Gaussian 09 GINC-KIMIK2035 CBGUSER 000229544 EM64L-G09RevD.01 5-Jan-2018 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 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,16,17,12,13,19,20,15,22,23,11,10,21,18,14,24,7,5,8,6,9,4,3,2,1/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:44OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s1;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27677.inp" -scrdir="/scratch/" chk=000229544.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229544 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 16 16 14 14 12 12 12 12 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 26 26 26 24 26 21 9 18 14 21 34 6 7 11 9 10 8 12 9 13 14 27 15 28 16 29 17 30 15 31 17 32 33 19 20 22 35 23 36 25 24 37 24 38 39 40 41 42 43 44 1.3799 1.4471 1.2113 1.2843 1.4262 1.4291 1.4183 1.0221 1.4319 1.4712 1.384 1.5041 1.3779 1.4332 1.3843 1.4981 1.3821 1.4196 1.0997 1.405 1.0884 1.4096 1.0865 1.4106 1.0903 1.4066 1.0873 1.392 1.0898 1.0889 1.405 1.4133 1.3974 1.0907 1.3877 1.0902 1.5039 1.3994 1.0851 1.4114 1.0882 1.0978 1.1043 1.0979 1.0935 1.0979 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 24 9 14 14 21 6 6 7 5 5 9 5 5 8 7 7 9 3 3 6 6 6 14 5 5 15 7 7 16 8 8 17 4 4 10 11 11 14 12 12 17 13 13 16 3 3 19 18 18 22 18 18 23 2 2 4 19 19 24 20 20 24 1 1 22 21 21 21 39 39 40 1 1 1 42 42 43 1 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 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 18 21 34 34 7 11 11 9 10 10 8 12 12 9 13 13 6 8 8 14 27 27 15 28 28 16 29 29 17 30 30 10 15 15 14 31 31 17 32 32 16 33 33 19 20 20 22 35 35 23 36 36 4 25 25 24 37 37 24 38 38 22 23 23 39 40 41 40 41 41 42 43 44 43 44 44 117.7356 125.0482 126.3985 115.3955 118.2054 108.5665 120.1383 131.2948 108.8954 121.7253 129.3787 108.485 130.7691 120.7443 109.0622 120.4943 130.4393 121.5116 133.5043 104.9841 117.6581 120.9206 121.4213 118.9469 121.0829 119.9702 118.3125 121.2792 120.4083 118.5513 121.4465 120.002 121.9046 117.1279 120.9673 120.5638 118.7475 120.6886 121.0185 119.0845 119.8969 120.8759 119.0924 120.0316 118.3564 120.9252 120.3797 120.1268 119.8361 120.0367 119.9453 119.797 120.2528 122.6154 124.0403 113.3443 118.7687 119.6287 121.6009 118.9379 121.6291 119.4322 125.6679 112.4962 121.8351 112.6707 109.5463 112.6518 106.7113 108.2274 106.6947 110.3592 101.7618 110.3894 110.9948 111.9585 110.937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 24 24 24 18 18 9 9 21 21 34 34 14 14 34 34 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 13 13 7 7 9 9 6 6 27 27 5 5 28 28 7 7 29 29 8 8 30 30 4 4 10 10 12 12 32 32 3 3 20 20 3 3 19 19 18 18 35 35 18 18 36 36 2 2 2 4 4 4 19 19 37 37 20 20 38 38 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 26 26 26 9 9 18 18 14 14 14 14 21 21 21 21 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 22 23 42 43 44 6 8 19 20 10 15 10 15 2 25 2 25 9 10 9 10 8 12 8 12 15 28 15 28 3 8 3 8 14 27 14 27 9 13 9 13 16 29 16 29 3 6 3 6 17 30 17 30 4 15 4 15 14 31 14 31 17 32 17 32 16 33 16 33 11 31 11 31 13 33 13 33 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 39 40 41 39 40 41 1 23 1 23 1 22 1 22 2.4202 -177.9031 -63.1341 178.9861 61.1598 178.1658 -1.9661 115.1053 -71.5526 1.822 -178.3221 -178.4592 1.3967 0.1533 -179.8828 -179.5584 0.4054 -0.629 179.6315 179.5773 -0.1621 0.1588 -179.3869 179.9213 0.3756 0.0935 -179.9305 -179.6462 0.3298 -179.2666 0.8324 0.4466 -179.4543 0.0861 -179.8954 -179.5949 0.4236 0.3773 -178.9598 179.9771 0.6399 179.2601 -0.6347 -0.2387 179.8665 179.3816 -0.7348 -1.3688 178.5148 -0.588 179.2355 -179.7648 0.0587 179.9026 0.0521 -0.116 -179.9665 0.0426 179.9868 -179.9337 0.0105 -0.1892 179.9359 179.7066 -0.1683 0.1628 -179.8586 -179.6633 0.3153 -179.9757 0.0812 -0.1183 179.9386 0.2331 -179.7454 -179.893 0.1285 174.3461 -5.4181 0.9663 -178.7979 -173.7135 5.4904 -0.5056 178.6983 -0.7555 179.7121 179.0083 -0.5241 -0.1457 179.5333 -179.346 0.333 118.458 -0.1609 -118.7472 -61.5053 179.8758 61.2896 179.7489 0.1006 -0.7283 179.6233 -179.3392 0.3516 0.9746 -179.3346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 14877 LenP2D= 46090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.27D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00650 0.00712 0.01008 0.01071 0.01308 0.01374 0.01448 0.01465 0.01613 0.01702 0.01729 0.01742 0.01809 0.01916 0.01951 0.01963 0.01989 0.02011 0.02013 0.02027 0.02053 0.02060 0.02072 0.02085 0.02090 0.02109 0.02115 0.02122 0.02138 0.02145 0.02168 0.02179 0.02183 0.02184 0.02451 0.03681 0.04758 0.07141 0.07511 0.09946 0.10601 0.14162 0.14974 0.15864 0.15991 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16020 0.16038 0.16063 0.16320 0.16415 0.20211 0.21988 0.22073 0.22276 0.22626 0.22743 0.22970 0.23483 0.23531 0.23818 0.24513 0.24538 0.24864 0.24958 0.24990 0.25006 0.25409 0.26484 0.30170 0.30609 0.31437 0.33138 0.33284 0.33919 0.33937 0.33963 0.34387 0.34475 0.34596 0.34747 0.34793 0.34838 0.34876 0.34953 0.35006 0.35036 0.35044 0.35205 0.35282 0.35477 0.36028 0.37190 0.38288 0.39176 0.40032 0.40606 0.40900 0.41173 0.41387 0.42621 0.42969 0.43926 0.44016 0.44103 0.44416 0.44944 0.45453 0.46173 0.46815 0.47122 0.47295 0.48191 0.48661 0.50281 0.51072 0.73066 0.85125 RFO step: Lambda=-4.99559065D-08. 1 2 0.00075329 0.00000038 0.00000021 0.00000003 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 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.65223 2.76808 2.38847 2.48094 2.66554 2.69153 2.64559 1.93332 2.69361 2.78948 2.66002 2.82687 2.65118 2.71347 2.66026 2.84867 2.66548 2.69098 2.06126 2.66732 2.06960 2.67741 2.07057 2.67851 2.06533 2.69521 2.07506 2.67643 2.07083 2.06996 2.68643 2.70172 2.66322 2.06826 2.65162 2.06964 2.89216 2.68057 2.06751 2.68224 2.06806 2.09009 2.07723 2.09011 2.09302 2.07838 2.09267 2.04994 2.22033 2.25270 2.00890 2.02158 1.89107 2.08785 2.30422 1.90656 2.13801 2.23850 1.90001 2.27520 2.10758 1.88698 2.09376 2.30025 2.10641 2.33615 1.83978 2.05301 2.11916 2.11102 2.07308 2.11957 2.09054 2.07490 2.11059 2.09763 2.07887 2.11282 2.09149 2.14739 2.03816 2.09763 2.11678 2.08406 2.08234 2.10448 2.09077 2.08789 2.10638 2.08711 2.08969 2.05738 2.15473 2.06370 2.11724 2.06309 2.10282 2.10725 2.08577 2.08935 2.15947 2.14303 1.98069 2.08639 2.08100 2.11556 2.09807 2.11510 2.07000 2.17734 2.01372 2.09197 1.94389 1.89326 1.94379 1.89735 1.88742 1.89714 1.94297 1.83534 1.94274 1.91461 1.91219 1.91462 0.00421 -3.11847 -1.07192 3.13909 1.06701 2.98723 -0.20573 2.44153 -0.83277 0.01091 -3.13132 -3.13317 0.00778 0.00014 3.14152 -3.13896 0.00243 -0.02717 3.12999 3.12372 -0.00231 0.02109 -3.08965 -3.13138 0.04106 0.00393 -3.13826 -3.12579 0.01520 3.12589 0.02271 -0.03242 -3.13559 -0.00230 3.14088 -3.12519 0.01800 -0.00657 -3.08496 3.10767 0.02928 3.09387 -0.03624 -0.01375 3.13932 -3.10527 -0.00950 -0.03713 3.05864 -0.02061 3.11621 -3.08160 0.05522 -3.13703 0.00522 0.00298 -3.13795 -0.00100 3.14079 3.14118 -0.00021 -0.00986 3.14094 3.12034 -0.01205 -0.00279 -3.14151 -3.13967 0.00479 3.13853 -0.00327 -0.00368 3.13771 0.01836 -3.12611 -3.13241 0.00630 3.07786 -0.07275 0.06190 -3.08871 -3.03456 0.06375 -0.02611 3.07219 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0.00007 -0.00002 -0.00018 0.00004 0.00006 0.00002 0.00006 0.00007 0.00016 0.00001 0.00004 0.00005 0.00084 -0.00035 0.00093 0.00098 0.00007 0.00001 0.00004 -0.00002 -0.00008 0.00002 -0.00006 0.00005 -0.00048 -0.00024 -0.00022 0.00001 0.00004 0.00011 -0.00026 -0.00019 -0.00002 -0.00014 0.00031 0.00018 -0.00018 0.00071 -0.00044 0.00045 0.00001 -0.00014 0.00029 0.00014 0.00040 0.00015 0.00034 0.00009 -0.00010 -0.00003 -0.00002 0.00005 0.00039 -0.00067 0.00068 -0.00038 -0.00010 0.00006 -0.00042 -0.00026 -0.00008 -0.00002 0.00007 0.00013 0.00000 -0.00003 0.00013 0.00009 -0.00004 0.00000 -0.00011 -0.00007 0.00004 0.00009 -0.00012 -0.00007 0.00007 0.00011 0.00002 0.00005 0.00003 -0.00002 -0.00001 -0.00006 0.00015 0.00011 0.00009 0.00005 -0.00006 -0.00011 -0.00001 -0.00006 -0.00007 -0.00004 -0.00002 0.00001 -0.00009 -0.00007 -0.00004 -0.00002 0.00045 0.00041 0.00041 0.00035 0.00030 0.00030 0.00005 -0.00004 0.00002 -0.00007 0.00003 0.00012 0.00001 0.00010 -0.00005 -0.00003 0.00003 -0.00001 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0.00005 0.00008 0.00015 0.00001 0.00006 0.00007 0.00088 -0.00041 0.00072 0.00079 0.00007 0.00000 0.00004 -0.00002 -0.00009 0.00003 -0.00006 0.00006 -0.00053 -0.00026 -0.00026 0.00001 0.00006 0.00015 -0.00026 -0.00018 -0.00002 -0.00015 0.00033 0.00020 -0.00019 0.00078 -0.00048 0.00049 0.00001 -0.00016 0.00033 0.00017 0.00043 0.00017 0.00036 0.00009 -0.00012 -0.00004 -0.00002 0.00005 0.00042 -0.00073 0.00072 -0.00043 -0.00010 0.00009 -0.00043 -0.00025 -0.00009 -0.00002 0.00008 0.00015 0.00000 -0.00004 0.00014 0.00010 -0.00004 0.00001 -0.00011 -0.00007 0.00004 0.00009 -0.00014 -0.00009 0.00008 0.00012 0.00002 0.00006 0.00003 -0.00002 -0.00001 -0.00006 0.00012 0.00008 0.00004 0.00000 -0.00006 -0.00009 0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00008 -0.00006 -0.00005 -0.00003 0.00043 0.00039 0.00040 0.00031 0.00027 0.00028 0.00004 -0.00003 0.00003 -0.00004 0.00002 0.00008 0.00001 0.00007 2.65219 2.76805 2.38850 2.48093 2.66538 2.69147 2.64561 1.93332 2.69359 2.78946 2.66004 2.82684 2.65120 2.71346 2.66027 2.84868 2.66548 2.69099 2.06125 2.66729 2.06960 2.67740 2.07056 2.67849 2.06533 2.69524 2.07506 2.67644 2.07082 2.06996 2.68650 2.70174 2.66315 2.06827 2.65162 2.06964 2.89223 2.68061 2.06752 2.68217 2.06807 2.09008 2.07721 2.09010 2.09302 2.07835 2.09267 2.04971 2.22044 2.25283 2.00893 2.02142 1.89107 2.08782 2.30424 1.90656 2.13804 2.23845 1.90000 2.27521 2.10757 1.88697 2.09376 2.30026 2.10644 2.33609 1.83976 2.05301 2.11912 2.11105 2.07307 2.11959 2.09053 2.07491 2.11061 2.09761 2.07887 2.11278 2.09152 2.14747 2.03814 2.09758 2.11683 2.08408 2.08228 2.10449 2.09077 2.08789 2.10638 2.08713 2.08968 2.05736 2.15481 2.06364 2.11726 2.06305 2.10284 2.10728 2.08580 2.08929 2.15954 2.14300 1.98064 2.08639 2.08099 2.11557 2.09806 2.11505 2.07006 2.17731 2.01374 2.09199 1.94381 1.89322 1.94369 1.89744 1.88750 1.89721 1.94295 1.83516 1.94279 1.91466 1.91222 1.91468 0.00430 -3.11833 -1.07191 3.13914 1.06708 2.98811 -0.20614 2.44225 -0.83197 0.01098 -3.13132 -3.13313 0.00776 0.00004 3.14155 -3.13902 0.00249 -0.02770 3.12972 3.12346 -0.00230 0.02115 -3.08951 -3.13164 0.04089 0.00391 -3.13842 -3.12546 0.01540 3.12570 0.02349 -0.03290 -3.13511 -0.00230 3.14072 -3.12485 0.01816 -0.00614 -3.08479 3.10803 0.02937 3.09375 -0.03628 -0.01378 3.13938 -3.10485 -0.01023 -0.03641 3.05821 -0.02071 3.11630 -3.08204 0.05497 -3.13712 0.00520 0.00306 -3.13781 -0.00100 3.14075 3.14132 -0.00011 -0.00989 3.14094 3.12023 -0.01212 -0.00275 -3.14142 -3.13982 0.00470 3.13861 -0.00314 -0.00367 3.13777 0.01839 -3.12613 -3.13243 0.00624 3.07798 -0.07267 0.06194 -3.08871 -3.03462 0.06365 -0.02610 3.07217 -0.05082 3.11393 3.10004 -0.01839 -0.02018 3.11566 -3.11837 0.01748 2.08859 0.00109 -2.08605 -1.05292 -3.14042 1.05562 -3.11876 0.00307 -0.00080 3.12103 -3.12751 0.03205 0.01968 -3.10394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.003071 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.951104e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 26 26 26 24 26 21 9 18 14 21 34 6 7 11 9 10 8 12 9 13 14 27 15 28 16 29 17 30 15 31 17 32 33 19 20 22 35 23 36 25 24 37 24 38 39 40 41 42 43 44 1.4035 1.4648 1.2639 1.3129 1.4105 1.4243 1.4 1.0231 1.4254 1.4761 1.4076 1.4959 1.4029 1.4359 1.4077 1.5074 1.4105 1.424 1.0908 1.4115 1.0952 1.4168 1.0957 1.4174 1.0929 1.4262 1.0981 1.4163 1.0958 1.0954 1.4216 1.4297 1.4093 1.0945 1.4032 1.0952 1.5305 1.4185 1.0941 1.4194 1.0944 1.106 1.0992 1.106 1.1076 1.0998 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 24 9 14 14 21 6 6 7 5 5 9 5 5 8 7 7 9 3 3 6 6 6 14 5 5 15 7 7 16 8 8 17 4 4 10 11 11 14 12 12 17 13 13 16 3 3 19 18 18 22 18 18 23 2 2 4 19 19 24 20 20 24 1 1 22 21 21 21 39 39 40 1 1 1 42 42 43 1 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 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 18 21 34 34 7 11 11 9 10 10 8 12 12 9 13 13 6 8 8 14 27 27 15 28 28 16 29 29 17 30 30 10 15 15 14 31 31 17 32 32 16 33 33 19 20 20 22 35 35 23 36 36 4 25 25 24 37 37 24 38 38 22 23 23 39 40 41 40 41 41 42 43 44 43 44 44 117.4527 127.2155 129.0702 115.1016 115.828 108.3504 119.6247 132.0221 109.2377 122.4989 128.2564 108.8624 130.3595 120.7552 108.1157 119.9634 131.7944 120.6884 133.8514 105.4115 117.6287 121.4188 120.9524 118.7785 121.4425 119.779 118.8832 120.9281 120.1854 119.1106 121.0555 119.8333 123.0363 116.7781 120.1856 121.2827 119.4079 119.3094 120.5781 119.7925 119.6273 120.6867 119.5829 119.7303 117.8793 123.457 118.2411 121.3092 118.2063 120.4825 120.7365 119.5061 119.7112 123.7284 122.7865 113.4851 119.5411 119.2326 121.2127 120.2108 121.1861 118.6023 124.7525 115.3774 119.8613 111.3768 108.4756 111.3712 108.7104 108.1414 108.6981 111.3237 105.1571 111.3106 109.6988 109.5605 109.6999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 26 26 24 24 24 18 18 9 9 21 21 34 34 14 14 34 34 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 13 13 7 7 9 9 6 6 27 27 5 5 28 28 7 7 29 29 8 8 30 30 4 4 10 10 12 12 32 32 3 3 20 20 3 3 19 19 18 18 35 35 18 18 36 36 2 2 2 4 4 4 19 19 37 37 20 20 38 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 24 24 26 26 26 9 9 18 18 14 14 14 14 21 21 21 21 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 22 23 42 43 44 6 8 19 20 10 15 10 15 2 25 2 25 9 10 9 10 8 12 8 12 15 28 15 28 3 8 3 8 14 27 14 27 9 13 9 13 16 29 16 29 3 6 3 6 17 30 17 30 4 15 4 15 14 31 14 31 17 32 17 32 16 33 16 33 11 31 11 31 13 33 13 33 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 39 40 41 39 40 41 1 23 1 23 1 22 1 0.2414 -178.6754 -61.4167 179.8564 61.1352 171.1559 -11.7873 139.8891 -47.714 0.6248 -179.4117 -179.5175 0.446 0.0078 179.9959 -179.849 0.1391 -1.5566 179.335 178.9759 -0.1326 1.2083 -177.0242 -179.4147 2.3528 0.2252 -179.8093 -179.0945 0.8709 179.1 1.3013 -1.8575 -179.6563 -0.132 179.9591 -179.06 1.0311 -0.3763 -176.7554 178.0565 1.6774 177.2656 -2.0764 -0.788 179.8701 -177.9188 -0.544 -2.1274 175.2474 -1.1807 178.5458 -176.5627 3.1638 -179.7385 0.2991 0.1708 -179.7915 -0.0573 179.954 179.9766 -0.012 -0.5647 179.9624 178.7823 -0.6906 -0.1601 -179.9955 -179.8901 0.2746 179.8243 -0.1871 -0.2111 179.7775 1.0522 -179.1127 -179.474 0.3611 176.3483 -4.1685 3.5465 -176.9702 -173.8673 3.6524 -1.4962 176.0235 -2.9098 178.4167 177.6187 -1.0549 -1.1521 178.5178 -178.6667 1.0032 119.6427 0.0397 -119.5448 -60.3455 -179.9486 60.4669 -178.6938 0.1777 -0.0472 178.8243 -179.1946 1.8316 1.127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 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0.000000 12.763380 3.181653 7.695658 2.759161 6.920516 6.345898 8.365409 8.718325 7.576392 5.015058 6.322172 9.481053 10.105344 4.131824 4.950935 10.767926 11.045367 8.934437 9.467514 9.797059 2.190744 10.743447 11.012275 11.460236 1.106040 13.422361 4.889014 7.054904 9.471076 10.555545 4.739575 11.658411 12.107144 2.558272 9.001543 9.616125 11.263493 11.741768 1.791206 1.791964 0.000000 2.133612 10.450505 6.525362 11.733887 9.825938 8.900784 9.235863 7.812023 7.506892 9.473536 11.189109 10.006986 7.189748 10.890402 11.660403 9.516009 8.157296 5.203716 4.229556 5.131689 11.534628 2.876250 4.102768 2.776560 12.899320 1.107580 8.974643 11.973468 11.091667 6.125319 12.748505 10.301167 7.980595 12.725187 4.774825 6.137783 2.382779 4.535688 13.450934 12.820769 13.571261 0.000000 2.048839 11.386181 7.520106 12.729088 10.842728 9.917221 10.230213 8.796301 8.510125 10.480379 12.212866 10.978585 8.135605 11.903221 12.686313 10.440941 9.061729 6.131823 5.365331 5.718963 12.494254 3.963254 4.434297 3.328592 13.839707 1.099832 9.957602 12.993087 12.070755 7.056125 13.776623 11.195594 8.822681 13.726935 6.064660 6.600011 3.684145 4.491630 14.493586 13.723423 14.423958 1.804878 0.000000 2.133306 9.889627 6.492274 11.412442 10.016685 8.934590 9.624764 8.203915 7.635646 9.304661 11.329841 10.557242 7.810782 10.716200 11.634558 10.240327 8.937734 5.201900 4.215397 5.123937 11.048608 2.875284 4.088072 2.774277 12.332378 1.107394 8.658715 12.202793 11.625543 6.792582 12.704716 11.114663 8.911233 12.427687 4.747771 6.117924 2.384243 4.507549 12.987986 12.141918 12.957344 1.809514 1.804737 0.000000 0.2594872 0.1117332 0.0798548 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= 280 281 281 281 281 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 14800 LenP2D= 45654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.39D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 280 280 280 281 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1107.24264990909 -1107.37266142717 -0.130011518078 -1107.47651831312 -0.103856885957 -1105.01535845992 2.461159853208 -1107.24557962526 -2.230221165345 -1107.58810893717 -0.342529311911 -1107.62189829995 -0.033789362772 -1107.63540509601 -0.013506796063 -1107.63723664378 -0.001831547771 -1107.63758099698 -0.000344353201 -1107.63759012794 -0.000009130960 -1107.63759080955 -0.000000681610 -1107.63765916284 -0.000068353287 -1107.63767341079 -0.000014247951 -1107.63767280842 0.000000602373 -1107.63767351076 -0.000000702346 -1107.63767351955 -0.000000008790 -1107.63767351982 -0.000000000271 -1107.63767351992 -0.000000000096 -1107.63767351993 -0.000000000013 -1107.63767351999 -0.000000000060 -1107.63767352 21 1.103244344730e+03 -6.711510529889e+03 2.434861302927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. 1.00907484e+00 -9.23529602e-01 4.31926360e-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 42 43 44 8 8 7 7 6 6 6 6 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 -0.010727908 0.001754902 -0.005386617 -0.061915242 0.040900966 0.005209839 -0.013339087 0.022403532 0.005003521 -0.005121810 0.002358801 0.000264910 -0.016319232 0.007766067 0.000575876 -0.011181939 -0.019028383 -0.001693492 0.003440938 0.017219880 0.000931892 0.012480155 0.005638614 -0.000627410 0.020605759 -0.020628850 -0.003014312 0.000238896 0.018805815 0.000977393 0.009446766 -0.006867812 -0.000514314 0.000277087 -0.009405137 -0.000415798 -0.016626545 -0.000742340 0.000786092 0.010863724 0.014921809 0.000910383 -0.000075501 -0.006661041 -0.000439725 0.006165036 -0.013622068 -0.001120899 -0.014086279 0.003891199 0.001040807 0.017532261 -0.002371698 0.000933298 0.005073672 0.001829821 0.003998348 0.005756200 -0.003465476 -0.005085465 0.053592478 -0.047368780 -0.005419188 -0.003338052 0.001281611 0.004210428 0.000809276 0.000430663 0.001031182 -0.003384453 -0.004309755 -0.012120351 0.010885299 0.015753864 0.000962553 -0.007650213 -0.001768628 -0.011419680 0.002304707 -0.006903013 -0.000461401 0.001761850 -0.004463996 -0.000302816 0.004348386 -0.004256748 -0.000205577 -0.001150249 0.000682364 -0.000261733 0.007073736 -0.000071711 -0.000010147 -0.001537459 -0.004085370 -0.000257053 -0.003986037 -0.002102055 0.000039644 0.000976345 0.002174489 0.000197777 0.002735200 0.000289258 0.000844608 0.002359323 -0.001056430 -0.002281940 -0.002937776 0.002163960 0.004767790 -0.002978915 0.000165868 -0.002103771 0.002386238 -0.004129548 0.003478741 -0.002407045 -0.002311160 -0.000114723 0.002136426 -0.003475011 -0.004168642 -0.001651239 -0.002215783 0.009303319 -0.004126067 0.003452914 0.006453243 0.001291292 0.007424398 0.005503410 0.061915242 0.011425036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.65189756072 -1107.65192688975 -0.000029329028 -1107.65192617982 0.000000709927 -1107.65192705946 -0.000000879635 -1107.65192710386 -0.000000044406 -1107.65192712141 -0.000000017544 -1107.65192712187 -0.000000000461 -1107.65192712195 -0.000000000083 -1107.65192712190 0.000000000049 -1107.65192712 9 1.102174600053e+03 -6.664432653332e+03 2.411901274379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793201 -18.739692 -14.046155 -13.999047 -10.010493 -9.963423 -9.959005 -9.953982 -9.951167 -9.934978 -9.917503 -9.916553 -9.914652 -9.914192 -9.912308 -9.911877 -9.909773 -9.909407 -9.909226 -9.907997 -9.907757 -9.907238 -9.906203 -9.904377 -9.903970 -9.901153 -0.968137 -0.953380 -0.866706 -0.855955 -0.804911 -0.770351 -0.767544 -0.727749 -0.699026 -0.683843 -0.680139 -0.679004 -0.673098 -0.646070 -0.636737 -0.602487 -0.582662 -0.555063 -0.551053 -0.545406 -0.535131 -0.512931 -0.507750 -0.484004 -0.473349 -0.468091 -0.447342 -0.433055 -0.429294 -0.417270 -0.412804 -0.410180 -0.402655 -0.399341 -0.395941 -0.390786 -0.384673 -0.378182 -0.375525 -0.374040 -0.366385 -0.363975 -0.355118 -0.349693 -0.347184 -0.343247 -0.334194 -0.326226 -0.319974 -0.314310 -0.308393 -0.302179 -0.296585 -0.282920 -0.279631 -0.272484 -0.235467 -0.230934 -0.228649 -0.224871 -0.214819 -0.205058 -0.185425 -0.169508 -0.103272 -0.064154 -0.037755 -0.034501 -0.028983 -0.017287 0.009969 0.027450 0.042079 0.043827 0.087375 0.091030 0.094397 0.096929 0.102027 0.106555 0.114884 0.118938 0.122370 0.128669 0.133383 0.140631 0.142768 0.145356 0.150671 0.154017 0.162751 0.168107 0.170672 0.172987 0.176119 0.176393 0.180437 0.191786 0.195028 0.199481 0.204618 0.211241 0.214446 0.222031 0.229612 0.231776 0.247475 0.248801 0.254571 0.259576 0.262412 0.264070 0.274906 0.277277 0.280816 0.282845 0.290250 0.293399 0.298635 0.301288 0.302755 0.304916 0.311750 0.317042 0.319922 0.324787 0.332626 0.335235 0.340011 0.345502 0.348777 0.353358 0.361579 0.364166 0.368771 0.371064 0.376247 0.378853 0.385253 0.385349 0.387054 0.392887 0.394920 0.397905 0.403510 0.407256 0.413938 0.416758 0.420079 0.422686 0.430095 0.434721 0.438308 0.439271 0.450956 0.457034 0.463871 0.470220 0.481590 0.488273 0.500911 0.507554 0.516586 0.520622 0.529709 0.533351 0.546893 0.564853 0.568058 0.571828 0.584016 0.593942 0.600521 0.605524 0.618167 0.627688 0.630154 0.636377 0.648051 0.653412 0.661630 0.662336 0.681687 0.688054 0.707359 0.719334 0.731696 0.743766 0.763903 0.770519 0.772757 0.783230 0.791640 0.802816 0.822145 0.832551 0.850020 0.862110 0.877961 0.894563 0.912058 0.919831 0.926175 0.934057 0.953763 0.959565 0.966937 0.980931 0.988188 0.996997 1.011683 1.017431 1.032660 1.044338 1.045545 1.046297 1.057180 1.073600 1.079087 1.093179 1.106971 1.133293 1.143647 1.156174 1.160149 1.169890 1.189004 1.204742 1.217845 1.222729 1.243351 1.256812 1.289197 1.291186 1.321556 1.363093 1.396898 1.417463 1.452091 1.471477 1.481639 1.557195 1.681822 1.792808 22.259846 22.332184 22.409123 22.451756 22.512210 22.530548 22.540539 22.573125 22.582327 22.597779 22.607338 22.620430 22.631466 22.651295 22.688299 22.707715 22.725940 22.733971 22.754797 22.777562 22.798776 22.825970 31.491135 31.587935 41.542429 41.559247 29.116496 29.117402 22.044739 22.044574 15.958826 15.957132 15.956827 15.954135 15.958321 15.955430 15.952200 15.954797 15.952410 15.954370 15.955937 15.951774 15.954418 15.954111 15.950930 15.955862 15.954950 15.954681 15.954506 15.954494 15.954597 15.952685 2.541342 2.460897 2.093883 1.872518 1.546500 1.530690 1.601729 1.577722 1.626673 1.585377 1.588827 1.636821 1.698372 1.671475 1.674219 1.555062 1.678611 1.474172 1.568135 1.600275 1.622399 1.521587 1.417328 1.246210 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13233 0.85936 0.94560 0.90202 1.04267 1.20299 1.18233 0.25291 0.37614 0.36846 1.13252 0.85919 0.97429 0.86373 1.12379 1.23744 1.01520 0.27516 0.38446 0.38262 1.15963 0.83038 0.87323 0.75481 1.01247 1.07502 0.86188 -0.03389 0.16207 0.26953 1.15915 0.83111 0.82400 0.75100 0.97685 0.98048 1.16047 0.17971 0.10844 0.47857 1.17430 0.81374 0.75057 0.44694 0.92248 0.91142 0.79019 -0.12459 -0.13218 0.20738 1.17433 0.81363 0.74965 0.50327 0.90792 0.92560 0.77776 -0.08083 -0.27489 0.22051 1.17435 0.81371 0.75384 0.45527 0.90553 0.93280 0.76814 -0.12162 -0.13965 0.21869 1.17434 0.81374 0.75040 0.45420 0.92907 0.88787 0.79003 -0.12892 -0.13157 0.22215 1.17444 0.81372 0.76706 0.43842 0.91071 0.88598 0.75339 0.18435 0.32591 0.19566 1.17431 0.81388 0.74748 0.61750 0.89266 0.98255 0.75649 0.17320 0.20645 0.21130 1.17435 0.81403 0.74845 0.55398 0.91831 0.93550 0.76902 0.03313 0.20752 0.24052 1.17435 0.81403 0.74845 0.56327 0.92970 0.92461 0.76879 0.17302 0.08148 0.24454 1.17438 0.81396 0.75371 0.56710 0.93998 0.92999 0.74441 0.11860 0.10320 0.22969 1.17439 0.81405 0.76392 0.30988 0.88179 0.87675 0.80970 -0.20063 -0.16081 0.19666 1.17434 0.81409 0.74607 0.56122 0.92830 0.89973 0.79485 0.20814 0.09940 0.26482 1.17443 0.81411 0.75702 0.52646 0.91062 0.93791 0.74737 -0.03423 0.15438 0.24135 1.17440 0.81413 0.75337 0.53457 0.93225 0.91073 0.76209 0.12995 0.00887 0.24937 1.17435 0.81404 0.76100 0.37722 0.83127 0.85889 0.89993 -0.05771 0.09320 -0.01503 1.17439 0.81401 0.75166 0.57246 0.91543 0.80432 0.88833 0.08616 0.17856 0.20309 1.17437 0.81404 0.75164 0.53509 0.89866 0.82471 0.89245 0.04559 0.23738 0.16302 1.17457 0.81419 0.79344 0.24861 0.90196 0.83370 0.73340 0.03033 0.10255 0.16239 1.17432 0.81414 0.74623 0.52651 0.90736 0.84710 0.88317 0.04839 0.23992 0.14469 1.17435 0.81410 0.74916 0.54615 0.91466 0.82256 0.88984 0.10337 0.17917 0.16071 1.17447 0.81404 0.77551 0.32458 0.76166 0.84850 0.91722 -0.00971 0.09033 -0.01240 1.17419 0.81430 0.72473 0.72617 0.87762 0.93610 0.92474 0.17112 0.24933 0.20347 1.17435 0.81432 0.74830 0.68721 0.91971 0.86690 0.84852 0.20038 0.14115 0.13738 0.50141 0.14338 0.51625 0.23907 0.51644 0.23857 0.51507 0.19996 0.51563 0.26536 0.51587 0.25553 0.51565 0.25322 0.49857 0.19255 0.51279 0.23160 0.51451 0.21549 0.51545 0.24306 0.51132 0.23601 0.50524 0.25892 0.50491 0.22514 0.50518 0.25858 0.51166 0.26718 0.51303 0.24193 0.51150 0.26519 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 42 43 44 O O N N C C C C 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 -0.264817 -0.248410 0.034863 -0.449777 0.239766 0.283043 0.238932 0.238690 -0.449636 -0.575838 -0.394806 -0.422235 -0.375002 0.534302 -0.490958 -0.229429 -0.269735 0.262827 -0.388410 -0.336959 0.204869 -0.331808 -0.354068 0.315800 -0.801768 -0.538225 0.355202 0.244678 0.244992 0.284972 0.219012 0.228592 0.231134 0.308879 0.255614 0.270008 0.241493 0.252676 0.235839 0.269954 0.236244 0.221154 0.245041 0.223307 0.00000 7.96417269e-01 -7.72182998e-01 2.45047388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0243 -1.9627 0.6228 2.8875 -94.0282 -140.5480 -151.9752 -11.1991 -10.0412 7.3222 34.8222 -11.6975 -23.1247 -11.1991 -10.0412 7.3222 193.1084 -29.1757 -14.2626 -43.5872 105.9586 45.5267 -15.5185 34.8037 1.1464 -33.9681 -9000.8341 -4719.6892 -427.7068 101.0749 -315.7298 142.4221 -188.5070 41.2660 -279.8801 -2295.5668 -1984.3901 -975.3000 117.3014 -116.5855 90.2991 0 -1107.6519271 6.502E-9 1.571E-5 25.8894864,-8.6968109,-17.1926755,-8.3262415,-7.4654008,5.4438824 C01 [X(C22H18N2O2)] 0.7964173 -0.772183 0.2450474 @ -0.000018058 -0.000008431 -0.000011124 -0.000001086 0.000026739 0.000000859 -0.000034676 -0.000030574 0.000002327 -0.000017920 -0.000025761 -0.000004186 -0.000010062 0.000000826 -0.000022031 0.000008092 -0.000021843 0.000044079 0.000003421 0.000002657 0.000007356 -0.000011363 -0.000012782 0.000036685 0.000005527 0.000051584 -0.000080788 -0.000011800 -0.000009144 0.000006840 0.000012687 0.000010874 -0.000002641 -0.000004560 -0.000000654 -0.000007267 0.000006108 -0.000013033 0.000004557 0.000018335 0.000025863 0.000005995 -0.000018618 -0.000022790 -0.000002255 0.000006850 0.000004323 -0.000002326 0.000002612 0.000008659 -0.000003556 0.000050415 -0.000004752 0.000001151 -0.000038352 0.000014595 0.000005777 0.000000530 -0.000003878 0.000005895 0.000011495 -0.000016966 -0.000000416 0.000022742 -0.000003421 0.000007124 -0.000031430 0.000022176 0.000016407 0.000009007 -0.000012090 -0.000010517 0.000033463 0.000018691 0.000005804 0.000020375 0.000010860 0.000014196 -0.000005718 -0.000005047 -0.000002471 -0.000000232 0.000004908 0.000003053 -0.000002111 0.000002475 0.000002061 0.000003032 0.000006565 -0.000001631 -0.000000947 0.000007494 0.000003192 0.000000725 0.000002475 0.000000090 0.000004455 -0.000001263 -0.000002957 0.000004175 0.000010667 0.000002120 0.000000552 -0.000001231 0.000002324 -0.000005614 -0.000000233 -0.000000222 0.000003852 -0.000003372 -0.000000856 0.000008254 -0.000004757 -0.000005521 -0.000010226 -0.000003993 -0.000003332 -0.000009422 -0.000003739 0.000002021 -0.000013389 -0.000000444 0.000002917 0.000002307 -0.000002978 -0.000005586 0.000011494 -0.000013317 -0.000012726 -0.000004919 -0.000005938 -0.000000422 324.24759999999975 AuxInfo=1/0/N:25,26,16,17,12,13,19,20,15,22,23,11,10,21,18,14,24,7,5,8,6,9,4,3,2,1/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:44OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s1;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000229544 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,16,17,12,13,19,20,15,22,23,11,10,21,18,14,24,7,5,8,6,9,4,3,2,1/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:44OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s1;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28418.inp" -scrdir="/scratch/" chk=000229544-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229544 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 16 16 14 14 12 12 12 12 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000048 0.058741 0.015501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.211283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2042.7048447373 296 696 296 90 90 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 44 44 44 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 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,16,17,12,13,19,20,15,22,23,11,10,21,18,14,24,7,5,8,6,9,4,3,2,1/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:44OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s1;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.796335 0.000000 5.655324 4.913030 0.000000 10.952520 2.349999 5.468215 0.000000 8.886622 5.372959 3.615338 4.251525 0.000000 8.001069 4.286969 2.442537 3.750684 1.425397 0.000000 8.271722 6.618028 3.679762 5.705385 1.476131 2.352778 0.000000 6.844812 6.524031 2.595794 6.127254 2.368820 2.389289 1.435908 0.000000 6.580439 5.141124 1.312855 5.102299 2.382147 1.495913 2.383342 1.507449 0.000000 8.637423 2.924263 3.034970 2.503567 2.479694 1.402946 3.697119 3.764810 2.608629 0.000000 10.257751 5.421388 4.858658 3.739583 1.407623 2.448831 2.634814 3.753812 3.712336 2.875273 0.000000 9.047481 7.948837 4.980678 6.829008 2.617652 3.731692 1.407749 2.472035 3.724087 5.027138 3.330445 0.000000 6.239507 7.799910 3.358874 7.528601 3.701996 3.781855 2.464648 1.410511 2.663850 5.132128 5.035902 2.860512 0.000000 10.052292 2.999980 4.443871 1.424296 2.829783 2.418465 4.281124 4.753948 3.856496 1.424006 2.473282 5.420699 6.161683 0.000000 10.771232 4.400045 5.176369 2.427594 2.426257 2.791751 3.860503 4.738141 4.271449 2.470691 1.411485 4.716902 6.110496 1.426241 0.000000 8.581195 9.021051 5.404533 8.107807 3.857767 4.736395 2.432279 2.826454 4.309833 6.112192 4.725364 1.416827 2.462510 6.686101 6.092093 0.000000 7.238789 8.955409 4.743849 8.407934 4.274086 4.755091 2.817355 2.438002 3.900571 6.154261 5.420798 2.460679 1.417405 6.995705 6.676294 1.416304 0.000000 4.248397 6.052038 1.410545 6.832042 4.818864 3.788674 4.556308 3.218535 2.439931 4.430964 6.138766 5.686839 3.412762 5.843317 6.555386 5.783455 4.816636 0.000000 3.761385 6.391528 2.426089 7.510569 5.944724 4.825608 5.743890 4.416972 3.593714 5.257341 7.221283 6.859107 4.490417 6.672522 7.519970 6.894164 5.847846 1.421598 0.000000 3.686410 7.090788 2.501445 7.733111 5.323550 4.519726 4.806858 3.447294 3.129605 5.321709 6.671654 5.744979 3.276374 6.675511 7.241658 5.623722 4.541208 1.429686 2.447116 0.000000 10.833545 1.263925 5.656926 1.399986 5.289613 4.479760 6.674006 6.848962 5.612972 3.084870 5.008373 7.905797 8.205787 2.549921 3.777358 9.103657 9.233133 6.914990 7.392487 7.899996 0.000000 2.500333 7.656435 3.730537 8.880171 7.210650 6.155546 6.852802 5.453915 4.839051 6.633035 8.528422 7.851647 5.227806 8.053670 8.885779 7.682647 6.481883 2.467661 1.409316 2.832029 8.708095 0.000000 2.385790 8.228463 3.770212 9.053282 6.705090 5.911380 6.092907 4.708156 4.500672 6.671319 8.064079 6.908800 4.245716 8.043460 8.642684 6.581980 5.351934 2.462418 2.820076 1.403175 9.123663 2.455954 0.000000 1.403501 8.492537 4.254531 9.576986 7.539737 6.615302 7.004003 5.575924 5.206910 7.244699 8.901436 7.875077 5.124774 8.661392 9.386336 7.545238 6.263946 2.848189 2.443281 2.447008 9.498051 1.418498 1.419378 0.000000 12.235866 2.456587 7.173700 2.451533 6.661814 5.966373 8.088753 8.348714 7.139306 4.586551 6.183715 9.260931 9.717285 3.840772 4.833772 10.509889 10.710933 8.406017 8.818695 9.387957 1.530466 10.104890 10.584895 10.924607 0.000000 1.464803 10.356307 6.519003 11.700735 9.900241 8.933910 9.351553 7.916026 7.547403 9.464020 11.258957 10.166534 7.346311 10.887624 11.694877 9.714458 8.361440 5.151927 4.298680 4.897152 11.462440 2.890518 3.726634 2.451739 12.812387 0.000000 8.199572 2.234265 2.836573 2.773584 3.470321 2.180250 4.529789 4.300548 2.908095 1.090771 3.966034 5.911393 5.566422 2.194389 3.464531 6.880340 6.735378 4.131354 4.756539 5.142757 2.822483 6.112658 6.401355 6.825974 4.345360 8.927405 0.000000 11.023703 6.449887 5.791962 4.601559 2.188419 3.453277 2.971538 4.306045 4.570208 3.970336 1.095188 3.187844 5.433657 3.460490 2.174220 4.596822 5.541674 7.004589 8.124088 7.430503 5.937305 9.393823 8.799145 9.696316 6.997884 12.065984 5.061105 0.000000 10.132668 8.278312 5.862676 6.871952 2.932883 4.262409 2.183541 3.470399 4.564905 5.410259 3.163750 1.095697 3.956144 5.523776 4.568668 2.183816 3.452489 6.681684 7.855556 6.776847 8.068522 8.896919 7.968571 8.949029 9.322999 11.253185 6.393579 2.668258 0.000000 5.187284 8.031249 3.245981 8.065235 4.552430 4.344534 3.463646 2.185071 2.985410 5.587273 5.935485 3.953317 1.092926 6.762628 6.896687 3.448946 2.178263 2.854522 3.780848 2.574858 8.587467 4.313809 3.327301 4.121896 10.116303 6.282364 5.827839 6.428122 5.048885 0.000000 11.862673 4.890049 6.264143 2.624334 3.421367 3.889772 4.787372 5.775024 5.368339 3.459818 2.172592 5.467153 7.122956 2.184775 1.098076 6.875750 7.588482 7.647443 8.594643 8.324868 4.020214 9.967081 9.726210 10.478246 4.764802 12.782918 4.366862 2.494606 5.129765 7.948313 0.000000 9.387801 10.041702 6.496738 9.006394 4.779636 5.768045 3.427042 3.922199 5.403958 7.122169 5.471078 2.179703 3.450388 7.595611 6.872699 1.095834 2.177449 6.829536 7.913620 6.594473 10.062952 8.634989 7.462411 8.432233 11.434126 10.524332 7.930144 5.153348 2.512247 4.346204 7.559265 0.000000 7.115623 9.935970 5.509481 9.478610 5.367806 5.793998 3.912658 3.430254 4.822694 7.184603 6.510105 3.449174 2.177580 8.071803 7.771111 2.178184 1.095375 5.341895 6.249917 4.905324 10.267770 6.671660 5.456718 6.313150 11.757554 8.219773 7.705918 6.592748 4.351671 2.501886 8.679286 2.501261 0.000000 11.930008 3.221609 6.401104 1.023066 4.735393 4.494867 6.211449 6.812617 5.922042 3.381798 3.934731 7.203063 8.221201 2.076440 2.524832 8.546824 8.989255 7.781337 8.497704 8.641764 2.062675 9.874073 9.983114 10.550740 2.502631 12.700968 3.776573 4.609002 7.092868 8.838919 2.269011 9.372965 10.076128 0.000000 4.669435 5.857352 2.614995 7.097542 5.979083 4.783192 5.968664 4.769153 3.775851 5.012569 7.157434 7.146792 5.035032 6.376824 7.314622 7.317648 6.385175 2.165552 1.094479 3.432664 6.884374 2.179212 3.913952 3.440206 8.259296 4.968417 4.417662 8.103469 8.080063 4.464276 8.352858 8.351663 6.866887 8.087223 0.000000 4.551354 7.151702 2.756659 7.524222 4.857700 4.243857 4.284133 3.069528 2.980511 5.149646 6.163953 5.146240 2.969878 6.400555 6.819864 5.064009 4.115452 2.187657 3.440580 1.095205 7.831187 3.926772 2.166033 3.437865 9.315226 5.857470 5.141507 6.847452 6.136150 2.545956 7.874254 6.012233 4.559242 8.369118 4.336480 0.000000 2.793984 8.116082 4.590817 9.498631 8.078865 6.983892 7.769401 6.392563 5.733093 7.358584 9.366388 8.770311 6.165218 8.760924 9.656583 8.594264 7.386822 3.449655 2.165452 3.925986 9.220116 1.094081 3.455676 2.194913 10.556912 2.590419 6.758608 10.251578 9.806742 5.246944 10.722008 9.530834 7.532278 10.501769 2.498906 5.020655 0.000000 2.563368 9.077827 4.674056 9.815625 7.304618 6.634242 6.590917 5.274196 5.254860 7.451618 8.645740 7.268176 4.673315 8.778149 9.294578 6.822174 5.590012 3.461187 3.913766 2.181025 9.934143 3.437863 1.094371 2.167837 11.386673 4.024528 7.244369 9.309770 8.312249 3.793856 10.360333 7.611647 5.563466 10.716035 5.007352 2.512775 4.350072 0.000000 12.900236 3.182221 7.704587 2.758359 6.917035 6.347221 8.358274 8.718579 7.584724 5.019458 6.316082 9.460090 10.091453 4.131114 4.945093 10.739364 11.018347 8.982003 9.359926 10.032255 2.190808 10.680707 11.257515 11.565500 1.106030 13.442655 4.898859 7.046704 9.445465 10.542409 4.730842 11.622786 12.073295 2.555247 8.729330 9.977099 11.098495 12.095153 0.000000 12.224057 2.563316 7.474091 3.369067 7.438181 6.590455 8.818275 8.931550 7.622856 5.187732 7.097683 10.053994 10.259173 4.673953 5.793940 11.247869 11.338187 8.605315 8.876067 9.618815 2.148693 10.093557 10.730258 10.961736 1.099225 12.706733 4.731183 7.967967 10.196469 10.558006 5.814899 12.211002 12.356165 3.571650 8.270171 9.637970 10.460957 11.552908 1.792095 0.000000 12.763380 3.181653 7.695658 2.759161 6.920516 6.345898 8.365410 8.718325 7.576392 5.015058 6.322172 9.481053 10.105344 4.131825 4.950936 10.767926 11.045368 8.934437 9.467513 9.797059 2.190744 10.743447 11.012275 11.460236 1.106039 13.422362 4.889014 7.054904 9.471076 10.555546 4.739575 11.658411 12.107144 2.558272 9.001543 9.616125 11.263493 11.741768 1.791206 1.791964 0.000000 2.133612 10.450505 6.525362 11.733887 9.825938 8.900783 9.235863 7.812023 7.506892 9.473536 11.189109 10.006986 7.189747 10.890402 11.660403 9.516009 8.157296 5.203716 4.229556 5.131689 11.534629 2.876250 4.102768 2.776561 12.899320 1.107580 8.974642 11.973468 11.091667 6.125319 12.748505 10.301167 7.980595 12.725187 4.774825 6.137783 2.382779 4.535688 13.450934 12.820768 13.571261 0.000000 2.048840 11.386182 7.520107 12.729089 10.842729 9.917221 10.230214 8.796301 8.510126 10.480379 12.212866 10.978586 8.135604 11.903221 12.686313 10.440941 9.061729 6.131823 5.365332 5.718963 12.494255 3.963254 4.434297 3.328593 13.839707 1.099832 9.957602 12.993087 12.070755 7.056126 13.776624 11.195594 8.822681 13.726934 6.064661 6.600011 3.684145 4.491630 14.493587 13.723423 14.423958 1.804879 0.000000 2.133306 9.889627 6.492275 11.412442 10.016686 8.934590 9.624765 8.203915 7.635647 9.304661 11.329841 10.557242 7.810783 10.716200 11.634558 10.240327 8.937735 5.201901 4.215398 5.123937 11.048609 2.875285 4.088073 2.774278 12.332378 1.107394 8.658715 12.202793 11.625544 6.792583 12.704717 11.114663 8.911233 12.427687 4.747772 6.117925 2.384244 4.507550 12.987986 12.141918 12.957344 1.809515 1.804737 0.000000 C22H18N2O2 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 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,16,17,12,13,19,20,15,22,23,11,10,21,18,14,24,7,5,8,6,9,4,3,2,1/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:44OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s8;s4s10;s11s14;s12;s13s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s1;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2594872 0.1117332 0.0798548 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= 18528 NPrTT= 95866 LenC2= 14800 LenP2D= 45654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.39D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 280 280 280 280 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1107.26993827231 -1107.38641869169 -0.116480419379 -1107.45467050715 -0.068251815461 -1105.06791010082 2.386760406334 -1107.25530620156 -2.187396100744 -1107.58016907590 -0.324862874336 -1107.64018652443 -0.060017448529 -1107.64954512631 -0.009358601884 -1107.65147430808 -0.001929181768 -1107.65188791983 -0.000413611750 -1107.65190279606 -0.000014876228 -1107.65190473888 -0.000001942824 -1107.65191352320 -0.000008784320 -1107.65193114106 -0.000017617856 -1107.65193002531 0.000001115749 -1107.65193130396 -0.000001278656 -1107.65193132093 -0.000000016968 -1107.65193132149 -0.000000000560 -1107.65193132168 -0.000000000186 -1107.65193132171 -0.000000000038 -1107.65193132173 -0.000000000013 -1107.65193132 21 1.102174558397e+03 -6.664432433402e+03 2.411901098946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 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= 670000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.70D+03 2.75D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 3.49D+02 3.18D+00. 132 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.87D+00 9.47D-02. 132 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.21D-03 2.20D-03. 103 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 2.60D-07 3.88D-05. 18 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 3.51D-11 4.25D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 7.62D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.21D-13 Solved reduced A of dimension 652 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 481.621 21.684 351.315 1.661 11.607 132.565 916.967 88.348 727.889 -8.161 41.979 237.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6361.700S Fri Jan 5 10:32:43 2018 -18.79320 -18.73971 -14.04616 -13.99905 -10.01050 -9.96342 -9.95901 -9.95398 -9.95117 -9.93498 -9.91750 -9.91655 -9.91465 -9.91419 -9.91231 -9.91188 -9.90977 -9.90941 -9.90922 -9.90800 -9.90776 -9.90723 -9.90620 -9.90438 -9.90397 -9.90115 -0.96814 -0.95339 -0.86671 -0.85596 -0.80491 -0.77035 -0.76754 -0.72775 -0.69903 -0.68385 -0.68014 -0.67900 -0.67310 -0.64607 -0.63674 -0.60249 -0.58266 -0.55506 -0.55105 -0.54541 -0.53513 -0.51293 -0.50775 -0.48399 -0.47335 -0.46809 -0.44734 -0.43306 -0.42930 -0.41727 -0.41281 -0.41018 -0.40265 -0.39934 -0.39594 -0.39079 -0.38467 -0.37819 -0.37553 -0.37404 -0.36639 -0.36398 -0.35512 -0.34970 -0.34719 -0.34325 -0.33419 -0.32623 -0.31998 -0.31432 -0.30839 -0.30218 -0.29659 -0.28292 -0.27963 -0.27249 -0.23547 -0.23094 -0.22865 -0.22487 -0.21482 -0.20507 -0.18542 -0.16951 -0.10327 -0.06415 -0.03775 -0.03450 -0.02898 -0.01729 0.00997 0.02745 0.04208 0.04383 0.08737 0.09104 0.09440 0.09693 0.10202 0.10655 0.11488 0.11893 0.12237 0.12866 0.13338 0.14063 0.14277 0.14536 0.15066 0.15401 0.16274 0.16811 0.17067 0.17299 0.17612 0.17639 0.18041 0.19178 0.19502 0.19947 0.20461 0.21122 0.21443 0.22202 0.22961 0.23178 0.24747 0.24881 0.25455 0.25956 0.26238 0.26405 0.27489 0.27725 0.28080 0.28283 0.29025 0.29338 0.29863 0.30128 0.30275 0.30492 0.31175 0.31701 0.31990 0.32479 0.33263 0.33522 0.34000 0.34551 0.34876 0.35337 0.36157 0.36416 0.36876 0.37109 0.37625 0.37885 0.38525 0.38534 0.38705 0.39289 0.39491 0.39790 0.40350 0.40725 0.41394 0.41676 0.42010 0.42265 0.43007 0.43471 0.43831 0.43926 0.45096 0.45706 0.46386 0.47022 0.48159 0.48826 0.50091 0.50756 0.51658 0.52061 0.52970 0.53334 0.54689 0.56484 0.56808 0.57181 0.58403 0.59395 0.60051 0.60552 0.61816 0.62769 0.63017 0.63638 0.64806 0.65339 0.66164 0.66235 0.68170 0.68807 0.70735 0.71934 0.73170 0.74378 0.76388 0.77054 0.77276 0.78323 0.79165 0.80282 0.82216 0.83254 0.85001 0.86212 0.87796 0.89458 0.91207 0.91985 0.92617 0.93406 0.95376 0.95956 0.96692 0.98093 0.98818 0.99701 1.01169 1.01741 1.03265 1.04433 1.04554 1.04629 1.05717 1.07358 1.07907 1.09318 1.10696 1.13326 1.14364 1.15615 1.16008 1.16985 1.18899 1.20474 1.21782 1.22270 1.24334 1.25680 1.28916 1.29117 1.32153 1.36307 1.39686 1.41743 1.45205 1.47147 1.48165 1.55718 1.68179 1.79281 22.25985 22.33219 22.40912 22.45175 22.51220 22.53055 22.54054 22.57313 22.58232 22.59778 22.60733 22.62043 22.63147 22.65129 22.68830 22.70772 22.72594 22.73397 22.75479 22.77756 22.79878 22.82597 31.49114 31.58793 41.54242 41.55925 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 42 43 44 O O N N C C C C 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 -0.264853 -0.248369 0.034893 -0.449789 0.239557 0.283093 0.239047 0.238802 -0.449706 -0.575795 -0.394744 -0.422322 -0.375013 0.534208 -0.490919 -0.229439 -0.269687 0.262573 -0.388398 -0.336832 0.204848 -0.331981 -0.354041 0.316052 -0.801761 -0.538232 0.355184 0.244709 0.245039 0.284970 0.219005 0.228600 0.231127 0.308893 0.255596 0.269999 0.241473 0.252670 0.235842 0.269959 0.236245 0.221152 0.245049 0.223298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.264853 -0.248369 0.034893 -0.140896 0.239557 0.283093 0.239047 0.238802 -0.449706 -0.220611 -0.150035 -0.177283 -0.090043 0.534208 -0.271913 -0.000839 -0.038560 0.262573 -0.132802 -0.066833 0.204848 -0.090508 -0.101372 0.316052 -0.059716 0.151266 0.00000 8.64768460e-01 6.56008508e-01 -3.34390320e-01 4.81621193e+02 2.16840430e+01 3.51314617e+02 1.66113431e+00 1.16065807e+01 1.32564816e+02 -76.3884 -5.5716 -3.2271 -0.0003 0.0005 0.0008 4.7322 25.0252 32.9398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.3858 24.9977 32.9332 39.5555 56.5405 62.3602 77.9618 97.8168 110.4854 136.6232 143.9872 163.7500 166.7319 211.0740 221.2525 232.2490 255.9464 281.6695 319.2401 348.1650 356.2605 381.6266 411.4937 416.0837 424.2402 434.0717 454.5247 484.4729 517.1967 529.5815 532.8853 547.2960 560.7582 572.8764 603.9708 628.6728 640.6872 641.9115 661.7911 676.9155 694.2443 722.5945 733.2645 754.6782 756.7861 791.0691 810.0858 811.6299 817.2995 831.8614 835.5667 857.2520 893.7992 928.0808 938.2009 946.4425 953.7066 961.1646 964.4549 970.9609 985.3633 988.4997 991.2984 996.5546 1005.6455 1030.4783 1035.6464 1072.9184 1107.8213 1111.6268 1116.6440 1140.2496 1156.4304 1166.9734 1170.8601 1185.4237 1207.5537 1221.4594 1228.8135 1244.7801 1274.9352 1280.7112 1296.7595 1310.1807 1351.5762 1369.3205 1377.0510 1385.2828 1426.7182 1435.6819 1439.4926 1444.6968 1451.9487 1461.9155 1467.1212 1469.1756 1472.3468 1485.1758 1491.9065 1513.4604 1561.1371 1587.0660 1588.3359 1599.8206 1612.6186 1623.6882 1631.3646 1636.5917 2959.5372 2986.6725 3047.8109 3071.4501 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