Gaussian 09 GINC-KIMIK2019 CBGUSER 000223922 EM64L-G09RevD.01 3-Dec-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 262.19809999999984 0 1 AuxInfo=1/0/N:16,21,14,15,19,20,11,12,17,18,6,7,8,5,9,13,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,20.1/rA:40OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3s6;s3;s8;s1s2;s9;s9;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19732.inp" -scrdir="/scratch/" chk=000223922.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 000223922 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 14 12 12 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 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 4 10 10 5 7 8 5 6 22 23 24 7 25 26 27 28 9 29 30 11 12 13 14 31 15 32 17 18 16 33 16 34 35 19 36 20 37 21 38 21 39 40 1.4694 1.3778 1.2113 1.4995 1.5045 1.5017 1.5429 1.5349 1.1069 1.1096 1.1109 1.5427 1.1053 1.1021 1.1117 1.1042 1.5103 1.1136 1.1155 1.4026 1.4034 1.4823 1.3982 1.0874 1.3964 1.0909 1.4045 1.4028 1.3979 1.0883 1.3993 1.0886 1.0876 1.3963 1.0936 1.3968 1.0932 1.3995 1.0892 1.3994 1.0889 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 1 1 1 5 5 6 3 3 3 4 4 23 4 4 4 7 7 25 3 3 3 6 6 27 3 3 3 9 9 29 8 8 11 1 1 2 9 9 14 9 9 15 10 10 17 11 11 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 7 8 8 5 6 22 6 22 22 4 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 9 29 30 29 30 30 11 12 12 2 13 13 14 31 31 15 32 32 17 18 18 16 33 33 16 34 34 15 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 118.031 105.157 111.7576 111.2753 104.0109 108.8983 108.2477 106.7035 114.47 113.9563 108.1571 112.4371 107.1336 111.478 110.5787 106.979 105.2219 110.3576 111.7498 111.4999 111.9573 106.1553 108.2978 106.3866 112.2212 110.7845 112.1934 106.8134 110.4915 112.4104 107.7209 110.91 108.4525 106.6532 119.8591 120.4607 119.6671 121.2452 110.5889 128.1658 120.0189 120.2576 119.7235 120.0759 119.4217 120.4987 118.1277 121.5102 120.3616 120.2255 119.8198 119.9547 120.1973 119.8595 119.9432 119.8145 120.1206 120.0649 119.6532 119.5804 120.7663 119.6483 119.5968 120.7549 120.0126 119.9131 120.0742 120.0372 119.9384 120.0244 120.2868 119.8461 119.867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 4 4 4 25 25 25 26 26 26 3 3 29 29 30 30 8 8 12 12 8 8 11 11 1 1 2 2 9 9 31 31 9 9 32 32 10 10 18 18 10 10 17 17 11 11 33 33 12 12 34 34 13 13 36 36 13 13 37 37 17 17 38 38 18 18 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 10 10 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 6 22 2 13 4 23 24 4 23 24 6 27 28 6 27 28 9 29 30 9 29 30 3 23 24 3 23 24 3 23 24 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 11 12 11 12 11 12 14 31 14 31 15 32 15 32 17 18 17 18 16 33 16 33 16 34 16 34 19 36 19 36 20 37 20 37 15 35 15 35 14 35 14 35 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 -154.219 92.2943 -32.0921 -0.4923 179.4252 -23.2104 -146.7362 96.0116 97.6453 -25.8805 -143.1327 25.9959 -93.1356 150.3885 -95.176 145.6925 29.2165 67.9157 -56.5734 -173.7803 -174.8571 60.6538 -56.5531 -103.1881 20.9151 139.7919 11.8618 135.9649 -105.1582 138.8986 -96.9983 21.8786 115.7505 -4.6535 -122.5295 4.0407 -116.3633 125.7607 -123.3006 116.2954 -1.5806 -18.6191 97.6978 -143.0281 101.0291 -142.654 -23.3799 -140.2041 -23.8872 95.3869 -133.2028 48.1175 -7.86 173.4603 108.9411 -69.7386 -178.4194 1.5277 0.2709 -179.782 178.6035 -2.0937 -0.0788 179.224 175.225 -5.0398 -4.8647 174.8705 -0.2284 179.8402 179.8242 -0.1072 -0.1569 179.8701 -179.4521 0.5749 179.89 -0.0075 0.1516 -179.7459 -179.8397 0.0618 -0.1103 179.7912 -0.0075 -179.9608 179.9238 -0.0295 0.2004 -179.8463 -179.8266 0.1267 -0.0915 179.987 179.8047 -0.1168 0.009 179.9284 -179.8913 0.0282 -0.009 -179.9526 179.9124 -0.0313 0.0506 179.9943 -179.8687 0.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 240 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= 13530 NPrTT= 69133 LenC2= 11832 LenP2D= 37481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00220 0.00462 0.00537 0.00730 0.00999 0.01491 0.01725 0.01983 0.01985 0.02050 0.02069 0.02082 0.02089 0.02096 0.02100 0.02104 0.02107 0.02108 0.02110 0.02113 0.02115 0.02119 0.02123 0.02129 0.02146 0.02312 0.03587 0.04425 0.04825 0.04903 0.05148 0.05707 0.05950 0.05974 0.06001 0.06442 0.06452 0.06965 0.07335 0.08484 0.08526 0.09372 0.09881 0.10274 0.13206 0.13401 0.15205 0.15930 0.15954 0.15975 0.15999 0.16000 0.16000 0.16000 0.16003 0.16004 0.16015 0.19027 0.19861 0.21957 0.21994 0.22006 0.22008 0.22271 0.23361 0.23530 0.23910 0.24431 0.25096 0.25190 0.26103 0.26331 0.27459 0.29129 0.30928 0.31657 0.31968 0.32034 0.32204 0.32440 0.32664 0.32924 0.32956 0.33140 0.33251 0.33586 0.33906 0.34403 0.34451 0.34526 0.34709 0.34790 0.34909 0.34944 0.34981 0.35028 0.35103 0.35118 0.37004 0.41483 0.41631 0.41692 0.41784 0.45058 0.45199 0.45448 0.45633 0.45743 0.45832 0.46164 0.47384 0.50569 0.90827 RFO step: Lambda=-4.79275318D-08. 1 2 3 0.00162237 0.00000116 0.00000000 0.00000111 0.00000092 0.00000092 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 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 2.83829 2.64400 2.37603 2.81591 2.82103 2.82136 2.93167 2.94091 2.08449 2.08042 2.09303 2.96763 2.08468 2.08389 2.09192 2.08428 2.88331 2.10676 2.09453 2.67784 2.68001 2.82108 2.67226 2.07517 2.66873 2.07019 2.68190 2.68267 2.67167 2.07146 2.67482 2.07162 2.07109 2.66413 2.06940 2.66619 2.06708 2.67521 2.06982 2.67484 2.07013 2.07085 2.03272 1.80018 1.99171 1.98414 1.86023 1.93902 1.86999 1.82759 1.99467 1.97043 1.86378 1.95020 1.89594 1.96735 1.89208 1.89263 1.81871 1.91335 1.94313 1.95301 1.96044 1.87576 1.86504 1.89465 1.93309 1.91283 1.97271 1.88437 1.96371 1.97441 1.85373 1.90030 1.90004 1.86750 2.09925 2.10991 2.07352 2.14485 1.95400 2.18433 2.10782 2.08418 2.09117 2.10439 2.06479 2.11393 2.05886 2.13118 2.09314 2.09546 2.09316 2.09454 2.09927 2.09126 2.09266 2.08586 2.09816 2.09916 2.09509 2.06933 2.11877 2.09112 2.08147 2.11054 2.09455 2.09335 2.09529 2.09756 2.09198 2.09364 2.09490 2.09419 2.09409 -2.85265 1.44939 -0.71028 -0.02207 3.11861 -0.65704 -2.81572 1.38026 1.50386 -0.65482 -2.74202 0.62385 -1.43782 2.77939 -1.54204 2.67947 0.61350 1.22521 -0.93740 -2.98083 -2.99972 1.12086 -0.92257 -1.62207 0.52597 2.62125 0.43406 2.58210 -1.60580 2.59902 -1.53613 0.55916 1.95501 -0.13792 -2.21109 -0.04658 -2.13951 2.07051 -2.22695 1.96330 -0.10986 -0.35364 1.69611 -2.48446 1.71232 -2.52112 -0.41850 -2.45917 -0.40943 1.69319 -2.52445 0.65141 -0.32130 2.85456 1.70885 -1.39848 -3.09737 0.03957 0.01066 -3.13558 3.10104 -0.05393 -0.00678 3.12144 3.07987 -0.06585 -0.06265 3.07481 -0.00738 3.14028 3.13887 0.00335 -0.00038 3.14149 -3.12821 0.01366 -3.14133 0.00086 0.00430 -3.13669 -3.13935 -0.00832 -0.00197 3.12907 0.00007 -3.13711 3.13558 -0.00159 0.00378 3.14095 -3.13809 -0.00092 -0.00290 3.13978 3.13808 -0.00243 -0.00176 3.13656 -3.13262 0.00570 -0.00084 -3.13982 3.13967 0.00069 0.00317 -3.14102 -3.13514 0.00384 0.00002 -0.00006 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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0.00031 0.00006 -0.00016 -0.00010 0.00000 -0.00007 0.00026 0.00009 0.00004 -0.00008 0.00027 -0.00025 -0.00009 0.00002 -0.00004 0.00014 0.00011 -0.00030 0.00007 0.00012 0.00008 0.00005 -0.00007 -0.00018 0.00001 -0.00022 0.00014 -0.00006 0.00011 0.00003 -0.00001 0.00026 -0.00033 0.00007 0.00003 0.00003 -0.00006 -0.00005 0.00007 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00005 0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00008 0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00002 -0.00095 -0.00090 -0.00106 0.00014 0.00026 0.00022 -0.00019 -0.00006 0.00085 0.00043 0.00057 -0.00078 -0.00079 -0.00089 -0.00136 -0.00137 -0.00147 -0.00096 -0.00105 -0.00108 -0.00037 -0.00046 -0.00049 0.00052 0.00080 0.00069 0.00037 0.00065 0.00054 0.00065 0.00093 0.00082 -0.00079 -0.00091 -0.00105 -0.00078 -0.00091 -0.00105 -0.00086 -0.00098 -0.00112 0.00098 0.00110 0.00095 0.00101 0.00113 0.00097 0.00096 0.00108 0.00093 0.00149 0.00152 0.00160 0.00163 0.00167 0.00171 -0.00004 -0.00020 -0.00008 -0.00024 0.00004 -0.00024 0.00007 -0.00021 -0.00058 -0.00055 -0.00047 -0.00044 0.00001 0.00007 0.00017 0.00022 0.00002 -0.00001 0.00030 0.00028 0.00010 0.00003 0.00007 0.00000 -0.00011 -0.00019 -0.00008 -0.00016 0.00007 0.00006 0.00002 0.00000 -0.00009 -0.00007 -0.00006 -0.00005 -0.00001 0.00003 0.00006 0.00010 0.00003 0.00006 0.00011 0.00014 -0.00005 -0.00005 -0.00008 -0.00008 0.00004 0.00004 0.00000 0.00000 2.83838 2.64383 2.37594 2.81576 2.82093 2.82131 2.93152 2.94081 2.08448 2.08038 2.09317 2.96781 2.08467 2.08388 2.09197 2.08425 2.88333 2.10675 2.09454 2.67776 2.68008 2.82112 2.67236 2.07516 2.66869 2.07018 2.68190 2.68269 2.67162 2.07147 2.67490 2.07162 2.07110 2.66413 2.06940 2.66620 2.06709 2.67523 2.06982 2.67485 2.07013 2.07086 2.03260 1.80032 1.99196 1.98445 1.86029 1.93886 1.86989 1.82759 1.99460 1.97069 1.86387 1.95024 1.89586 1.96762 1.89183 1.89254 1.81873 1.91331 1.94327 1.95312 1.96015 1.87582 1.86516 1.89472 1.93314 1.91275 1.97253 1.88438 1.96350 1.97455 1.85367 1.90041 1.90007 1.86749 2.09951 2.10959 2.07359 2.14488 1.95403 2.18428 2.10777 2.08425 2.09115 2.10437 2.06478 2.11395 2.05885 2.13121 2.09311 2.09547 2.09315 2.09455 2.09924 2.09133 2.09261 2.08588 2.09817 2.09912 2.09511 2.06932 2.11876 2.09115 2.08140 2.11059 2.09455 2.09338 2.09526 2.09754 2.09202 2.09362 2.09491 2.09416 2.09411 -2.85359 1.44849 -0.71134 -0.02193 3.11887 -0.65682 -2.81592 1.38020 1.50471 -0.65439 -2.74145 0.62308 -1.43862 2.77850 -1.54339 2.67810 0.61203 1.22425 -0.93845 -2.98191 -3.00009 1.12040 -0.92306 -1.62155 0.52677 2.62194 0.43443 2.58275 -1.60526 2.59967 -1.53520 0.55997 1.95422 -0.13884 -2.21214 -0.04737 -2.14042 2.06946 -2.22781 1.96232 -0.11098 -0.35266 1.69721 -2.48351 1.71333 -2.51999 -0.41753 -2.45821 -0.40835 1.69411 -2.52296 0.65293 -0.31970 2.85619 1.71052 -1.39677 -3.09742 0.03937 0.01058 -3.13582 3.10108 -0.05417 -0.00671 3.12122 3.07929 -0.06641 -0.06312 3.07437 -0.00737 3.14035 3.13904 0.00358 -0.00036 3.14149 -3.12790 0.01394 -3.14123 0.00090 0.00437 -3.13669 -3.13946 -0.00851 -0.00205 3.12890 0.00014 -3.13705 3.13560 -0.00159 0.00369 3.14088 -3.13816 -0.00097 -0.00290 3.13981 3.13814 -0.00233 -0.00173 3.13662 -3.13250 0.00585 -0.00088 -3.13987 3.13959 0.00060 0.00321 -3.14099 -3.13514 0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.006711 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.362414e-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 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 4 10 10 5 7 8 5 6 22 23 24 7 25 26 27 28 9 29 30 11 12 13 14 31 15 32 17 18 16 33 16 34 35 19 36 20 37 21 38 21 39 40 1.502 1.3991 1.2573 1.4901 1.4928 1.493 1.5514 1.5563 1.1031 1.1009 1.1076 1.5704 1.1032 1.1027 1.107 1.103 1.5258 1.1149 1.1084 1.4171 1.4182 1.4928 1.4141 1.0981 1.4122 1.0955 1.4192 1.4196 1.4138 1.0962 1.4155 1.0963 1.096 1.4098 1.0951 1.4109 1.0939 1.4157 1.0953 1.4155 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 7 1 1 1 5 5 6 3 3 3 4 4 23 4 4 4 7 7 25 3 3 3 6 6 27 3 3 3 9 9 29 8 8 11 1 1 2 9 9 14 9 9 15 10 10 17 11 11 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 7 8 8 5 6 22 6 22 22 4 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 9 29 30 29 30 30 11 12 12 2 13 13 14 31 31 15 32 32 17 18 18 16 33 33 16 34 34 15 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 116.4665 103.1429 114.1168 113.6828 106.5831 111.0974 107.1425 104.7131 114.2861 112.8972 106.7865 111.7385 108.6293 112.721 108.408 108.4395 104.2043 109.6266 111.3334 111.8993 112.3252 107.4729 106.8591 108.5553 110.7577 109.5968 113.0281 107.9664 112.5124 113.1253 106.2109 108.879 108.8641 106.9997 120.2783 120.8891 118.8042 122.8909 111.9561 125.153 120.7694 119.4149 119.8152 120.5725 118.3037 121.1193 117.9639 122.1075 119.9282 120.0612 119.9294 120.0085 120.2792 119.8202 119.9005 119.5109 120.2157 120.2729 120.0397 118.5639 121.3964 119.8121 119.2597 120.9253 120.009 119.9399 120.051 120.1814 119.8616 119.9568 120.029 119.9882 119.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 4 4 4 25 25 25 26 26 26 3 3 29 29 30 30 8 8 12 12 8 8 11 11 1 1 2 2 9 9 31 31 9 9 32 32 10 10 18 18 10 10 17 17 11 11 33 33 12 12 34 34 13 13 36 36 13 13 37 37 17 17 38 38 18 18 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 10 10 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 6 22 2 13 4 23 24 4 23 24 6 27 28 6 27 28 9 29 30 9 29 30 3 23 24 3 23 24 3 23 24 7 25 26 7 25 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 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6.214337 7.254666 6.832077 8.023199 7.396689 7.846064 3.798268 7.304762 9.094950 2.450478 8.136709 9.774540 9.347781 1.409796 2.833231 0.000000 4.183849 4.890234 6.708159 5.683985 6.253629 6.452237 7.248903 5.926307 6.009970 3.832481 5.195002 7.250869 2.448960 5.855846 7.737470 7.126799 2.829108 1.410887 2.452184 0.000000 5.041401 5.126853 7.828649 6.519295 7.310088 7.213270 8.198182 7.138324 7.356380 4.320449 6.593393 8.612055 2.828276 7.267931 9.138221 8.538806 2.447032 2.449926 1.415662 1.415463 0.000000 2.109335 2.477382 3.381443 1.103067 2.243028 2.230368 3.295212 4.277930 5.132085 2.585265 5.841157 5.718555 4.006844 6.941863 6.834028 7.385859 4.998159 4.717557 6.323842 6.104641 6.793910 0.000000 2.521944 4.554041 2.155837 2.222186 1.100913 3.393159 3.313805 2.642283 2.733613 3.825109 3.485595 3.114196 4.641928 4.369663 4.073550 4.621364 6.007268 4.480028 7.003783 5.750200 6.896595 2.806703 0.000000 3.351055 4.787180 2.121702 2.172253 1.107583 2.958754 2.721032 3.408149 3.909786 4.494896 4.997966 3.942266 5.683574 5.910090 5.042386 5.932973 6.932723 5.873057 8.116354 7.234128 8.248638 2.422610 1.791681 0.000000 2.499422 3.109156 3.054929 2.189120 3.224396 1.103167 2.230572 3.360292 4.776837 2.955048 5.457306 5.751121 4.053332 6.840438 7.074145 7.550227 4.997873 4.632345 6.198505 5.909318 6.588635 2.910435 3.977941 3.923680 0.000000 3.313443 3.396906 3.348268 2.210578 3.211389 1.102747 2.235594 4.296271 5.632695 3.723857 6.559577 6.276127 5.124448 7.860160 7.621131 8.330357 5.984105 5.890996 7.323912 7.248911 7.876219 2.389275 4.205656 3.397350 1.778639 0.000000 4.287019 5.382736 2.122667 3.025881 2.751849 2.204032 1.106998 3.393596 4.575576 5.288877 5.841857 4.793324 6.554765 7.014776 6.164360 7.156123 7.697282 6.883113 8.930784 8.241826 9.172283 3.585244 3.802009 2.680302 3.067496 2.397651 0.000000 4.116583 5.409993 2.147586 3.378407 3.302732 2.244503 1.102951 2.606634 4.046167 5.093430 5.140730 4.644949 6.105078 6.441200 6.049971 6.829907 7.237921 6.276835 8.334190 7.517760 8.458600 4.268102 4.164199 3.777304 2.450202 2.860734 1.787507 0.000000 2.589750 4.689805 2.186175 2.967208 2.774953 3.053283 2.846802 1.114851 2.161411 3.747989 2.631692 3.448573 4.194219 4.039486 4.611313 4.852001 5.519670 3.819818 6.343652 4.940315 6.101204 4.048984 2.843857 3.835371 2.865254 4.154475 3.893934 2.930373 0.000000 4.164514 6.145639 2.093205 4.021098 3.413869 3.653516 2.648507 1.108377 2.156404 5.370372 3.115084 2.994530 5.951408 4.355509 4.268273 4.824823 7.245478 5.588196 8.077824 6.636432 7.812912 5.102429 3.701904 4.198283 3.652133 4.636905 3.489895 2.297252 1.787158 0.000000 4.016038 6.181941 4.067390 4.846001 4.384324 5.343290 5.116412 2.749850 2.177717 4.988521 1.098134 3.435821 4.778924 2.179394 3.917526 3.443329 6.048072 3.712712 6.419874 4.297480 5.671326 5.789213 3.836057 5.395116 5.118833 6.440206 6.077507 5.175436 2.376879 3.271785 0.000000 5.257852 7.403987 2.621582 4.759269 3.304390 5.074471 3.910334 2.743360 2.164416 6.656867 3.425416 1.095495 7.361406 3.919257 2.189441 3.451620 8.773728 6.897515 9.644652 7.980235 9.295104 5.541996 3.193820 3.486360 5.638288 5.892548 4.115069 4.241767 3.784848 3.049620 4.329606 0.000000 6.073529 8.254713 5.866374 6.829747 6.032746 7.565137 7.172400 4.730415 3.451478 7.036764 2.179001 3.920122 6.674285 1.096170 3.439266 2.179573 7.868287 5.410889 7.999292 5.605156 6.981730 7.643620 5.196032 6.834379 7.506300 8.642792 7.977675 7.312716 4.721660 5.208615 2.507013 5.015362 0.000000 6.972787 9.222773 4.982621 6.781975 5.310098 7.390942 6.378156 4.736025 3.448731 8.320336 3.915637 2.176215 8.729756 3.438351 1.096252 2.179979 10.133545 7.958534 10.779640 8.771014 10.165914 7.471675 4.751525 5.462466 7.884397 8.255919 6.613784 6.694002 5.577589 5.079695 5.013767 2.523621 4.346616 0.000000 7.298244 9.577958 6.217620 7.618185 6.402164 8.391790 7.669866 5.468334 3.943240 8.475859 3.444088 3.445942 8.448500 2.181635 2.183750 1.095976 9.753536 7.360293 10.081801 7.795036 9.190758 8.350212 5.569430 6.868803 8.630541 9.392096 8.196400 7.913458 5.926892 5.896849 4.349626 4.360649 2.513573 2.514438 0.000000 4.038451 2.548809 7.125102 5.060781 6.394520 5.554109 6.977393 7.040714 7.796554 2.666790 7.646712 8.958293 2.167836 8.686666 9.858624 9.742351 1.095078 3.439968 2.189809 3.923918 3.448957 4.923620 6.420949 7.093131 5.018948 5.772629 7.731288 7.398368 6.071167 7.729159 6.905060 9.272165 8.819332 10.792786 10.600466 0.000000 2.409941 4.019635 4.581784 3.817938 4.137410 4.697399 5.285592 3.881505 3.990996 2.765184 3.455622 5.205749 2.174801 4.372526 5.852928 5.507242 3.443636 1.093853 3.926960 2.184808 3.446909 4.421170 3.616911 5.149931 4.373019 5.616054 6.247900 5.658452 2.995326 4.731086 2.746315 5.854163 4.501178 6.870607 6.339971 4.332782 0.000000 5.823918 4.962701 8.878722 7.127762 8.247232 7.683008 8.945613 8.442184 8.932594 4.669605 8.391711 10.184734 3.443078 9.211392 10.868951 10.430673 2.174526 3.928533 1.095303 3.444791 2.180999 7.153073 8.035463 9.073336 7.021246 8.079882 9.828574 9.241187 7.380225 9.094820 7.491294 10.719051 9.038824 11.871808 11.148444 2.526983 5.022258 0.000000 4.827408 5.852401 6.988583 6.295213 6.636914 7.078832 7.686809 6.045959 5.889685 4.719965 4.864364 7.091138 3.441916 5.315199 7.407678 6.626271 3.924559 2.174799 3.444326 1.095465 2.179941 6.807783 6.018241 7.636725 6.566728 7.961086 8.697967 7.905092 5.138921 6.718394 3.973879 7.930351 4.892300 8.443847 7.195906 5.019358 2.518512 4.349234 0.000000 6.110226 6.201370 8.815904 7.596618 8.334527 8.279164 9.223865 8.038920 8.160794 5.416230 7.272689 9.411439 3.924122 7.817690 9.838604 9.118083 3.439400 3.441736 2.180774 2.180535 1.095846 7.881613 7.870105 9.283476 7.626577 8.955278 10.216608 9.440717 7.009203 8.675572 6.330270 10.157331 7.393442 10.869676 9.686688 4.357337 4.353105 2.511886 2.510119 0.000000 0.4162921 0.1938387 0.1399911 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= 240 240 241 241 241 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 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= 13530 NPrTT= 69133 LenC2= 11841 LenP2D= 37504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.95D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.966866189247 -901.082942349222 -0.116076159975 -901.178978885547 -0.096036536325 -900.474995145343 0.703983740204 -901.236731323574 -0.761736178232 -901.301107589210 -0.064376265636 -901.305847570729 -0.004739981518 -901.306282788404 -0.000435217675 -901.306350127822 -0.000067339418 -901.306357136935 -0.000007009113 -901.306227913860 0.000129223075 -901.306228222359 -0.000000308499 -901.306228202447 0.000000019912 -901.306228432066 -0.000000229619 -901.306228461331 -0.000000029265 -901.306228462327 -0.000000000996 -901.306228462375 -0.000000000049 -901.306228462388 -0.000000000012 -901.306228462 18 8.975741409462e+02 -5.258865116226e+03 1.880077009469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11731144e-01 -2.78230428e-01 6.39157645e-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 7 6 6 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 1 1 0.007210581 -0.012059210 0.012359214 -0.034702147 0.037770243 -0.047934257 -0.010120982 -0.000886627 0.015756266 0.002028760 -0.005587306 -0.002439926 0.014867025 0.003614705 -0.012146801 -0.005479680 0.011322232 -0.000566181 0.015612023 0.006116459 -0.007760264 0.003578714 0.007597524 0.000742866 -0.009167047 0.007021777 0.004199902 0.019923293 -0.029951528 0.036810440 -0.002360273 -0.000416895 0.000879898 0.004276666 0.006828526 -0.003116149 -0.000275822 0.006289964 -0.006545604 -0.003779244 -0.009599687 0.004293545 0.008871775 0.000483310 -0.003952636 0.004811042 -0.009152145 0.000138749 -0.005793262 0.005205673 -0.006287047 0.011627933 -0.001052393 0.003682618 -0.010179663 0.000126930 -0.001922700 0.005454215 -0.005155594 0.005681983 -0.006441422 -0.008076560 0.006419594 0.001499678 0.000521147 0.002342280 0.000762808 0.005818304 0.000628671 -0.003662676 0.000184166 -0.000161427 0.000533464 -0.002848823 -0.001041072 0.000469023 0.000731549 -0.001123457 -0.004024398 0.000937184 0.000803633 0.002117830 -0.003117473 0.000486418 -0.000859632 -0.002332718 0.000532801 -0.002273355 -0.000290318 -0.004724799 -0.006104258 0.001330480 0.002398893 -0.000385363 0.002925652 -0.001183380 -0.002007831 -0.004790176 0.001829958 0.004786292 -0.000240978 -0.001882717 0.002779682 -0.005070116 -0.000130827 0.000823994 0.001241758 -0.001070957 -0.000232095 0.000291052 -0.000534289 -0.004133805 -0.000378805 -0.000320324 0.001979208 -0.002734934 0.002808922 -0.002031051 -0.002616348 0.002048164 0.047934257 0.009505625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.318864729897 -901.318911974480 -0.000047244583 -901.318912074318 -0.000000099838 -901.318912144582 -0.000000070264 -901.318912180992 -0.000000036410 -901.318912186845 -0.000000005853 -901.318912187202 -0.000000000357 -901.318912187233 -0.000000000031 -901.318912187198 0.000000000035 -901.318912187 9 8.967311295681e+02 -5.245600951771e+03 1.873969495456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 V V V V V V V -18.803091 -18.757605 -13.992253 -10.027516 -9.961257 -9.930175 -9.922250 -9.921920 -9.921818 -9.921464 -9.919361 -9.918519 -9.918204 -9.917869 -9.909860 -9.904019 -9.902586 -9.902151 -9.902140 -9.900891 -9.895967 -1.003936 -0.927345 -0.851647 -0.789864 -0.772344 -0.720789 -0.700774 -0.686873 -0.677205 -0.669025 -0.661552 -0.617518 -0.588977 -0.558784 -0.544233 -0.540070 -0.535023 -0.511147 -0.499639 -0.485531 -0.456948 -0.448814 -0.441818 -0.418424 -0.414310 -0.407215 -0.404810 -0.401944 -0.393490 -0.391421 -0.388361 -0.384368 -0.368433 -0.365350 -0.355290 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85926 0.94712 0.91712 1.01835 1.18324 1.21357 0.19818 0.40475 0.43322 1.13253 0.85916 0.97420 0.86146 1.25100 1.08354 1.04142 0.41426 0.30996 0.32920 1.15948 0.83077 0.83951 0.74136 1.20781 0.88822 0.89294 0.42776 0.05213 0.03589 1.17453 0.81396 0.75099 0.56682 0.84268 0.78935 0.88799 0.00973 0.02127 0.14009 1.17432 0.81410 0.73130 0.67918 0.84577 0.94131 0.85344 0.08836 0.23116 0.12333 1.17431 0.81421 0.72786 0.61925 0.88580 0.87471 0.90074 0.12678 0.14985 0.21109 1.17436 0.81417 0.73356 0.63472 0.85449 0.81889 0.94928 0.12404 0.10077 0.22251 1.17431 0.81410 0.72946 0.68366 0.93391 0.88454 0.82467 0.20933 0.12398 0.10903 1.17442 0.81397 0.75788 0.39281 0.88540 0.89017 0.80098 -0.15467 -0.12980 0.11977 1.17461 0.81385 0.80488 0.22979 0.80396 0.84999 0.79714 0.08879 0.10641 0.13845 1.17439 0.81404 0.75129 0.55659 0.90546 0.90203 0.80400 0.21973 0.07665 0.23548 1.17439 0.81403 0.75223 0.55727 0.88420 0.92549 0.80287 0.09698 0.14148 0.22100 1.17435 0.81389 0.75346 0.47451 0.92000 0.85994 0.83024 -0.15297 -0.00043 0.11252 1.17442 0.81415 0.75540 0.51737 0.88994 0.91461 0.79847 0.02190 0.12342 0.21126 1.17442 0.81414 0.75499 0.52497 0.90657 0.90051 0.79559 0.17069 -0.02059 0.20855 1.17442 0.81417 0.75500 0.53435 0.89038 0.91691 0.79486 0.06481 0.11899 0.18204 1.17441 0.81402 0.75576 0.55886 0.91721 0.87685 0.80881 0.07441 0.16792 0.19430 1.17441 0.81395 0.75521 0.56975 0.95853 0.85081 0.79359 0.18641 0.08120 0.15575 1.17441 0.81416 0.75585 0.52308 0.94298 0.85607 0.80709 0.15558 0.04985 0.14233 1.17441 0.81414 0.75560 0.51931 0.91709 0.87300 0.81588 -0.01191 0.15689 0.20542 1.17445 0.81415 0.75968 0.52601 0.92047 0.86743 0.80461 0.01843 0.15037 0.18881 0.51392 0.22991 0.51059 0.22613 0.51389 0.26508 0.51137 0.24189 0.51265 0.24546 0.51667 0.25659 0.51595 0.26726 0.51306 0.26909 0.51335 0.26111 0.51617 0.26139 0.51205 0.22221 0.51653 0.26032 0.51635 0.25932 0.51609 0.25733 0.51044 0.21933 0.51234 0.21762 0.51527 0.25094 0.51544 0.25334 0.51537 0.25191 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 N C C 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 H H -0.307200 -0.256737 -0.075854 0.002591 -0.482280 -0.484603 -0.426796 -0.486980 0.449068 0.192134 -0.439660 -0.369921 0.214480 -0.220942 -0.229832 -0.245936 -0.342539 -0.339601 -0.221410 -0.219839 -0.224413 0.256168 0.263284 0.221025 0.246744 0.241898 0.226738 0.216788 0.217847 0.225546 0.222441 0.265736 0.223145 0.224325 0.226573 0.270224 0.270043 0.233795 0.231227 0.232721 0.00000 -2.22339544e-02 -3.14138498e-01 4.70818768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0565 -0.7985 1.1967 1.4397 -119.6813 -113.8379 -124.4886 7.3716 -9.8469 -3.6738 -0.3454 5.4980 -5.1526 7.3716 -9.8469 -3.6738 -57.1431 -33.9214 -29.6554 17.1663 -65.8152 0.7977 7.0901 -10.9656 18.2934 0.0356 -6090.4526 -2456.8415 -994.5049 -23.6520 -410.6607 -68.9828 432.2933 -298.5825 514.4292 -1498.2111 -1396.7899 -559.3889 146.5724 -129.0870 33.7463 0 -901.3189122 3.717E-9 1.876E-5 -0.2567699,4.087623,-3.8308531,5.4806395,-7.3209433,-2.7313556 C01 [X(C18H19N1O2)] -0.022234 -0.3141385 0.4708188 @ -0.000067734 -0.000035000 -0.000005424 0.000024325 -0.000046218 0.000024996 -0.000016177 -0.000001167 -0.000010401 0.000027409 0.000057717 -0.000005868 -0.000029417 -0.000017372 0.000047297 -0.000043911 -0.000019046 -0.000017166 0.000031952 -0.000014610 0.000004338 0.000003012 0.000008847 -0.000002403 -0.000040875 -0.000042509 0.000016132 0.000048886 0.000062458 -0.000030386 -0.000018178 0.000036508 -0.000016768 0.000027316 0.000022567 0.000008021 -0.000004290 -0.000002004 -0.000002117 0.000030752 -0.000018415 0.000003114 0.000007450 0.000032708 -0.000005456 -0.000023252 -0.000012797 0.000020809 0.000006302 -0.000004838 -0.000003865 -0.000001127 -0.000008728 0.000006468 -0.000006518 0.000001796 -0.000005439 0.000005851 -0.000004978 0.000002636 0.000002945 -0.000005337 0.000000510 0.000004243 -0.000026180 -0.000004328 0.000011771 0.000006983 -0.000003763 0.000009739 0.000008590 -0.000020960 -0.000002103 -0.000001530 -0.000007733 0.000012188 0.000004763 0.000004469 0.000002022 0.000007126 -0.000008124 -0.000013821 0.000001874 -0.000007738 0.000007114 0.000005391 0.000011922 0.000003445 0.000009598 -0.000003600 0.000004747 0.000000757 0.000007552 -0.000006140 0.000000271 -0.000003542 -0.000001045 0.000002224 0.000006064 0.000002855 -0.000001088 0.000009211 0.000003482 0.000004067 0.000005563 -0.000000802 -0.000003446 -0.000004728 0.000000190 0.000000955 -0.000006560 0.000000511 -0.000006761 -0.000004021 -0.000001390 -0.000001311 0.000001801 -0.000001726 -0.000001868 -0.000000512 262.19809999999984 AuxInfo=1/0/N:16,21,14,15,19,20,11,12,17,18,6,7,8,5,9,13,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,20.1/rA:40OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3s6;s3;s8;s1s2;s9;s9;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000223922 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:16,21,14,15,19,20,11,12,17,18,6,7,8,5,9,13,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,20.1/rA:40OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3s6;s3;s8;s1s2;s9;s9;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9025.inp" -scrdir="/scratch/" chk=000223922-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223922 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 14 12 12 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 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000152 0.000045 0.071861 0.027379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.320831e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.5814312511 248 580 248 75 75 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 0 262.19809999999984 AuxInfo=1/0/N:16,21,14,15,19,20,11,12,17,18,6,7,8,5,9,13,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,20.1/rA:40OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3s6;s3;s8;s1s2;s9;s9;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334344 0.000000 3.182430 5.076046 0.000000 1.501958 2.766556 2.441817 0.000000 2.447992 4.248364 1.490116 1.551370 0.000000 2.522016 3.294140 2.460589 1.556261 2.460708 0.000000 3.470166 4.790420 1.492823 2.467289 2.336787 1.570405 0.000000 3.272306 5.416990 1.492999 3.207099 2.503506 3.240697 2.499610 0.000000 4.046371 6.359821 2.510270 4.168909 3.122909 4.590104 3.851782 1.525780 0.000000 1.399148 1.257341 4.503196 2.467109 3.734404 3.232561 4.520032 4.572041 5.372419 0.000000 4.354052 6.647964 3.749614 4.911868 4.110717 5.474255 5.005412 2.552709 1.417054 5.505823 0.000000 5.057593 7.330751 2.949098 4.878132 3.510882 5.341659 4.362601 2.561456 1.418202 6.435959 2.440477 0.000000 2.397527 2.443550 5.474114 3.787699 4.812719 4.528733 5.673112 5.173611 5.743131 1.492849 5.499516 6.932617 0.000000 5.538770 7.815874 4.914400 6.099699 5.157543 6.793903 6.270309 3.857227 2.461300 6.649640 1.414099 2.823966 6.518835 0.000000 6.103765 8.400834 4.329875 6.067974 4.687784 6.683681 5.766206 3.860010 2.458269 7.434970 2.819395 1.412233 7.763887 2.444137 0.000000 6.316027 8.623464 5.152355 6.604485 5.402694 7.320287 6.594042 4.372417 2.847264 7.535017 2.449777 2.452288 7.588553 1.413789 1.415455 0.000000 3.700343 2.891943 6.805954 4.958242 6.127161 5.565007 6.849980 6.531956 7.144242 2.495930 6.839534 8.349791 1.419201 7.814867 9.163912 8.930656 0.000000 2.773373 3.714612 5.417795 4.273232 4.898121 5.089545 5.921024 4.798596 5.053901 2.548861 4.511339 6.285671 1.419607 5.393909 6.944823 6.564682 2.457591 0.000000 4.847268 4.300652 7.869203 6.214338 7.254666 6.832077 8.023200 7.396689 7.846064 3.798268 7.304762 9.094950 2.450479 8.136709 9.774540 9.347781 1.409797 2.833231 0.000000 4.183850 4.890234 6.708159 5.683985 6.253629 6.452236 7.248904 5.926308 6.009970 3.832481 5.195002 7.250869 2.448961 5.855846 7.737470 7.126799 2.829108 1.410887 2.452184 0.000000 5.041401 5.126853 7.828649 6.519295 7.310087 7.213270 8.198183 7.138325 7.356380 4.320450 6.593393 8.612055 2.828277 7.267930 9.138220 8.538806 2.447032 2.449926 1.415662 1.415463 0.000000 2.109334 2.477382 3.381443 1.103067 2.243027 2.230367 3.295211 4.277930 5.132085 2.585265 5.841157 5.718555 4.006844 6.941863 6.834028 7.385858 4.998159 4.717557 6.323842 6.104641 6.793910 0.000000 2.521944 4.554041 2.155837 2.222186 1.100913 3.393159 3.313805 2.642283 2.733613 3.825110 3.485596 3.114196 4.641928 4.369663 4.073550 4.621363 6.007268 4.480028 7.003783 5.750201 6.896596 2.806703 0.000000 3.351055 4.787180 2.121703 2.172253 1.107583 2.958755 2.721032 3.408149 3.909786 4.494897 4.997966 3.942265 5.683574 5.910090 5.042386 5.932972 6.932723 5.873057 8.116355 7.234128 8.248638 2.422609 1.791681 0.000000 2.499422 3.109156 3.054929 2.189120 3.224396 1.103166 2.230572 3.360292 4.776837 2.955049 5.457306 5.751120 4.053333 6.840438 7.074145 7.550227 4.997874 4.632345 6.198506 5.909319 6.588636 2.910435 3.977941 3.923680 0.000000 3.313442 3.396906 3.348267 2.210578 3.211388 1.102746 2.235594 4.296270 5.632695 3.723857 6.559577 6.276126 5.124447 7.860159 7.621131 8.330356 5.984105 5.890995 7.323913 7.248911 7.876218 2.389275 4.205655 3.397350 1.778638 0.000000 4.287019 5.382736 2.122667 3.025881 2.751849 2.204032 1.106998 3.393596 4.575577 5.288877 5.841857 4.793324 6.554764 7.014776 6.164361 7.156123 7.697282 6.883113 8.930785 8.241826 9.172283 3.585244 3.802009 2.680302 3.067495 2.397650 0.000000 4.116583 5.409993 2.147585 3.378407 3.302732 2.244503 1.102951 2.606634 4.046168 5.093431 5.140731 4.644948 6.105078 6.441200 6.049971 6.829907 7.237921 6.276835 8.334190 7.517761 8.458600 4.268101 4.164199 3.777304 2.450202 2.860733 1.787507 0.000000 2.589750 4.689805 2.186175 2.967207 2.774953 3.053283 2.846802 1.114852 2.161411 3.747989 2.631693 3.448573 4.194219 4.039486 4.611313 4.852002 5.519670 3.819817 6.343652 4.940315 6.101203 4.048984 2.843858 3.835371 2.865254 4.154474 3.893934 2.930373 0.000000 4.164513 6.145638 2.093204 4.021097 3.413868 3.653515 2.648507 1.108377 2.156404 5.370371 3.115084 2.994530 5.951407 4.355509 4.268274 4.824824 7.245477 5.588196 8.077824 6.636432 7.812912 5.102428 3.701904 4.198283 3.652132 4.636904 3.489895 2.297252 1.787158 0.000000 4.016038 6.181941 4.067389 4.846001 4.384323 5.343290 5.116412 2.749850 2.177716 4.988522 1.098134 3.435820 4.778924 2.179394 3.917525 3.443328 6.048072 3.712712 6.419874 4.297480 5.671326 5.789213 3.836057 5.395116 5.118833 6.440206 6.077507 5.175437 2.376879 3.271785 0.000000 5.257851 7.403987 2.621582 4.759268 3.304390 5.074471 3.910334 2.743360 2.164416 6.656867 3.425416 1.095494 7.361405 3.919257 2.189441 3.451619 8.773728 6.897514 9.644652 7.980235 9.295104 5.541996 3.193820 3.486360 5.638287 5.892547 4.115070 4.241767 3.784848 3.049620 4.329605 0.000000 6.073529 8.254713 5.866374 6.829747 6.032746 7.565136 7.172400 4.730415 3.451478 7.036764 2.179001 3.920122 6.674285 1.096170 3.439266 2.179574 7.868287 5.410889 7.999292 5.605156 6.981730 7.643619 5.196032 6.834379 7.506300 8.642791 7.977675 7.312716 4.721661 5.208615 2.507013 5.015362 0.000000 6.972787 9.222773 4.982622 6.781975 5.310098 7.390943 6.378156 4.736025 3.448731 8.320337 3.915637 2.176216 8.729756 3.438351 1.096253 2.179980 10.133545 7.958534 10.779641 8.771015 10.165914 7.471674 4.751525 5.462466 7.884397 8.255918 6.613785 6.694002 5.577590 5.079696 5.013767 2.523621 4.346617 0.000000 7.298244 9.577958 6.217620 7.618185 6.402164 8.391789 7.669866 5.468334 3.943239 8.475859 3.444088 3.445942 8.448500 2.181635 2.183750 1.095976 9.753535 7.360293 10.081801 7.795035 9.190757 8.350212 5.569430 6.868803 8.630541 9.392095 8.196400 7.913458 5.926892 5.896849 4.349626 4.360649 2.513573 2.514439 0.000000 4.038450 2.548808 7.125101 5.060781 6.394519 5.554108 6.977393 7.040713 7.796554 2.666789 7.646712 8.958293 2.167836 8.686666 9.858624 9.742350 1.095078 3.439969 2.189810 3.923918 3.448957 4.923620 6.420949 7.093131 5.018948 5.772628 7.731288 7.398368 6.071166 7.729158 6.905061 9.272165 8.819331 10.792786 10.600465 0.000000 2.409941 4.019635 4.581784 3.817938 4.137410 4.697399 5.285592 3.881505 3.990996 2.765184 3.455622 5.205749 2.174801 4.372526 5.852928 5.507242 3.443635 1.093852 3.926961 2.184808 3.446909 4.421170 3.616912 5.149931 4.373019 5.616054 6.247900 5.658452 2.995325 4.731086 2.746315 5.854162 4.501178 6.870607 6.339971 4.332782 0.000000 5.823918 4.962700 8.878721 7.127762 8.247231 7.683007 8.945613 8.442184 8.932594 4.669605 8.391710 10.184734 3.443078 9.211392 10.868950 10.430672 2.174526 3.928533 1.095303 3.444791 2.180999 7.153073 8.035463 9.073336 7.021246 8.079881 9.828574 9.241186 7.380224 9.094819 7.491294 10.719050 9.038824 11.871808 11.148443 2.526983 5.022258 0.000000 4.827409 5.852401 6.988583 6.295214 6.636914 7.078831 7.686810 6.045959 5.889684 4.719965 4.864363 7.091138 3.441916 5.315198 7.407678 6.626271 3.924559 2.174799 3.444327 1.095465 2.179942 6.807783 6.018241 7.636725 6.566728 7.961086 8.697967 7.905092 5.138921 6.718394 3.973879 7.930351 4.892299 8.443847 7.195905 5.019359 2.518512 4.349234 0.000000 6.110226 6.201370 8.815904 7.596619 8.334527 8.279163 9.223866 8.038920 8.160794 5.416230 7.272689 9.411440 3.924123 7.817690 9.838604 9.118083 3.439400 3.441736 2.180773 2.180535 1.095846 7.881613 7.870106 9.283477 7.626578 8.955278 10.216608 9.440718 7.009203 8.675572 6.330270 10.157331 7.393442 10.869677 9.686688 4.357338 4.353106 2.511885 2.510120 0.000000 C18H19NO2 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 0 262.19809999999984 AuxInfo=1/0/N:16,21,14,15,19,20,11,12,17,18,6,7,8,5,9,13,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,20.1/rA:40OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3s6;s3;s8;s1s2;s9;s9;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4162921 0.1938387 0.1399911 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= 13530 NPrTT= 69133 LenC2= 11841 LenP2D= 37504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.95D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.990581050211 -901.096103439243 -0.105522389032 -901.144019643456 -0.047916204213 -900.641526645885 0.502492997572 -901.274848193074 -0.633321547189 -901.316268912411 -0.041420719338 -901.318744463225 -0.002475550814 -901.318817767996 -0.000073304771 -901.318835099839 -0.000017331842 -901.318996284119 -0.000161184281 -901.319001067598 -0.000004783478 -901.318997014374 0.000004053224 -901.319001886107 -0.000004871733 -901.319002082300 -0.000000196193 -901.319002083310 -0.000000001010 -901.319002083359 -0.000000000049 -901.319002083398 -0.000000000039 -901.319002083 17 8.967307399908e+02 -5.245600409140e+03 1.873969235815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.57D+02 1.14D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.35D+02 2.55D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 6.35D-01 8.08D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.27D-04 9.06D-04. 78 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.95D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.06D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.53D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 566 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.143 7.806 240.246 -20.987 -3.374 119.212 410.924 4.976 460.525 -50.664 -18.917 204.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4989S Sun Dec 3 00:53:52 2017 -18.80309 -18.75761 -13.99228 -10.02752 -9.96127 -9.93017 -9.92226 -9.92193 -9.92182 -9.92148 -9.91936 -9.91852 -9.91820 -9.91787 -9.90986 -9.90402 -9.90258 -9.90215 -9.90214 -9.90089 -9.89596 -1.00394 -0.92735 -0.85167 -0.78986 -0.77235 -0.72079 -0.70078 -0.68687 -0.67720 -0.66902 -0.66155 -0.61752 -0.58898 -0.55878 -0.54423 -0.54007 -0.53502 -0.51115 -0.49964 -0.48553 -0.45696 -0.44883 -0.44182 -0.41843 -0.41431 -0.40722 -0.40481 -0.40194 -0.39349 -0.39142 -0.38836 -0.38437 -0.36843 -0.36535 -0.35529 -0.34436 -0.33932 -0.33239 -0.32648 -0.32387 -0.31613 -0.31269 -0.30911 -0.30863 -0.29511 -0.29328 -0.28752 -0.25475 -0.23865 -0.23794 -0.22751 -0.22228 -0.21621 -0.16967 -0.08751 -0.04829 -0.03543 -0.03478 0.00104 0.04533 0.07071 0.07596 0.09177 0.09629 0.09893 0.10382 0.10859 0.11046 0.11851 0.12305 0.12509 0.12722 0.13218 0.13435 0.14192 0.14486 0.15206 0.15740 0.16403 0.16576 0.17408 0.18344 0.18767 0.19514 0.20195 0.20381 0.20535 0.21919 0.21969 0.22802 0.23145 0.23982 0.24739 0.25480 0.26008 0.26352 0.27008 0.27575 0.28142 0.28505 0.28923 0.29251 0.29999 0.30455 0.31658 0.32164 0.32692 0.33074 0.33791 0.34347 0.34941 0.35068 0.35559 0.36227 0.36498 0.37164 0.37316 0.37688 0.38055 0.38390 0.38959 0.39289 0.39581 0.40259 0.40569 0.41153 0.41989 0.42141 0.42603 0.43276 0.43515 0.44261 0.45011 0.45990 0.46102 0.47503 0.47995 0.49667 0.49951 0.51130 0.52586 0.53384 0.53702 0.55722 0.57414 0.58800 0.60152 0.60782 0.61781 0.62206 0.63714 0.64666 0.65891 0.66845 0.69029 0.70593 0.72218 0.72732 0.73311 0.74843 0.77300 0.78392 0.83249 0.85257 0.86062 0.87505 0.89113 0.90099 0.91286 0.91825 0.92923 0.94059 0.96265 0.97119 0.98061 0.98814 0.99709 1.01506 1.01696 1.04099 1.05173 1.06153 1.08224 1.09870 1.10805 1.11952 1.12161 1.13909 1.15578 1.17520 1.18317 1.18738 1.22773 1.24268 1.26546 1.28100 1.29881 1.34202 1.35295 1.42252 1.48015 1.50574 1.51853 1.59263 1.70241 1.82970 22.27233 22.32590 22.47218 22.47847 22.53939 22.54663 22.56149 22.57849 22.58496 22.61713 22.64211 22.65534 22.67076 22.67417 22.67802 22.69246 22.76776 22.78571 31.54616 41.53185 41.56761 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 N C C 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 H H -0.307212 -0.256704 -0.076033 0.002592 -0.482142 -0.484564 -0.426766 -0.487007 0.449160 0.192045 -0.439652 -0.370094 0.214572 -0.221032 -0.229729 -0.245918 -0.342464 -0.339784 -0.221405 -0.219874 -0.224408 0.256143 0.263293 0.221007 0.246751 0.241896 0.226716 0.216804 0.217877 0.225580 0.222415 0.265792 0.223193 0.224292 0.226575 0.270214 0.270144 0.233782 0.231228 0.232718 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 21 O O N C C C C C C C C C C C C C C C C C C -0.307212 -0.256704 -0.076033 0.258735 0.002158 0.004082 0.016754 -0.043549 0.449160 0.192045 -0.217236 -0.104301 0.214572 0.002161 -0.005437 -0.019343 -0.072250 -0.069641 0.012377 0.011354 0.008309 0.00000 1.22690217e-02 -4.87721567e-01 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