0.00006 -0.00038 -0.00044 -0.00038 -0.00041 -0.00047 -0.00042 -0.00036 -0.00042 -0.00036 0.00067 0.00036 0.00077 0.00046 0.00077 0.00046 -0.00017 0.00010 -0.00013 0.00014 -0.00027 -0.00041 -0.00045 -0.00059 -0.00012 -0.00008 0.00001 0.00006 0.00006 -0.00003 -0.00007 -0.00016 0.00006 0.00009 0.00002 0.00005 -0.00047 -0.00053 -0.00057 -0.00043 -0.00048 -0.00052 0.00006 0.00001 0.00015 0.00011 -0.00007 -0.00002 -0.00010 -0.00005 0.00001 -0.00004 0.00006 0.00001 3.40126 3.54697 2.64382 2.80445 2.36458 2.64160 2.50529 2.95438 2.85795 2.89520 2.08575 2.92323 2.08923 2.09315 2.93534 2.08879 2.08964 2.84631 2.09058 2.09705 2.62095 2.77763 2.71929 2.69529 2.68081 2.86388 2.65626 2.07183 2.66619 2.07211 2.08598 2.08715 2.08582 2.67115 2.06946 2.07037 2.08462 2.08391 2.07654 1.52941 2.01652 1.98291 1.91844 1.91589 1.90985 1.94390 1.90909 1.86578 1.95485 1.91271 1.88206 1.92919 1.91439 1.86801 1.94601 1.90766 1.91717 1.90635 1.90689 1.87849 1.91808 1.91778 1.92150 1.93309 1.91501 1.85763 2.10292 2.03191 2.14835 2.16303 1.92688 2.19327 2.14366 1.92335 2.21535 1.95364 2.09292 2.23661 2.12984 2.07666 2.07668 2.05894 2.15488 2.06935 2.12652 2.08145 2.07514 2.13694 2.06329 2.08295 1.92561 1.94797 1.94552 1.90272 1.90449 1.83490 2.08339 2.09511 2.10468 2.08390 2.09641 2.10287 1.92557 1.92185 1.82893 1.90395 1.94159 1.94123 -3.13871 -0.00157 -0.00283 3.13311 -0.00378 -3.10440 1.04875 -1.05382 3.14023 3.12800 -0.00820 0.00651 -3.12885 -0.79651 -2.94418 1.31144 1.34740 -0.80027 -2.82783 -2.89333 1.24218 -0.78538 -2.86871 0.26712 1.28716 -1.86020 -0.77143 2.36440 1.78169 -1.31683 -2.37270 0.81196 -0.28818 2.89648 1.09075 -1.01864 -3.07596 -3.05411 1.11969 -0.93764 -0.99836 -3.10775 1.11811 -0.76505 -2.89645 1.34623 1.34511 -0.78629 -2.82680 -2.88749 1.26430 -0.77621 -2.90445 0.24229 -0.78218 2.36456 1.26355 -1.87289 0.00569 -3.14046 -3.13035 0.00669 2.95120 -0.18916 -0.19706 2.94577 -3.13923 -0.00428 0.00113 3.13608 3.13793 -0.01649 -0.00247 3.12629 -0.00005 3.13881 -3.13533 0.00353 -3.07455 -0.95626 1.08975 0.06036 2.17865 -2.05853 0.00265 3.13912 -3.12616 0.01031 0.00022 -3.14133 -3.13862 0.00302 -0.00149 3.14006 -3.13793 0.00363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.009241 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.615157e-08 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 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 20 10 12 11 20 11 9 12 6 9 11 21 7 22 23 8 24 25 10 26 27 10 13 14 15 16 17 18 28 19 29 30 31 32 19 33 34 35 36 37 1.7999 1.8768 1.3992 1.484 1.2513 1.3979 1.3258 1.5634 1.5123 1.532 1.1037 1.5469 1.1056 1.1076 1.5533 1.1053 1.1058 1.5062 1.1063 1.1097 1.3869 1.4699 1.439 1.4263 1.4186 1.5155 1.4056 1.0964 1.4109 1.0965 1.1039 1.1045 1.1038 1.4135 1.0951 1.0956 1.1031 1.1028 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 10 11 9 6 6 6 9 9 11 5 5 5 7 7 22 6 6 6 8 8 24 7 7 7 10 10 26 4 4 5 1 1 8 2 2 3 1 1 4 12 12 14 13 13 16 13 13 18 14 14 19 14 14 14 30 30 31 15 15 19 16 16 18 2 2 2 35 35 36 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 20 12 9 11 21 11 21 21 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 5 10 10 8 9 9 3 5 5 4 13 13 14 15 15 16 17 17 18 28 28 19 29 29 30 31 32 31 32 32 19 33 33 18 34 34 35 36 37 36 37 37 87.6278 115.5355 113.6063 109.9155 109.7683 109.4282 111.3826 109.3848 106.8994 111.9986 109.5904 107.8331 110.5343 109.6897 107.0341 111.5044 109.3005 109.8438 109.224 109.2553 107.6284 109.8988 109.876 110.0999 110.757 109.7184 106.4362 120.4882 116.4209 123.0901 123.9314 110.4007 125.6672 122.8191 110.1933 126.94 111.9425 119.9172 128.1394 122.0315 118.9802 118.9883 117.9664 123.4667 118.5658 121.8395 119.2586 118.898 122.4381 118.219 119.3427 110.327 111.6097 111.4662 109.0223 109.1184 105.1364 119.3679 120.0413 120.5901 119.3997 120.1135 120.4868 110.3319 110.113 104.7918 109.0858 111.246 111.2207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 10 10 20 20 11 11 11 12 12 9 9 9 9 9 11 11 11 21 21 21 6 6 11 11 21 21 6 6 9 9 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 4 4 5 5 1 1 4 4 12 12 15 15 12 12 14 14 13 13 17 17 13 13 13 16 16 16 13 13 28 28 14 14 29 29 15 15 33 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 10 10 12 12 11 11 20 20 20 9 9 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 9 4 13 3 5 35 36 37 5 10 1 13 7 22 23 7 22 23 7 22 23 4 10 4 10 4 10 2 3 2 3 2 3 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 1 9 1 9 1 9 1 8 1 8 14 15 14 15 16 17 16 17 18 28 18 28 19 29 19 29 30 31 32 30 31 32 19 33 19 33 18 34 18 34 16 34 16 -179.8275 -0.0983 -0.1564 179.5283 -0.2147 -177.8635 59.9961 -60.4716 179.8336 179.2179 -0.4751 0.3718 -179.2808 -45.6606 -168.7082 75.116 77.1784 -45.8693 -162.0451 -165.8012 71.1511 -45.0246 -164.3359 15.3359 73.7815 -106.5467 -44.169 135.5029 102.0007 -75.5271 -136.0314 46.4408 -16.593 165.8792 62.4949 -58.3658 -176.2389 -174.9928 64.1466 -53.7266 -57.1996 -178.0602 64.0666 -43.8127 -165.9292 77.155 77.0926 -45.0239 -161.9397 -165.4208 72.4627 -44.4531 -166.4511 13.8614 -44.8595 135.4529 72.352 -107.3355 0.3357 -179.9408 -179.3485 0.3749 169.1071 -10.8145 -11.2647 168.8137 -179.8575 -0.2406 0.0641 179.681 179.7865 -0.9432 -0.1375 179.1327 -0.006 179.8358 -179.6421 0.1997 -176.132 -54.7594 62.4703 3.4828 124.8553 -117.915 0.1484 179.8573 -179.1244 0.5845 0.0165 -179.9841 -179.8236 0.1758 -0.0859 179.9147 -179.7931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 270.24169999999987 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8.706826 9.313505 4.875969 3.848087 2.551167 3.094158 0.000000 5.076847 5.143410 4.231473 5.329659 3.532959 2.185643 1.105790 2.183674 3.934742 3.444623 4.136313 5.927293 7.391808 8.324150 8.092985 9.693612 8.138385 9.497546 10.228638 6.118333 4.350923 2.493187 2.547529 1.784619 0.000000 3.088298 5.970268 4.387053 4.462456 3.989577 3.505873 2.192062 1.106291 3.365859 2.161863 4.625503 4.490077 5.813973 6.984680 6.200545 8.217693 7.213976 7.572974 8.489613 6.936993 4.961524 4.356086 3.838551 2.428238 2.603952 0.000000 3.271189 5.986419 5.041145 4.361924 3.697621 2.957898 2.197489 1.109702 3.208551 2.151279 4.824727 4.508343 5.862471 7.030863 6.272052 8.281682 7.238185 7.658270 8.570467 7.208172 4.395743 3.906221 2.754634 3.086603 2.430969 1.774836 0.000000 2.606179 7.987205 7.047258 4.008162 6.215104 7.006758 6.806077 5.502941 4.719971 4.321006 6.976654 2.694571 2.182853 3.461179 1.096366 3.891753 4.778851 2.160404 3.422458 9.008605 6.532836 8.070316 6.982879 7.056211 7.662138 5.604328 5.673532 0.000000 6.332124 7.961550 7.933760 5.159501 7.492247 8.930703 9.389393 8.721228 6.552554 7.217275 7.675177 4.702418 3.439018 2.164695 3.891983 1.096519 2.686667 3.430025 2.170069 8.553243 7.310744 9.681796 9.093400 9.389951 10.461332 9.122899 9.184552 4.988263 0.000000 5.985227 5.904148 6.226509 3.985376 5.883078 7.419605 8.082897 7.756849 5.302170 6.302010 5.851605 4.134474 3.498774 2.162768 4.629726 2.586843 1.103857 4.840167 3.997236 6.412995 5.604067 8.002008 7.699813 8.010844 9.167450 8.291880 8.335507 5.614054 2.277872 0.000000 4.723781 4.579074 4.507790 2.634906 4.433458 5.961859 6.476469 6.215651 3.823066 4.818786 4.273291 2.988802 2.906619 2.179336 4.249578 3.291234 1.104457 4.911698 4.525606 5.133327 4.408485 6.560928 6.398100 6.303977 7.576650 6.691825 6.921091 5.022913 3.504108 1.798072 0.000000 4.930439 4.819567 5.335051 2.619634 4.402811 5.885408 6.685548 6.392472 3.877001 4.974458 4.705155 3.082365 2.952365 2.177020 4.279836 3.248739 1.103766 4.911137 4.494561 5.683774 4.002089 6.507999 6.037366 6.786568 7.729683 7.081628 6.863162 5.064420 3.434834 1.798583 1.753500 0.000000 5.058209 9.821053 9.036670 5.906133 8.344406 9.314380 9.224507 7.971548 6.908674 6.725529 8.971933 4.666708 3.462405 3.960991 2.171719 3.436690 5.474948 1.095109 2.184660 10.719593 8.512879 10.343195 9.286247 9.411111 10.118154 8.051954 8.146644 2.483754 4.341591 5.911988 5.988516 5.987349 0.000000 6.518349 9.816250 9.407888 6.346355 8.864432 10.118257 10.314096 9.316966 7.632563 7.887874 9.262077 5.415938 3.946881 3.465198 3.431295 2.177615 4.700576 2.183962 1.095594 10.535473 8.831534 11.026275 10.173179 10.398238 11.321558 9.547826 9.635906 4.331985 2.497912 4.652360 5.418030 5.372352 2.526641 0.000000 7.552438 2.134672 2.713594 5.775397 4.127032 4.627211 5.205498 6.352547 5.243403 6.151165 2.731468 6.932793 7.981413 7.958692 9.275758 9.238694 6.871098 10.381908 10.366968 1.103140 4.397466 4.103501 5.586417 4.570471 5.806663 6.815264 7.215137 9.526964 9.454708 7.377066 5.979492 6.625828 11.359267 11.335466 0.000000 7.075544 2.131640 2.719816 5.011091 4.148515 5.177738 5.803667 6.604071 4.918334 5.998654 2.731390 6.101693 6.901364 6.640080 8.244152 7.816291 5.448644 9.204865 9.015885 1.102769 4.301548 4.983729 6.075538 5.200012 6.640023 7.070350 7.517046 8.665895 7.918207 5.814251 4.526519 5.356036 10.225359 9.920287 1.796823 0.000000 8.076068 2.059719 3.797559 5.838615 4.462729 5.259700 6.221156 7.247074 5.610820 6.782692 3.318334 7.087180 7.958656 7.668879 9.349420 8.867554 6.367788 10.340028 10.124827 1.098860 4.287821 4.775500 6.007446 5.813807 6.901143 7.888120 8.004848 9.760957 8.916379 6.689351 5.644133 5.990356 11.383392 11.033154 1.817400 1.816819 0.000000 0.5236787 0.1907324 0.1473952 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10949 LenP2D= 34507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.65D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1221.58006779008 -1221.54007989971 0.039987890376 -1221.85645193404 -0.316372034339 -1221.80869216246 0.047759771582 -1221.98000025205 -0.171308089593 -1221.99523523377 -0.015234981715 -1221.99661715776 -0.001381923987 -1221.99690226614 -0.000285108384 -1221.99693840977 -0.000036143634 -1221.99718614492 -0.000247735146 -1221.99718497727 0.000001167645 -1221.99718668676 -0.000001709487 -1221.99718684764 -0.000000160882 -1221.99718690134 -0.000000053692 -1221.99718690505 -0.000000003718 -1221.99718690550 -0.000000000445 -1221.99718690548 0.000000000015 -1221.99718690553 -0.000000000047 -1221.99718691 18 1.217866538407e+03 -6.163028242608e+03 2.074605238010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83800975e-01 -1.19116903e-01 1.79952864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 7 6 6 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 1 0.025391483 -0.029611016 -0.015407938 0.000825666 0.002541976 0.019054727 -0.003256061 -0.011537659 -0.069115954 -0.017721389 0.008936366 0.003055011 0.001692860 0.001204882 0.010834444 -0.006571595 -0.003849700 0.005166360 -0.006483401 0.000523447 -0.009235829 -0.008403892 -0.014878872 -0.005047399 0.006163169 0.014381794 0.009946980 -0.005639180 0.004258740 0.002615818 0.004876748 0.006341274 0.063270626 -0.000983892 -0.001274892 -0.000164546 0.001648680 0.002372092 0.003833418 0.001771183 0.005033471 -0.001590252 -0.001337452 -0.006752457 0.002365378 -0.000933578 0.003931269 -0.002333357 -0.013206093 0.008184029 -0.004399171 0.008065607 -0.004640658 0.004944502 0.012541980 0.001230107 0.002064020 -0.003479758 0.005086695 0.003004329 -0.001408748 -0.002985978 -0.014676830 0.000472329 0.000580323 -0.000324256 0.001138822 -0.000055517 -0.000445277 0.001302454 -0.002039917 0.003879370 0.000122100 -0.001335616 0.000978123 -0.000192262 0.000856264 0.002260618 -0.000369796 0.000771540 -0.000756173 -0.001976453 -0.002456700 0.001218542 0.000601250 0.003865028 -0.002832502 0.004903037 0.002349887 -0.001403306 -0.002489586 -0.002214732 -0.002097808 -0.001177306 -0.000522652 -0.000026293 0.003303266 -0.002651975 0.002794882 0.004251949 0.001028714 0.000184125 -0.003313308 0.001476871 -0.004875139 0.001942266 0.005426103 -0.004680555 -0.002071096 0.006427468 -0.002058687 0.069115954 0.011156217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1222.01437992670 -1222.01439076230 -0.000010835599 -1222.01439071041 0.000000051886 -1222.01439078826 -0.000000077846 -1222.01439080522 -0.000000016961 -1222.01439080666 -0.000000001445 -1222.01439080682 -0.000000000152 -1222.01439080682 -0.000000000001 -1222.01439080683 -0.000000000014 -1222.01439081 9 1.216857091192e+03 -6.114459162325e+03 2.050988447211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -88.111671 -18.808664 -18.760811 -14.002984 -10.027321 -9.967593 -9.950566 -9.939431 -9.938035 -9.928675 -9.926284 -9.920707 -9.915765 -9.910855 -9.909054 -9.907757 -9.906048 -9.902982 -9.902121 -9.878332 -7.713090 -5.734644 -5.730549 -5.724898 -1.008041 -0.930372 -0.886196 -0.784249 -0.767301 -0.733440 -0.704244 -0.695833 -0.689137 -0.657561 -0.651784 -0.616422 -0.591381 -0.563965 -0.548051 -0.534626 -0.514501 -0.504213 -0.475426 -0.450683 -0.440975 -0.429953 -0.426579 -0.418609 -0.413286 -0.406713 -0.401489 -0.384407 -0.381767 -0.378372 -0.368782 -0.363510 -0.361598 -0.354638 -0.341542 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74107 1.22729 0.97879 1.00615 1.08395 0.87611 1.79231 1.79687 1.80572 0.21133 0.21063 0.20982 0.62592 0.68422 0.79049 0.36316 0.54045 0.84019 1.13243 0.85924 0.95497 0.89171 1.20624 1.03097 1.17081 0.41973 0.21358 0.38314 1.13253 0.85913 0.97745 0.84826 1.06529 1.24273 1.06851 0.39108 0.43121 0.21379 1.15971 0.83025 0.88070 0.76407 0.92382 1.12569 0.88694 -0.10746 0.27970 0.28444 1.17425 0.81397 0.72115 0.67205 0.86826 0.89592 0.89234 0.02763 0.08847 0.12361 1.17430 0.81421 0.72259 0.65575 0.89035 0.86110 0.90093 0.17910 0.07760 0.16937 1.17428 0.81426 0.72135 0.64314 0.86768 0.87899 0.91414 0.12681 0.11813 0.17590 1.17425 0.81421 0.72276 0.66154 0.84846 0.89662 0.93330 0.04437 0.16713 0.18870 1.17434 0.81398 0.75677 0.34570 0.86559 0.87821 0.84351 -0.13612 -0.07768 0.18922 1.17444 0.81386 0.73643 0.73336 0.83127 0.91722 0.81556 0.01318 0.07621 0.30078 1.17469 0.81382 0.80729 0.27142 0.73171 0.79743 0.88999 0.16453 0.06663 0.05417 1.17453 0.81373 0.75293 0.71903 0.92784 0.78751 0.80874 -0.01591 0.18425 0.25924 1.17433 0.81381 0.74808 0.49050 0.88742 0.91992 0.80253 -0.16046 -0.29931 0.20636 1.17444 0.81385 0.75891 0.42039 0.91843 0.89999 0.74145 -0.05322 -0.19527 0.19353 1.17438 0.81398 0.75201 0.55642 0.92111 0.93306 0.75808 0.04321 0.15499 0.25123 1.17440 0.81403 0.75338 0.54090 0.91151 0.93537 0.76360 0.05256 0.20681 0.25682 1.17419 0.81425 0.72553 0.72755 0.91963 0.88107 0.93334 0.17855 0.18895 0.24935 1.17439 0.81413 0.75257 0.53678 0.92636 0.92483 0.76113 0.06747 0.05286 0.24688 1.17443 0.81413 0.75706 0.52184 0.93845 0.91517 0.74674 0.13839 -0.01340 0.24242 1.17437 0.81434 0.75161 0.67188 0.93997 0.84646 0.84342 0.18709 0.15021 0.12587 0.50865 0.22378 0.51374 0.26502 0.51274 0.26292 0.51052 0.23581 0.51413 0.27698 0.51060 0.25328 0.50982 0.26280 0.51605 0.25468 0.51660 0.25290 0.51342 0.27723 0.50552 0.25187 0.50532 0.24498 0.51590 0.25447 0.51582 0.25485 0.51002 0.25137 0.50958 0.24559 0.51315 0.25260 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 34 35 36 37 S O O N C C 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 H 0.215523 -0.262832 -0.229988 -0.027858 -0.277624 -0.445309 -0.434703 -0.451338 0.346476 -0.412290 0.228330 -0.411887 0.416815 0.327500 -0.358468 -0.409373 -0.792410 -0.257425 -0.235234 -0.505211 0.267564 0.221247 0.224343 0.253673 0.208892 0.236125 0.227382 0.229271 0.230500 0.209348 0.242610 0.249693 0.229627 0.229332 0.238619 0.244829 0.234251 0.00000 -5.82236309e-01 6.73341443e-02 4.05541422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4799 0.1711 1.0308 1.8116 -103.8150 -109.2928 -131.9575 -0.0339 -2.4400 -4.0760 11.2068 5.7289 -16.9357 -0.0339 -2.4400 -4.0760 24.8926 94.6509 58.4637 -23.4073 41.0302 11.7340 -6.1704 28.3572 -0.6793 16.3686 -6130.7515 -2290.0641 -444.5868 -138.5458 -123.6992 -93.8842 49.3588 -178.9815 87.2375 -1309.1661 -1310.5986 -468.5416 -36.0327 4.9640 -27.9952 0 -1222.0143908 3.832E-9 1.719E-5 8.3319829,4.2593253,-12.5913082,-0.0252085,-1.8141132,-3.0304339 C01 [X(C16H17N1O2S1)] -0.5822363 0.0673341 0.4055414 @ -0.000056846 -0.000023913 -0.000009386 0.000003631 -0.000049674 -0.000005782 -0.000005367 -0.000019740 -0.000007464 0.000010039 -0.000036720 -0.000002296 -0.000014491 -0.000033457 0.000014417 0.000018246 0.000005059 -0.000011367 -0.000011481 -0.000003438 -0.000007495 -0.000020332 0.000011421 -0.000002710 -0.000019771 0.000019466 -0.000001279 0.000057017 -0.000017800 -0.000000299 0.000004196 0.000090786 0.000020630 0.000021414 0.000063208 0.000011591 0.000009520 -0.000018955 -0.000004980 -0.000005576 0.000009960 -0.000008465 -0.000004650 0.000011628 0.000005918 0.000011260 -0.000009089 0.000003120 0.000013211 -0.000014505 -0.000032201 -0.000006843 -0.000007925 0.000002856 -0.000000491 0.000009791 -0.000004075 0.000012427 0.000013913 -0.000009716 -0.000001704 0.000001134 0.000001024 -0.000002910 0.000002899 0.000004189 -0.000001355 0.000001477 0.000003275 0.000001684 0.000001755 0.000008704 -0.000000182 -0.000000357 0.000006664 0.000003450 -0.000003803 0.000007262 -0.000008205 0.000002077 0.000007757 0.000000669 -0.000002306 -0.000006531 -0.000002735 -0.000000604 -0.000002353 0.000001375 0.000001416 0.000003903 0.000001520 0.000002034 0.000007596 -0.000005068 0.000002679 0.000011089 0.000000555 -0.000003052 -0.000002086 0.000001194 -0.000008736 -0.000002021 -0.000003904 0.000002926 0.000005347 -0.000001958 -0.000003256 -0.000004626 0.000002459 0.000003699 -0.000000210 270.24169999999987 AuxInfo=1/0/N:17,20,19,18,7,16,15,6,8,14,13,5,10,9,12,11,4,3,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:37SOO1N2CCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s5;s1s8s9;s2s3s5;s1s4;s12;s13;s13;s14;s14;s15;s16s18;s2;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000214681 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:17,20,19,18,7,16,15,6,8,14,13,5,10,9,12,11,4,3,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:37SOO1N2CCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s5;s1s8s9;s2s3s5;s1s4;s12;s13;s13;s14;s14;s15;s16s18;s2;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12396.inp" -scrdir="/scratch/" chk=000214681-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214681 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 32 16 16 14 12 12 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 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 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 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 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| 0.000126 0.000038 0.115327 0.028376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.202367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.5991909081 242 560 242 76 76 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 37 37 37 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 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:17,20,19,18,7,16,15,6,8,14,13,5,10,9,12,11,4,3,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:37SOO1N2CCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s5;s1s8s9;s2s3s5;s1s4;s12;s13;s13;s14;s14;s15;s16s18;s2;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.134492 0.000000 4.961398 2.328342 0.000000 2.672049 4.025655 3.678108 0.000000 4.097813 2.405145 2.493398 2.527137 0.000000 4.619007 3.341166 3.215785 3.821866 1.563412 0.000000 4.224177 4.347428 3.322352 4.268953 2.578571 1.546912 0.000000 2.921458 5.254641 4.037518 3.803174 3.091178 2.562686 1.553313 0.000000 2.627481 3.599437 3.013628 1.397871 1.512345 2.518383 2.879812 2.574579 0.000000 1.799900 4.760267 3.680301 2.367074 2.549737 2.840472 2.504812 1.506213 1.386950 0.000000 4.930684 1.399173 1.251283 3.202414 1.532041 2.532116 3.209219 3.986399 2.514726 3.511118 0.000000 1.876844 5.304085 4.618057 1.325775 3.689071 4.771648 4.908202 4.041558 2.279473 2.546084 4.372707 0.000000 2.904301 6.365490 5.794495 2.515004 5.029793 6.204109 6.375086 5.456316 3.706922 3.983449 5.585429 1.469889 0.000000 4.251535 6.357762 6.119416 3.065010 5.510380 6.880877 7.261733 6.557578 4.441003 5.053140 5.846028 2.544581 1.438974 0.000000 3.131650 7.702914 6.941872 3.751700 6.175599 7.175817 7.152648 6.000606 4.742890 4.657542 6.823009 2.495271 1.426283 2.468648 0.000000 5.337468 7.690984 7.463428 4.472747 6.926263 8.288520 8.639816 7.854368 5.838909 6.359546 7.234528 3.816009 2.449030 1.418623 2.795468 0.000000 4.914855 5.282857 5.435342 2.898452 4.940049 6.448429 7.055110 6.670260 4.240895 5.206504 5.044989 3.054376 2.602432 1.515519 3.886657 2.522968 0.000000 4.519619 8.824666 8.145678 4.973698 7.463380 8.533062 8.550006 7.403912 6.075143 6.059561 8.037879 3.800608 2.474955 2.865917 1.405646 2.438570 4.379887 0.000000 5.466197 8.821001 8.377251 5.267549 7.790756 9.029810 9.219654 8.235414 6.541157 6.798026 8.219380 4.320346 2.851349 2.479978 2.433649 1.410892 3.843151 1.413506 0.000000 7.225396 1.484009 2.732236 5.161330 3.781777 4.602524 5.384783 6.374168 4.845604 5.933017 2.439284 6.363242 7.308607 7.151092 8.660013 8.401361 5.966907 9.704731 9.590804 0.000000 4.697913 2.374419 3.308993 2.726377 1.103732 2.193269 3.512164 3.982384 2.147900 3.332890 2.132714 3.979119 5.167626 5.460469 6.381578 6.838776 4.742188 7.589625 7.789626 3.853874 0.000000 5.691088 3.115032 3.365785 4.685075 2.196728 1.105565 2.194308 3.523077 3.465575 3.905780 2.661931 5.741159 7.146024 7.702301 8.189105 9.117177 7.104248 9.526945 9.945468 4.223267 2.600662 0.000000 4.718711 4.107489 4.254934 4.070270 2.175263 1.107639 2.185039 2.782251 2.865142 3.070701 3.455866 4.928320 6.319000 7.051037 7.204204 8.421310 6.715607 8.549706 9.095848 5.470282 2.407391 1.779492 0.000000 4.497724 4.085836 2.603842 4.423834 2.800482 2.178306 1.105341 2.182935 3.135475 2.887783 2.874649 5.081241 6.507307 7.310907 7.337855 8.684040 7.027830 8.706827 9.313506 4.875969 3.848087 2.551167 3.094157 0.000000 5.076847 5.143410 4.231474 5.329660 3.532959 2.185642 1.105790 2.183674 3.934742 3.444622 4.136313 5.927293 7.391808 8.324150 8.092985 9.693612 8.138385 9.497546 10.228638 6.118332 4.350922 2.493186 2.547529 1.784618 0.000000 3.088298 5.970269 4.387053 4.462457 3.989578 3.505873 2.192062 1.106291 3.365860 2.161864 4.625504 4.490078 5.813974 6.984680 6.200546 8.217694 7.213977 7.572974 8.489613 6.936993 4.961523 4.356087 3.838551 2.428237 2.603952 0.000000 3.271189 5.986419 5.041145 4.361925 3.697621 2.957899 2.197489 1.109703 3.208552 2.151279 4.824727 4.508343 5.862471 7.030864 6.272052 8.281682 7.238186 7.658270 8.570467 7.208172 4.395743 3.906222 2.754635 3.086604 2.430970 1.774837 0.000000 2.606180 7.987205 7.047259 4.008162 6.215104 7.006758 6.806077 5.502942 4.719971 4.321007 6.976655 2.694571 2.182854 3.461180 1.096366 3.891753 4.778851 2.160404 3.422457 9.008605 6.532836 8.070317 6.982879 7.056211 7.662138 5.604329 5.673532 0.000000 6.332124 7.961551 7.933760 5.159501 7.492248 8.930704 9.389393 8.721228 6.552554 7.217275 7.675177 4.702419 3.439018 2.164695 3.891983 1.096519 2.686667 3.430024 2.170069 8.553244 7.310745 9.681796 9.093400 9.389952 10.461332 9.122899 9.184553 4.988262 0.000000 5.985227 5.904149 6.226510 3.985376 5.883079 7.419606 8.082897 7.756850 5.302170 6.302011 5.851606 4.134474 3.498774 2.162768 4.629726 2.586843 1.103857 4.840166 3.997236 6.412995 5.604067 8.002009 7.699814 8.010845 9.167450 8.291881 8.335507 5.614054 2.277872 0.000000 4.723781 4.579074 4.507790 2.634906 4.433458 5.961859 6.476469 6.215651 3.823065 4.818786 4.273292 2.988802 2.906619 2.179336 4.249579 3.291235 1.104457 4.911698 4.525606 5.133327 4.408485 6.560929 6.398100 6.303978 7.576649 6.691825 6.921091 5.022913 3.504109 1.798073 0.000000 4.930439 4.819567 5.335051 2.619634 4.402811 5.885409 6.685547 6.392472 3.877000 4.974459 4.705155 3.082365 2.952365 2.177020 4.279836 3.248739 1.103766 4.911136 4.494561 5.683774 4.002089 6.507999 6.037366 6.786568 7.729682 7.081628 6.863162 5.064420 3.434834 1.798583 1.753499 0.000000 5.058209 9.821053 9.036670 5.906133 8.344406 9.314381 9.224506 7.971549 6.908674 6.725530 8.971934 4.666708 3.462405 3.960991 2.171719 3.436690 5.474948 1.095109 2.184660 10.719593 8.512879 10.343196 9.286248 9.411112 10.118154 8.051955 8.146644 2.483754 4.341591 5.911988 5.988516 5.987349 0.000000 6.518349 9.816250 9.407888 6.346354 8.864432 10.118257 10.314095 9.316967 7.632562 7.887874 9.262077 5.415938 3.946881 3.465198 3.431295 2.177615 4.700576 2.183962 1.095594 10.535473 8.831534 11.026276 10.173179 10.398239 11.321557 9.547826 9.635906 4.331984 2.497912 4.652360 5.418030 5.372352 2.526641 0.000000 7.552438 2.134673 2.713594 5.775397 4.127032 4.627211 5.205498 6.352547 5.243403 6.151165 2.731468 6.932793 7.981413 7.958692 9.275759 9.238694 6.871099 10.381908 10.366968 1.103139 4.397466 4.103501 5.586417 4.570472 5.806662 6.815264 7.215137 9.526965 9.454708 7.377067 5.979492 6.625828 11.359268 11.335467 0.000000 7.075544 2.131640 2.719816 5.011090 4.148515 5.177738 5.803667 6.604071 4.918333 5.998654 2.731390 6.101693 6.901363 6.640080 8.244152 7.816291 5.448644 9.204864 9.015885 1.102769 4.301548 4.983729 6.075537 5.200012 6.640022 7.070350 7.517046 8.665895 7.918207 5.814252 4.526519 5.356035 10.225359 9.920287 1.796824 0.000000 8.076068 2.059719 3.797558 5.838615 4.462729 5.259699 6.221155 7.247074 5.610819 6.782691 3.318334 7.087180 7.958655 7.668878 9.349420 8.867554 6.367788 10.340028 10.124826 1.098860 4.287821 4.775500 6.007445 5.813807 6.901142 7.888120 8.004848 9.760957 8.916380 6.689351 5.644133 5.990356 11.383392 11.033153 1.817400 1.816819 0.000000 C16H17NO2S 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 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:17,20,19,18,7,16,15,6,8,14,13,5,10,9,12,11,4,3,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:37SOO1N2CCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s5;s1s8s9;s2s3s5;s1s4;s12;s13;s13;s14;s14;s15;s16s18;s2;s5;s6;s6;s7;s7;s8;s8;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5236787 0.1907324 0.1473952 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= 12561 NPrTT= 63305 LenC2= 10949 LenP2D= 34507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.65D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1221.60016578591 -1221.47562290270 0.124542883204 -1221.84059642684 -0.364973524137 -1221.77679492492 0.063801501916 -1221.96438218906 -0.187587264139 -1222.01100280988 -0.046620620819 -1222.01375204701 -0.002749237128 -1222.01419211590 -0.000440068885 -1222.01429278846 -0.000100672559 -1222.01429642281 -0.000003634351 -1222.01433606590 -0.000039643094 -1222.01433592751 0.000000138391 -1222.01433647488 -0.000000547365 -1222.01433665685 -0.000000181971 -1222.01433673273 -0.000000075879 -1222.01433673507 -0.000000002349 -1222.01433673519 -0.000000000117 -1222.01433673527 -0.000000000074 -1222.01433673526 0.000000000007 -1222.01433674 19 1.216857410404e+03 -6.114459632180e+03 2.050988694132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468260. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.59D+02 1.87D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.00D+02 3.87D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 8.67D-01 8.31D-02. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.55D-04 1.40D-03. 80 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 5.79D-08 2.22D-05. 10 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 5.81D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.85D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 537 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.275 -18.579 221.245 -10.199 -12.135 115.172 516.905 -32.565 452.925 -30.046 -55.927 220.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3155.200S 2017-11-25T02:44:15.000+01:00 -88.11167 -18.80866 -18.76081 -14.00299 -10.02732 -9.96759 -9.95056 -9.93943 -9.93803 -9.92867 -9.92628 -9.92070 -9.91576 -9.91085 -9.90905 -9.90775 -9.90604 -9.90298 -9.90211 -9.87833 -7.71309 -5.73464 -5.73055 -5.72489 -1.00804 -0.93037 -0.88620 -0.78425 -0.76730 -0.73344 -0.70424 -0.69583 -0.68913 -0.65756 -0.65178 -0.61642 -0.59138 -0.56396 -0.54805 -0.53462 -0.51450 -0.50421 -0.47542 -0.45068 -0.44097 -0.42995 -0.42657 -0.41861 -0.41328 -0.40671 -0.40149 -0.38440 -0.38176 -0.37837 -0.36878 -0.36351 -0.36160 -0.35464 -0.34154 -0.33892 -0.33552 -0.32929 -0.31386 -0.30750 -0.30526 -0.30214 -0.30000 -0.29469 -0.28697 -0.25839 -0.24856 -0.24280 -0.22495 -0.22070 -0.21904 -0.19152 -0.08026 -0.04769 -0.03488 -0.01621 -0.00856 0.02052 0.04218 0.04762 0.08924 0.09244 0.10369 0.10595 0.10671 0.11524 0.11777 0.12752 0.13221 0.13511 0.14338 0.14953 0.15744 0.16177 0.16361 0.16591 0.16950 0.17248 0.18013 0.18445 0.18731 0.18940 0.20476 0.20884 0.21547 0.22285 0.22533 0.22969 0.24028 0.24286 0.25210 0.25814 0.26516 0.27067 0.27150 0.27825 0.28371 0.28972 0.29708 0.30198 0.30713 0.32190 0.32433 0.32902 0.34075 0.35071 0.35296 0.35733 0.36552 0.36784 0.37207 0.37516 0.37835 0.39031 0.40001 0.40200 0.40432 0.41422 0.41963 0.42495 0.42987 0.43559 0.44120 0.45298 0.45943 0.47416 0.48203 0.48550 0.49458 0.50495 0.52145 0.52762 0.53429 0.54781 0.55818 0.56453 0.57898 0.59239 0.59566 0.61875 0.62121 0.62782 0.63633 0.66230 0.66636 0.69534 0.70403 0.71763 0.73135 0.73815 0.76257 0.79542 0.81821 0.84074 0.84503 0.86426 0.86894 0.89119 0.90657 0.91584 0.93791 0.95460 0.97163 0.98142 0.98765 1.00127 1.01055 1.02176 1.02590 1.04010 1.04540 1.06294 1.08651 1.09886 1.10631 1.11814 1.13692 1.14630 1.15678 1.17467 1.18520 1.19934 1.21322 1.22619 1.24292 1.30449 1.31644 1.38032 1.43045 1.45527 1.46390 1.55657 1.69039 1.75609 5.10397 5.14630 5.29955 7.51848 22.32135 22.39508 22.49877 22.50316 22.52598 22.56853 22.57631 22.62070 22.62711 22.64705 22.65743 22.67484 22.69841 22.70984 22.72725 22.78494 31.58643 41.50379 41.56173 191.79289 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 34 35 36 37 S O O N C C 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 H 0.215442 -0.262850 -0.230035 -0.027847 -0.277411 -0.445452 -0.434612 -0.451323 0.346441 -0.412341 0.228371 -0.411742 0.416855 0.327521 -0.358450 -0.409367 -0.792431 -0.257447 -0.235237 -0.505226 0.267529 0.221247 0.224343 0.253637 0.208876 0.236129 0.227377 0.229220 0.230494 0.209341 0.242602 0.249691 0.229634 0.229327 0.238619 0.244821 0.234250 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 18 19 20 S O O N C C C C C C C C C C C C C C C C 0.215442 -0.262850 -0.230035 -0.027847 -0.009882 0.000137 0.027901 0.012184 0.346441 -0.412341 0.228371 -0.411742 0.416855 0.327521 -0.129230 -0.178874 -0.090796 -0.027813 -0.005910 0.212464 0.00000 5.61375343e-01 2.36183829e-02 -4.38406204e-01 2.97275074e+02 -1.85786332e+01 2.21244888e+02 -1.01994236e+01 -1.21350514e+01 1.15172299e+02 -10.4232 -3.9451 -0.0021 -0.0016 -0.0014 4.0926 11.1686 18.5681 36.9258 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 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|A|A|A|A|A|A|A|A|A|A|A|A 10.1264 18.3500 36.7388 68.1102 78.6494 92.8277 111.2343 138.1563 147.5349 192.7158 194.8298 199.8627 228.3033 246.9661 257.3693 292.0555 310.0761 330.2300 337.0396 359.3577 423.1607 440.8146 453.0284 465.9608 495.8504 533.1860 584.5136 598.9416 631.0799 642.2598 651.0059 689.2917 715.7436 725.3766 727.7781 771.8010 777.9582 822.0992 841.3278 869.0010 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