Gaussian 09 GINC-KIMIK2160 CBGUSER 000122404 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,13,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6386.inp" -scrdir="/scratch/" chk=000122404.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000122404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 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 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 37 3 4 13 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 35 36 1.4137 0.9724 1.5471 1.5468 1.5326 1.0992 1.5366 1.0981 1.0939 1.5339 1.0982 1.0925 1.5361 1.0924 1.0983 1.5376 1.0898 1.0979 1.5361 1.0971 1.0971 1.5385 1.0982 1.0958 1.5297 1.0975 1.0912 1.5361 1.0958 1.0983 1.5297 1.0894 1.0978 1.0972 1.0977 1.0948 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 1 1 1 2 2 35 1 2 2 2 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 37 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 2 35 36 35 36 36 107.7983 114.3348 109.7421 106.696 110.8164 107.2064 107.7285 114.4519 109.1817 110.1506 106.5607 111.4116 104.5231 114.981 108.7918 108.8891 108.2312 110.5726 104.8761 114.0575 112.1791 107.7341 110.0206 107.5801 104.7065 113.2586 111.234 108.0492 110.2923 108.4566 105.1634 115.6295 108.4084 108.8336 108.6677 108.5667 106.346 113.3218 107.0354 112.2264 107.3895 110.6203 105.7722 113.4511 108.1823 109.6841 108.3341 111.2665 105.5619 115.4867 111.0768 107.5505 110.2874 106.4473 105.3453 114.1728 111.6316 108.1554 108.7308 108.1934 105.5463 116.9505 108.4453 108.0402 109.0529 107.8008 106.0182 108.2941 108.5616 108.2083 111.5297 111.7858 108.3603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 37 37 37 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 35 36 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 1 35 36 1 35 36 1 35 36 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 -62.2501 58.9978 176.4009 -62.2092 178.4697 64.235 172.573 53.2519 -60.9829 56.1238 -63.1973 -177.4321 -61.5337 176.9254 63.1566 63.1158 -58.425 -172.1938 -179.5764 58.8828 -54.886 -60.4667 -179.8627 58.6478 172.3176 52.9216 -68.5679 55.3302 -64.0658 174.4447 137.9466 12.0108 -102.7102 -101.2714 132.7928 18.0718 12.1583 -113.7775 131.5015 157.8373 32.9483 -81.998 -80.3179 154.7931 39.8468 34.034 -90.8551 154.1987 -65.5685 172.1673 56.8955 61.4931 -60.7712 -176.043 175.0013 52.737 -62.5348 -125.0052 116.7987 1.1843 0.391 -117.8051 126.5805 115.0623 -3.1337 -118.7481 -62.757 177.0193 62.3488 59.3692 -60.8545 -175.5251 174.6375 54.4138 -60.2568 98.5746 -27.9642 -142.7575 -143.4349 90.0264 -24.767 -28.4631 -155.0019 90.2048 171.7759 47.9515 -67.7365 -68.0865 168.089 52.4011 47.5242 -76.3003 168.0118 -55.2316 -178.9855 66.523 71.7064 -52.0475 -166.539 -174.5087 61.7374 -52.7541 -64.6091 58.8344 173.5115 60.7613 -175.7953 -61.1181 174.9246 -61.632 53.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39126 LenC2= 7638 LenP2D= 25728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.88D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00279 0.00293 0.00344 0.00390 0.00532 0.00729 0.00832 0.00898 0.01016 0.01620 0.02038 0.03140 0.03188 0.03233 0.03298 0.03461 0.03702 0.03807 0.04066 0.04262 0.04472 0.04583 0.04685 0.04695 0.04722 0.04738 0.04774 0.04787 0.04929 0.05029 0.05469 0.05716 0.05790 0.06200 0.06768 0.08191 0.08606 0.08640 0.08660 0.08703 0.08719 0.08775 0.08803 0.08815 0.08947 0.09091 0.10278 0.11821 0.12420 0.12477 0.12525 0.12554 0.12683 0.12840 0.13100 0.13932 0.14004 0.14656 0.15967 0.17218 0.20298 0.21388 0.21990 0.22163 0.22315 0.23085 0.24505 0.27048 0.27820 0.27964 0.28198 0.28594 0.28753 0.28919 0.29041 0.29250 0.29632 0.30122 0.31012 0.33446 0.33823 0.33872 0.33877 0.33895 0.33912 0.33915 0.33941 0.33953 0.33956 0.33995 0.34007 0.34042 0.34147 0.34170 0.34301 0.34402 0.34537 0.34611 0.34743 0.35113 0.35729 0.35841 0.41324 0.52643 RFO step: Lambda=-6.63326047D-07. 1 2 3 0.00196625 0.00000233 0.00000000 0.00000133 0.00000018 0.00000018 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 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 D109 D110 D111 2.78811 1.87281 2.94007 2.94694 2.92171 2.10759 2.94201 2.09130 2.09283 2.93273 2.09746 2.09115 2.93773 2.09112 2.09363 2.95734 2.08775 2.09338 2.93589 2.09772 2.09656 2.95176 2.09196 2.09682 2.92435 2.09672 2.09238 2.93935 2.09520 2.09534 2.92815 2.08984 2.09782 2.09822 2.09759 2.10170 2.08502 1.89026 1.98387 1.93457 1.87839 1.93294 1.85831 1.86971 2.00561 1.88093 1.89423 1.92017 1.91616 1.83905 2.01448 1.90144 1.88902 1.90991 1.89920 1.84192 1.99763 1.92141 1.90932 1.89567 1.89150 1.84164 2.00557 1.90250 1.90500 1.88965 1.91298 1.84092 2.00885 1.89647 1.90016 1.89854 1.89737 1.85656 2.00247 1.90395 1.91355 1.89187 1.90272 1.84242 1.99296 1.89783 1.90646 1.90177 1.91485 1.84400 2.02198 1.90074 1.90592 1.91879 1.86447 1.84343 2.01086 1.91574 1.89494 1.89428 1.89539 1.84544 2.03894 1.88903 1.88478 1.90307 1.88635 1.85312 1.97051 1.92668 1.81325 1.92073 1.93703 1.89188 -1.04086 1.11720 -3.14096 -1.12103 3.01474 1.03137 2.97169 0.82428 -1.15909 0.93238 -1.21503 3.08479 -1.07702 3.04995 1.05539 1.11431 -1.04191 -3.03647 3.14116 0.98495 -1.00961 -1.08886 3.03300 0.93884 2.97557 0.81424 -1.27992 0.95579 -1.20554 2.98349 2.41976 0.27890 -1.73725 -1.73715 2.40517 0.38902 0.27910 -1.86177 2.40527 2.75520 0.63107 -1.37137 -1.37624 2.78282 0.78038 0.62824 -1.49588 2.78486 -1.11898 3.03083 1.01570 1.03578 -1.09759 -3.11273 3.02831 0.89494 -1.12019 -2.12383 2.03340 0.02372 0.00726 -2.11870 2.15481 2.00698 -0.11897 -2.12865 -1.08461 3.07090 1.06654 1.04765 -1.08003 -3.08438 3.06240 0.93472 -1.06964 1.67679 -0.49623 -2.50119 -2.47388 1.63629 -0.36867 -0.47657 -2.64959 1.62864 3.01591 0.87168 -1.13779 -1.14176 2.99719 0.98772 0.86930 -1.27493 2.99879 -0.97075 -3.12560 1.15844 1.19291 -0.96194 -2.96108 -3.09817 1.03016 -0.96898 -1.13208 1.01555 3.02273 1.02354 -3.11201 -1.10482 3.02185 -1.11370 0.89348 -0.00026 0.00004 -0.00004 -0.00001 0.00008 0.00004 0.00007 0.00006 0.00003 0.00003 0.00010 0.00001 0.00001 0.00007 0.00008 0.00002 -0.00003 0.00004 0.00002 0.00006 0.00005 -0.00002 0.00003 0.00004 0.00000 0.00007 0.00000 0.00004 0.00004 0.00004 0.00009 0.00000 0.00008 0.00005 0.00003 0.00011 0.00006 0.00005 0.00007 0.00005 -0.00006 -0.00011 0.00000 0.00003 -0.00008 0.00001 0.00005 0.00007 -0.00001 -0.00003 0.00004 0.00003 -0.00004 -0.00004 0.00001 0.00001 -0.00005 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00006 0.00004 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00005 0.00002 0.00001 0.00015 -0.00003 0.00000 -0.00011 -0.00005 0.00004 0.00006 0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00007 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 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0.00121 0.00077 0.00092 0.00125 0.00081 0.00096 0.00137 0.00093 0.00108 -0.00185 -0.00184 -0.00199 -0.00197 -0.00196 -0.00211 -0.00189 -0.00188 -0.00203 -0.00218 -0.00154 -0.00164 -0.00168 -0.00104 -0.00114 -0.00178 -0.00114 -0.00124 0.00132 0.00144 0.00121 0.00112 0.00124 0.00101 0.00130 0.00142 0.00119 0.00064 0.00043 0.00042 0.00013 -0.00008 -0.00009 0.00024 0.00003 0.00002 0.00181 0.00172 0.00171 0.00173 0.00164 0.00163 0.00188 0.00178 0.00177 -0.00108 -0.00078 -0.00077 -0.00076 -0.00046 -0.00045 -0.00081 -0.00051 -0.00050 -0.00026 0.00004 0.00001 -0.00006 0.00013 0.00009 0.00017 0.00015 0.00010 0.00008 0.00025 -0.00001 -0.00005 0.00011 0.00022 0.00005 -0.00007 0.00012 0.00008 0.00013 0.00009 -0.00010 0.00009 0.00002 -0.00004 0.00018 0.00003 0.00012 0.00005 0.00010 0.00023 0.00000 0.00019 0.00011 0.00008 0.00023 0.00013 0.00013 0.00059 0.00022 -0.00028 -0.00059 -0.00006 0.00011 0.00002 0.00013 0.00009 0.00014 -0.00013 -0.00027 0.00003 0.00013 -0.00012 -0.00021 0.00020 -0.00002 -0.00030 0.00007 0.00001 0.00023 -0.00005 0.00006 0.00012 -0.00008 0.00000 -0.00016 -0.00003 0.00017 0.00032 0.00015 -0.00033 0.00000 -0.00012 -0.00005 -0.00015 -0.00022 0.00021 0.00019 -0.00014 0.00015 -0.00019 -0.00009 0.00010 -0.00034 0.00038 0.00016 -0.00037 0.00010 0.00004 0.00011 0.00006 0.00008 0.00005 0.00016 -0.00019 0.00005 -0.00008 0.00000 0.00004 0.00032 -0.00029 -0.00020 0.00013 -0.00001 0.00067 -0.00040 0.00046 -0.00066 -0.00007 0.00004 0.00451 0.00383 0.00394 0.00205 0.00175 0.00196 0.00221 0.00192 0.00212 0.00212 0.00183 0.00204 -0.00180 -0.00164 -0.00162 -0.00154 -0.00138 -0.00136 -0.00175 -0.00159 -0.00157 -0.00096 -0.00042 0.00001 -0.00144 -0.00090 -0.00047 -0.00111 -0.00057 -0.00015 -0.00081 -0.00096 -0.00108 -0.00052 -0.00067 -0.00079 -0.00085 -0.00099 -0.00111 -0.00081 -0.00062 -0.00077 -0.00079 -0.00059 -0.00075 -0.00082 -0.00063 -0.00078 0.00065 0.00031 0.00047 0.00072 0.00038 0.00053 0.00088 0.00054 0.00069 -0.00143 -0.00140 -0.00157 -0.00158 -0.00154 -0.00172 -0.00148 -0.00145 -0.00162 -0.00175 -0.00112 -0.00132 -0.00133 -0.00070 -0.00089 -0.00145 -0.00082 -0.00102 0.00135 0.00139 0.00121 0.00110 0.00114 0.00096 0.00130 0.00134 0.00117 0.00029 0.00006 0.00007 -0.00020 -0.00043 -0.00042 0.00000 -0.00023 -0.00021 0.00150 0.00147 0.00146 0.00145 0.00141 0.00141 0.00164 0.00160 0.00160 -0.00102 -0.00071 -0.00076 -0.00073 -0.00043 -0.00048 -0.00074 -0.00044 -0.00049 2.78785 1.87285 2.94009 2.94688 2.92183 2.10767 2.94218 2.09145 2.09293 2.93281 2.09772 2.09114 2.93768 2.09123 2.09386 2.95740 2.08767 2.09350 2.93597 2.09785 2.09665 2.95166 2.09204 2.09684 2.92431 2.09690 2.09241 2.93948 2.09525 2.09544 2.92837 2.08983 2.09801 2.09833 2.09766 2.10194 2.08516 1.89039 1.98446 1.93478 1.87811 1.93235 1.85825 1.86982 2.00563 1.88106 1.89432 1.92031 1.91602 1.83877 2.01450 1.90158 1.88890 1.90970 1.89940 1.84190 1.99734 1.92149 1.90933 1.89590 1.89144 1.84170 2.00569 1.90242 1.90500 1.88949 1.91294 1.84109 2.00917 1.89662 1.89983 1.89854 1.89725 1.85651 2.00232 1.90373 1.91376 1.89206 1.90257 1.84258 1.99277 1.89775 1.90656 1.90143 1.91522 1.84416 2.02161 1.90084 1.90596 1.91891 1.86453 1.84351 2.01090 1.91590 1.89476 1.89433 1.89531 1.84544 2.03899 1.88936 1.88448 1.90287 1.88648 1.85311 1.97117 1.92628 1.81372 1.92007 1.93696 1.89192 -1.03635 1.12102 -3.13702 -1.11899 3.01649 1.03333 2.97390 0.82620 -1.15697 0.93450 -1.21320 3.08682 -1.07883 3.04830 1.05376 1.11277 -1.04329 -3.03783 3.13942 0.98336 -1.01118 -1.08981 3.03258 0.93885 2.97413 0.81334 -1.28039 0.95467 -1.20612 2.98334 2.41895 0.27794 -1.73833 -1.73767 2.40450 0.38823 0.27825 -1.86276 2.40415 2.75439 0.63046 -1.37214 -1.37703 2.78223 0.77963 0.62742 -1.49651 2.78408 -1.11833 3.03114 1.01616 1.03649 -1.09722 -3.11220 3.02919 0.89548 -1.11950 -2.12526 2.03200 0.02215 0.00569 -2.12024 2.15309 2.00550 -0.12043 -2.13028 -1.08636 3.06978 1.06523 1.04632 -1.08073 -3.08528 3.06095 0.93390 -1.07065 1.67814 -0.49484 -2.49997 -2.47278 1.63743 -0.36771 -0.47527 -2.64824 1.62981 3.01620 0.87174 -1.13772 -1.14197 2.99676 0.98731 0.86930 -1.27515 2.99858 -0.96925 -3.12413 1.15990 1.19436 -0.96052 -2.95967 -3.09653 1.03177 -0.96738 -1.13310 1.01484 3.02197 1.02281 -3.11243 -1.10530 3.02111 -1.11414 0.89300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000038 0.008524 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.783165e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 37 3 4 13 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 35 36 1.4754 0.991 1.5558 1.5595 1.5461 1.1153 1.5568 1.1067 1.1075 1.5519 1.1099 1.1066 1.5546 1.1066 1.1079 1.565 1.1048 1.1078 1.5536 1.1101 1.1094 1.562 1.107 1.1096 1.5475 1.1095 1.1072 1.5554 1.1087 1.1088 1.5495 1.1059 1.1101 1.1103 1.11 1.1122 1.1033 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 13 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 1 1 1 2 2 35 1 2 2 2 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 37 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 2 35 36 35 36 36 108.3039 113.6675 110.8425 107.6239 110.7493 106.4734 107.1263 114.9127 107.7695 108.5313 110.0178 109.7878 105.3696 115.4209 108.9448 108.233 109.4299 108.816 105.5344 114.4559 110.0888 109.396 108.6137 108.3747 105.518 114.9107 109.0055 109.1486 108.2689 109.6055 105.4769 115.0984 108.6596 108.871 108.7781 108.7111 106.3732 114.7331 109.0883 109.6385 108.3959 109.0176 105.563 114.1879 108.7378 109.2322 108.9633 109.7126 105.6537 115.851 108.9046 109.201 109.9388 106.8261 105.6205 115.2136 109.7641 108.5723 108.534 108.5976 105.7358 116.8227 108.2335 107.9897 109.0376 108.08 106.1761 112.9016 110.3904 103.8919 110.0498 110.9834 108.3968 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 37 37 37 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 35 36 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 1 35 36 1 35 36 1 35 36 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 -59.6369 64.0106 -179.964 -64.2303 172.7321 59.0934 170.2653 47.2278 -66.4109 53.4214 -69.6161 176.7452 -61.7088 174.7492 60.4692 63.8451 -59.6969 -173.9769 179.9754 56.4334 -57.8466 -62.3869 173.7778 53.7916 170.4875 46.6522 -73.3339 54.7626 -69.0726 170.9412 138.6423 15.9796 -99.5373 -99.5314 137.806 22.2891 15.9911 -106.6716 137.8116 157.8611 36.1578 -78.5735 -78.8527 159.4439 44.7126 35.9955 -85.7078 159.5609 -64.113 173.6539 58.1951 59.3456 -62.8875 -178.3463 173.5096 51.2765 -64.1823 -121.6863 116.5054 1.3592 0.416 -121.3923 123.4615 114.9916 -6.8167 -121.9629 -62.1434 175.9497 61.1084 60.026 -61.8809 -176.7222 175.4626 53.5557 -61.2856 96.0727 -28.4319 -143.3075 -141.7429 93.7524 -21.1232 -27.3055 -151.8101 93.3143 172.7988 49.9436 -65.1905 -65.4183 171.7265 56.5924 49.8073 -73.0479 171.818 -55.6198 -179.0837 66.3738 68.349 -55.1149 -169.6573 -177.5121 59.024 -55.5184 -64.8636 58.1867 173.1898 58.6448 -178.3048 -63.3018 173.1393 -63.8103 -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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,13,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389065 0.000000 2.870497 1.547066 0.000000 3.757633 1.546837 2.599678 0.000000 4.240741 2.592787 1.536599 3.171739 0.000000 4.440079 2.598030 3.173786 1.533933 3.852914 0.000000 5.415394 3.839589 2.577863 4.134414 1.536148 4.329818 0.000000 5.950764 3.929250 4.391269 2.565165 4.655189 1.537644 4.841588 0.000000 5.977495 4.174160 3.204875 3.978538 2.600131 3.674538 1.536092 3.835485 0.000000 6.808147 4.835951 4.828153 3.720548 4.877714 2.569930 4.565682 1.538523 3.212407 0.000000 6.593523 4.425577 3.917088 3.747270 3.162364 3.521357 2.563186 3.160500 1.529726 2.613364 0.000000 7.371391 5.222909 4.949797 4.225552 4.517476 3.519484 3.935108 2.600129 2.568365 1.536129 1.529706 0.000000 1.413723 1.532586 2.518735 2.535049 3.915781 3.112521 5.034989 4.616575 5.280131 5.585401 5.688931 6.280108 0.000000 2.576821 1.099188 2.139794 2.146356 2.769077 3.507846 4.234354 4.681820 4.816751 5.662010 4.942526 5.882645 2.140790 0.000000 2.463182 2.171571 1.098141 3.530319 2.128138 4.154172 3.127683 5.452314 4.024848 5.875038 4.900271 5.989403 2.692517 2.478732 0.000000 3.264603 2.180793 1.093852 2.888408 2.187433 2.893442 2.603150 4.103333 2.826125 4.313605 3.769625 4.590001 2.767589 3.056031 1.733458 0.000000 3.997814 2.166395 3.526590 1.098228 4.138450 2.147818 5.198127 2.960038 5.044502 4.358551 4.661886 4.985595 2.748208 2.451355 4.325954 3.878335 0.000000 4.533083 2.163422 2.860258 1.092486 2.858912 2.173525 3.767102 2.650038 3.648751 3.648348 3.120794 3.772797 3.468931 2.424038 3.847379 3.286553 1.736571 0.000000 4.661318 2.631441 2.195826 2.788338 1.092352 3.681828 2.168398 4.262233 2.871069 4.648322 2.861132 4.202573 4.135636 2.618288 2.948604 2.899199 3.646617 2.151351 0.000000 4.383443 3.167615 2.143734 4.010557 1.098327 4.862222 2.141323 5.715998 3.509441 5.969679 4.104084 5.532447 4.384405 3.028054 2.208893 2.949303 4.864946 3.689585 1.734564 0.000000 4.319923 2.696965 2.736834 2.179824 3.488600 1.089839 3.714135 2.171280 3.015206 2.554758 3.288091 3.405275 3.167563 3.732760 3.673142 2.130974 3.033232 2.730744 3.608117 4.518176 0.000000 4.359230 3.005939 3.799892 2.145211 4.740231 1.097904 5.291657 2.153754 4.662313 3.247893 4.593317 4.437937 2.977603 3.923147 4.632487 3.462984 2.328921 3.026033 4.636332 5.687385 1.737558 0.000000 6.296782 4.666431 3.498785 4.885603 2.151241 5.196662 1.097118 5.519280 2.154550 5.175642 2.791703 4.254927 5.966486 4.878710 3.964938 3.674968 5.896461 4.318550 2.487121 2.400700 4.684431 6.213580 0.000000 5.403522 4.267203 2.790944 4.815485 2.156742 4.903927 1.097115 5.572915 2.153241 5.214806 3.489756 4.716306 5.228992 4.719418 3.020757 2.625070 5.889805 4.633343 3.063497 2.471674 4.116240 5.752286 1.756372 0.000000 6.434993 4.622354 5.259340 3.240281 5.679800 2.135342 5.906224 1.098158 4.865209 2.140770 4.209902 3.427052 5.042035 5.380370 6.274843 4.924424 3.331948 3.501765 5.292610 6.728565 2.855571 2.207703 6.610800 6.586784 0.000000 6.288393 4.075030 4.642217 2.588283 4.647948 2.199932 4.949128 1.095756 4.084272 2.180631 3.072183 2.675547 4.985399 4.603439 5.722304 4.589217 2.834779 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5.695727 7.057514 3.497360 3.864760 6.161191 6.241042 2.243371 2.691432 4.494616 3.842587 1.744759 0.000000 6.024755 3.720263 3.506948 2.935591 2.778391 3.072361 2.750430 2.838690 2.180748 2.862495 1.089446 2.144111 5.082366 4.106999 4.534924 3.609942 3.774970 2.138639 2.169314 3.716375 3.112697 4.163619 3.022054 3.783975 3.914090 2.504696 3.059117 2.643358 3.375918 3.796957 0.000000 7.425427 5.255622 4.662677 4.645309 3.610492 4.580307 2.850592 4.128868 2.142813 3.522138 1.097761 2.143290 6.609370 5.622188 5.562302 4.630215 5.515229 3.866895 3.240527 4.362941 4.374964 5.661251 2.639096 3.789995 5.147135 3.865123 2.400506 3.056003 3.940699 4.262055 1.741563 0.000000 8.114159 6.083352 5.614661 5.207192 5.143960 4.384638 4.265963 3.518724 2.801224 2.151780 2.153999 1.097222 7.083494 6.789784 6.588715 5.126335 6.015149 4.803927 4.979050 6.117451 4.081257 5.240105 4.509524 4.892036 4.228100 3.725594 2.660376 3.022698 2.438494 2.443235 3.046614 2.472072 0.000000 8.040026 5.774406 5.684962 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0.72495 0.61043 0.89246 0.89742 0.88737 0.12077 0.11753 0.15325 1.17429 0.81422 0.72653 0.60760 0.89253 0.88269 0.89065 0.11961 0.14323 0.18009 1.17424 0.81420 0.72446 0.61247 0.90244 0.89060 0.88879 0.10598 0.09519 0.15990 1.17428 0.81420 0.72603 0.61357 0.88862 0.87227 0.90628 0.16873 0.08986 0.16464 1.17434 0.81417 0.74360 0.60469 0.79907 0.85965 0.95795 0.11126 0.10217 0.23988 0.52304 0.27958 0.51651 0.24856 0.52144 0.28218 0.51951 0.27315 0.52308 0.28000 0.52309 0.27613 0.52081 0.27630 0.52439 0.26430 0.52148 0.25984 0.51964 0.29062 0.51984 0.27568 0.52121 0.28071 0.51935 0.27825 0.51939 0.28111 0.52420 0.27082 0.52050 0.26704 0.52061 0.28057 0.52567 0.26355 0.51951 0.28554 0.51940 0.28833 0.52018 0.27823 0.52478 0.27956 0.52245 0.24534 0.49996 0.16839 -0.7814 -0.4866 -1.6710 1.9078 -87.9340 -82.2473 -83.8286 -0.9427 -8.5318 -0.3615 -3.2641 2.4227 0.8414 -0.9427 -8.5318 -0.3615 -7.6198 -2.6071 1.5826 6.3091 1.7519 -40.4092 0.6962 -0.0923 1.3369 -1.0320 -2580.6485 -1264.1818 -310.4945 10.8888 -176.5027 -1.7782 -2.6887 8.6179 2.4685 -613.6834 -482.4457 -266.1483 1.0747 2.5847 -4.0003 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 0 160.12779999999998 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,13,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.518460 0.000000 3.046099 1.555820 0.000000 3.876442 1.559452 2.607754 0.000000 4.418635 2.623922 1.556847 3.214389 0.000000 4.570116 2.630243 3.197738 1.551935 3.920774 0.000000 5.625768 3.891883 2.616184 4.191063 1.554580 4.413855 0.000000 6.114517 3.999905 4.445120 2.627466 4.756960 1.564959 4.944364 0.000000 6.182324 4.218017 3.227310 4.020161 2.622853 3.742401 1.553608 3.909791 0.000000 7.010637 4.914901 4.884665 3.786972 4.964618 2.633333 4.649826 1.562003 3.272232 0.000000 6.774588 4.451412 3.932160 3.762967 3.197391 3.558021 2.603576 3.211111 1.547499 2.644890 0.000000 7.574162 5.280281 4.992999 4.268511 4.582551 3.575153 4.000635 2.641591 2.615087 1.555437 1.549508 0.000000 1.475403 1.546101 2.553964 2.555524 3.966146 3.155977 5.118131 4.690512 5.361650 5.690625 5.743599 6.367865 0.000000 2.703268 1.115288 2.171442 2.159201 2.798866 3.545141 4.284011 4.758772 4.858694 5.741782 4.963281 5.933936 2.156355 0.000000 2.577974 2.167078 1.106670 3.533436 2.197281 4.145379 3.197438 5.486313 4.058060 5.913897 4.940833 6.039310 2.664918 2.537430 0.000000 3.490167 2.177688 1.107477 2.832335 2.194920 2.835025 2.624065 4.051905 2.793570 4.273280 3.705039 4.544929 2.831502 3.082744 1.760940 0.000000 4.101557 2.188085 3.547623 1.109930 4.174781 2.187799 5.253437 3.032135 5.091859 4.438528 4.671871 5.027477 2.783806 2.450373 4.342020 3.853961 0.000000 4.671393 2.176303 2.839169 1.106590 2.860501 2.177347 3.762908 2.701989 3.619556 3.668553 3.073457 3.758087 3.498119 2.447266 3.854961 3.182435 1.764758 0.000000 4.824217 2.640373 2.198120 2.792509 1.106573 3.702216 2.177013 4.320798 2.857102 4.684495 2.847797 4.215141 4.161305 2.633434 3.020793 2.851670 3.639703 2.120207 0.000000 4.558947 3.198272 2.190169 4.048981 1.107904 4.933157 2.174862 5.821177 3.548594 6.064282 4.146651 5.603163 4.433587 3.049365 2.338589 3.013371 4.888894 3.693463 1.762939 0.000000 4.477563 2.713195 2.726846 2.178482 3.502899 1.104789 3.743186 2.180281 3.029171 2.591325 3.269909 3.422087 3.234527 3.754621 3.629726 2.043623 3.071957 2.677903 3.571171 4.546907 0.000000 4.433066 3.029139 3.801916 2.182547 4.794366 1.107770 5.360741 2.199920 4.721184 3.325929 4.638250 4.510172 2.998223 3.961966 4.578385 3.392769 2.419291 3.067488 4.659112 5.744776 1.760931 0.000000 6.513044 4.725308 3.549841 4.948785 2.180186 5.289327 1.110064 5.633919 2.180884 5.265878 2.844621 4.324861 6.053676 4.930145 4.066542 3.708424 5.949734 4.324481 2.514254 2.435387 4.720316 6.296605 0.000000 5.624492 4.331636 2.843476 4.882806 2.182495 4.995086 1.109450 5.676447 2.179555 5.302570 3.538946 4.789889 5.327163 4.786793 3.091453 2.694310 5.962797 4.641019 3.088751 2.523056 4.160283 5.820574 1.776924 0.000000 6.609432 4.717408 5.336903 3.324118 5.797178 2.192643 6.025146 1.107017 4.957341 2.180991 4.268199 3.475340 5.144998 5.477605 6.324368 4.907000 3.433532 3.575961 5.362441 6.848764 2.916565 2.302040 6.736973 6.710824 0.000000 6.430510 4.116161 4.670327 2.616947 4.720717 2.201699 5.022058 1.109589 4.128089 2.191023 3.091237 2.686931 5.030555 4.646999 5.750912 4.513781 2.861652 2.322227 4.049486 5.715732 2.935869 2.944465 5.543352 5.906578 1.765161 0.000000 7.111546 5.283029 4.189873 5.097713 3.555137 4.664663 2.179966 4.668997 1.109534 3.709733 2.177554 2.904791 6.349620 5.938924 4.898854 3.652309 6.164024 4.701827 3.868349 4.345558 3.876785 5.588823 2.511695 2.455796 5.650541 4.945203 0.000000 5.603544 3.815733 2.904397 3.638100 2.880525 3.066377 2.184708 3.448077 1.107240 2.885804 2.185551 2.797774 4.718446 4.657412 3.728610 2.150748 4.717426 3.543578 3.230551 3.892873 2.161190 3.912415 3.093549 2.512712 4.409044 3.938968 1.766355 0.000000 6.676545 4.839331 4.603711 3.986410 4.871356 2.670979 4.438506 2.188914 3.047504 1.108730 2.977609 2.196560 5.447151 5.791646 5.530190 3.791426 4.760956 4.064887 4.840082 5.969589 2.221835 3.230119 5.196630 4.879182 2.739238 3.058024 3.376685 2.369627 0.000000 7.965512 5.929928 5.974534 4.715919 6.067557 3.488206 5.694781 2.192835 4.254459 1.108805 3.550301 2.155762 6.606105 6.754759 6.992669 5.329240 5.222675 4.621842 5.752475 7.164148 3.551707 3.971651 6.254184 6.323964 2.308270 2.749540 4.523305 3.890954 1.766574 0.000000 6.137822 3.687513 3.470760 2.892619 2.790142 3.046101 2.781492 2.861607 2.185211 2.878647 1.105894 2.171029 5.067013 4.077759 4.534281 3.485446 3.726381 2.049864 2.140760 3.737027 3.028382 4.151770 3.086563 3.818172 3.942919 2.508840 3.090828 2.608398 3.348625 3.845767 0.000000 7.595169 5.261347 4.670601 4.640326 3.622686 4.614559 2.881645 4.180948 2.172882 3.566787 1.110117 2.174973 6.648575 5.610528 5.611469 4.580243 5.492182 3.795271 3.200108 4.377714 4.364836 5.707534 2.676731 3.842103 5.204107 3.875822 2.471325 3.088497 3.972589 4.323305 1.766707 0.000000 8.339361 6.155768 5.670252 5.265755 5.212236 4.458935 4.329987 3.567813 2.849933 2.175540 2.180873 1.110331 7.193366 6.855610 6.647849 5.103972 6.076540 4.798136 4.996542 6.194556 4.120923 5.327506 4.574025 4.964706 4.286883 3.749285 2.697689 3.084591 2.478687 2.455971 3.085994 2.523372 0.000000 8.231381 5.826046 5.728540 4.646095 5.212505 4.115503 4.769916 2.924726 3.539253 2.172080 2.168090 1.109995 6.974034 6.351271 6.809050 5.420153 5.229527 3.997605 4.639230 6.178089 4.215919 5.028368 4.933453 5.665912 3.612129 2.603529 3.846245 3.835788 3.089921 2.428419 2.502199 2.425391 1.775282 0.000000 2.134755 2.192350 3.518687 2.697467 4.801784 3.339080 6.003518 4.752414 6.130960 5.971599 6.289749 6.766773 1.112174 2.553587 3.728486 3.801025 2.466793 3.704125 4.789244 5.283156 3.735969 2.957201 6.896065 6.322533 5.014858 5.017692 7.151979 5.492031 5.860257 6.788528 5.513676 7.202521 7.669352 7.246593 0.000000 2.043493 2.197623 2.762175 2.923131 4.278191 2.953527 5.153604 4.503916 5.189441 5.340008 5.716418 6.176998 1.103346 3.084982 2.892593 2.594379 3.309382 3.919861 4.605971 4.880674 2.806233 2.620461 6.187310 5.239644 4.888123 5.074265 6.077728 4.367878 4.917969 6.201483 5.211212 6.706804 6.897764 6.893616 1.796899 0.000000 0.991048 2.695001 3.362173 4.069733 4.507320 5.040544 5.870923 6.524265 6.570405 7.502674 7.050149 7.950852 2.019262 2.454806 2.891599 4.047750 4.164911 4.736640 4.797424 4.476043 5.067922 4.993837 6.643583 5.955552 7.051135 6.683547 7.545589 6.126493 7.282799 8.479835 6.313425 7.782604 8.774976 8.520710 2.416474 2.873486 0.000000 1.0306197 0.4932440 0.3664158 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= 175 175 175 175 175 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 8001 NPrTT= 39126 LenC2= 7621 LenP2D= 25548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.13D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.724699580888 -545.822271714928 -0.097572134041 -546.106746718776 -0.284475003848 -546.108689606267 -0.001942887491 -546.111194928499 -0.002505322231 -546.111342354937 -0.000147426438 -546.111346206397 -0.000003851460 -546.111290170099 0.000056036297 -546.111290882386 -0.000000712287 -546.111290881123 0.000000001264 -546.111290901214 -0.000000020091 -546.111290901745 -0.000000000531 -546.111290901790 -0.000000000045 -546.111290901793 -0.000000000004 -546.111290902 14 5.439398357113e+02 -3.054073161687e+03 1.071778165894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890806. IVT= 116880 IEndB= 116880 NGot= 2818572288 MDV= 2691549063 LenX= 2691549063 LenY= 2691516938 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07439584e-01 -1.91456836e-01 -6.57423197e-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 8 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 1 1 1 0.029872219 0.015289047 0.026605028 -0.011296223 -0.005802618 0.006264608 0.003549024 0.001002832 -0.005045603 0.007103732 0.004432066 0.002397831 0.000482515 0.005906427 0.001617537 0.006186969 -0.004443573 -0.008001287 -0.000818193 0.000339282 -0.000448272 -0.000760985 -0.006379960 0.012391683 0.000411205 0.004764651 -0.003786829 -0.009460815 -0.003035305 -0.004101773 -0.003840663 0.000310966 0.004045968 -0.002068693 -0.000228722 -0.001389653 -0.015830101 -0.006119161 -0.010532399 0.005219957 0.001398783 -0.008454467 0.007057427 -0.002543994 0.002728795 -0.006277464 -0.003909374 0.006039315 0.003786616 -0.005339994 -0.004892442 -0.007102837 0.005183336 -0.003817548 -0.004191073 -0.006189878 -0.005785319 0.002541973 0.005770737 -0.003487981 -0.001536717 0.007865618 0.004521032 0.004141252 -0.004197106 0.003960352 -0.004297910 0.006112920 -0.004251761 0.003446241 0.004295214 0.005947529 -0.002460782 -0.006759069 -0.001730318 -0.000288198 0.003179217 -0.006989049 -0.005467066 0.003296930 0.004988969 0.004479411 -0.007519103 0.004834034 0.005143090 0.001323096 0.005875540 -0.006690968 -0.003498771 0.002978085 0.008748346 -0.003373430 -0.005582438 -0.003972231 0.005559239 -0.004489956 -0.005908240 0.003076966 0.005257636 -0.004404434 -0.003256223 -0.006021550 -0.003316469 -0.013233484 -0.005568814 -0.000676167 0.001198510 0.005859203 0.008496251 0.005523928 -0.011935687 0.029872219 0.006814896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -546.123465280100 -546.123496732071 -0.000031451972 -546.123496781663 -0.000000049592 -546.123496812876 -0.000000031213 -546.123496817584 -0.000000004708 -546.123496817868 -0.000000000284 -546.123496817899 -0.000000000031 -546.123496817903 -0.000000000005 -546.123496818 8 5.430723289837e+02 -3.027101765189e+03 1.058787445497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890806. IVT= 116880 IEndB= 116880 NGot= 2818572288 MDV= 2691549063 LenX= 2691549063 LenY= 2691516938 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13237 0.85947 0.94824 0.90666 1.08816 1.24312 1.09931 0.35303 0.46303 0.34231 1.17437 0.81408 0.72524 0.57066 0.86200 0.86044 0.87914 0.08597 0.03899 0.08437 1.17429 0.81420 0.72100 0.64506 0.91112 0.86584 0.88075 0.12810 0.11609 0.14123 1.17432 0.81417 0.72167 0.65691 0.88309 0.88837 0.87707 0.11323 0.16689 0.15654 1.17430 0.81423 0.72222 0.64087 0.87236 0.89591 0.88291 0.11894 0.11412 0.16614 1.17430 0.81423 0.72393 0.62948 0.86374 0.90882 0.87939 0.08379 0.17363 0.14490 1.17433 0.81423 0.72411 0.63499 0.86520 0.87936 0.89780 0.08769 0.16318 0.15931 1.17432 0.81422 0.72318 0.64420 0.84628 0.90193 0.89534 0.05747 0.17471 0.15202 1.17430 0.81424 0.72342 0.62553 0.88523 0.88746 0.87928 0.12405 0.11637 0.15131 1.17434 0.81424 0.72506 0.62690 0.88400 0.87362 0.88284 0.11976 0.13974 0.17844 1.17430 0.81422 0.72290 0.62744 0.89390 0.88182 0.87962 0.10921 0.09788 0.15704 1.17433 0.81422 0.72447 0.63207 0.88002 0.86320 0.89907 0.16962 0.08917 0.16154 1.17444 0.81417 0.74184 0.63155 0.76167 0.85762 0.95401 0.09570 0.11952 0.22999 0.51570 0.29153 0.51255 0.25611 0.51612 0.29764 0.51441 0.27962 0.51713 0.29139 0.51739 0.29106 0.51588 0.28332 0.51822 0.28248 0.51665 0.26496 0.51399 0.29922 0.51438 0.28496 0.51661 0.28441 0.51407 0.29062 0.51418 0.29066 0.51770 0.28907 0.51508 0.28106 0.51566 0.28671 0.51932 0.28002 0.51426 0.29442 0.51373 0.29816 0.51465 0.28809 0.51598 0.29259 0.51798 0.25711 0.49154 0.18195 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 O 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 H H H -0.435697 -0.095264 -0.397685 -0.452253 -0.402008 -0.396223 -0.400201 -0.383676 -0.381178 -0.418955 -0.358342 -0.407703 -0.380519 0.192769 0.231342 0.186243 0.205968 0.191485 0.191546 0.200805 0.199305 0.218394 0.186788 0.200667 0.198983 0.195314 0.195157 0.193239 0.203862 0.197629 0.200660 0.191323 0.188108 0.197261 0.191430 0.224908 0.326517 0.00000 -4.17672634e-01 -1.32929040e-01 -6.76929030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0616 -0.3379 -1.7206 2.0498 -89.3058 -82.4997 -84.2717 -0.2215 -8.9017 -0.2319 -3.9467 2.8594 1.0874 -0.2215 -8.9017 -0.2319 -17.6685 -2.0195 1.5345 4.9938 4.9605 -42.5736 0.5788 0.2966 1.0952 -0.0294 -2707.8382 -1299.8681 -315.6098 34.9649 -193.2342 0.8910 -2.6313 10.2573 3.8829 -638.8356 -499.2725 -272.9873 3.8397 1.9019 -3.3095 0 -546.1234968 3.199E-9 7.031E-5 -2.93429,2.1258706,0.8084194,-0.1646463,-6.6182195,-0.172411 C01 [X(C12H24O1)] -0.4176726 -0.132929 -0.676929 @ -0.000168722 -0.000276854 -0.000042871 -0.000228296 0.000045505 0.000013832 0.000092319 -0.000020611 -0.000086749 0.000108183 0.000037567 0.000050231 -0.000086707 0.000030405 0.000003956 0.000007880 -0.000040519 0.000030393 0.000008120 -0.000111546 -0.000048029 -0.000050137 0.000030940 0.000024372 0.000007823 -0.000035667 0.000029946 0.000034431 -0.000029696 -0.000019200 0.000076453 0.000025727 0.000007256 0.000013947 -0.000046844 0.000001759 0.000301929 0.000301337 0.000183525 0.000014718 0.000037436 -0.000023298 0.000051644 0.000009928 0.000039114 -0.000010853 0.000031342 0.000044115 0.000010251 -0.000087777 -0.000050508 0.000000969 0.000014563 -0.000001472 -0.000003098 -0.000060968 -0.000057934 0.000034192 0.000068330 -0.000020579 -0.000023057 -0.000003023 -0.000036888 0.000025114 -0.000032410 0.000015992 -0.000038740 0.000035828 -0.000031917 0.000027616 0.000025802 0.000023479 0.000032995 -0.000033907 0.000014070 -0.000026571 0.000017888 -0.000023854 -0.000068125 0.000031621 0.000014826 0.000011663 0.000008355 0.000003998 0.000020593 0.000008378 0.000033198 -0.000022357 -0.000035468 0.000000043 0.000007318 0.000007960 0.000004440 -0.000043077 0.000049032 -0.000037765 -0.000027144 0.000050512 0.000016630 -0.000015842 -0.000050882 -0.000012626 -0.000006820 -0.000080947 -0.000081946 -0.000070997 -0.000001614 0.000042885 0.000002383 0.000080274 -0.000022427 160.12779999999998 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,13,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000122404 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,13,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31642.inp" -scrdir="/scratch/" chk=000122404-Freq.chk nprocshared=12 mem=21GB #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 000122404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 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 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000071 0.013382 0.003618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.067479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.1184837719 178 408 178 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,13,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.518461 0.000000 3.046099 1.555820 0.000000 3.876443 1.559451 2.607754 0.000000 4.418635 2.623922 1.556847 3.214389 0.000000 4.570116 2.630243 3.197738 1.551935 3.920774 0.000000 5.625769 3.891883 2.616185 4.191063 1.554580 4.413854 0.000000 6.114517 3.999904 4.445120 2.627466 4.756960 1.564959 4.944364 0.000000 6.182325 4.218017 3.227310 4.020161 2.622853 3.742401 1.553608 3.909791 0.000000 7.010638 4.914901 4.884666 3.786972 4.964619 2.633333 4.649826 1.562003 3.272232 0.000000 6.774589 4.451411 3.932160 3.762968 3.197391 3.558021 2.603575 3.211111 1.547499 2.644890 0.000000 7.574162 5.280280 4.992999 4.268511 4.582551 3.575152 4.000635 2.641591 2.615087 1.555437 1.549508 0.000000 1.475404 1.546101 2.553963 2.555524 3.966146 3.155978 5.118132 4.690513 5.361650 5.690625 5.743599 6.367865 0.000000 2.703268 1.115289 2.171442 2.159202 2.798866 3.545142 4.284011 4.758772 4.858695 5.741783 4.963281 5.933937 2.156355 0.000000 2.577974 2.167078 1.106670 3.533436 2.197281 4.145378 3.197438 5.486313 4.058060 5.913897 4.940833 6.039310 2.664918 2.537430 0.000000 3.490168 2.177687 1.107477 2.832335 2.194919 2.835025 2.624065 4.051905 2.793570 4.273281 3.705038 4.544928 2.831502 3.082744 1.760939 0.000000 4.101557 2.188085 3.547623 1.109930 4.174781 2.187800 5.253438 3.032136 5.091860 4.438529 4.671871 5.027477 2.783806 2.450374 4.342020 3.853962 0.000000 4.671393 2.176302 2.839168 1.106591 2.860500 2.177347 3.762907 2.701989 3.619556 3.668553 3.073456 3.758087 3.498118 2.447266 3.854960 3.182434 1.764758 0.000000 4.824218 2.640373 2.198121 2.792509 1.106574 3.702215 2.177013 4.320798 2.857103 4.684495 2.847797 4.215141 4.161306 2.633435 3.020794 2.851670 3.639703 2.120206 0.000000 4.558947 3.198272 2.190170 4.048981 1.107904 4.933157 2.174862 5.821177 3.548594 6.064283 4.146651 5.603163 4.433588 3.049365 2.338589 3.013371 4.888894 3.693462 1.762940 0.000000 4.477564 2.713194 2.726846 2.178481 3.502899 1.104788 3.743187 2.180281 3.029171 2.591325 3.269909 3.422087 3.234527 3.754621 3.629726 2.043623 3.071957 2.677902 3.571171 4.546906 0.000000 4.433067 3.029138 3.801916 2.182547 4.794366 1.107770 5.360741 2.199920 4.721185 3.325930 4.638250 4.510172 2.998223 3.961966 4.578385 3.392769 2.419291 3.067488 4.659112 5.744776 1.760931 0.000000 6.513044 4.725308 3.549842 4.948785 2.180186 5.289327 1.110064 5.633919 2.180884 5.265878 2.844621 4.324861 6.053676 4.930145 4.066541 3.708423 5.949735 4.324480 2.514254 2.435386 4.720316 6.296605 0.000000 5.624492 4.331635 2.843477 4.882806 2.182495 4.995085 1.109450 5.676448 2.179555 5.302570 3.538946 4.789889 5.327163 4.786793 3.091453 2.694309 5.962797 4.641019 3.088752 2.523055 4.160283 5.820574 1.776923 0.000000 6.609432 4.717407 5.336904 3.324119 5.797178 2.192643 6.025146 1.107017 4.957342 2.180991 4.268200 3.475340 5.144999 5.477606 6.324368 4.907000 3.433533 3.575961 5.362441 6.848765 2.916565 2.302040 6.736974 6.710824 0.000000 6.430510 4.116160 4.670327 2.616948 4.720716 2.201699 5.022057 1.109588 4.128089 2.191023 3.091236 2.686930 5.030555 4.646999 5.750912 4.513781 2.861653 2.322227 4.049485 5.715731 2.935868 2.944465 5.543351 5.906578 1.765161 0.000000 7.111546 5.283029 4.189874 5.097713 3.555137 4.664663 2.179965 4.668997 1.109534 3.709734 2.177554 2.904791 6.349621 5.938925 4.898854 3.652309 6.164025 4.701827 3.868349 4.345558 3.876786 5.588823 2.511695 2.455797 5.650542 4.945203 0.000000 5.603544 3.815733 2.904397 3.638100 2.880525 3.066376 2.184708 3.448077 1.107240 2.885804 2.185550 2.797773 4.718446 4.657412 3.728610 2.150748 4.717426 3.543578 3.230551 3.892872 2.161190 3.912415 3.093549 2.512713 4.409044 3.938967 1.766355 0.000000 6.676545 4.839331 4.603711 3.986410 4.871356 2.670978 4.438505 2.188914 3.047504 1.108731 2.977608 2.196560 5.447150 5.791646 5.530189 3.791426 4.760957 4.064886 4.840082 5.969588 2.221835 3.230120 5.196630 4.879182 2.739238 3.058023 3.376684 2.369627 0.000000 7.965512 5.929927 5.974534 4.715918 6.067557 3.488206 5.694781 2.192835 4.254459 1.108805 3.550301 2.155761 6.606105 6.754760 6.992669 5.329240 5.222675 4.621842 5.752475 7.164148 3.551707 3.971651 6.254184 6.323965 2.308270 2.749539 4.523306 3.890954 1.766574 0.000000 6.137823 3.687513 3.470760 2.892619 2.790142 3.046100 2.781492 2.861607 2.185212 2.878647 1.105894 2.171029 5.067013 4.077760 4.534282 3.485446 3.726381 2.049864 2.140760 3.737027 3.028382 4.151771 3.086564 3.818173 3.942919 2.508839 3.090829 2.608399 3.348625 3.845767 0.000000 7.595169 5.261346 4.670602 4.640326 3.622686 4.614558 2.881644 4.180948 2.172882 3.566788 1.110117 2.174974 6.648575 5.610528 5.611469 4.580242 5.492182 3.795271 3.200107 4.377714 4.364836 5.707534 2.676731 3.842102 5.204108 3.875821 2.471325 3.088496 3.972589 4.323305 1.766708 0.000000 8.339362 6.155768 5.670253 5.265756 5.212236 4.458935 4.329986 3.567813 2.849933 2.175541 2.180873 1.110331 7.193367 6.855611 6.647849 5.103972 6.076540 4.798136 4.996542 6.194556 4.120923 5.327506 4.574026 4.964707 4.286883 3.749285 2.697689 3.084591 2.478687 2.455971 3.085994 2.523372 0.000000 8.231382 5.826046 5.728540 4.646095 5.212504 4.115503 4.769916 2.924726 3.539252 2.172080 2.168090 1.109995 6.974034 6.351272 6.809050 5.420153 5.229527 3.997605 4.639229 6.178089 4.215918 5.028368 4.933453 5.665912 3.612129 2.603529 3.846244 3.835787 3.089921 2.428419 2.502198 2.425391 1.775282 0.000000 2.134755 2.192350 3.518686 2.697466 4.801783 3.339081 6.003518 4.752414 6.130960 5.971599 6.289749 6.766773 1.112174 2.553587 3.728485 3.801025 2.466793 3.704124 4.789244 5.283156 3.735969 2.957201 6.896064 6.322533 5.014859 5.017692 7.151979 5.492031 5.860256 6.788528 5.513676 7.202520 7.669352 7.246592 0.000000 2.043492 2.197623 2.762174 2.923131 4.278191 2.953527 5.153605 4.503916 5.189441 5.340008 5.716418 6.176998 1.103346 3.084983 2.892593 2.594379 3.309383 3.919861 4.605971 4.880673 2.806233 2.620461 6.187309 5.239644 4.888124 5.074266 6.077728 4.367878 4.917969 6.201483 5.211212 6.706804 6.897764 6.893616 1.796900 0.000000 0.991049 2.695001 3.362172 4.069733 4.507320 5.040543 5.870924 6.524264 6.570405 7.502675 7.050149 7.950852 2.019262 2.454805 2.891599 4.047750 4.164910 4.736640 4.797424 4.476043 5.067922 4.993837 6.643582 5.955552 7.051135 6.683547 7.545589 6.126493 7.282798 8.479835 6.313424 7.782604 8.774976 8.520710 2.416473 2.873486 0.000000 C12H24O 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 0 160.12779999999998 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,13,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0306197 0.4932440 0.3664158 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= 8001 NPrTT= 39126 LenC2= 7621 LenP2D= 25548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.13D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.770489803529 -545.858878751685 -0.088388948155 -546.117532457164 -0.258653705479 -546.119499048724 -0.001966591560 -546.123431644670 -0.003932595946 -546.123584143012 -0.000152498342 -546.123588209606 -0.000004066594 -546.123497411890 0.000090797716 -546.123497918364 -0.000000506474 -546.123497911247 0.000000007117 -546.123497932915 -0.000000021668 -546.123497933370 -0.000000000455 -546.123497933499 -0.000000000129 -546.123497933490 0.000000000010 -546.123497933 14 5.430723335633e+02 -3.027101750974e+03 1.058787435705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129891110. IVT= 117184 IEndB= 117184 NGot= 2818572288 MDV= 2691548759 LenX= 2691548759 LenY= 2691516634 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784547. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 1.14D+02 1.63D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 5.00D+00 2.81D-01. 111 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 1.57D-02 1.20D-02. 111 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 2.63D-06 1.28D-04. 42 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 1.18D-10 1.09D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 4.92D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 489 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.990 -1.890 133.289 -2.336 0.214 108.534 208.058 -2.962 201.660 -1.145 -0.207 197.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.100S 2017-08-27T15:13:35.000+02:00 -18.75189 -9.93372 -9.89960 -9.88931 -9.88583 -9.88520 -9.88515 -9.88507 -9.88460 -9.88265 -9.88207 -9.88159 -9.87896 -0.91683 -0.73981 -0.71641 -0.70732 -0.66102 -0.64858 -0.60808 -0.57940 -0.56570 -0.53458 -0.50916 -0.49068 -0.47888 -0.43781 -0.42447 -0.41055 -0.39511 -0.39113 -0.38756 -0.37954 -0.35967 -0.35304 -0.34940 -0.34117 -0.33487 -0.31164 -0.30840 -0.30437 -0.29927 -0.28673 -0.28329 -0.27881 -0.26363 -0.26080 -0.25895 -0.25793 -0.25406 -0.25098 -0.21014 0.04499 0.06861 0.07806 0.08926 0.09048 0.09714 0.10101 0.11145 0.11973 0.12877 0.13536 0.13868 0.14213 0.14564 0.15053 0.15544 0.16419 0.16700 0.17237 0.17546 0.18187 0.18622 0.18905 0.19941 0.20533 0.21278 0.21843 0.22559 0.23134 0.23351 0.24462 0.25259 0.25630 0.25770 0.26883 0.28470 0.28792 0.29990 0.30353 0.30985 0.31625 0.32548 0.33810 0.34422 0.34931 0.35177 0.36216 0.37111 0.37761 0.39251 0.40311 0.41343 0.42478 0.43085 0.44212 0.45286 0.46025 0.46109 0.47820 0.48118 0.49223 0.51041 0.51572 0.52828 0.53597 0.55686 0.57030 0.57881 0.61419 0.64316 0.66128 0.68500 0.69684 0.75810 0.77848 0.81847 0.85649 0.87686 0.90430 0.91440 0.92039 0.93773 0.95758 0.99608 1.00782 1.01978 1.02512 1.03991 1.04834 1.05628 1.07244 1.08890 1.11417 1.12378 1.13656 1.14168 1.15271 1.17047 1.17715 1.19826 1.20842 1.22888 1.28092 1.30124 1.32134 1.35354 1.38100 1.39554 1.40589 1.41553 1.50659 1.52776 1.68174 22.46667 22.51950 22.53938 22.59323 22.61879 22.62999 22.67068 22.68315 22.68521 22.70112 22.70188 22.70731 41.50154 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 O 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 H H H -0.435697 -0.095302 -0.397666 -0.452252 -0.401962 -0.396226 -0.400249 -0.383670 -0.381147 -0.418962 -0.358327 -0.407711 -0.380509 0.192774 0.231340 0.186237 0.205970 0.191488 0.191535 0.200798 0.199306 0.218394 0.186794 0.200670 0.198983 0.195312 0.195151 0.193234 0.203862 0.197632 0.200656 0.191319 0.188107 0.197261 0.191429 0.224909 0.326517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.109179 0.097472 0.019911 -0.054794 -0.009629 0.021473 -0.012785 0.010626 0.007238 -0.017468 0.033648 -0.022343 0.035830 0.00000 4.13962906e-01 -1.31262774e-01 6.79537006e-01 1.46989657e+02 -1.89026203e+00 1.33289420e+02 -2.33571625e+00 2.14072767e-01 1.08533765e+02 -17.5008 -0.0008 -0.0004 0.0001 10.9541 16.6488 53.2740 88.3007 105.4957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.1884 87.8820 105.4162 120.1089 145.1490 158.7990 183.2495 207.9992 245.6924 275.6082 294.1480 296.2855 305.8094 323.5141 358.4595 359.9904 406.6010 450.4004 466.4448 502.2969 579.9525 700.3774 701.3861 742.7462 759.9175 778.4258 811.8096 865.4582 866.8525 889.3978 907.8096 920.7332 945.9561 961.7981 996.9541 1001.7350 1004.7211 1034.7317 1048.2275 1072.1172 1080.7404 1087.9627 1104.0297 1123.3899 1130.9612 1135.6663 1144.4525 1169.7878 1192.1701 1206.1194 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