Gaussian 09 GINC-KIMIK2027 CBGUSER 000202383 EM64L-G09RevD.01 7-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 242.16539999999986 0 1 AuxInfo=1/0/N:9,7,8,16,17,5,6,10,11,19,18,14,12,15,13,4,1,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,12.3,13.3,14.3,15.3/rA:40OOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s2;s12s13;s3s13;s12;s15s16;s2;s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8206.inp" -scrdir="/scratch/" chk=000202383.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 000202383 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 16 16 16 14 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 1 1 1 1 15.9949146 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 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 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 1 1 1 1 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 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 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 11 12 13 18 15 19 5 6 10 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 30 31 32 33 14 16 14 15 34 17 17 35 40 19 36 37 38 39 1.4638 1.372 1.381 1.4583 1.394 1.4522 1.5009 1.5004 1.4967 1.5376 1.1115 1.1115 1.5381 1.112 1.111 1.5337 1.1048 1.1087 1.5336 1.1088 1.1048 1.1056 1.1062 1.5364 1.1115 1.1115 1.1022 1.1017 1.4014 1.4127 1.3987 1.4108 1.0844 1.3996 1.3915 1.0872 1.0896 1.5267 1.1039 1.1052 1.1041 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 13 15 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 4 11 11 30 1 1 1 10 10 32 1 1 14 2 2 14 12 12 13 3 3 13 12 12 17 15 15 16 2 2 2 19 19 36 3 3 3 18 18 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 18 19 6 10 10 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 14 16 16 14 15 15 13 34 34 13 17 17 17 35 35 16 40 40 19 36 37 36 37 37 18 38 39 38 39 39 118.2498 114.0478 112.3887 111.2363 110.8706 111.1229 109.7226 112.6888 107.853 109.8819 109.5923 107.0144 109.6826 107.7628 112.7329 109.3957 109.9086 107.2651 111.0341 109.6713 109.348 110.5957 109.5894 106.4907 111.1714 109.2768 109.6271 109.5683 110.589 106.4891 109.8885 110.1697 110.2004 110.1584 110.2087 106.1561 106.3642 114.3316 111.5965 109.8826 109.0885 105.5358 102.1506 109.2257 108.8391 112.4918 113.0725 110.6359 124.8539 112.7707 122.375 116.5304 122.3368 121.1083 117.1807 123.2305 119.5887 122.0209 117.242 120.717 119.4981 119.219 121.2823 119.1126 119.5628 121.3245 110.5781 102.1086 107.0443 113.6086 112.1176 110.745 109.7172 102.3167 108.1661 113.2703 112.2351 110.5705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 12 12 12 11 11 18 18 13 13 13 19 19 15 15 15 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 1 1 16 16 1 1 14 14 2 2 15 15 2 2 14 14 3 3 13 13 12 12 35 35 2 2 2 36 36 36 37 37 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 11 11 11 12 12 13 13 18 18 18 15 15 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 32 33 14 16 14 15 19 36 37 13 17 18 38 39 7 20 21 7 20 21 8 22 23 8 22 23 11 30 31 11 30 31 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 1 32 33 1 32 33 1 32 33 13 34 13 34 17 35 17 35 12 34 12 34 3 17 3 17 16 40 16 40 15 40 15 40 3 38 39 3 38 39 3 38 39 -178.8331 -59.5243 61.3635 -0.2199 179.9907 -167.7395 14.0453 -42.4034 -163.6057 79.9911 21.6937 -159.9242 -49.5961 -170.1144 73.1325 59.9069 -62.8761 179.2284 -175.9033 61.3137 -56.5817 -59.7459 -178.7548 63.0731 176.2071 57.1982 -60.9739 94.5702 -26.8817 -146.5609 -141.1753 97.3727 -22.3064 -57.4702 -179.9983 63.5769 66.9586 -55.5695 -171.9943 -175.7188 61.7531 -54.6717 57.2701 -63.7916 179.8514 175.2682 54.2065 -62.1505 -67.2053 171.733 55.376 55.2373 176.7914 -66.3996 177.2285 -61.2174 55.5916 -65.6676 55.8865 172.6954 -55.1807 -176.7416 66.4513 65.7098 -55.8511 -172.6582 -177.205 61.2341 -55.573 -175.7301 67.2877 -58.9387 -51.4786 -168.4608 65.3128 63.7696 -53.2125 -179.439 -179.7662 0.1165 0.0039 179.8866 -179.5168 0.1895 0.6878 -179.6059 -179.0168 1.096 -0.7781 179.3347 -2.6595 179.0137 179.2056 0.8789 -178.5703 1.3314 -0.1659 179.7358 -0.5925 179.5076 179.7075 -0.1924 61.4777 175.1055 -58.8079 175.5959 -70.7763 55.3103 -57.8985 55.7293 -178.1841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 9988 LenP2D= 31602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.43D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00411 0.00505 0.00535 0.00726 0.00772 0.00881 0.00890 0.01402 0.01865 0.01960 0.01992 0.02017 0.02043 0.02071 0.02085 0.02097 0.02125 0.02144 0.02153 0.02838 0.03940 0.04259 0.04431 0.04724 0.04806 0.04876 0.04993 0.05364 0.05410 0.05532 0.05575 0.05684 0.05807 0.05854 0.06183 0.06541 0.06624 0.07908 0.07943 0.07986 0.08393 0.08795 0.09016 0.09072 0.09182 0.10238 0.10982 0.11397 0.11764 0.11968 0.12356 0.12542 0.12650 0.13436 0.15336 0.15831 0.16000 0.16023 0.16056 0.18850 0.19490 0.19910 0.21216 0.22306 0.22770 0.23006 0.23970 0.24634 0.24916 0.25672 0.27443 0.27858 0.28410 0.28577 0.28829 0.29202 0.29698 0.31875 0.32018 0.32411 0.32442 0.32463 0.32467 0.32569 0.32731 0.32750 0.32916 0.33019 0.33078 0.33120 0.33143 0.33159 0.33208 0.33251 0.33395 0.33423 0.33695 0.33982 0.34876 0.35191 0.35742 0.36142 0.36615 0.37876 0.39770 0.42407 0.43190 0.43785 0.45905 0.46031 0.46331 0.49753 0.52498 RFO step: Lambda=-1.95722910D-07. 1 2 3 0.00126469 0.00000115 0.00000000 0.00000074 0.00000024 0.00000024 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 R40 R41 R42 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.78238 2.65540 2.67661 2.79517 2.68525 2.79064 2.80721 2.80578 2.79966 2.91356 2.12220 2.08962 2.91522 2.08993 2.12214 2.92134 2.09222 2.09219 2.92153 2.09231 2.09219 2.09089 2.09773 2.90105 2.10851 2.08823 2.09328 2.09651 2.67159 2.68237 2.66680 2.68040 2.06510 2.66630 2.65734 2.06594 2.06794 2.89589 2.08239 2.09279 2.08226 2.09381 2.05160 1.97308 1.96032 1.94649 1.96883 1.98614 1.93928 1.93217 1.90054 1.90432 1.91890 1.86729 1.93308 1.89074 1.94441 1.92041 1.90106 1.87322 1.93094 1.90937 1.89869 1.93121 1.91283 1.87981 1.93451 1.89509 1.90952 1.91098 1.93207 1.88051 1.92263 1.92931 1.90781 1.92860 1.90816 1.86632 1.92134 1.96869 1.90761 1.90381 1.89422 1.86613 1.86196 1.92799 1.91546 1.92231 1.93979 1.89648 2.16526 2.01811 2.09980 2.04234 2.13341 2.10743 2.08188 2.14262 2.05865 2.13623 2.06404 2.08291 2.09058 2.07618 2.11640 2.10356 2.06781 2.11179 1.92285 1.84076 1.90627 1.95006 1.92439 1.91752 1.91956 1.84431 1.91043 1.94673 1.92389 1.91723 -3.12519 -1.03597 1.05476 -0.00036 -3.13545 -2.89554 0.24771 -0.78691 -2.89394 1.32929 0.29313 -2.84971 -0.83039 -2.93377 1.28576 1.03257 -1.08636 -3.13457 -2.99001 1.17424 -0.87397 -1.03163 -3.13932 1.08729 3.00008 0.89238 -1.16419 1.49252 -0.63833 -2.71171 -2.55055 1.60179 -0.47160 -0.98247 -3.11438 1.11962 1.15268 -0.97922 -3.02840 -3.08771 1.06357 -0.98561 0.98670 -1.11303 3.12211 3.07670 0.97698 -1.07107 -1.15757 3.02589 0.97784 0.93680 3.07324 -1.16019 3.05585 -1.09089 0.95886 -1.15684 0.97960 3.02935 -0.94138 -3.07824 1.15540 1.14886 -0.98800 -3.03754 -3.06360 1.08272 -0.96682 -3.05187 1.13843 -0.96431 -0.88304 -2.97592 1.20453 1.14420 -0.94868 -3.05142 -3.14043 -0.00898 -0.00563 3.12582 -3.13255 0.00129 0.01528 -3.13406 3.13071 -0.00122 -0.01251 3.13874 0.01790 -3.12244 -3.12198 0.02087 3.13173 -0.00238 -0.01107 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-0.00008 0.00005 -0.00034 0.00001 0.00023 0.00022 0.00015 -0.00010 0.00001 -0.00009 -0.00007 -0.00007 -0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00006 -0.00009 -0.00003 0.00000 0.00006 0.00001 -0.00009 0.00005 0.00007 0.00004 -0.00007 0.00005 0.00002 0.00003 0.00001 -0.00004 0.00005 -0.00006 -0.00038 -0.00020 0.00055 -0.00032 -0.00023 -0.00034 0.00000 -0.00013 -0.00013 0.00013 -0.00004 0.00018 -0.00001 -0.00020 -0.00018 0.00003 0.00017 0.00020 0.00000 0.00003 -0.00003 0.00006 -0.00005 -0.00001 0.00010 -0.00009 0.00002 -0.00006 0.00004 -0.00001 -0.00008 0.00006 0.00001 -0.00004 0.00005 0.00000 0.00005 -0.00006 -0.00012 0.00016 -0.00015 0.00011 0.00002 -0.00010 -0.00022 0.00008 0.00011 0.00010 -0.00006 0.00014 -0.00008 0.00017 -0.00020 0.00003 0.00004 -0.00012 0.00008 0.00015 -0.00010 -0.00005 0.00006 -0.00017 0.00011 0.00000 -0.00004 0.00003 -0.00012 0.00003 0.00007 -0.00004 0.00001 0.00004 0.00014 -0.00006 -0.00003 0.00007 -0.00011 -0.00001 -0.00083 -0.00078 -0.00086 0.00013 0.00022 0.00188 0.00213 -0.00173 -0.00164 -0.00174 -0.00157 -0.00165 0.00187 0.00175 0.00180 0.00027 0.00019 0.00013 -0.00067 -0.00075 -0.00081 -0.00013 -0.00003 -0.00005 0.00077 0.00086 0.00085 0.00054 0.00034 0.00032 -0.00042 -0.00062 -0.00064 -0.00032 -0.00041 -0.00040 -0.00040 -0.00049 -0.00048 -0.00013 -0.00022 -0.00021 0.00012 0.00019 0.00025 -0.00012 -0.00005 0.00001 0.00025 0.00031 0.00037 0.00002 -0.00004 0.00000 0.00010 0.00004 0.00008 0.00010 0.00003 0.00007 0.00005 0.00006 0.00005 -0.00004 -0.00003 -0.00004 -0.00007 -0.00006 -0.00007 -0.00052 -0.00045 -0.00071 -0.00045 -0.00038 -0.00064 -0.00031 -0.00025 -0.00050 0.00000 0.00021 -0.00010 0.00011 -0.00009 -0.00018 0.00000 -0.00009 0.00040 0.00021 0.00016 -0.00004 -0.00045 -0.00038 -0.00020 -0.00012 0.00009 0.00014 0.00002 0.00007 0.00004 -0.00001 0.00013 0.00008 -0.00037 -0.00031 -0.00035 -0.00042 -0.00036 -0.00040 -0.00039 -0.00033 -0.00037 2.78246 2.65526 2.67654 2.79522 2.68491 2.79065 2.80744 2.80601 2.79981 2.91346 2.12221 2.08953 2.91516 2.08986 2.12210 2.92132 2.09223 2.09220 2.92149 2.09232 2.09220 2.09089 2.09776 2.90106 2.10856 2.08814 2.09325 2.09651 2.67165 2.68237 2.66671 2.68045 2.06517 2.66633 2.65727 2.06599 2.06796 2.89592 2.08239 2.09275 2.08231 2.09375 2.05123 1.97288 1.96087 1.94618 1.96859 1.98580 1.93928 1.93203 1.90041 1.90445 1.91885 1.86747 1.93307 1.89054 1.94422 1.92044 1.90123 1.87342 1.93093 1.90940 1.89865 1.93127 1.91278 1.87980 1.93461 1.89500 1.90954 1.91093 1.93211 1.88049 1.92255 1.92937 1.90783 1.92856 1.90821 1.86632 1.92139 1.96863 1.90749 1.90397 1.89407 1.86624 1.86198 1.92788 1.91525 1.92239 1.93990 1.89658 2.16519 2.01825 2.09972 2.04251 2.13321 2.10746 2.08191 2.14250 2.05873 2.13638 2.06394 2.08286 2.09064 2.07601 2.11651 2.10356 2.06778 2.11182 1.92274 1.84079 1.90634 1.95002 1.92441 1.91756 1.91971 1.84425 1.91040 1.94680 1.92378 1.91723 -3.12602 -1.03675 1.05391 -0.00024 -3.13523 -2.89366 0.24983 -0.78864 -2.89558 1.32755 0.29156 -2.85136 -0.82852 -2.93202 1.28757 1.03284 -1.08617 -3.13444 -2.99068 1.17349 -0.87478 -1.03176 -3.13936 1.08724 3.00084 0.89325 -1.16334 1.49306 -0.63799 -2.71139 -2.55096 1.60117 -0.47223 -0.98280 -3.11479 1.11922 1.15229 -0.97971 -3.02888 -3.08784 1.06335 -0.98582 0.98682 -1.11284 3.12236 3.07658 0.97692 -1.07107 -1.15733 3.02620 0.97821 0.93682 3.07320 -1.16019 3.05595 -1.09086 0.95894 -1.15674 0.97963 3.02942 -0.94133 -3.07819 1.15545 1.14882 -0.98804 -3.03759 -3.06368 1.08266 -0.96689 -3.05239 1.13798 -0.96501 -0.88349 -2.97630 1.20389 1.14389 -0.94893 -3.05192 -3.14043 -0.00878 -0.00573 3.12592 -3.13264 0.00111 0.01528 -3.13415 3.13111 -0.00102 -0.01235 3.13870 0.01744 -3.12281 -3.12218 0.02075 3.13183 -0.00224 -0.01105 3.13807 -0.00677 3.12710 -3.14034 -0.00647 1.10615 -3.13658 -1.00191 -3.13699 -1.09653 1.03814 -0.99922 1.04123 -3.10727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000020 0.006571 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.391366e-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 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 11 12 13 18 15 19 5 6 10 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 30 31 32 33 14 16 14 15 34 17 17 35 40 19 36 37 38 39 1.4724 1.4052 1.4164 1.4791 1.421 1.4767 1.4855 1.4848 1.4815 1.5418 1.123 1.1058 1.5427 1.1059 1.123 1.5459 1.1072 1.1071 1.546 1.1072 1.1071 1.1065 1.1101 1.5352 1.1158 1.105 1.1077 1.1094 1.4137 1.4194 1.4112 1.4184 1.0928 1.4109 1.4062 1.0932 1.0943 1.5324 1.102 1.1075 1.1019 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 13 15 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 4 11 11 30 1 1 1 10 10 32 1 1 14 2 2 14 12 12 13 3 3 13 12 12 17 15 15 16 2 2 2 19 19 36 3 3 3 18 18 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 18 19 6 10 10 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 14 16 16 14 15 15 13 34 34 13 17 17 17 35 35 16 40 40 19 36 37 36 37 37 18 38 39 38 39 39 117.5481 113.0494 112.3179 111.5259 112.8055 113.7972 111.1127 110.705 108.8926 109.1093 109.9448 106.988 110.7575 108.3316 111.4063 110.0312 108.9229 107.3275 110.6346 109.3988 108.7867 110.6504 109.5969 107.7051 110.8392 108.5806 109.4073 109.4911 110.6994 107.745 110.1586 110.5416 109.3096 110.5007 109.3296 106.9323 110.0845 112.7976 109.2978 109.0801 108.5308 106.9214 106.6826 110.4656 109.748 110.1403 111.1417 108.6601 124.0601 115.6291 120.3097 117.0176 122.2355 120.7468 119.2827 122.7629 117.9519 122.3972 118.2608 119.342 119.7814 118.9562 121.2608 120.5249 118.477 120.9967 110.1715 105.4675 109.221 111.7302 110.2597 109.8659 109.983 105.6712 109.4594 111.5393 110.2307 109.8494 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 12 11 11 18 18 13 13 13 19 19 15 15 15 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 1 1 16 16 1 1 14 14 2 2 15 15 2 2 14 14 3 3 13 13 12 12 35 35 2 2 2 36 36 36 37 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 11 11 11 12 12 13 13 18 18 18 15 15 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 10 32 33 14 16 14 15 19 36 37 13 17 18 38 39 7 20 21 7 20 21 8 22 23 8 22 23 11 30 31 11 30 31 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 1 32 33 1 32 33 1 32 33 13 34 13 34 17 35 17 35 12 34 12 34 3 17 3 17 16 40 16 40 15 40 15 40 3 38 39 3 38 39 3 38 -179.06 -59.3568 60.4334 -0.0209 -179.6482 -165.9022 14.1925 -45.0864 -165.8106 76.1628 16.7952 -163.2763 -47.578 -168.0925 73.6688 59.162 -62.2441 -179.5979 -171.315 67.2789 -50.0749 -59.1079 -179.8699 62.2974 171.8917 51.1297 -66.7031 85.5153 -36.5736 -155.3695 -146.1356 91.7755 -27.0204 -56.2916 -178.4406 64.1497 66.0439 -56.1051 -173.5148 -176.9127 60.9383 -56.4714 56.5335 -63.7717 178.8837 176.2818 55.9766 -61.368 -66.3239 173.3708 56.0263 53.6746 176.0839 -66.4742 175.0873 -62.5035 54.9385 -66.2822 56.1271 173.569 -53.937 -176.3703 66.1998 65.8249 -56.6085 -174.0384 -175.5315 62.0351 -55.3948 -174.8594 65.2273 -55.2507 -50.5944 -170.5077 69.0143 65.558 -54.3553 -174.8333 -179.9335 -0.5148 -0.3227 179.096 -179.4822 0.074 0.8755 -179.5684 179.3765 -0.0702 -0.7167 179.8367 1.0253 -178.9024 -178.8765 1.1957 179.435 -0.1362 -0.6342 179.7945 -0.3901 179.1703 -179.9357 -0.3754 63.3987 -179.6954 -57.3851 -179.7119 -62.8061 59.5043 -57.2286 59.6772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 242.16539999999986 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6.788129 7.303774 7.761131 3.734590 2.460923 0.000000 3.754170 1.416403 2.488131 6.668872 7.114374 7.955391 8.126075 8.892108 9.266131 5.791881 4.291621 2.437592 0.000000 2.489656 2.411164 3.773241 5.267104 5.763919 6.554449 6.827419 7.524956 7.918000 4.388205 2.881052 1.413743 1.411210 0.000000 4.230214 2.482198 1.420971 7.599920 8.077743 8.840344 9.221324 9.915010 10.328341 6.531162 5.137506 2.827928 1.418405 2.459689 0.000000 2.390573 4.235887 3.727528 6.114387 6.694142 7.224045 8.058039 8.515630 8.995499 4.793328 3.738175 1.419447 2.820364 2.457436 2.446148 0.000000 3.690054 3.755624 2.430743 7.350638 7.882672 8.508885 9.178119 9.736470 10.195132 6.101038 4.904257 2.444395 2.442127 2.831438 1.410944 1.406203 0.000000 6.139104 1.479142 2.464932 8.733685 9.026971 10.057624 9.830697 10.811483 11.073814 8.039964 6.509140 4.840504 2.415490 3.701862 2.774844 5.032043 4.176960 0.000000 6.406339 2.469715 1.476746 9.408257 9.856727 10.660373 10.793068 11.552144 11.953645 8.533466 7.042350 5.021557 2.772182 4.171409 2.407002 4.835502 3.699217 1.532441 0.000000 4.770705 8.432546 9.975102 2.155819 1.123020 2.748062 2.184479 3.354773 2.827644 2.810031 3.814302 5.958184 7.764439 6.415421 8.599189 6.998001 8.250101 9.755571 10.522210 0.000000 4.001562 6.845516 8.640529 2.119728 1.105778 3.405351 2.182425 3.930668 3.499564 2.640352 2.871012 4.910183 6.338254 5.052557 7.317612 6.109578 7.205980 8.154998 9.046832 1.791526 0.000000 4.786824 8.546008 10.074831 2.111994 3.400957 1.105944 3.933636 2.184430 3.503097 2.657118 3.802800 6.015029 7.862271 6.492325 8.694108 7.065994 8.334690 10.005709 10.487540 3.745681 4.218402 0.000000 5.204032 9.341557 10.774737 2.163958 2.758898 1.122989 3.366452 2.182786 2.831865 2.832267 4.294306 6.557571 8.582923 7.172821 9.358513 7.537238 8.884900 10.765168 11.318874 2.573969 3.757574 1.795553 0.000000 6.450218 8.935421 11.009847 3.446794 2.176427 3.931487 1.107155 3.503197 2.196095 4.636371 5.195545 7.388770 8.642760 7.399740 9.727210 8.621020 9.703861 10.234611 11.273223 2.483162 2.519036 4.974844 4.172386 0.000000 5.823202 7.900024 10.184544 2.770188 2.168482 3.357685 1.107137 2.824716 2.182584 4.087496 4.396776 6.663059 7.722685 6.487867 8.919884 8.013129 9.034225 9.270807 10.297738 3.093469 2.480639 4.170316 4.058114 1.788044 0.000000 6.178693 8.879216 10.979149 2.757837 3.342901 2.166615 2.819292 1.107201 2.181354 4.086412 4.815172 7.205384 8.555759 7.245321 9.662253 8.488135 9.621015 10.346886 11.121798 4.041503 4.161486 2.476514 3.090428 3.843000 2.657744 0.000000 6.984387 10.341187 12.208085 3.443092 3.927383 2.177297 3.503821 1.107137 2.196792 4.648806 5.783587 8.192714 9.854884 8.484158 10.838164 9.349391 10.600359 11.812696 12.499789 4.164890 4.973621 2.524169 2.480632 4.358171 3.846165 1.788537 0.000000 7.607752 10.292033 12.471578 3.938367 3.503754 3.506705 2.194182 2.193747 1.106453 5.400319 6.241602 8.674112 10.021232 8.712318 11.151905 9.952613 11.108332 11.698243 12.649734 3.843823 4.347357 4.349456 3.845343 2.561139 2.504395 2.505263 2.558305 0.000000 6.957431 10.352106 12.204855 3.376363 2.829513 2.831892 2.181054 2.181397 1.110069 4.637759 5.774891 8.172937 9.854453 8.482583 10.828578 9.315380 10.574184 11.752141 12.588919 2.660132 3.838645 3.844122 2.663372 2.495931 3.094358 3.094022 2.499923 1.780989 0.000000 2.570466 7.104487 8.136891 2.172755 2.620907 3.050432 4.131332 4.423587 4.717013 1.115774 2.172914 3.926481 6.134170 4.777777 6.722844 4.781053 6.136489 8.407436 8.868658 2.532803 2.706645 3.392477 3.004694 4.744722 4.605444 4.875503 5.182693 5.799618 4.749285 0.000000 2.682493 7.074462 8.180659 2.120867 3.380526 2.528016 4.604937 3.997951 4.851344 1.105041 2.157813 4.002631 6.143325 4.781330 6.774713 4.912277 6.241593 8.458760 8.794523 3.633950 3.709148 2.253639 2.825883 5.501375 4.848324 4.239006 4.618043 5.865723 5.089588 1.784322 0.000000 2.129656 4.840659 6.498856 2.772580 3.747980 3.864468 4.734682 4.826593 5.487731 2.180560 1.107718 2.758460 4.178604 2.831562 5.152738 4.085353 5.104521 6.292665 6.819254 4.523480 3.516546 3.715972 4.631626 5.587252 4.456355 4.551107 5.721719 6.307775 6.102716 3.092106 2.460114 0.000000 2.121922 4.845204 6.510585 2.709049 2.936869 4.158864 4.091965 5.066097 5.223271 2.194571 1.109426 2.755763 4.183795 2.837641 5.158411 4.075573 5.101787 6.201350 6.939176 3.617563 2.251767 4.461667 4.715257 4.661425 3.967547 5.003032 6.089642 6.081474 5.708696 2.586756 3.091298 1.801185 0.000000 2.802876 2.583930 4.637641 4.720020 5.169731 6.033312 6.062232 6.833302 7.180233 4.121958 2.598003 2.205682 2.152084 1.092805 3.433134 3.464764 3.923503 4.025357 4.773854 5.959299 4.462395 6.034869 6.762081 6.647714 5.604686 6.461859 7.828597 7.896149 7.837889 4.670016 4.622913 2.355876 2.362832 0.000000 2.575303 5.328555 4.612597 6.214963 6.820438 7.199160 8.270352 8.594006 9.102203 4.788682 4.044087 2.170853 3.913418 3.439036 3.443709 1.093246 2.183606 6.099730 5.818866 6.966406 6.341435 7.020726 7.362592 8.834427 8.359893 8.688793 9.354020 10.115663 9.305950 4.603192 4.787416 4.527456 4.511628 4.363211 0.000000 6.957086 2.066772 3.434191 9.259307 9.546655 10.558333 10.211915 11.189872 11.446988 8.697047 7.163349 5.720505 3.305775 4.471623 3.815312 6.033787 5.225140 1.101953 2.193876 10.351473 8.689611 10.499769 11.338776 10.612626 9.553403 10.634775 12.189329 11.987842 12.196571 9.151369 9.120570 6.830404 6.821991 4.587439 7.114133 0.000000 6.331703 2.119641 2.702555 8.936141 9.065112 10.326471 9.888204 11.089248 11.215069 8.239434 6.735545 5.055113 2.809281 4.010520 3.035479 5.182045 4.322971 1.107457 2.179489 9.725268 8.114954 10.378105 10.969063 10.183236 9.386835 10.696341 12.124617 11.850742 11.836583 8.483324 8.761783 6.685151 6.294730 4.359571 6.207605 1.808361 0.000000 7.433031 3.436895 2.067364 10.475848 10.877225 11.744633 11.805957 12.632280 12.999482 9.594131 8.105567 6.035956 3.818526 5.228011 3.307159 5.731483 4.487270 2.191440 1.101885 11.525298 10.034165 11.584360 12.390570 12.244844 11.305997 12.200626 13.588636 13.686029 13.629201 9.888558 9.867706 7.911804 7.964778 5.828961 6.660932 2.576484 2.537569 0.000000 6.467464 2.708557 2.120994 9.380994 9.976375 10.542576 10.882232 11.417205 11.946730 8.523464 7.055494 5.135465 3.013958 4.288148 2.781643 5.013162 3.976630 2.179526 1.107997 10.691279 9.253216 10.265746 11.251543 11.454146 10.344811 10.926597 12.316617 12.625898 12.625468 8.967097 8.670182 6.680599 7.085488 4.832991 5.978702 2.539203 3.099185 1.808566 0.000000 4.570897 4.635966 2.621582 8.287277 8.821363 9.397274 10.162740 10.680802 11.154676 6.974641 5.877964 3.444301 3.426055 3.925555 2.158856 2.181712 1.094308 4.798573 4.046153 9.111438 8.160931 9.194448 9.702954 10.673023 10.067009 10.607909 11.512450 12.095031 11.481058 6.921192 7.047355 6.115787 6.113543 5.017336 2.537092 5.849338 4.882727 4.630348 4.350828 0.000000 1.0023251 0.1167900 0.1086834 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 9980 LenP2D= 31497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.46D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.151143967830 -863.239234405958 -0.088090438128 -863.422684906444 -0.183450500486 -863.425032391417 -0.002347484973 -863.440654742464 -0.015622351048 -863.441711969814 -0.001057227349 -863.441765176852 -0.000053207038 -863.441771978458 -0.000006801606 -863.441781682946 -0.000009704488 -863.441781414761 0.000000268185 -863.441782109571 -0.000000694809 -863.441782258633 -0.000000149063 -863.441782269779 -0.000000011146 -863.441782270287 -0.000000000507 -863.441782270316 -0.000000000029 -863.441782270358 -0.000000000042 -863.441782270 16 8.597992741533e+02 -4.791790349741e+03 1.679696562980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93466895e-01 5.92437101e-01 1.27289326e-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 38 39 40 8 8 8 7 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 1 1 1 1 -0.012395715 -0.004176842 -0.000866213 -0.004156952 0.013420315 0.007346759 0.010160176 -0.007074716 -0.006097488 -0.008655594 -0.018087271 -0.006071407 0.007525717 0.009243788 0.007452343 0.005743477 0.009663587 0.006681854 0.001504453 0.004919092 -0.004968366 -0.002535882 -0.001809485 0.006573326 -0.004856818 0.003780740 0.000014719 0.000084949 0.014538539 0.007944276 0.000401090 -0.018574949 -0.003928106 0.004637760 -0.007753137 -0.002476298 -0.003070657 -0.009333172 0.000255322 -0.001328470 -0.006090203 -0.001229371 -0.003812312 -0.002513846 -0.003192455 0.001913803 -0.001876496 -0.000563127 -0.000200941 -0.002400894 -0.001485407 0.001483989 0.012232868 0.002961617 0.012771773 0.000613822 -0.001086629 -0.002261937 -0.005253927 -0.000535928 -0.002011289 -0.001800663 0.000952027 -0.000543194 0.000530912 -0.003434556 -0.001682975 -0.003244265 -0.004294437 -0.000528528 -0.000314203 -0.002265119 0.000720385 -0.001811109 0.000527010 0.001467922 -0.000832877 -0.001516240 -0.001415813 -0.001701293 0.000658773 -0.000606965 0.000851314 0.000249924 0.000254398 -0.002470447 -0.001247992 -0.001024834 0.002735901 -0.001845186 -0.000889765 0.005697406 -0.000275995 -0.003966886 0.002958719 0.002268473 -0.003577169 0.004807110 -0.001097848 -0.002565239 0.004375455 0.001160738 -0.002935654 -0.002839018 -0.000505319 0.007756707 -0.000909670 -0.002964586 0.006173163 -0.000345516 -0.000733732 -0.000601098 0.007208276 0.004965495 0.000107042 0.004652669 0.003070389 0.002917883 -0.001016513 -0.000401239 0.018574949 0.005237304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.452205948616 -863.452264064976 -0.000058116359 -863.452262987693 0.000001077283 -863.452264573154 -0.000001585461 -863.452264606541 -0.000000033388 -863.452264618355 -0.000000011814 -863.452264618969 -0.000000000613 -863.452264619020 -0.000000000051 -863.452264619046 -0.000000000026 -863.452264619 9 8.592142604585e+02 -4.769476307714e+03 1.668833228337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 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 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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 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13232 0.85937 0.94251 0.91042 0.96839 1.16033 1.30370 0.17921 0.35814 0.45771 1.13237 0.85931 0.94819 0.91179 1.05705 1.06525 1.29401 0.26238 0.28644 0.45463 1.13238 0.85931 0.94829 0.91236 1.03919 1.11958 1.25649 0.26868 0.30951 0.41723 1.15937 0.83093 0.82707 0.75453 0.93420 1.06425 1.01687 0.10124 0.23882 0.15606 1.17435 0.81421 0.73204 0.62818 0.91960 0.88656 0.81824 0.15144 0.13564 0.10593 1.17436 0.81422 0.73282 0.62561 0.83242 0.88731 0.90156 0.09074 0.14249 0.17057 1.17429 0.81424 0.72416 0.62217 0.86851 0.88021 0.91062 0.07698 0.14568 0.17316 1.17429 0.81423 0.72432 0.62072 0.89553 0.88093 0.88205 0.12710 0.12031 0.14517 1.17431 0.81429 0.72417 0.61364 0.87899 0.90236 0.87173 0.14311 0.17760 0.09927 1.17432 0.81414 0.73142 0.64819 0.82297 0.86063 0.95480 0.03260 0.11961 0.21860 1.17443 0.81408 0.74906 0.61936 0.79078 0.83157 0.95664 0.04074 0.11334 0.20595 1.17444 0.81404 0.77393 0.30093 0.77488 0.93292 0.82867 -0.07040 -0.08176 0.18089 1.17437 0.81393 0.76545 0.29765 0.94284 0.76590 0.84590 -0.08363 -0.00560 0.21055 1.17424 0.81409 0.73872 0.57634 0.90952 0.91643 0.83711 0.11138 0.15195 0.28185 1.17433 0.81404 0.76272 0.29039 0.75348 0.93708 0.87826 0.01370 -0.03265 0.21469 1.17432 0.81415 0.74605 0.55052 0.90241 0.92328 0.80833 0.05185 0.16427 0.24859 1.17435 0.81410 0.74929 0.55366 0.93327 0.90357 0.78983 0.06226 0.10998 0.24321 1.17439 0.81418 0.74756 0.61078 0.70761 0.92827 0.95812 0.05247 0.13180 0.18868 1.17439 0.81418 0.74690 0.61167 0.94080 0.75068 0.90426 0.16028 0.05680 0.15717 0.51024 0.31267 0.51884 0.27443 0.51758 0.26936 0.51068 0.32067 0.51378 0.29419 0.51211 0.28296 0.51206 0.28406 0.51378 0.29393 0.51554 0.26989 0.51295 0.29737 0.51101 0.28324 0.51464 0.26553 0.51348 0.26646 0.51592 0.27516 0.51088 0.21636 0.51183 0.23679 0.51285 0.26214 0.51096 0.25965 0.51289 0.26109 0.51087 0.26216 0.51138 0.24023 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 38 39 40 O O O N 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 H H H H -0.272098 -0.271424 -0.263007 -0.083336 -0.366187 -0.372091 -0.390031 -0.384656 -0.399460 -0.377275 -0.295951 0.371448 0.272634 -0.511620 0.193957 -0.383771 -0.333525 -0.313860 -0.317127 0.177095 0.206731 0.213053 0.168647 0.192035 0.204930 0.203883 0.192289 0.214568 0.189675 0.205749 0.219833 0.220060 0.208921 0.272755 0.251375 0.225011 0.229392 0.226017 0.226968 0.248389 0.00000 -1.59120412e-01 7.18941624e-01 8.91035786e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4044 1.8274 0.2265 1.8852 -92.4629 -110.5644 -114.5835 11.6030 3.8815 -0.6400 13.4074 -4.6941 -8.7133 11.6030 3.8815 -0.6400 95.1518 -10.8241 -2.1550 42.5361 66.6108 21.0995 10.3585 -0.9909 -6.4094 9.2327 -10505.4927 -1160.6185 -400.8273 479.9815 130.8893 15.6138 -11.0382 -4.9217 -38.6918 -1899.3969 -1926.8998 -267.9026 9.6983 -23.4432 18.2274 0 -863.4522646 7.641E-9 4.069E-5 9.9680592,-3.4899685,-6.4780907,8.6265202,2.885764,-0.4758352 C01 [X(C15H21N1O3)] -0.1591204 0.7189416 0.0891036 @ 0.000038794 -0.000063412 -0.000005595 -0.000025670 -0.000036116 0.000045803 -0.000094455 -0.000035047 0.000040202 0.000064833 0.000077278 0.000080331 -0.000035347 0.000079810 -0.000104401 -0.000111595 -0.000047728 0.000077631 0.000023633 -0.000018096 -0.000016185 0.000018380 -0.000015640 -0.000016845 -0.000013559 0.000024875 0.000007039 0.000109768 -0.000126512 -0.000016253 -0.000047424 0.000065729 0.000043364 -0.000076802 -0.000041529 -0.000005606 -0.000109189 0.000057596 -0.000005440 0.000127726 0.000004766 -0.000016481 0.000123279 -0.000028643 -0.000015960 0.000057788 0.000062543 0.000002968 -0.000039630 0.000022105 0.000003574 -0.000005281 0.000022598 -0.000044381 0.000015321 -0.000019717 -0.000007132 -0.000009292 -0.000029968 0.000008236 -0.000022866 -0.000007857 0.000032364 0.000011893 0.000033314 -0.000025492 0.000014290 0.000011164 -0.000024016 0.000000451 -0.000002389 -0.000000078 0.000004179 -0.000003845 0.000006178 0.000010059 0.000004725 -0.000004613 -0.000003811 0.000002229 -0.000002872 0.000008692 -0.000006039 0.000005131 0.000001668 -0.000007985 -0.000008509 -0.000029886 0.000009226 -0.000009169 -0.000012579 0.000040782 -0.000010647 0.000010647 -0.000010600 -0.000008564 0.000020369 -0.000004812 -0.000008654 -0.000032161 0.000017724 0.000004867 -0.000020340 -0.000018751 0.000003930 0.000010445 0.000000617 0.000003924 0.000001805 -0.000016470 0.000017464 0.000010741 0.000005142 -0.000007796 -0.000002757 0.000006109 -0.000019861 0.000007880 -0.000007179 0.000001547 242.16539999999986 AuxInfo=1/0/N:9,7,8,16,17,5,6,10,11,19,18,14,12,15,13,4,1,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,12.3,13.3,14.3,15.3/rA:40OOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s2;s12s13;s3s13;s12;s15s16;s2;s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000202383 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:9,7,8,16,17,5,6,10,11,19,18,14,12,15,13,4,1,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,12.3,13.3,14.3,15.3/rA:40OOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s2;s12s13;s3s13;s12;s15s16;s2;s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31747.inp" -scrdir="/scratch/" chk=000202383-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 000202383 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 16 16 16 14 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 1 1 1 1 15.9949146 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 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 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 1 1 1 1 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 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| 0.000363 0.000077 0.078356 0.027318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.302995e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.9765682238 232 540 232 71 71 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 40 40 40 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 0 0 0 242.16539999999986 AuxInfo=1/0/N:9,7,8,16,17,5,6,10,11,19,18,14,12,15,13,4,1,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,12.3,13.3,14.3,15.3/rA:40OOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s2;s12s13;s3s13;s12;s15s16;s2;s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900488 0.000000 5.649200 2.935331 0.000000 3.730754 7.301144 8.991099 0.000000 4.414674 7.662039 9.439044 1.485510 0.000000 4.851397 8.604433 10.237531 1.484756 2.455569 0.000000 5.792321 8.462375 10.537272 2.496764 1.541789 2.936894 0.000000 6.140182 9.347781 11.278465 2.491564 2.929555 1.542671 2.535197 0.000000 6.631978 9.657156 11.679291 2.943010 2.539063 2.543001 1.545907 1.546004 0.000000 2.412958 6.654878 7.948349 1.481516 2.471378 2.484861 3.828333 3.834499 4.370154 0.000000 1.472370 5.119806 6.538381 2.472590 3.213230 3.738706 4.457198 4.858832 5.319707 1.535170 0.000000 1.405177 3.710202 4.248300 4.917999 5.506663 6.115063 6.788128 7.303773 7.761130 3.734590 2.460922 0.000000 3.754170 1.416403 2.488131 6.668872 7.114373 7.955390 8.126074 8.892108 9.266131 5.791881 4.291620 2.437591 0.000000 2.489656 2.411164 3.773241 5.267105 5.763919 6.554449 6.827419 7.524957 7.918000 4.388206 2.881052 1.413742 1.411209 0.000000 4.230214 2.482198 1.420970 7.599921 8.077743 8.840344 9.221323 9.915010 10.328341 6.531162 5.137506 2.827929 1.418405 2.459689 0.000000 2.390572 4.235887 3.727529 6.114387 6.694141 7.224044 8.058038 8.515630 8.995499 4.793327 3.738174 1.419447 2.820364 2.457435 2.446149 0.000000 3.690055 3.755624 2.430742 7.350638 7.882672 8.508885 9.178119 9.736470 10.195132 6.101039 4.904257 2.444395 2.442126 2.831438 1.410944 1.406204 0.000000 6.139103 1.479141 2.464932 8.733685 9.026970 10.057623 9.830697 10.811483 11.073814 8.039964 6.509140 4.840504 2.415490 3.701862 2.774844 5.032043 4.176960 0.000000 6.406339 2.469714 1.476746 9.408257 9.856727 10.660372 10.793067 11.552144 11.953645 8.533466 7.042349 5.021557 2.772182 4.171409 2.407001 4.835502 3.699217 1.532441 0.000000 4.770705 8.432546 9.975102 2.155820 1.123021 2.748062 2.184479 3.354773 2.827644 2.810031 3.814303 5.958183 7.764439 6.415422 8.599189 6.998001 8.250101 9.755571 10.522210 0.000000 4.001562 6.845516 8.640530 2.119728 1.105778 3.405350 2.182425 3.930668 3.499565 2.640352 2.871013 4.910182 6.338254 5.052558 7.317612 6.109578 7.205980 8.154998 9.046832 1.791526 0.000000 4.786824 8.546009 10.074831 2.111994 3.400957 1.105944 3.933636 2.184430 3.503097 2.657118 3.802800 6.015029 7.862271 6.492325 8.694108 7.065993 8.334690 10.005708 10.487540 3.745681 4.218402 0.000000 5.204032 9.341557 10.774737 2.163957 2.758898 1.122988 3.366451 2.182786 2.831864 2.832267 4.294306 6.557571 8.582923 7.172821 9.358513 7.537238 8.884900 10.765167 11.318874 2.573969 3.757574 1.795553 0.000000 6.450218 8.935421 11.009847 3.446794 2.176427 3.931487 1.107155 3.503197 2.196096 4.636371 5.195545 7.388770 8.642759 7.399740 9.727210 8.621020 9.703861 10.234610 11.273222 2.483162 2.519036 4.974843 4.172385 0.000000 5.823202 7.900024 10.184544 2.770188 2.168482 3.357685 1.107137 2.824716 2.182585 4.087497 4.396776 6.663059 7.722685 6.487867 8.919885 8.013129 9.034225 9.270806 10.297738 3.093470 2.480640 4.170315 4.058114 1.788044 0.000000 6.178693 8.879217 10.979150 2.757836 3.342901 2.166616 2.819291 1.107201 2.181354 4.086412 4.815173 7.205384 8.555759 7.245322 9.662254 8.488135 9.621016 10.346886 11.121798 4.041504 4.161486 2.476514 3.090427 3.843000 2.657744 0.000000 6.984387 10.341188 12.208085 3.443092 3.927384 2.177298 3.503821 1.107138 2.196791 4.648807 5.783587 8.192714 9.854884 8.484159 10.838165 9.349391 10.600360 11.812696 12.499789 4.164890 4.973621 2.524169 2.480632 4.358171 3.846165 1.788537 0.000000 7.607752 10.292033 12.471577 3.938367 3.503754 3.506705 2.194182 2.193747 1.106453 5.400319 6.241602 8.674111 10.021231 8.712318 11.151905 9.952613 11.108332 11.698242 12.649733 3.843823 4.347357 4.349455 3.845343 2.561139 2.504394 2.505263 2.558305 0.000000 6.957430 10.352106 12.204855 3.376363 2.829514 2.831892 2.181053 2.181397 1.110069 4.637759 5.774891 8.172936 9.854452 8.482583 10.828578 9.315379 10.574184 11.752140 12.588918 2.660132 3.838645 3.844121 2.663372 2.495931 3.094358 3.094021 2.499922 1.780989 0.000000 2.570466 7.104487 8.136891 2.172756 2.620907 3.050431 4.131332 4.423587 4.717013 1.115773 2.172914 3.926481 6.134170 4.777778 6.722844 4.781052 6.136490 8.407435 8.868658 2.532803 2.706645 3.392477 3.004693 4.744722 4.605445 4.875503 5.182693 5.799618 4.749285 0.000000 2.682493 7.074462 8.180659 2.120867 3.380526 2.528016 4.604936 3.997951 4.851344 1.105041 2.157813 4.002630 6.143324 4.781330 6.774713 4.912276 6.241593 8.458759 8.794523 3.633950 3.709148 2.253639 2.825883 5.501375 4.848324 4.239006 4.618043 5.865722 5.089587 1.784322 0.000000 2.129656 4.840659 6.498856 2.772580 3.747980 3.864468 4.734682 4.826593 5.487731 2.180560 1.107719 2.758460 4.178604 2.831562 5.152738 4.085353 5.104521 6.292665 6.819254 4.523480 3.516546 3.715972 4.631626 5.587252 4.456355 4.551107 5.721719 6.307774 6.102715 3.092107 2.460114 0.000000 2.121922 4.845204 6.510585 2.709049 2.936869 4.158864 4.091965 5.066097 5.223271 2.194572 1.109426 2.755762 4.183795 2.837641 5.158411 4.075573 5.101787 6.201349 6.939175 3.617564 2.251767 4.461667 4.715257 4.661425 3.967547 5.003032 6.089642 6.081474 5.708695 2.586757 3.091298 1.801185 0.000000 2.802876 2.583930 4.637641 4.720021 5.169731 6.033312 6.062232 6.833303 7.180233 4.121959 2.598003 2.205681 2.152084 1.092806 3.433134 3.464764 3.923503 4.025356 4.773853 5.959299 4.462396 6.034869 6.762081 6.647714 5.604686 6.461860 7.828597 7.896149 7.837889 4.670016 4.622914 2.355876 2.362832 0.000000 2.575302 5.328556 4.612597 6.214963 6.820438 7.199159 8.270351 8.594006 9.102203 4.788681 4.044087 2.170853 3.913418 3.439036 3.443709 1.093246 2.183607 6.099729 5.818866 6.966405 6.341435 7.020726 7.362591 8.834427 8.359893 8.688793 9.354020 10.115663 9.305950 4.603191 4.787415 4.527456 4.511628 4.363210 0.000000 6.957086 2.066772 3.434191 9.259307 9.546655 10.558333 10.211915 11.189872 11.446988 8.697048 7.163349 5.720505 3.305775 4.471623 3.815312 6.033788 5.225140 1.101953 2.193876 10.351473 8.689611 10.499769 11.338776 10.612626 9.553404 10.634776 12.189330 11.987842 12.196571 9.151369 9.120570 6.830404 6.821991 4.587439 7.114133 0.000000 6.331703 2.119641 2.702555 8.936141 9.065112 10.326471 9.888204 11.089248 11.215069 8.239434 6.735545 5.055113 2.809282 4.010520 3.035479 5.182046 4.322971 1.107457 2.179489 9.725268 8.114954 10.378105 10.969063 10.183236 9.386835 10.696341 12.124618 11.850742 11.836583 8.483324 8.761784 6.685151 6.294730 4.359570 6.207605 1.808361 0.000000 7.433031 3.436895 2.067365 10.475848 10.877225 11.744633 11.805957 12.632280 12.999483 9.594132 8.105567 6.035956 3.818526 5.228011 3.307159 5.731484 4.487270 2.191440 1.101886 11.525298 10.034165 11.584360 12.390570 12.244844 11.305997 12.200627 13.588637 13.686029 13.629200 9.888558 9.867706 7.911804 7.964778 5.828960 6.660932 2.576484 2.537569 0.000000 6.467464 2.708556 2.120995 9.380993 9.976374 10.542575 10.882231 11.417205 11.946729 8.523464 7.055494 5.135465 3.013957 4.288147 2.781643 5.013163 3.976630 2.179525 1.107997 10.691279 9.253216 10.265746 11.251542 11.454145 10.344810 10.926597 12.316617 12.625897 12.625467 8.967096 8.670181 6.680599 7.085487 4.832990 5.978702 2.539203 3.099184 1.808566 0.000000 4.570897 4.635966 2.621581 8.287277 8.821362 9.397274 10.162740 10.680802 11.154676 6.974641 5.877964 3.444301 3.426055 3.925555 2.158856 2.181712 1.094308 4.798573 4.046153 9.111437 8.160931 9.194448 9.702953 10.673023 10.067009 10.607909 11.512450 12.095030 11.481058 6.921192 7.047355 6.115786 6.113543 5.017336 2.537092 5.849338 4.882727 4.630348 4.350828 0.000000 C15H21NO3 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 0 0 0 242.16539999999986 AuxInfo=1/0/N:9,7,8,16,17,5,6,10,11,19,18,14,12,15,13,4,1,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,12.3,13.3,14.3,15.3/rA:40OOONCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s2;s12s13;s3s13;s12;s15s16;s2;s3s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0023252 0.1167900 0.1086834 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= 12246 NPrTT= 61887 LenC2= 9980 LenP2D= 31497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.46D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.173467000413 -863.254935091995 -0.081468091582 -863.433061522045 -0.178126430049 -863.436426477282 -0.003364955237 -863.451017577640 -0.014591100358 -863.452123797143 -0.001106219503 -863.452183537952 -0.000059740809 -863.452190520085 -0.000006982133 -863.452243769536 -0.000053249451 -863.452243633520 0.000000136015 -863.452244100638 -0.000000467118 -863.452244248392 -0.000000147754 -863.452244266500 -0.000000018108 -863.452244267012 -0.000000000512 -863.452244267070 -0.000000000058 -863.452244267064 0.000000000005 -863.452244267 16 8.592144052339e+02 -4.769476364303e+03 1.668833146578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606277. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.31D+02 1.05D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.44D+02 3.34D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.80D-01 7.15D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.53D-04 1.85D-03. 67 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.76D-08 1.37D-05. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 5.08D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.05D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.767 10.561 173.709 -1.749 4.130 120.542 370.550 21.094 329.989 -4.493 21.591 197.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2691.100S Tue Nov 7 21:03:07 2017 -18.79379 -18.78991 -18.78166 -13.98636 -9.96407 -9.96303 -9.96188 -9.95683 -9.95351 -9.94413 -9.91827 -9.91487 -9.91484 -9.90308 -9.90058 -9.89576 -9.88937 -9.88858 -9.88808 -0.98425 -0.95795 -0.95016 -0.83894 -0.77481 -0.72295 -0.70713 -0.68127 -0.67683 -0.67237 -0.63655 -0.59992 -0.58627 -0.55855 -0.55279 -0.52914 -0.51350 -0.49197 -0.48539 -0.46655 -0.45705 -0.44555 -0.43089 -0.42570 -0.40551 -0.40108 -0.39728 -0.39474 -0.38632 -0.38388 -0.37625 -0.36812 -0.36067 -0.35143 -0.34488 -0.34169 -0.33473 -0.32778 -0.32486 -0.31330 -0.29955 -0.29247 -0.28568 -0.28090 -0.27757 -0.26987 -0.26718 -0.25987 -0.23455 -0.20117 -0.16818 -0.16205 -0.02952 -0.01036 0.02106 0.05328 0.07731 0.08283 0.08649 0.09512 0.10021 0.10094 0.10283 0.10722 0.11557 0.12151 0.12722 0.13325 0.13650 0.14432 0.15084 0.15374 0.15454 0.16109 0.16558 0.17102 0.17258 0.17900 0.18442 0.18896 0.19289 0.19684 0.20284 0.20471 0.20561 0.21179 0.21940 0.22243 0.22886 0.23723 0.24359 0.24717 0.25101 0.25463 0.26433 0.27354 0.28111 0.29229 0.29720 0.29967 0.30451 0.30704 0.31469 0.31822 0.31957 0.32896 0.33919 0.34651 0.35143 0.35899 0.36259 0.37084 0.38111 0.38308 0.39062 0.39302 0.40135 0.41123 0.41833 0.42522 0.42711 0.43152 0.43898 0.44357 0.44576 0.45648 0.47108 0.47516 0.49184 0.49314 0.50830 0.51564 0.52806 0.53585 0.54353 0.57104 0.60519 0.61925 0.63516 0.65114 0.66344 0.68824 0.72758 0.76238 0.77504 0.81221 0.83594 0.83824 0.84318 0.84698 0.86738 0.87480 0.88867 0.89526 0.90463 0.90781 0.93590 0.94285 0.95045 0.95829 0.97338 0.98730 1.00478 1.01429 1.02323 1.05044 1.05617 1.08219 1.08676 1.09100 1.10022 1.10689 1.12028 1.13243 1.13515 1.13882 1.15706 1.16707 1.18810 1.19864 1.20587 1.22182 1.23213 1.23826 1.26875 1.33786 1.36649 1.40463 1.45250 1.46968 1.57321 1.73786 1.76998 1.85290 22.27902 22.47428 22.48019 22.53350 22.54054 22.56677 22.58396 22.59612 22.60200 22.63652 22.65332 22.67208 22.67573 22.71635 22.78574 31.54644 41.54364 41.55635 41.59352 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 38 39 40 O O O N 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 H H H H -0.272076 -0.271431 -0.263023 -0.083302 -0.366334 -0.371893 -0.389978 -0.384814 -0.399296 -0.377297 -0.295946 0.371440 0.272625 -0.511641 0.194026 -0.383747 -0.333545 -0.313833 -0.317156 0.177127 0.206745 0.213030 0.168580 0.192038 0.204907 0.203897 0.192286 0.214537 0.189623 0.205752 0.219830 0.220059 0.208922 0.272756 0.251355 0.225005 0.229381 0.226023 0.226969 0.248402 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 O O O N C C C C C C C C C C C C C C C -0.272076 -0.271431 -0.263023 -0.083302 0.017538 0.009717 0.006966 0.011369 0.004864 0.048284 0.133035 0.371440 0.272625 -0.238885 0.194026 -0.132392 -0.085144 0.140553 0.135835 0.00000 -1.54992897e-01 7.24451338e-01 3.47667864e-02 2.48767224e+02 1.05605150e+01 1.73709494e+02 -1.74909632e+00 4.13043614e+00 1.20542215e+02 -9.4864 0.0004 0.0005 0.0009 5.2673 11.5889 25.3299 28.1260 40.2152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1048 27.6828 39.5743 69.6760 102.0536 107.0504 133.2915 156.5277 187.7050 210.0218 226.9158 242.8208 291.7959 308.9726 330.1901 368.2348 372.7084 395.8816 419.1966 449.9613 451.7157 454.5582 479.1940 500.1343 530.5456 567.4083 604.6197 623.8187 703.2336 712.5371 733.0289 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