Gaussian 09 GINC-KIMIK2077 CBGUSER 000232927 EM64L-G09RevD.01 15-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 246.19869999999986 0 1 AuxInfo=1/0/N:7,8,20,12,18,19,16,17,11,5,14,3,15,10,13,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;;s13;s13;s15s16;s15s17;s15;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s14;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24080.inp" -scrdir="/scratch/" chk=000232927.chk nprocshared=4 mem=3GB #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 000232927 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 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 1 1 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 1.0078250 1.0078250 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 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 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 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 19 20 20 20 6 33 9 14 4 7 8 21 5 6 9 22 11 23 24 25 26 27 28 10 11 12 29 30 31 32 14 16 17 34 18 19 20 18 35 19 36 37 38 39 40 41 1.3786 0.9877 1.429 1.2971 1.5141 1.5339 1.5343 1.1244 1.395 1.4112 1.4089 1.0909 1.3996 1.0948 1.0949 1.0964 1.0961 1.0951 1.0944 1.4181 1.4006 1.4908 1.0856 1.1043 1.1005 1.0955 1.4788 1.4064 1.405 1.1035 1.4054 1.4038 1.4938 1.3941 1.0894 1.3952 1.0932 1.0879 1.0882 1.0984 1.0981 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 4 4 4 7 7 8 3 3 5 4 4 9 1 1 4 3 3 3 23 23 24 3 3 3 26 26 27 2 2 5 9 9 11 6 6 10 10 10 10 30 30 31 14 14 16 2 2 13 18 18 19 13 13 18 13 13 19 15 15 16 15 15 17 15 15 15 39 39 40 1 2 3 3 3 3 3 3 4 4 4 5 5 5 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 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 20 20 20 33 14 7 8 21 8 21 21 5 6 6 9 22 22 4 11 11 23 24 25 24 25 25 26 27 28 27 28 28 5 10 10 11 12 12 10 29 29 30 31 32 31 32 32 16 17 17 13 34 34 19 20 20 18 35 35 19 36 36 16 37 37 17 38 38 39 40 41 40 41 41 111.7721 121.3539 110.5442 110.6311 108.3152 111.3697 107.9398 107.9149 122.2251 120.7157 117.059 121.5254 119.0076 119.4573 115.9812 121.3003 122.7185 112.0703 111.1095 110.9546 107.5227 107.312 107.6609 110.9754 111.012 112.0441 107.6297 107.5247 107.4505 122.0035 117.484 120.3395 118.7263 121.0065 120.2584 119.6245 120.4029 119.972 110.9233 110.8987 113.1697 106.0768 107.6147 107.8327 118.9495 121.7924 119.2578 119.9198 125.4853 114.5926 119.3765 120.2593 120.3601 120.3712 120.1226 119.5059 120.3575 119.4606 120.1819 120.3013 119.9367 119.7619 120.3353 120.0204 119.6442 112.338 112.4132 110.6095 106.9268 107.0989 107.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 14 14 9 9 7 7 8 8 21 21 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 3 3 6 6 3 3 5 5 4 4 22 22 1 1 4 4 2 2 5 5 9 9 12 12 9 9 9 11 11 11 16 16 17 17 14 14 17 17 14 14 16 16 19 19 20 20 18 18 20 20 18 18 18 19 19 19 13 13 35 35 13 13 36 36 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 6 6 9 9 14 14 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 18 18 18 18 19 19 19 19 4 11 5 10 13 34 5 6 5 6 5 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 1 11 1 11 2 10 2 10 10 29 10 29 11 12 11 12 6 29 6 29 30 31 32 30 31 32 2 34 2 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 39 40 41 39 40 41 15 37 15 37 15 38 15 38 179.2881 -0.7075 45.2334 -139.5333 -179.018 1.564 62.2089 -117.6327 -61.6325 118.5259 -179.7217 0.4367 -64.3453 175.3373 55.5962 59.0698 -61.2477 179.0113 177.3559 57.0385 -62.7026 -55.2947 -174.9458 64.9144 -178.6603 61.6886 -58.4511 63.0386 -56.6125 -176.7522 -179.4996 -0.6383 0.3475 179.2088 -0.5396 179.4559 179.6108 -0.3936 175.3813 0.2814 -3.4749 -178.5749 179.7945 0.0728 -0.2008 -179.9226 -176.1926 4.8857 -0.8761 -179.7978 0.8298 -179.4472 179.7598 -0.5172 -45.1445 72.4583 -166.2108 135.9502 -106.4469 14.884 -167.8652 11.6136 12.3199 -168.2013 -179.8265 0.3642 -0.0069 -179.8162 179.7118 -0.3646 -0.1025 179.8211 -0.1978 179.7684 -179.4627 0.5035 0.0885 -179.8515 179.3526 -0.5873 -150.5463 -29.8848 89.8408 30.1961 150.8576 -89.4168 0.1576 -179.8087 179.968 0.0018 0.0614 -179.9984 -179.8616 0.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11093 LenP2D= 34886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.22D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00245 0.00323 0.00448 0.00567 0.00905 0.01295 0.01530 0.01545 0.01716 0.01753 0.01870 0.01935 0.02001 0.02026 0.02033 0.02068 0.02076 0.02087 0.02091 0.02104 0.02114 0.02138 0.02173 0.02336 0.02503 0.03140 0.03935 0.04618 0.04890 0.05332 0.05463 0.05600 0.05614 0.06139 0.07164 0.07188 0.07264 0.07405 0.13588 0.15332 0.15694 0.15869 0.15979 0.15996 0.15998 0.16000 0.16000 0.16001 0.16004 0.16008 0.16017 0.16037 0.16042 0.16058 0.16144 0.16234 0.16273 0.16369 0.16519 0.18433 0.21984 0.22404 0.23011 0.23252 0.23552 0.24085 0.24438 0.24631 0.24980 0.25069 0.25352 0.25498 0.26945 0.28105 0.29180 0.30182 0.31219 0.31954 0.32930 0.33218 0.33296 0.33380 0.33632 0.33652 0.33868 0.33893 0.34080 0.34149 0.34191 0.34240 0.34297 0.34305 0.34454 0.34517 0.34883 0.34959 0.35033 0.35074 0.35448 0.35860 0.39871 0.41246 0.41438 0.41586 0.43211 0.44568 0.44805 0.45047 0.45124 0.45629 0.46520 0.46876 0.48865 0.49591 0.50736 0.69566 RFO step: Lambda=-1.24678446D-07. 1 2 3 0.00145749 0.00000247 0.00000000 0.00000236 0.00000025 0.00000025 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 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 2.66957 1.86912 2.68169 2.47924 2.89204 2.94053 2.91998 2.09321 2.66294 2.68831 2.69496 2.06964 2.67119 2.09047 2.09061 2.08503 2.08912 2.08869 2.09113 2.70296 2.66744 2.86213 2.07685 2.08641 2.09043 2.08612 2.77989 2.68468 2.69200 2.10097 2.67953 2.69220 2.86853 2.66640 2.07444 2.65476 2.06898 2.07222 2.07375 2.09026 2.08514 2.09172 1.92757 2.13116 1.92209 1.98533 1.86714 1.92905 1.86644 1.88863 2.15413 2.09200 2.03630 2.14341 2.07139 2.06773 2.03892 2.12168 2.12246 1.92928 1.92781 1.93488 1.88842 1.89341 1.88873 1.94954 1.91700 1.94833 1.88721 1.88877 1.87022 2.14668 2.05050 2.08451 2.06153 2.10582 2.11562 2.11774 2.08955 2.07588 1.92574 1.94273 1.94370 1.85350 1.90846 1.88702 2.08985 2.12516 2.06818 2.13587 2.13079 2.01630 2.06091 2.11748 2.10479 2.10760 2.08405 2.09154 2.10203 2.06083 2.12032 2.11073 2.08338 2.08907 2.11691 2.07865 2.08762 1.94271 1.94787 1.94022 1.88306 1.86659 1.87990 -3.12096 0.03718 0.57620 -2.62455 -3.06601 0.10003 1.75481 -1.34376 -0.42162 2.76300 -2.50604 0.67858 -1.10622 3.08751 0.99407 1.10217 -0.98728 -3.08073 -3.12900 1.06474 -1.02871 -0.94659 -3.04049 1.17082 -3.11927 1.07001 -1.00186 1.12558 -0.96832 -3.04020 -3.09267 0.00957 0.00716 3.10941 -0.04236 3.08268 3.13942 -0.01873 3.09837 0.01704 -0.00396 -3.08529 3.13024 -0.00758 0.00598 -3.13183 -3.11410 0.04993 -0.02948 3.13455 0.01857 -3.12677 3.13759 -0.00775 -0.82892 1.22428 -2.95171 2.33581 -1.89417 0.21302 -3.11728 0.00135 0.02568 -3.13887 -3.14119 0.00029 -0.00093 3.14056 -3.14071 0.00253 0.00223 -3.13771 0.00162 -3.14006 -3.13606 0.00544 -0.00030 3.13954 3.13741 -0.00593 -2.18151 -0.07652 2.02273 0.96408 3.06907 -1.11486 -0.00102 3.14067 3.14068 -0.00082 -0.00164 -3.14148 3.13824 -0.00159 -0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00004 -0.00002 0.00002 0.00003 -0.00006 0.00003 -0.00005 0.00001 0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00011 -0.00003 -0.00003 0.00007 0.00021 -0.00010 0.00006 -0.00012 0.00006 0.00006 -0.00016 0.00009 0.00000 0.00004 -0.00004 -0.00004 0.00003 0.00000 -0.00005 0.00002 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00012 -0.00003 0.00002 -0.00003 0.00004 0.00013 -0.00017 -0.00105 0.00014 0.00087 -0.00013 0.00028 -0.00032 0.00035 -0.00014 0.00053 -0.00033 0.00034 0.00112 0.00095 0.00092 0.00090 0.00074 0.00070 0.00109 0.00092 0.00089 0.00051 0.00054 0.00052 0.00070 0.00073 0.00071 0.00063 0.00066 0.00064 0.00025 0.00009 -0.00040 -0.00055 -0.00083 0.00006 -0.00020 0.00068 0.00064 -0.00010 0.00080 0.00006 0.00045 0.00028 -0.00047 -0.00065 -0.00037 -0.00026 0.00033 0.00043 -0.00005 0.00012 -0.00016 0.00001 0.00280 0.00280 0.00263 0.00291 0.00291 0.00274 -0.00009 -0.00048 -0.00033 -0.00071 -0.00032 -0.00045 -0.00009 -0.00022 0.00029 0.00024 0.00005 0.00001 0.00007 0.00004 0.00006 0.00003 -0.00011 -0.00019 -0.00010 -0.00019 0.00365 0.00351 0.00367 0.00364 0.00351 0.00366 0.00003 0.00006 0.00016 0.00020 0.00005 0.00013 0.00009 0.00018 0.00005 0.00003 0.00017 0.00003 -0.00020 0.00003 0.00007 0.00002 0.00011 -0.00025 -0.00002 -0.00004 0.00001 -0.00002 -0.00005 0.00000 0.00002 0.00006 0.00001 0.00009 -0.00021 -0.00006 0.00014 -0.00006 0.00004 0.00002 -0.00010 -0.00012 0.00005 0.00005 -0.00007 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00005 0.00001 -0.00008 -0.00008 -0.00028 -0.00011 0.00007 -0.00006 -0.00003 -0.00007 0.00020 -0.00007 -0.00009 0.00013 -0.00025 0.00008 0.00017 0.00005 -0.00005 0.00000 -0.00017 0.00000 -0.00006 0.00016 -0.00007 0.00015 0.00005 -0.00018 0.00003 0.00000 0.00004 0.00006 -0.00016 0.00000 0.00018 -0.00013 -0.00007 0.00020 0.00007 -0.00012 0.00005 -0.00018 -0.00008 -0.00002 0.00011 0.00028 -0.00011 0.00009 -0.00019 0.00010 0.00003 -0.00022 0.00018 0.00001 0.00011 -0.00012 -0.00005 0.00004 0.00001 -0.00007 0.00002 0.00005 0.00002 0.00003 -0.00006 -0.00001 -0.00006 0.00007 -0.00017 -0.00002 -0.00003 0.00002 0.00006 0.00016 -0.00094 -0.00124 0.00051 0.00097 -0.00032 0.00035 -0.00060 0.00010 -0.00052 0.00019 -0.00077 -0.00007 0.00074 0.00064 0.00050 0.00072 0.00063 0.00048 0.00091 0.00081 0.00067 0.00051 0.00060 0.00062 0.00064 0.00073 0.00075 0.00061 0.00070 0.00072 0.00003 0.00002 -0.00065 -0.00067 -0.00036 -0.00006 0.00030 0.00060 0.00082 0.00036 0.00084 0.00038 0.00005 0.00001 -0.00027 -0.00031 -0.00041 -0.00035 0.00002 0.00008 -0.00006 -0.00002 -0.00013 -0.00009 0.00344 0.00342 0.00322 0.00351 0.00349 0.00329 -0.00025 -0.00088 -0.00055 -0.00118 -0.00047 -0.00065 -0.00018 -0.00036 0.00044 0.00034 0.00014 0.00004 0.00013 0.00011 0.00002 0.00000 -0.00017 -0.00034 -0.00006 -0.00022 0.00457 0.00447 0.00464 0.00446 0.00435 0.00452 0.00004 0.00006 0.00022 0.00025 0.00003 0.00020 0.00013 0.00030 2.66962 1.86915 2.68186 2.47927 2.89184 2.94056 2.92006 2.09323 2.66304 2.68806 2.69493 2.06961 2.67120 2.09045 2.09056 2.08503 2.08913 2.08876 2.09114 2.70305 2.66724 2.86207 2.07698 2.08636 2.09047 2.08614 2.77980 2.68456 2.69204 2.10102 2.67946 2.69225 2.86852 2.66639 2.07443 2.65473 2.06896 2.07224 2.07378 2.09031 2.08516 2.09164 1.92749 2.13088 1.92198 1.98540 1.86707 1.92902 1.86637 1.88883 2.15406 2.09191 2.03643 2.14316 2.07147 2.06790 2.03897 2.12163 2.12246 1.92912 1.92781 1.93481 1.88859 1.89334 1.88888 1.94959 1.91681 1.94836 1.88721 1.88881 1.87028 2.14652 2.05050 2.08469 2.06139 2.10575 2.11582 2.11782 2.08943 2.07593 1.92557 1.94265 1.94368 1.85361 1.90874 1.88691 2.08994 2.12497 2.06827 2.13589 2.13057 2.01648 2.06092 2.11759 2.10467 2.10755 2.08409 2.09154 2.10196 2.06085 2.12037 2.11076 2.08341 2.08902 2.11691 2.07860 2.08768 1.94255 1.94785 1.94019 1.88307 1.86665 1.88006 -3.12190 0.03594 0.57672 -2.62358 -3.06633 0.10039 1.75420 -1.34366 -0.42214 2.76319 -2.50681 0.67851 -1.10548 3.08816 0.99456 1.10289 -0.98666 -3.08025 -3.12809 1.06555 -1.02804 -0.94608 -3.03988 1.17144 -3.11864 1.07074 -1.00112 1.12619 -0.96761 -3.03947 -3.09264 0.00959 0.00651 3.10874 -0.04272 3.08262 3.13972 -0.01812 3.09919 0.01740 -0.00312 -3.08491 3.13029 -0.00757 0.00572 -3.13214 -3.11451 0.04958 -0.02946 3.13463 0.01851 -3.12679 3.13746 -0.00783 -0.82549 1.22770 -2.94849 2.33932 -1.89069 0.21631 -3.11753 0.00047 0.02513 -3.14006 3.14152 -0.00036 -0.00110 3.14020 -3.14027 0.00287 0.00238 -3.13766 0.00176 -3.13995 -3.13604 0.00543 -0.00047 3.13921 3.13736 -0.00615 -2.17694 -0.07206 2.02736 0.96854 3.07343 -1.11034 -0.00098 3.14073 3.14090 -0.00057 -0.00161 -3.14128 3.13838 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.007980 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.637696e-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 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 19 20 20 20 6 33 9 14 4 7 8 21 5 6 9 22 11 23 24 25 26 27 28 10 11 12 29 30 31 32 14 16 17 34 18 19 20 18 35 19 36 37 38 39 40 41 1.4127 0.9891 1.4191 1.312 1.5304 1.5561 1.5452 1.1077 1.4092 1.4226 1.4261 1.0952 1.4135 1.1062 1.1063 1.1033 1.1055 1.1053 1.1066 1.4303 1.4116 1.5146 1.099 1.1041 1.1062 1.1039 1.4711 1.4207 1.4245 1.1118 1.4179 1.4247 1.518 1.411 1.0977 1.4048 1.0949 1.0966 1.0974 1.1061 1.1034 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 4 4 4 7 7 8 3 3 5 4 4 9 1 1 4 3 3 3 23 23 24 3 3 3 26 26 27 2 2 5 9 9 11 6 6 10 10 10 10 30 30 31 14 14 16 2 2 13 18 18 19 13 13 18 13 13 19 15 15 16 15 15 17 15 15 15 39 39 40 1 2 3 3 3 3 3 3 4 4 4 5 5 5 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 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 20 20 20 33 14 7 8 21 8 21 21 5 6 6 9 22 22 4 11 11 23 24 25 24 25 25 26 27 28 27 28 28 5 10 10 11 12 12 10 29 29 30 31 32 31 32 32 16 17 17 13 34 34 19 20 20 18 35 35 19 36 36 16 37 37 17 38 38 39 40 41 40 41 41 110.4416 122.1068 110.1279 113.751 106.9791 110.5265 106.9391 108.2105 123.4226 119.8628 116.6716 122.8086 118.6819 118.4723 116.8217 121.5633 121.608 110.5397 110.4553 110.8602 108.1987 108.4843 108.216 111.7005 109.8358 111.6312 108.129 108.2187 107.1554 122.9957 117.485 119.4336 118.1168 120.6546 121.2159 121.3377 119.7226 118.9394 110.337 111.3101 111.3659 106.1976 109.3467 108.1183 119.7394 121.7627 118.4978 122.3761 122.0851 115.5253 118.0815 121.3225 120.5956 120.7567 119.407 119.8363 120.4377 118.0769 121.4854 120.936 119.3689 119.6951 121.2902 119.0982 119.6116 111.3093 111.6048 111.1663 107.8911 106.9478 107.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 14 14 9 9 7 7 8 8 21 21 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 3 3 6 6 3 3 5 5 4 4 22 22 1 1 4 4 2 2 5 5 9 9 12 12 9 9 9 11 11 11 16 16 17 17 14 14 17 17 14 14 16 16 19 19 20 20 18 18 20 20 18 18 18 19 19 19 13 13 35 35 13 13 36 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 6 6 9 9 14 14 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 18 18 18 18 19 19 19 4 11 5 10 13 34 5 6 5 6 5 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 1 11 1 11 2 10 2 10 10 29 10 29 11 12 11 12 6 29 6 29 30 31 32 30 31 32 2 34 2 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 39 40 41 39 40 41 15 37 15 37 15 38 15 -178.8178 2.1303 33.0141 -150.3755 -175.6694 5.7315 100.5429 -76.9919 -24.1569 158.3083 -143.5856 38.8795 -63.3817 176.9015 56.9559 63.1498 -56.5671 -176.5127 -179.2782 61.005 -58.9407 -54.2355 -174.207 67.0831 -178.7212 61.3073 -57.4026 64.491 -55.4805 -174.1904 -177.1972 0.5485 0.4105 178.1562 -2.4269 176.6246 179.8755 -1.0731 177.5234 0.9761 -0.2269 -176.7741 179.3493 -0.4343 0.3428 -179.4408 -178.4247 2.8607 -1.6888 179.5967 1.0638 -179.1509 179.7708 -0.4439 -47.4939 70.1461 -169.1205 133.8318 -108.5282 12.2052 -178.6073 0.0774 1.4711 -179.8442 180.0228 0.0168 -0.053 179.941 -179.9494 0.1452 0.128 -179.7774 0.093 -179.9123 -179.6832 0.3115 -0.0172 179.8826 179.7606 -0.3396 -124.9916 -4.3845 115.8936 55.2379 175.845 -63.8769 -0.0582 179.9471 179.9479 -0.0468 -0.0941 -179.9933 179.8081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.000000 5.016372 2.858554 5.936336 4.407830 3.860870 3.854562 6.582057 6.753678 2.559082 1.514572 2.549979 0.000000 7.917853 2.439698 6.807588 5.802153 4.398151 6.522214 7.588801 6.501808 3.756536 4.845466 6.128141 4.982172 0.000000 6.471855 1.311956 5.418102 4.358860 2.967488 5.086325 6.283365 5.237640 2.390422 3.606357 4.789784 4.067362 1.471057 0.000000 10.761117 5.172066 9.580285 8.642257 7.233428 9.358491 10.261010 9.131320 6.559478 7.520241 8.871147 7.330618 2.866459 4.337334 0.000000 8.877475 3.710364 7.452498 6.646810 5.272996 7.522831 8.304217 6.865386 4.890379 6.073675 7.281526 6.304557 1.420671 2.501143 2.461410 0.000000 8.566937 2.925430 7.751746 6.621438 5.243486 7.156048 8.384331 7.627105 4.341378 5.168114 6.543968 4.941467 1.424543 2.529737 2.466203 2.445168 0.000000 10.244184 4.898604 8.826392 8.023018 6.635763 8.874452 9.614220 8.208091 6.175833 7.290992 8.559249 7.346097 2.461596 3.800990 1.417946 1.410997 2.822206 0.000000 9.970336 4.328590 9.073408 7.995356 6.605558 8.559805 9.677360 8.847244 5.744918 6.550924 7.936173 6.212427 2.455721 3.812204 1.424652 2.814321 1.404838 2.437625 0.000000 12.270179 6.662690 11.070047 10.152739 8.743589 10.865711 11.715378 10.577731 8.060282 8.981281 10.347952 8.695249 4.384377 5.855283 1.517962 3.857996 3.853880 2.559811 2.556410 0.000000 2.468437 5.845654 1.107677 2.135217 3.380559 2.678508 2.156999 2.164328 4.579480 4.864597 4.066170 6.351357 7.635677 6.207169 10.447411 8.265142 8.601493 9.661310 9.943285 11.948814 0.000000 4.570121 2.730529 2.795760 2.160244 1.095208 3.406321 3.651281 2.625418 2.173126 3.449924 3.891215 4.729280 4.046279 2.735422 6.786395 4.705070 5.054939 6.061925 6.330036 8.274300 3.721316 0.000000 3.991844 5.460324 2.202947 2.812298 3.368281 3.681747 1.106231 2.827228 4.511085 5.095636 4.730205 6.488451 7.063632 5.870218 9.613131 7.784633 7.786647 9.028924 9.025018 11.028657 3.087066 3.346430 0.000000 3.989360 6.837418 2.201925 3.494473 4.458762 4.216294 1.106304 2.772788 5.740234 6.199565 5.531400 7.670872 8.449160 7.173596 11.070396 9.051626 9.310607 10.349597 10.570459 12.505078 2.502904 4.468246 1.792231 0.000000 2.678997 6.111826 2.204866 2.764173 3.885013 2.972092 1.103349 3.512747 4.880875 4.993888 4.158719 6.377707 8.088727 6.754569 10.794866 8.938428 8.760928 10.248900 10.088874 12.258370 2.493802 4.295912 1.793062 1.790093 0.000000 4.582181 5.115920 2.207490 2.818167 3.019448 4.045370 3.524136 1.105512 4.312409 5.220024 5.080897 6.635326 6.177361 4.919611 8.802995 6.435737 7.400565 7.796649 8.601906 10.249877 2.553788 2.651657 3.835595 3.805384 4.379705 0.000000 4.851819 6.387326 2.183650 3.517902 4.078037 4.688630 2.798254 1.105290 5.496800 6.318197 5.954269 7.811105 7.510957 6.294124 10.062756 7.777572 8.660284 9.086913 9.845130 11.479130 2.466738 3.699049 3.203270 2.566065 3.792006 1.790038 0.000000 4.952124 4.938213 2.207429 2.915553 2.901512 4.315077 2.794681 1.106578 4.271217 5.339407 5.328979 6.757262 5.916886 4.778532 8.422550 6.238816 7.015965 7.524091 8.172517 9.834085 3.099262 2.215645 2.622084 3.090921 3.828060 1.792096 1.779808 0.000000 2.709384 4.600673 4.733829 3.464549 3.895570 2.178619 5.252594 5.997700 3.434223 2.168326 1.099019 2.748619 7.007541 5.731991 9.670992 8.205458 7.298943 9.443565 8.663048 11.118490 4.767131 4.990158 5.560488 6.242503 4.727324 6.049535 6.857717 6.361975 0.000000 5.762578 2.652572 6.401576 4.902546 4.153219 4.541774 6.905161 7.129724 2.787202 2.162233 3.343075 1.104082 4.552784 3.873043 6.686994 5.947083 4.254610 6.867117 5.465169 7.998322 6.963474 4.869645 6.635792 8.006557 6.746452 7.083131 8.203923 6.964383 3.628321 0.000000 5.614435 3.002543 6.434708 4.918501 4.272862 4.450507 7.273363 7.103963 2.952181 2.176093 3.212898 1.106209 4.794019 3.988002 7.036462 6.021931 4.797916 7.022077 6.001674 8.373528 6.789660 5.058929 7.227276 8.334269 7.156816 6.815400 8.173901 7.144925 3.402120 1.767508 0.000000 5.006129 3.935176 6.411235 4.918723 4.636431 4.073091 6.950193 7.404688 3.472313 2.175055 2.664912 1.103929 6.072621 5.163898 8.345700 7.403448 5.950899 8.421663 7.175543 9.671527 6.710157 5.593722 6.940405 8.031503 6.576157 7.343509 8.416033 7.495362 2.407370 1.801447 1.789380 0.000000 0.989097 6.077467 3.809609 3.253238 4.395110 1.987452 4.148505 5.274424 4.685008 3.919292 2.513706 4.953466 8.426411 7.006464 11.240639 9.460408 8.969721 10.804264 10.371830 12.738415 3.417502 5.361566 4.851583 4.878911 3.445053 5.503534 5.831220 5.916722 2.329076 5.767201 5.556180 4.731701 0.000000 6.290045 2.122938 4.912793 4.063888 2.757439 4.983286 5.934825 4.496734 2.671576 3.984941 4.952430 4.713887 2.193076 1.111787 4.908429 2.664838 3.491985 4.073653 4.648420 6.401983 5.654844 2.294574 5.618848 6.725121 6.532526 4.040125 5.510381 4.093536 5.959257 4.719000 4.594025 5.780044 6.922008 0.000000 8.667111 4.017930 7.030126 6.388151 5.094469 7.377299 7.978999 6.269845 4.969238 6.234451 7.312371 6.672743 2.180564 2.708493 3.452153 1.097749 3.441306 2.176514 3.912068 4.735029 7.792894 4.411537 7.536538 8.639658 8.700468 5.747508 7.113627 5.689722 8.286117 6.468246 6.378362 7.774380 9.316462 2.398166 0.000000 8.067969 2.595529 7.557355 6.314797 5.013068 6.672272 8.101592 7.650903 3.933506 4.534126 5.921834 4.138203 2.167065 2.729107 3.465121 3.428769 1.094858 3.916881 2.186075 4.741187 8.388840 5.026327 7.516189 9.090898 8.349005 7.508216 8.714888 7.094083 6.587612 3.322529 4.123475 5.079434 8.386172 3.822930 4.334172 0.000000 11.019241 5.853710 9.436438 8.750819 7.396285 9.679516 10.259115 8.669811 7.063694 8.227665 9.451652 8.349757 3.451102 4.674013 2.176732 2.174019 3.918769 1.096572 3.434135 2.765975 10.250481 6.733625 9.688186 10.920430 10.965653 8.206559 9.472140 7.981714 10.362397 7.920075 7.987562 9.433670 11.621111 4.750507 2.500378 5.013403 0.000000 10.569256 4.995791 9.851074 8.712033 7.354141 9.167684 10.370443 9.730922 6.389670 7.038651 8.434612 6.513484 3.447393 4.695386 2.180470 3.911701 2.168253 3.431966 1.097381 2.752982 10.726374 7.165208 9.687536 11.296927 10.704473 9.537955 10.742757 9.051588 9.073723 5.657252 6.341113 7.380504 10.903775 5.617008 5.009448 2.518980 4.341314 0.000000 12.633189 7.047970 11.424798 10.522110 9.120545 11.233560 11.936604 10.974108 8.442017 9.349252 10.712822 9.049240 4.895255 6.343313 2.178999 4.526205 4.189974 3.319739 2.849726 1.106117 12.356496 8.644816 11.173415 12.723978 12.456661 10.747920 11.864498 10.163687 11.475494 8.254512 8.839758 9.991680 13.100685 6.964517 5.439618 4.952014 3.578891 2.756178 0.000000 12.809346 7.295279 11.427555 10.613718 9.212442 11.420371 12.114268 10.796459 8.654396 9.665661 10.999911 9.488782 4.904454 6.346521 2.180630 4.077129 4.645327 2.669177 3.476331 1.103410 12.296763 8.647095 11.438759 12.840037 12.734093 10.423932 11.638602 10.042435 11.819385 8.855096 9.136265 10.500627 13.330563 6.730254 4.761088 5.620066 2.414404 3.823156 1.786311 0.000000 12.692943 7.055119 11.685732 10.675433 9.273721 11.282187 12.389109 11.267717 8.465056 9.260317 10.652504 8.812584 4.889579 6.336248 2.177795 4.484506 4.225397 3.266873 2.904951 1.106893 12.519657 8.902734 11.747156 13.223356 12.877590 10.888212 12.206817 10.587308 11.349027 8.127026 8.396364 9.739358 13.094806 6.937935 5.379833 5.007926 3.494722 2.861670 1.778343 1.784882 0.000000 0.7092200 0.1313498 0.1147405 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11014 LenP2D= 34607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.36D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.972346410955 -827.120301352174 -0.147954941218 -827.348532942302 -0.228231590128 -827.353677073335 -0.005144131033 -827.365322459734 -0.011645386400 -827.366780818055 -0.001458358321 -827.366886376004 -0.000105557949 -827.366897061118 -0.000010685114 -827.367067788492 -0.000170727374 -827.367074254810 -0.000006466318 -827.367072195277 0.000002059533 -827.367074738958 -0.000002543681 -827.367074799004 -0.000000060046 -827.367074799903 -0.000000000899 -827.367074800026 -0.000000000123 -827.367074800046 -0.000000000020 -827.367074800072 -0.000000000026 -827.367074800 17 8.238753879446e+02 -4.749702232966e+03 1.685775073875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. 2.60055376e-01 -2.87688763e-01 3.01579494e-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 41 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 1 1 -0.027116217 -0.003080706 0.000866549 -0.016038239 -0.009030956 0.000640491 -0.013365524 -0.002888462 0.000537606 -0.004902019 -0.002140478 0.000775929 0.003126097 0.003380157 0.001803852 0.004346090 0.003932307 0.000884858 -0.002514626 0.001118397 -0.004519981 -0.002559821 0.000922248 0.004370939 0.014069081 0.000842135 -0.004570651 -0.002882589 -0.002957595 -0.002741572 0.005104697 0.004803523 0.000001122 0.012613879 -0.006638402 -0.003558739 -0.016231618 0.003653271 0.004942959 0.019564118 0.003735264 -0.002941507 0.008042804 0.003339466 0.000477150 -0.001954049 0.003766827 0.004876613 -0.002957181 -0.008311688 -0.010309134 0.002097207 0.001798689 0.003040518 -0.003231818 -0.002886770 -0.003199968 0.011672965 0.000848902 -0.001659798 0.012056149 0.002474678 -0.000476815 0.002741966 0.002808245 -0.000915318 0.007282130 0.002311251 0.000433394 -0.004588115 0.005962935 0.000846484 -0.001258267 -0.003033423 -0.004762005 -0.000712696 -0.003509631 0.004853861 -0.004525377 0.005833354 -0.000051279 0.007569045 0.002321551 -0.000937590 -0.003276988 -0.007637061 -0.000130135 0.001263956 0.001457048 0.000582183 0.002792967 -0.001684954 0.003175053 -0.005340878 -0.003166980 -0.000003790 0.000028553 -0.000237802 -0.000081678 -0.006189732 -0.000373159 0.003836112 -0.003640860 0.002224196 0.003792950 -0.002817616 0.000333674 0.000671037 0.003983229 0.002787542 0.003188642 0.003206280 -0.001639279 -0.004356900 0.000322879 -0.001170254 -0.004107960 0.000972916 0.003189108 0.002882340 0.003247223 -0.003457167 0.001844180 0.027116217 0.005664391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.375857673978 -827.375854263857 0.000003410121 -827.375950055494 -0.000095791637 -827.375953679179 -0.000003623685 -827.375951634779 0.000002044399 -827.375955325101 -0.000003690322 -827.375955555766 -0.000000230665 -827.375955562590 -0.000000006824 -827.375955562800 -0.000000000210 -827.375955562850 -0.000000000050 -827.375955562860 -0.000000000010 -827.375955563 11 8.230511000673e+02 -4.721592847723e+03 1.672177342468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791815 -13.992404 -9.960607 -9.937164 -9.925629 -9.919430 -9.912504 -9.911861 -9.908379 -9.905917 -9.904880 -9.903419 -9.902182 -9.901962 -9.899897 -9.898299 -9.894595 -9.881590 -9.878145 -9.872079 -0.967781 -0.848503 -0.781215 -0.769035 -0.725662 -0.708363 -0.677654 -0.674501 -0.665338 -0.631342 -0.614552 -0.605032 -0.579476 -0.551791 -0.543480 -0.534240 -0.509032 -0.497228 -0.474935 -0.452614 -0.444103 -0.426644 -0.406121 -0.399971 -0.389517 -0.384510 -0.378736 -0.375182 -0.374004 -0.371183 -0.360656 -0.359702 -0.351680 -0.343503 -0.338585 -0.335315 -0.330808 -0.325479 -0.313334 -0.310154 -0.308739 -0.297888 -0.294580 -0.290950 -0.280005 -0.277112 -0.265490 -0.226688 -0.223437 -0.211245 -0.203573 -0.171438 -0.082872 -0.037587 -0.029209 -0.014090 0.016950 0.032054 0.087562 0.093123 0.095339 0.100278 0.102070 0.107763 0.111599 0.116660 0.130839 0.134213 0.136477 0.145095 0.149102 0.154829 0.156990 0.160242 0.160453 0.168159 0.173728 0.179017 0.180757 0.185234 0.187879 0.189515 0.193391 0.197308 0.203718 0.212150 0.222697 0.224188 0.230941 0.234804 0.245024 0.249675 0.251322 0.259188 0.264738 0.268078 0.270469 0.277399 0.291185 0.298534 0.302383 0.308212 0.318020 0.327623 0.330761 0.334016 0.338244 0.342926 0.348915 0.350559 0.355563 0.365569 0.371127 0.373386 0.378477 0.388644 0.390092 0.393489 0.396656 0.399151 0.404162 0.410503 0.415473 0.419210 0.431269 0.433817 0.436243 0.446498 0.452960 0.457724 0.461354 0.472392 0.477499 0.491142 0.503016 0.508808 0.520162 0.537980 0.541662 0.548866 0.564056 0.569787 0.577340 0.599390 0.616067 0.630957 0.636425 0.651897 0.661250 0.668821 0.686850 0.713597 0.719395 0.723632 0.728307 0.756022 0.760006 0.779305 0.821004 0.850626 0.871849 0.879505 0.897724 0.905177 0.915988 0.938695 0.950829 0.954765 0.977991 0.994385 1.003689 1.024882 1.031898 1.045312 1.047539 1.057122 1.063535 1.080797 1.082257 1.092065 1.094838 1.100536 1.110709 1.125358 1.140591 1.146226 1.161532 1.183977 1.193610 1.207881 1.229014 1.260444 1.289338 1.305586 1.318586 1.340735 1.372290 1.413381 1.446017 1.460606 1.533042 1.747555 22.303557 22.348848 22.518245 22.551729 22.574583 22.583510 22.590132 22.629794 22.644256 22.646316 22.647606 22.680793 22.690176 22.712286 22.718647 22.735235 22.785795 22.817524 31.573681 41.526928 29.116913 22.045399 15.955599 15.954321 15.954477 15.956708 15.954135 15.955035 15.954670 15.954195 15.954891 15.954719 15.953474 15.954323 15.958889 15.953117 15.956031 15.955889 15.956899 15.957079 2.577334 1.893962 1.496594 1.582041 1.448446 1.556560 1.476640 1.605819 1.702895 1.558896 1.467428 1.389311 1.639779 1.418429 1.494133 1.607049 1.413357 1.499752 1.520359 1.260401 1.195952 1.353775 1.368654 1.311817 1.063865 1.271773 1.090291 0.956317 1.071895 1.184002 1.253345 1.269817 1.482477 1.328704 1.204022 1.099819 1.192547 1.159363 1.397632 1.618587 1.373379 1.425305 1.365471 1.258744 1.479550 1.297431 1.375508 1.135745 1.463406 1.225392 1.650776 1.634235 1.570641 1.354165 1.432167 1.625351 1.695745 1.472029 1.259861 1.152633 1.333527 1.138047 1.602684 1.477576 1.268964 1.213222 1.107242 1.118165 1.046286 1.260870 1.270149 1.298284 1.151272 1.120467 1.160868 1.297302 1.330028 0.911909 1.356026 1.264656 1.069240 1.061925 1.198891 1.127991 1.231327 1.415296 1.352986 1.617584 1.409500 1.319246 1.433259 1.419103 1.297093 1.350100 1.447130 1.324441 1.085116 1.416738 1.474213 1.308667 1.407617 1.493267 1.542032 1.646875 1.539906 1.437185 1.581283 1.199258 1.705531 1.618164 1.870961 1.872849 1.819196 1.765469 1.575073 2.079420 1.917926 1.878676 1.884196 1.892935 2.006626 2.106318 1.967472 1.865133 1.945161 2.250720 1.752671 1.903755 2.253655 2.548830 2.054461 2.256524 2.276761 1.700440 1.784830 1.642784 2.040899 2.077329 2.012583 2.032957 2.069696 2.220413 2.063479 2.433625 2.338931 3.222941 2.992176 2.581498 2.452838 2.441698 2.100518 2.288541 2.265855 2.283596 2.563059 2.296979 2.224856 2.179807 2.412951 2.447536 2.877621 3.012605 3.060678 2.946843 2.911566 2.868752 3.048510 2.786763 2.910301 3.007784 2.946739 2.800879 2.809597 2.872458 2.927594 2.886108 2.560682 2.827913 2.767882 2.729377 2.729193 2.699887 2.776335 2.707179 2.698212 2.719174 2.722630 2.743331 2.757439 2.836201 2.673606 2.612851 2.680249 2.753595 2.653568 2.775231 2.798892 2.964442 2.901777 2.914674 4.007601 5.065946 57.410412 57.410869 57.414206 57.415593 57.407654 57.405882 57.406588 57.409785 57.393208 57.393726 57.392797 57.388585 57.388988 57.392391 57.398432 57.396261 57.381107 57.385867 80.067697 105.844965 8.230511000673D+02 PT10141.100S 2017-12-15T04:13:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H -0.435730 -0.075316 -0.232581 0.467097 -0.544859 0.101590 -0.710158 -0.711480 0.056665 0.413586 -0.631808 -0.829677 0.436242 -0.398097 0.464425 -0.378465 -0.375662 -0.410511 -0.395807 -0.821901 0.256440 0.253756 0.210532 0.215493 0.231348 0.230660 0.216363 0.207546 0.233288 0.253845 0.235973 0.215317 0.356870 0.226240 0.230747 0.270230 0.236742 0.237853 0.227913 0.227081 0.238212 0.00000 -9.91943 -9.91250 -9.91186 -9.90838 -9.90592 -9.90488 -9.90342 -9.90218 -9.90196 -9.89990 -9.89830 -9.89460 -9.88159 -9.87815 -9.87208 -0.96778 -0.84850 -0.78121 -0.76903 -0.72566 -0.70836 -0.67765 -0.67450 -0.66534 -0.63134 -0.61455 -0.60503 -0.57948 -0.55179 -0.54348 -0.53424 -0.50903 -0.49723 -0.47494 -0.45261 -0.44410 -0.42664 -0.40612 -0.39997 -0.38952 -0.38451 -0.37874 -0.37518 -0.37400 -0.37118 -0.36066 -0.35970 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0.72831 0.75602 0.76001 0.77930 0.82100 0.85063 0.87185 0.87950 0.89772 0.90518 0.91599 0.93870 0.95083 0.95477 0.97799 0.99438 1.00369 1.02488 1.03190 1.04531 1.04754 1.05712 1.06353 1.08080 1.08226 1.09207 1.09484 1.10054 1.11071 1.12536 1.14059 1.14623 1.16153 1.18398 1.19361 1.20788 1.22901 1.26044 1.28934 1.30559 1.31859 1.34073 1.37229 1.41338 1.44602 1.46061 1.53304 1.74756 22.30356 22.34885 22.51825 22.55173 22.57458 22.58351 22.59013 22.62979 22.64426 22.64632 22.64761 22.68079 22.69018 22.71229 22.71865 22.73523 22.78579 22.81752 31.57368 41.52693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79182 -13.99240 -9.96061 -9.93716 -9.92563 -9.91943 -9.91250 -9.91186 -9.90838 -9.90592 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13230 0.85944 0.94675 0.90248 1.02789 1.11699 1.30924 0.29576 0.32113 0.52783 1.15967 0.83038 0.87525 0.75626 0.96671 0.99326 0.98115 0.02858 0.20046 0.27291 1.17430 0.81411 0.72184 0.59639 0.89630 0.85256 0.87447 0.11978 0.04662 0.07693 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0.55184 0.92479 0.83404 0.84757 0.09494 0.18411 0.19204 1.17439 0.81397 0.75392 0.56426 0.92673 0.83460 0.84453 0.08322 0.20360 0.18383 1.17439 0.81405 0.75084 0.55327 0.91836 0.84337 0.85058 0.12200 0.21202 0.18589 1.17439 0.81404 0.75051 0.55468 0.92170 0.83793 0.85322 0.06232 0.18081 0.19732 1.17419 0.81432 0.72334 0.73209 0.87237 0.92893 0.93008 0.14879 0.24223 0.24147 0.51339 0.25461 0.51644 0.23713 0.51017 0.28008 0.51161 0.28141 0.51078 0.24324 0.51092 0.26638 0.51105 0.27014 0.51189 0.28553 0.51427 0.26435 0.50537 0.24371 0.50728 0.25672 0.51264 0.27806 0.48482 0.15983 0.51470 0.26975 0.51542 0.25983 0.51158 0.22050 0.51656 0.25298 0.51580 0.25505 0.50763 0.26100 0.51122 0.26410 0.50699 0.25955 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 41 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 H H -0.439816 -0.064633 -0.173299 0.394642 -0.518463 0.113852 -0.699491 -0.725659 0.052783 0.394749 -0.599291 -0.811431 0.445784 -0.391884 0.440096 -0.370951 -0.383052 -0.424765 -0.346919 -0.807808 0.232007 0.246430 0.209756 0.206981 0.245986 0.222699 0.218814 0.202582 0.221382 0.250920 0.235997 0.209302 0.355355 0.215553 0.224740 0.267920 0.230454 0.229152 0.231379 0.224685 0.233461 0.00000 2.59797509e-01 -2.24808050e-01 1.84744991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6603 -0.5714 0.4696 0.9915 -98.9074 -110.1556 -120.8872 10.0600 0.6092 6.0821 11.0760 -0.1722 -10.9038 10.0600 0.6092 6.0821 86.4747 -31.4978 -7.3340 -34.9652 -44.8538 -17.6370 13.5206 0.4908 -2.8976 7.4180 -9188.7950 -1810.1203 -472.9760 347.5475 -82.2955 64.4488 -166.4200 -93.0597 -180.5699 -1800.2792 -1788.9632 -382.4134 50.8055 -2.1007 3.8185 0 -827.3759556 5.288E-9 2.174E-5 8.2347149,-0.1280366,-8.1066783,7.4793606,0.4529332,4.5218663 C01 [X(C18H21N1O1)] 0.2597975 -0.224808 0.184745 @ 0.000029890 0.000012609 0.000007773 0.000040157 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-0.000009683 -0.000015470 -0.000025050 0.000005812 0.000004485 0.000017117 0.000034972 -0.000017919 -0.000015165 0.000025174 -0.000007650 -0.000002105 0.000002221 0.000000753 0.000000313 -0.000007988 -0.000007670 -0.000002286 0.000022642 0.000000532 0.000011894 -0.000010076 0.000004207 -0.000000689 0.000002853 0.000000136 0.000010344 0.000000598 0.000003148 0.000002386 -0.000009620 -0.000000902 0.000018136 -0.000010458 -0.000006528 0.000013930 0.000008498 -0.000014382 0.000016602 -0.000016096 246.19869999999986 AuxInfo=1/0/N:7,8,20,12,18,19,16,17,11,5,14,3,15,10,13,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;;s13;s13;s15s16;s15s17;s15;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s14;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000232927 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:7,8,20,12,18,19,16,17,11,5,14,3,15,10,13,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;;s13;s13;s15s16;s15s17;s15;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s14;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25260.inp" -scrdir="/scratch/" chk=000232927-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 000232927 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 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 1 1 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 1.0078250 1.0078250 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 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 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| 0.000144 0.000046 0.151247 0.027071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.230948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.9884528501 242 564 242 72 72 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 41 41 41 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 0 246.19869999999986 AuxInfo=1/0/N:7,8,20,12,18,19,16,17,11,5,14,3,15,10,13,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;;s13;s13;s15s16;s15s17;s15;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s14;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.652064 0.000000 2.823355 5.088118 0.000000 2.415162 3.796330 1.530402 0.000000 3.687793 2.500361 2.589135 1.409165 0.000000 1.412676 4.239562 2.556171 1.422594 2.410232 0.000000 3.244195 5.837961 1.556062 2.530301 3.496281 3.246762 0.000000 4.297558 5.289101 1.545189 2.575774 2.987756 3.866618 2.548550 0.000000 4.233819 1.419090 3.908490 2.489437 1.426109 2.821396 4.706000 4.402055 0.000000 3.760321 2.435830 4.421975 2.893259 2.466674 2.462918 5.123699 5.276144 1.430346 0.000000 2.466621 3.719347 3.867678 2.475821 2.796620 1.413536 4.499640 5.032095 2.437490 1.411550 0.000000 5.016372 2.858554 5.936335 4.407830 3.860871 3.854562 6.582057 6.753678 2.559083 1.514572 2.549978 0.000000 7.917853 2.439698 6.807588 5.802153 4.398151 6.522213 7.588801 6.501808 3.756536 4.845466 6.128141 4.982173 0.000000 6.471855 1.311956 5.418102 4.358860 2.967488 5.086324 6.283365 5.237640 2.390422 3.606357 4.789784 4.067362 1.471057 0.000000 10.761117 5.172066 9.580285 8.642257 7.233428 9.358491 10.261010 9.131320 6.559478 7.520242 8.871147 7.330618 2.866459 4.337334 0.000000 8.877475 3.710364 7.452498 6.646811 5.272996 7.522830 8.304217 6.865386 4.890379 6.073675 7.281526 6.304557 1.420671 2.501143 2.461410 0.000000 8.566937 2.925430 7.751746 6.621438 5.243486 7.156047 8.384331 7.627105 4.341378 5.168114 6.543968 4.941467 1.424543 2.529737 2.466203 2.445168 0.000000 10.244184 4.898604 8.826392 8.023018 6.635763 8.874452 9.614220 8.208091 6.175833 7.290992 8.559249 7.346097 2.461596 3.800990 1.417946 1.410997 2.822206 0.000000 9.970336 4.328590 9.073408 7.995356 6.605558 8.559804 9.677360 8.847243 5.744918 6.550924 7.936172 6.212427 2.455720 3.812204 1.424652 2.814321 1.404838 2.437626 0.000000 12.270179 6.662689 11.070047 10.152739 8.743588 10.865710 11.715378 10.577730 8.060281 8.981280 10.347951 8.695249 4.384377 5.855283 1.517961 3.857996 3.853880 2.559811 2.556409 0.000000 2.468437 5.845654 1.107677 2.135217 3.380559 2.678508 2.156999 2.164328 4.579480 4.864597 4.066170 6.351357 7.635677 6.207169 10.447411 8.265141 8.601493 9.661309 9.943284 11.948813 0.000000 4.570121 2.730529 2.795760 2.160244 1.095208 3.406320 3.651281 2.625418 2.173125 3.449924 3.891215 4.729281 4.046279 2.735423 6.786395 4.705070 5.054939 6.061925 6.330035 8.274299 3.721316 0.000000 3.991844 5.460323 2.202947 2.812298 3.368281 3.681746 1.106231 2.827228 4.511083 5.095636 4.730205 6.488451 7.063632 5.870217 9.613130 7.784632 7.786646 9.028923 9.025017 11.028656 3.087066 3.346429 0.000000 3.989359 6.837418 2.201925 3.494473 4.458762 4.216294 1.106304 2.772789 5.740233 6.199565 5.531401 7.670872 8.449161 7.173597 11.070396 9.051626 9.310607 10.349597 10.570459 12.505078 2.502904 4.468246 1.792231 0.000000 2.678997 6.111826 2.204866 2.764173 3.885014 2.972092 1.103350 3.512748 4.880874 4.993888 4.158719 6.377707 8.088727 6.754570 10.794866 8.938428 8.760928 10.248900 10.088874 12.258370 2.493803 4.295912 1.793062 1.790093 0.000000 4.582180 5.115921 2.207490 2.818167 3.019449 4.045369 3.524136 1.105512 4.312410 5.220024 5.080898 6.635327 6.177362 4.919611 8.802996 6.435738 7.400565 7.796650 8.601906 10.249877 2.553787 2.651658 3.835594 3.805384 4.379706 0.000000 4.851818 6.387325 2.183650 3.517901 4.078036 4.688629 2.798254 1.105289 5.496799 6.318196 5.954269 7.811104 7.510957 6.294124 10.062755 7.777571 8.660284 9.086913 9.845129 11.479130 2.466738 3.699048 3.203269 2.566065 3.792006 1.790037 0.000000 4.952123 4.938212 2.207429 2.915552 2.901512 4.315076 2.794681 1.106578 4.271216 5.339407 5.328979 6.757261 5.916886 4.778532 8.422550 6.238816 7.015964 7.524091 8.172516 9.834084 3.099262 2.215644 2.622083 3.090921 3.828060 1.792096 1.779808 0.000000 2.709385 4.600673 4.733828 3.464549 3.895570 2.178619 5.252594 5.997700 3.434222 2.168326 1.099019 2.748618 7.007540 5.731990 9.670991 8.205457 7.298943 9.443565 8.663047 11.118489 4.767131 4.990158 5.560487 6.242502 4.727323 6.049535 6.857716 6.361975 0.000000 5.762579 2.652573 6.401576 4.902547 4.153219 4.541774 6.905161 7.129724 2.787203 2.162233 3.343074 1.104082 4.552784 3.873043 6.686994 5.947084 4.254611 6.867118 5.465169 7.998322 6.963474 4.869645 6.635792 8.006557 6.746453 7.083132 8.203923 6.964383 3.628320 0.000000 5.614435 3.002544 6.434708 4.918502 4.272863 4.450507 7.273362 7.103963 2.952182 2.176093 3.212897 1.106208 4.794019 3.988002 7.036463 6.021932 4.797916 7.022078 6.001675 8.373528 6.789660 5.058930 7.227275 8.334269 7.156816 6.815401 8.173901 7.144925 3.402120 1.767508 0.000000 5.006129 3.935176 6.411234 4.918723 4.636431 4.073090 6.950192 7.404688 3.472313 2.175055 2.664912 1.103928 6.072621 5.163898 8.345700 7.403448 5.950899 8.421663 7.175542 9.671527 6.710157 5.593722 6.940404 8.031502 6.576156 7.343510 8.416032 7.495361 2.407370 1.801447 1.789379 0.000000 0.989097 6.077467 3.809609 3.253238 4.395111 1.987452 4.148505 5.274424 4.685008 3.919292 2.513707 4.953466 8.426411 7.006464 11.240639 9.460408 8.969721 10.804264 10.371830 12.738414 3.417503 5.361566 4.851583 4.878911 3.445053 5.503534 5.831219 5.916722 2.329076 5.767201 5.556179 4.731701 0.000000 6.290044 2.122938 4.912793 4.063887 2.757439 4.983285 5.934825 4.496734 2.671576 3.984941 4.952430 4.713887 2.193076 1.111787 4.908429 2.664838 3.491985 4.073653 4.648420 6.401983 5.654844 2.294574 5.618847 6.725121 6.532526 4.040126 5.510380 4.093536 5.959256 4.719000 4.594025 5.780044 6.922008 0.000000 8.667111 4.017930 7.030126 6.388151 5.094469 7.377298 7.978999 6.269845 4.969238 6.234451 7.312370 6.672744 2.180564 2.708493 3.452154 1.097749 3.441306 2.176514 3.912068 4.735029 7.792894 4.411537 7.536538 8.639658 8.700469 5.747508 7.113627 5.689722 8.286117 6.468246 6.378362 7.774380 9.316462 2.398166 0.000000 8.067969 2.595529 7.557355 6.314798 5.013069 6.672272 8.101592 7.650904 3.933506 4.534127 5.921834 4.138203 2.167066 2.729107 3.465121 3.428770 1.094858 3.916881 2.186075 4.741187 8.388840 5.026327 7.516189 9.090899 8.349005 7.508217 8.714888 7.094083 6.587611 3.322529 4.123475 5.079434 8.386172 3.822931 4.334172 0.000000 11.019240 5.853709 9.436438 8.750819 7.396284 9.679515 10.259114 8.669811 7.063693 8.227664 9.451652 8.349757 3.451101 4.674012 2.176732 2.174018 3.918768 1.096571 3.434135 2.765975 10.250481 6.733625 9.688185 10.920430 10.965653 8.206559 9.472139 7.981714 10.362395 7.920074 7.987562 9.433669 11.621111 4.750507 2.500378 5.013403 0.000000 10.569256 4.995792 9.851074 8.712034 7.354141 9.167683 10.370443 9.730922 6.389670 7.038652 8.434612 6.513485 3.447393 4.695386 2.180470 3.911701 2.168253 3.431967 1.097381 2.752982 10.726374 7.165208 9.687536 11.296927 10.704474 9.537955 10.742757 9.051588 9.073723 5.657252 6.341113 7.380504 10.903775 5.617009 5.009448 2.518980 4.341314 0.000000 12.633190 7.047971 11.424798 10.522111 9.120545 11.233560 11.936604 10.974108 8.442018 9.349253 10.712822 9.049241 4.895255 6.343314 2.178999 4.526205 4.189974 3.319739 2.849727 1.106117 12.356496 8.644816 11.173415 12.723979 12.456661 10.747921 11.864498 10.163687 11.475494 8.254513 8.839759 9.991681 13.100686 6.964518 5.439619 4.952014 3.578891 2.756178 0.000000 12.809347 7.295280 11.427555 10.613718 9.212442 11.420371 12.114268 10.796459 8.654396 9.665661 10.999911 9.488783 4.904454 6.346522 2.180631 4.077129 4.645328 2.669177 3.476332 1.103410 12.296763 8.647095 11.438759 12.840038 12.734094 10.423933 11.638602 10.042435 11.819385 8.855097 9.136266 10.500627 13.330564 6.730255 4.761088 5.620067 2.414405 3.823157 1.786311 0.000000 12.692942 7.055119 11.685732 10.675433 9.273721 11.282186 12.389109 11.267717 8.465056 9.260317 10.652503 8.812585 4.889578 6.336248 2.177795 4.484506 4.225397 3.266874 2.904951 1.106893 12.519656 8.902734 11.747155 13.223356 12.877590 10.888212 12.206817 10.587308 11.349027 8.127026 8.396364 9.739357 13.094806 6.937935 5.379833 5.007925 3.494722 2.861670 1.778343 1.784882 0.000000 C18H21NO 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 0 246.19869999999986 AuxInfo=1/0/N:7,8,20,12,18,19,16,17,11,5,14,3,15,10,13,4,9,6,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41ON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s3;s2s5;s9;s6s10;s10;;s2s13;;s13;s13;s15s16;s15s17;s15;s3;s5;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;s14;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7092200 0.1313498 0.1147405 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= 13203 NPrTT= 66913 LenC2= 11014 LenP2D= 34607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.36D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -827.007044803103 -827.145432407246 -0.138387604143 -827.357067173404 -0.211634766159 -827.361150341852 -0.004083168447 -827.373928167681 -0.012777825829 -827.375752858236 -0.001824690555 -827.375863062755 -0.000110204518 -827.375873678669 -0.000010615915 -827.375876796895 -0.000003118226 -827.375892316162 -0.000015519267 -827.375898085396 -0.000005769233 -827.375897494585 0.000000590811 -827.375898197280 -0.000000702696 -827.375898203735 -0.000000006454 -827.375898204241 -0.000000000507 -827.375898204337 -0.000000000096 -827.375898204380 -0.000000000043 -827.375898204 17 8.230513869991e+02 -4.721593311992e+03 1.672177573938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 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= 710000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.33D+03 2.89D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.26D+02 3.68D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.93D-01 9.03D-02. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.27D-04 1.23D-03. 71 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.69D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.92D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.74D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 571 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.546 -20.343 209.874 5.165 15.227 121.222 746.584 -66.797 401.167 12.749 51.308 206.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4515.700S 2017-12-15T04:33:45.000+01:00 -18.79181 -13.99241 -9.96061 -9.93717 -9.92563 -9.91943 -9.91250 -9.91186 -9.90837 -9.90591 -9.90487 -9.90341 -9.90218 -9.90195 -9.89989 -9.89829 -9.89459 -9.88159 -9.87814 -9.87208 -0.96778 -0.84851 -0.78121 -0.76903 -0.72566 -0.70836 -0.67765 -0.67450 -0.66534 -0.63134 -0.61455 -0.60503 -0.57947 -0.55179 -0.54348 -0.53424 -0.50903 -0.49722 -0.47493 -0.45261 -0.44410 -0.42664 -0.40612 -0.39997 -0.38952 -0.38451 -0.37873 -0.37518 -0.37400 -0.37119 -0.36066 -0.35970 -0.35168 -0.34350 -0.33858 -0.33531 -0.33081 -0.32548 -0.31333 -0.31015 -0.30874 -0.29789 -0.29458 -0.29095 -0.28000 -0.27711 -0.26549 -0.22669 -0.22344 -0.21124 -0.20357 -0.17144 -0.08287 -0.03758 -0.02921 -0.01409 0.01695 0.03206 0.08757 0.09313 0.09535 0.10028 0.10207 0.10776 0.11160 0.11666 0.13084 0.13422 0.13648 0.14510 0.14910 0.15483 0.15700 0.16025 0.16046 0.16816 0.17373 0.17902 0.18076 0.18524 0.18789 0.18953 0.19339 0.19732 0.20372 0.21215 0.22270 0.22420 0.23094 0.23480 0.24503 0.24969 0.25132 0.25920 0.26474 0.26809 0.27047 0.27740 0.29121 0.29855 0.30240 0.30822 0.31804 0.32762 0.33077 0.33403 0.33824 0.34293 0.34892 0.35056 0.35556 0.36555 0.37111 0.37337 0.37847 0.38863 0.39007 0.39348 0.39665 0.39919 0.40418 0.41048 0.41548 0.41925 0.43126 0.43382 0.43623 0.44648 0.45293 0.45773 0.46135 0.47239 0.47749 0.49112 0.50301 0.50877 0.52015 0.53796 0.54165 0.54886 0.56404 0.56977 0.57733 0.59938 0.61608 0.63095 0.63641 0.65189 0.66123 0.66877 0.68684 0.71358 0.71938 0.72362 0.72831 0.75600 0.75999 0.77930 0.82099 0.85062 0.87186 0.87951 0.89773 0.90518 0.91600 0.93872 0.95084 0.95478 0.97801 0.99438 1.00369 1.02489 1.03190 1.04532 1.04753 1.05713 1.06353 1.08084 1.08226 1.09208 1.09484 1.10055 1.11072 1.12537 1.14058 1.14622 1.16154 1.18397 1.19364 1.20789 1.22902 1.26045 1.28934 1.30557 1.31861 1.34072 1.37230 1.41337 1.44600 1.46059 1.53303 1.74754 22.30356 22.34885 22.51825 22.55173 22.57459 22.58351 22.59014 22.62980 22.64426 22.64631 22.64761 22.68080 22.69019 22.71229 22.71866 22.73524 22.78580 22.81753 31.57367 41.52693 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 41 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 H H -0.439792 -0.064614 -0.173504 0.394850 -0.518543 0.113869 -0.699334 -0.725482 0.052789 0.394727 -0.599290 -0.811417 0.445871 -0.391960 0.440022 -0.370985 -0.383109 -0.424762 -0.346886 -0.807798 0.231997 0.246414 0.209719 0.206955 0.245960 0.222664 0.218784 0.202535 0.221375 0.250920 0.235990 0.209292 0.355348 0.215568 0.224752 0.267928 0.230454 0.229165 0.231380 0.224690 0.233459 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 O N C C C C C C C C C C C C C C C C C C -0.084444 -0.064614 0.058492 0.394850 -0.272129 0.113869 -0.036700 -0.081499 0.052789 0.394727 -0.377916 -0.115215 0.445871 -0.176392 0.440022 -0.146233 -0.115182 -0.194307 -0.117722 -0.118268 0.00000 2.61301393e-01 1.74178697e-01 -2.31183688e-01 4.14546240e+02 -2.03427066e+01 2.09873513e+02 5.16459148e+00 1.52274216e+01 1.21221665e+02 -9.9219 -5.0884 -0.0007 -0.0004 0.0003 2.2035 18.4099 27.6032 30.9196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3085 27.2700 30.8184 40.4355 50.4337 78.2760 102.7303 104.0668 124.2499 177.5690 187.6680 202.5145 215.2366 227.9192 236.7296 255.7046 277.6614 311.3016 321.1199 344.9567 351.0368 361.6517 405.4750 411.2371 423.1207 441.3255 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