Gaussian 09 GINC-KIMIK2073 CBGUSER 000271836 EM64L-G09RevD.01 15-Mar-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 314.2295999999998 0 1 AuxInfo=1/0/N:25,21,24,22,23,18,17,15,19,20,13,14,16,6,10,12,8,5,7,9,11,4,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:44OO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s2s5;s8;s1s3s5;s9;s8;s10;s10;s4s14;s13;s15s17;s12;s12;s1;s19;s20;s22s23;s21;s5;s6;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27602.inp" -scrdir="/scratch/" chk=000271836.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271836 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 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 25 11 21 9 11 7 16 6 9 11 26 7 27 28 8 10 13 12 14 15 19 20 17 29 16 30 18 31 32 18 33 34 22 35 23 36 25 37 38 24 39 24 40 41 42 43 44 1.3748 1.4651 1.2118 1.2044 1.3342 1.3866 1.5402 1.535 1.517 1.1297 1.5077 1.1168 1.1169 1.4463 1.4203 1.4282 1.4897 1.43 1.4308 1.4022 1.4051 1.3729 1.0962 1.376 1.0871 1.3726 1.0886 1.0953 1.4253 1.0893 1.09 1.3971 1.0935 1.3966 1.0932 1.5134 1.1053 1.1048 1.3993 1.0891 1.3988 1.0893 1.0901 1.0962 1.1019 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 6 6 6 9 9 11 5 5 5 7 7 27 4 4 6 7 7 10 2 2 5 8 8 14 1 1 3 9 9 19 8 8 17 10 10 16 10 10 18 4 4 14 13 13 18 15 15 17 12 12 22 12 12 23 1 1 1 25 25 37 19 19 24 20 20 24 22 22 23 21 21 21 42 42 43 1 4 5 5 5 5 5 5 6 6 6 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 21 16 9 11 26 11 26 26 7 27 28 27 28 28 6 8 8 10 13 13 5 12 12 14 15 15 3 5 5 19 20 20 17 29 29 16 30 30 18 31 31 14 32 32 18 33 33 17 34 34 22 35 35 23 36 36 25 37 38 37 38 38 24 39 39 24 40 40 23 41 41 42 43 44 43 44 44 118.2147 118.9324 111.6997 108.9174 109.2128 112.0213 106.2775 108.6124 111.1788 110.293 110.5426 110.0918 110.2403 104.2867 116.3369 122.7105 120.9523 117.5068 123.3791 119.1133 120.0928 121.8125 118.0696 118.8205 119.3555 121.824 123.1287 107.7274 129.1409 122.3343 117.7804 119.8563 120.4356 119.0524 120.511 119.2136 119.4288 121.3573 120.1981 118.7057 121.096 122.814 114.5021 122.6839 120.4159 120.7431 118.8407 120.4792 120.8284 118.6922 119.8853 120.5143 119.599 120.0549 119.508 120.4368 110.1658 100.6263 108.1346 113.5278 112.7668 110.835 120.1467 119.853 120.0002 119.9397 119.9335 120.1262 120.112 119.9473 119.9406 111.4844 111.0799 111.8314 107.3622 107.9236 106.9253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 11 11 11 16 16 7 7 9 9 9 11 11 11 26 26 26 6 6 11 11 26 26 6 6 9 9 26 26 5 5 27 27 28 28 4 4 6 6 7 7 13 13 7 7 10 10 2 2 5 5 8 8 15 15 8 8 14 14 9 9 20 20 9 9 19 19 8 8 29 29 10 10 30 30 10 10 31 31 13 13 33 33 12 12 35 35 12 12 36 36 1 1 1 37 37 37 38 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 11 11 21 21 21 7 7 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 3 5 25 37 38 6 8 14 32 7 27 28 7 27 28 7 27 28 2 12 2 12 2 12 1 3 1 3 1 3 4 8 4 8 4 8 10 13 10 13 14 15 14 15 17 29 17 29 19 20 19 20 16 30 16 30 18 31 18 31 22 35 22 35 23 36 23 36 18 33 18 33 4 32 4 32 17 34 17 34 15 34 15 34 24 39 24 39 24 40 24 40 42 43 44 42 43 44 42 43 44 23 41 23 41 22 41 22 41 -1.1425 178.2848 74.2027 -165.6922 -49.4448 179.6373 -0.1539 -0.3022 179.7725 -127.2573 -4.8418 109.9636 108.4811 -129.1033 -14.298 -9.9902 112.4253 -132.7693 17.1152 -164.6762 139.6182 -42.1732 -101.9079 76.3007 -125.8635 53.518 110.065 -70.5535 -7.0158 172.3657 -98.912 80.8832 138.5562 -41.6486 24.041 -156.1638 0.4597 -179.2018 -179.3221 1.0164 -0.3221 179.7661 179.3543 -0.5574 -179.8477 0.508 0.496 -179.1484 144.7915 -33.2447 -33.3845 148.5793 -0.0922 -179.9051 179.8173 0.0044 0.2559 -179.8654 -179.6531 0.2256 -178.1402 2.2888 -0.1435 -179.7146 178.8047 -0.9808 0.7179 -179.0676 -0.1248 -179.9312 179.5144 -0.292 0.4237 -179.657 -179.7671 0.1522 0.1193 179.9588 -179.7565 0.0831 -0.1878 179.9692 179.6222 -0.2207 -0.3811 179.4841 179.1938 -0.9409 -0.7659 179.5175 179.0176 -0.699 171.0845 -69.2186 50.1568 59.1125 178.8094 -61.8153 -68.0034 51.6934 171.0688 0.3344 -179.7658 -179.5306 0.3691 0.2408 -179.6589 179.9568 0.0571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 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= 17766 NPrTT= 91533 LenC2= 15254 LenP2D= 47763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.53D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00170 0.00392 0.00496 0.00586 0.00777 0.01090 0.01483 0.01636 0.01694 0.01736 0.01798 0.01911 0.01922 0.01968 0.02002 0.02019 0.02049 0.02077 0.02082 0.02099 0.02102 0.02107 0.02111 0.02115 0.02122 0.02157 0.02208 0.02232 0.02266 0.02341 0.03455 0.04091 0.04285 0.04988 0.05087 0.05234 0.05488 0.05628 0.05680 0.05858 0.06725 0.09244 0.11668 0.13087 0.13795 0.15547 0.15801 0.15956 0.15995 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16027 0.16032 0.16037 0.17362 0.19402 0.20892 0.21728 0.22000 0.22024 0.22062 0.22330 0.22662 0.23552 0.24040 0.24429 0.24656 0.24899 0.25061 0.25160 0.25357 0.26144 0.26973 0.28325 0.30191 0.30617 0.30902 0.31096 0.31777 0.31883 0.32560 0.33093 0.33200 0.33451 0.33491 0.33998 0.34174 0.34205 0.34271 0.34333 0.34453 0.34808 0.34831 0.34896 0.34911 0.34944 0.35011 0.35157 0.35853 0.37413 0.38076 0.39017 0.40161 0.40865 0.41049 0.41621 0.41870 0.44384 0.45280 0.45718 0.45925 0.46516 0.47468 0.48388 0.48557 0.49758 0.52280 0.56556 0.80741 1.01193 RFO step: Lambda=-7.70756735D-09. 1 2 0.00068254 0.00000013 0.00000005 0.00000001 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 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 D108 D109 2.64041 2.83321 2.38640 2.36042 2.55647 2.61479 2.95052 2.93616 2.89584 2.09059 2.86666 2.08500 2.08209 2.74162 2.73767 2.71099 2.83622 2.70797 2.70852 2.68740 2.68842 2.64088 2.06888 2.63388 2.07018 2.63835 2.07198 2.06986 2.70379 2.07007 2.07037 2.66713 2.06834 2.65981 2.06896 2.89297 2.08160 2.08587 2.67235 2.07006 2.67702 2.06987 2.07083 2.08993 2.08359 2.08663 2.02647 2.07241 1.94185 1.90020 1.91851 1.93774 1.88872 1.87567 1.95240 1.88576 1.89867 1.95882 1.89791 1.86762 2.02744 2.13585 2.11974 2.06016 2.15271 2.07032 2.09654 2.10849 2.07771 2.06100 2.08522 2.13696 2.16255 1.93211 2.18810 2.14540 2.05687 2.08071 2.10738 2.09103 2.08473 2.07989 2.09775 2.10554 2.10344 2.07573 2.10401 2.15705 2.00967 2.11647 2.10203 2.09489 2.08625 2.09797 2.09829 2.08692 2.09642 2.10681 2.07996 2.10359 2.06165 2.11795 1.93881 1.80342 1.88597 1.96081 1.94484 1.92386 2.09905 2.09059 2.09354 2.09380 2.09461 2.09478 2.09278 2.09495 2.09545 1.91104 1.93423 1.94052 1.88791 1.88625 1.90251 -0.03923 3.07245 1.48350 -2.69356 -0.65488 3.12250 -0.00039 -0.00347 3.13650 -2.75195 -0.58736 1.43430 1.39018 -2.72841 -0.70674 -0.66010 1.50450 -2.75702 -0.04592 3.06357 2.07336 -1.10034 -2.15536 0.95413 -1.95989 1.15125 2.17977 -0.99227 0.11738 -3.05466 -1.69767 1.42541 2.46246 -0.69765 0.39971 -2.76041 0.00454 -3.13811 -3.11737 0.02316 -0.00493 3.13952 3.13767 -0.00106 -3.13785 0.01457 0.00267 -3.12809 2.98292 -0.13708 -0.12634 3.03684 0.00147 -3.13816 3.14012 0.00049 -0.00211 3.13758 -3.14072 -0.00103 -3.11717 0.02410 0.00255 -3.13937 3.12413 -0.01823 0.00330 -3.13906 -0.00114 -3.13792 3.12966 -0.00712 0.00288 -3.13699 -3.14068 0.00263 0.00371 3.14103 -3.13595 0.00137 -0.00210 -3.13944 3.13471 -0.00264 -0.00544 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0.00001 0.00000 0.00000 -0.00001 0.00018 0.00014 -0.00003 -0.00004 -0.00003 -0.00012 0.00008 0.00001 -0.00010 0.00011 0.00005 0.00011 0.00019 0.00012 0.00019 0.00012 0.00005 0.00012 -0.00015 -0.00024 -0.00018 -0.00027 -0.00019 -0.00027 -0.00032 -0.00036 -0.00026 -0.00030 -0.00024 -0.00028 0.00019 -0.00001 0.00018 -0.00002 0.00019 -0.00002 -0.00010 -0.00012 0.00012 0.00010 0.00003 0.00002 0.00005 0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00012 0.00008 0.00021 0.00017 0.00005 0.00002 0.00007 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00007 0.00002 0.00011 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00008 0.00004 -0.00004 0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00008 -0.00008 0.00001 0.00001 0.00000 0.00000 -0.00014 -0.00014 -0.00015 -0.00015 -0.00015 -0.00015 -0.00012 -0.00013 -0.00013 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00001 -0.00006 0.00006 0.00003 0.00001 0.00005 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00005 -0.00003 -0.00001 0.00003 0.00007 -0.00002 -0.00011 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00020 0.00029 0.00007 0.00007 0.00009 -0.00022 0.00011 -0.00001 -0.00014 0.00035 0.00028 0.00036 0.00038 0.00032 0.00039 0.00035 0.00029 0.00036 -0.00006 -0.00018 -0.00005 -0.00017 -0.00011 -0.00023 -0.00061 -0.00051 -0.00062 -0.00052 -0.00055 -0.00045 -0.00001 -0.00033 -0.00005 -0.00037 -0.00003 -0.00035 -0.00012 -0.00010 0.00022 0.00024 0.00003 0.00003 0.00001 0.00002 -0.00005 -0.00001 -0.00004 0.00001 -0.00004 -0.00005 0.00008 0.00007 0.00007 0.00001 0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00005 -0.00001 0.00000 -0.00008 0.00006 -0.00002 0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00014 -0.00015 -0.00015 -0.00015 -0.00014 -0.00014 -0.00014 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 2.64044 2.83321 2.38638 2.36039 2.55646 2.61480 2.95046 2.93622 2.89586 2.09059 2.86671 2.08499 2.08209 2.74164 2.73765 2.71100 2.83623 2.70798 2.70852 2.68738 2.68842 2.64086 2.06888 2.63386 2.07018 2.63834 2.07198 2.06986 2.70379 2.07007 2.07036 2.66713 2.06833 2.65981 2.06896 2.89296 2.08161 2.08587 2.67234 2.07006 2.67702 2.06987 2.07083 2.08993 2.08359 2.08663 2.02647 2.07242 1.94188 1.90022 1.91856 1.93768 1.88870 1.87566 1.95244 1.88583 1.89865 1.95871 1.89789 1.86766 2.02745 2.13584 2.11974 2.06016 2.15272 2.07031 2.09653 2.10846 2.07773 2.06101 2.08523 2.13694 2.16254 1.93214 2.18808 2.14540 2.05686 2.08072 2.10739 2.09102 2.08472 2.07988 2.09775 2.10555 2.10344 2.07572 2.10402 2.15705 2.00965 2.11649 2.10203 2.09490 2.08624 2.09796 2.09830 2.08692 2.09641 2.10679 2.07998 2.10357 2.06167 2.11794 1.93880 1.80344 1.88598 1.96081 1.94483 1.92386 2.09905 2.09059 2.09355 2.09380 2.09460 2.09478 2.09278 2.09495 2.09545 1.91104 1.93424 1.94053 1.88791 1.88625 1.90249 -0.03903 3.07274 1.48358 -2.69349 -0.65480 3.12228 -0.00028 -0.00348 3.13636 -2.75161 -0.58708 1.43466 1.39056 -2.72809 -0.70635 -0.65975 1.50478 -2.75666 -0.04598 3.06339 2.07331 -1.10050 -2.15547 0.95390 -1.96050 1.15074 2.17915 -0.99279 0.11683 -3.05511 -1.69768 1.42507 2.46241 -0.69803 0.39968 -2.76076 0.00443 -3.13821 -3.11714 0.02341 -0.00491 3.13955 3.13768 -0.00105 -3.13791 0.01457 0.00264 -3.12808 2.98288 -0.13713 -0.12626 3.03691 0.00154 -3.13815 3.14018 0.00049 -0.00211 3.13758 -3.14071 -0.00102 -3.11717 0.02412 0.00256 -3.13934 3.12414 -0.01823 0.00330 -3.13906 -0.00110 -3.13787 3.12965 -0.00712 0.00280 -3.13693 -3.14071 0.00275 0.00370 3.14103 -3.13596 0.00137 -0.00211 -3.13946 3.13468 -0.00267 -0.00544 3.13475 3.13644 -0.00655 -0.00626 3.13589 3.13613 -0.00491 3.06994 -1.13203 0.98686 1.05946 3.14068 -1.02361 -1.10931 0.97191 3.09080 0.00249 -3.13936 -3.13770 0.00364 0.00336 -3.13798 -3.13879 0.00305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.003096 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495755e-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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 25 11 21 9 11 7 16 6 9 11 26 7 27 28 8 10 13 12 14 15 19 20 17 29 16 30 18 31 32 18 33 34 22 35 23 36 25 37 38 24 39 24 40 41 42 43 44 1.3972 1.4993 1.2628 1.2491 1.3528 1.3837 1.5613 1.5537 1.5324 1.1063 1.517 1.1033 1.1018 1.4508 1.4487 1.4346 1.5009 1.433 1.4333 1.4221 1.4227 1.3975 1.0948 1.3938 1.0955 1.3962 1.0964 1.0953 1.4308 1.0954 1.0956 1.4114 1.0945 1.4075 1.0948 1.5309 1.1015 1.1038 1.4141 1.0954 1.4166 1.0953 1.0958 1.1059 1.1026 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 6 6 6 9 9 11 5 5 5 7 7 27 4 4 6 7 7 10 2 2 5 8 8 14 1 1 3 9 9 19 8 8 17 10 10 16 10 10 18 4 4 14 13 13 18 15 15 17 12 12 22 12 12 23 1 1 1 25 25 37 19 19 24 20 20 24 22 22 23 21 21 21 42 42 43 1 4 5 5 5 5 5 5 6 6 6 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 21 16 9 11 26 11 26 26 7 27 28 27 28 28 6 8 8 10 13 13 5 12 12 14 15 15 3 5 5 19 20 20 17 29 29 16 30 30 18 31 31 14 32 32 18 33 33 17 34 34 22 35 35 23 36 36 25 37 38 37 38 38 24 39 39 24 40 40 23 41 41 42 43 44 43 44 44 116.1079 118.7404 111.2601 108.8732 109.9228 111.0243 108.216 107.4678 111.8644 108.0459 108.7858 112.2319 108.7423 107.0066 116.1637 122.3754 121.452 118.0383 123.3412 118.6205 120.1227 120.8074 119.0439 118.0866 119.4744 122.4388 123.9049 110.7018 125.3689 122.9226 117.8502 119.2158 120.744 119.8069 119.4462 119.1688 120.1923 120.6388 120.5185 118.9306 120.5508 123.5897 115.1454 121.2648 120.4375 120.0286 119.5334 120.2047 120.2232 119.5716 120.116 120.7111 119.1729 120.5267 118.1236 121.3497 111.0857 103.3285 108.0578 112.3463 111.431 110.229 120.2668 119.7819 119.9513 119.9659 120.0122 120.0218 119.9075 120.032 120.0605 109.4944 110.8233 111.1838 108.1692 108.0743 109.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 21 21 11 11 11 16 16 7 7 9 9 9 11 11 11 26 26 26 6 6 11 11 26 26 6 6 9 9 26 26 5 5 27 27 28 28 4 4 6 6 7 7 13 13 7 7 10 10 2 2 5 5 8 8 15 15 8 8 14 14 9 9 20 20 9 9 19 19 8 8 29 29 10 10 30 30 10 10 31 31 13 13 33 33 12 12 35 35 12 12 36 36 1 1 1 37 37 37 38 38 38 19 19 39 39 20 20 40 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 11 11 21 21 21 7 7 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 3 5 25 37 38 6 8 14 32 7 27 28 7 27 28 7 27 28 2 12 2 12 2 12 1 3 1 3 1 3 4 8 4 8 4 8 10 13 10 13 14 15 14 15 17 29 17 29 19 20 19 20 16 30 16 30 18 31 18 31 22 35 22 35 23 36 23 36 18 33 18 33 4 32 4 32 17 34 17 34 15 34 15 34 24 39 24 39 24 40 24 40 42 43 44 42 43 44 42 43 44 23 41 23 41 22 41 22 -2.2475 176.0385 84.9985 -154.3298 -37.5221 178.9059 -0.0222 -0.1989 179.708 -157.6753 -33.6532 82.1796 79.6517 -156.3262 -40.4934 -37.8208 86.2013 -157.9659 -2.6312 175.5295 118.7947 -63.0446 -123.4931 54.6676 -112.2936 65.9619 124.8915 -56.853 6.7253 -175.0192 -97.2691 81.6698 141.0886 -39.9726 22.9015 -158.1597 0.2603 -179.8005 -178.612 1.3272 -0.2826 179.8811 179.7753 -0.061 -179.7857 0.8349 0.1531 -179.2263 170.9089 -7.8541 -7.2389 173.9982 0.0844 -179.8031 179.9155 0.028 -0.121 179.7699 -179.9499 -0.0589 -178.6005 1.3807 0.1464 -179.8724 178.9994 -1.0447 0.1891 -179.855 -0.0652 -179.7896 179.3164 -0.408 0.1652 -179.7362 -179.9478 0.1508 0.2125 179.9675 -179.6766 0.0783 -0.1202 -179.8768 179.6055 -0.1511 -0.3119 179.6077 179.7066 -0.3738 -0.3586 179.6733 179.6869 -0.2812 175.9025 -64.8526 56.5512 60.7112 179.9561 -58.6401 -63.5504 55.6945 177.0983 0.1427 -179.8718 -179.7767 0.2088 0.1924 -179.7931 -179.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 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6.898223 8.768810 9.412035 3.862626 5.315918 2.181609 4.341186 5.667951 5.237654 1.102589 4.688158 6.404562 5.436767 7.342530 8.580026 9.731286 7.080027 9.328550 10.369362 3.540723 6.006191 3.111805 2.516979 4.419888 6.561626 5.895066 1.788657 0.000000 2.743461 6.464371 3.996329 6.320158 4.730673 6.031264 6.323194 7.003099 5.265341 7.623073 3.637879 4.753646 7.452187 7.592959 8.558883 6.968472 8.385465 8.901683 3.705874 5.778597 2.187367 3.966327 5.944943 5.148756 1.104197 4.606296 6.882702 6.216696 7.301971 8.286297 9.187442 7.226650 8.917349 9.754635 3.100531 6.662773 2.553958 3.110088 3.634849 6.926722 5.685464 1.788883 1.796642 0.000000 0.3312600 0.1396722 0.1181984 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= 283 283 283 283 283 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 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= 17766 NPrTT= 91533 LenC2= 15231 LenP2D= 47369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.73D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 282 282 282 283 283 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1090.22224288005 -1090.20445928764 0.017783592413 -1090.47724235265 -0.272783065012 -1090.46588639507 0.011355957586 -1090.61048260522 -0.144596210154 -1090.62894443361 -0.018461828386 -1090.63033646534 -0.001392031731 -1090.63067177548 -0.000335310142 -1090.63069420942 -0.000022433942 -1090.63080586900 -0.000111659579 -1090.63081616191 -0.000010292905 -1090.63080923121 0.000006930702 -1090.63081797766 -0.000008746456 -1090.63081818981 -0.000000212151 -1090.63081819300 -0.000000003184 -1090.63081819316 -0.000000000167 -1090.63081819323 -0.000000000066 -1090.63081819324 -0.000000000006 -1090.63081819 18 1.086444919246e+03 -6.733750170078e+03 2.460692291959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39822445e-01 1.35065960e-01 -1.69063654e+00 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 8 7 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 1 0.011507802 0.005115275 -0.013878190 0.001125532 0.060015481 0.045484376 -0.028803709 -0.030633518 0.056049348 0.007826307 -0.013659088 0.001076686 0.008077954 0.000995030 -0.004311598 0.001775754 0.003962360 0.021581027 -0.004347507 0.005674676 0.005459172 -0.010015764 -0.003224311 0.003922157 -0.006975682 -0.048367947 -0.039768623 0.014548285 0.001409266 -0.005869223 0.026374692 0.031945614 -0.047096447 0.004300314 0.003186479 0.006587935 -0.014864169 -0.013019494 0.007696949 0.004580126 0.007956137 -0.003280951 0.008209213 -0.013939454 0.000634774 -0.006991604 -0.012220215 0.004315510 0.005055578 0.015101312 -0.004987319 -0.006097825 0.016028526 -0.001801146 0.010213128 -0.005479591 -0.006772822 -0.003828033 0.006517242 0.007998956 0.006805615 -0.004832887 -0.005594117 0.000459111 -0.002774214 -0.008521048 -0.007534925 0.004172572 0.006180846 -0.009081543 -0.001880303 -0.007705588 -0.011660935 -0.002418233 0.003190561 -0.008296985 -0.004850466 0.010041512 -0.000176706 -0.003674400 -0.007463867 0.003531030 0.004015488 -0.009039493 0.001315943 0.001515037 -0.000539099 0.005547380 -0.000867329 -0.001474411 0.005043799 0.000275982 -0.001647020 0.001212066 0.000870073 -0.000599751 -0.002932755 0.003031721 0.000358687 0.002492853 0.003004194 -0.001486249 -0.000365549 0.001164445 -0.000219631 0.001153650 0.000359866 0.001208359 -0.003115477 -0.006668337 0.001752094 -0.001214366 -0.002383832 -0.001230160 0.000290856 -0.001403212 -0.004235919 -0.003663465 0.001150028 0.001427513 -0.003231122 -0.000421299 -0.002210963 0.000082291 -0.005948141 -0.002435678 0.000839964 -0.000600100 0.001142277 0.000828879 0.001799567 -0.003939425 0.060015481 0.013296443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.65082453249 -1090.65083725811 -0.000012725618 -1090.65083700679 0.000000251322 -1090.65083732053 -0.000000313737 -1090.65083734641 -0.000000025884 -1090.65083735028 -0.000000003864 -1090.65083735079 -0.000000000510 -1090.65083735078 0.000000000003 -1090.65083735073 0.000000000053 -1090.65083735 9 1.085250829825e+03 -6.669980485419e+03 2.429555992787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807901 -18.764448 -18.761294 -13.995458 -10.031631 -10.000053 -9.956544 -9.949547 -9.934198 -9.933217 -9.932326 -9.929603 -9.928185 -9.925675 -9.923659 -9.922063 -9.921579 -9.920710 -9.919925 -9.919559 -9.919491 -9.918900 -9.915462 -9.902470 -9.895265 -1.007863 -0.960666 -0.931770 -0.865135 -0.792543 -0.788796 -0.750069 -0.721911 -0.706838 -0.701769 -0.692002 -0.689331 -0.671832 -0.625598 -0.596972 -0.582980 -0.574218 -0.568108 -0.557516 -0.533257 -0.517662 -0.493376 -0.481044 -0.470549 -0.466254 -0.458071 -0.445656 -0.436524 -0.422604 -0.415532 -0.413104 -0.412566 -0.399242 -0.398991 -0.392470 -0.386935 -0.382942 -0.382638 -0.374861 -0.367807 -0.358593 -0.356493 -0.348746 -0.342974 -0.333176 -0.330469 -0.326834 -0.323849 -0.321356 -0.316907 -0.312280 -0.310582 -0.299729 -0.294882 -0.267099 -0.257187 -0.243784 -0.243570 -0.240567 -0.229399 -0.216146 -0.207279 -0.201243 -0.104057 -0.087156 -0.059519 -0.054756 -0.044840 -0.020644 -0.016088 0.030992 0.051882 0.079110 0.081665 0.090508 0.094245 0.100224 0.107523 0.111827 0.114335 0.115244 0.119301 0.122106 0.124465 0.127699 0.138405 0.140687 0.141890 0.152846 0.155586 0.160033 0.163442 0.171318 0.175239 0.181267 0.186409 0.193464 0.196294 0.200019 0.203765 0.207591 0.210506 0.220574 0.224894 0.231572 0.236012 0.240287 0.246691 0.254690 0.260159 0.260305 0.265098 0.267857 0.273301 0.274268 0.284614 0.289092 0.295088 0.299328 0.304152 0.308000 0.308842 0.319214 0.322049 0.330785 0.333879 0.337359 0.349560 0.352716 0.353807 0.357012 0.360614 0.367364 0.370209 0.374036 0.376211 0.377695 0.380705 0.386849 0.391147 0.393660 0.395350 0.401488 0.407588 0.413031 0.415799 0.418597 0.423255 0.431768 0.437624 0.445203 0.452758 0.460085 0.461011 0.467432 0.478441 0.491489 0.503175 0.506074 0.517269 0.517668 0.538118 0.541688 0.551614 0.564416 0.569514 0.582859 0.591501 0.596230 0.600923 0.609887 0.613200 0.621635 0.631482 0.642914 0.659204 0.668061 0.675875 0.704712 0.715013 0.720909 0.726555 0.745228 0.755853 0.766602 0.783610 0.796394 0.814286 0.829153 0.835243 0.844625 0.855580 0.876079 0.890362 0.893001 0.901021 0.912689 0.922729 0.940006 0.943454 0.956358 0.970765 0.976528 0.977708 0.986851 0.989254 1.011823 1.026868 1.038239 1.063634 1.072965 1.083609 1.097219 1.106088 1.111404 1.122400 1.125789 1.138892 1.161281 1.171077 1.181557 1.196041 1.208292 1.223212 1.253601 1.272602 1.301718 1.324223 1.334901 1.384283 1.411754 1.447290 1.482235 1.501115 1.539853 1.670109 1.731907 1.791206 22.278609 22.357252 22.453511 22.476118 22.489899 22.513832 22.542312 22.542868 22.560781 22.596369 22.612030 22.623118 22.657286 22.663573 22.680048 22.683582 22.696247 22.707863 22.726510 22.765877 22.776343 31.554065 41.519471 41.533753 41.578265 29.115569 29.116787 29.116496 22.045611 15.956337 15.955296 15.959541 15.954390 15.954546 15.955197 15.953700 15.953349 15.952573 15.955989 15.953946 15.955422 15.955585 15.955549 15.954612 15.954462 15.954809 15.954363 15.953450 15.955052 15.956793 2.484522 2.623316 2.817073 1.801123 1.512439 1.558149 1.510846 1.628168 1.656652 1.605432 1.583866 1.618273 1.663575 1.576045 1.654881 1.577828 1.572248 1.497694 1.475756 1.457181 1.583289 1.303603 1.297351 1.470088 1.332055 1.326953 1.337516 1.381506 1.336801 1.374575 1.432347 1.426408 1.391365 1.465615 1.657250 1.240228 1.473020 1.569939 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13242 0.85924 0.95072 0.90966 1.23195 1.07222 1.10432 0.44759 0.28373 0.28915 1.13255 0.85913 0.97766 0.86794 1.29638 1.00175 1.06501 0.43144 0.32879 0.24195 1.13253 0.85912 0.97804 0.85060 1.02920 1.19575 1.15152 0.35115 0.32415 0.33759 1.15977 0.83026 0.88831 0.76080 0.96960 1.04920 0.90075 0.02167 0.14977 0.27907 1.17427 0.81386 0.72107 0.67877 0.87110 0.84960 0.92829 0.06634 0.06495 0.13241 1.17422 0.81406 0.71857 0.72930 0.84221 0.96704 0.87922 0.05550 0.28102 0.13154 1.17444 0.81380 0.76405 0.41001 0.89579 0.86576 0.78123 -0.03817 0.11682 0.17863 1.17433 0.81373 0.74894 0.49984 0.89494 0.90690 0.81064 -0.11535 -0.04611 0.13316 1.17465 0.81366 0.78849 0.39783 0.89574 0.71665 0.83708 0.06573 0.16315 0.05111 1.17437 0.81385 0.75710 0.41905 0.89576 0.91183 0.79521 -0.22514 -0.06945 0.10498 1.17465 0.81383 0.80276 0.25956 0.74059 0.90744 0.78122 0.14508 0.04287 0.06689 1.17436 0.81384 0.75300 0.47478 0.89932 0.80791 0.89836 -0.10393 0.16450 -0.17908 1.17437 0.81395 0.75240 0.57268 0.91983 0.89955 0.79487 0.18893 0.04886 0.21267 1.17436 0.81398 0.75001 0.55786 0.91752 0.90150 0.80418 0.18833 0.02397 0.22124 1.17438 0.81400 0.75196 0.56267 0.91424 0.90401 0.79399 0.18231 0.10548 0.21649 1.17441 0.81413 0.76634 0.49744 0.85048 0.94474 0.79059 0.13898 0.18667 0.21372 1.17441 0.81410 0.75394 0.53993 0.89086 0.92475 0.78938 0.03251 0.15507 0.19009 1.17442 0.81413 0.75605 0.53693 0.89357 0.91903 0.78886 0.04342 0.08692 0.21521 1.17439 0.81395 0.75448 0.57996 0.93858 0.76684 0.90393 0.16242 0.20755 0.03817 1.17441 0.81400 0.75613 0.55987 0.90077 0.75483 0.94682 0.05257 0.20403 0.18810 1.17445 0.81418 0.75119 0.60871 0.93244 0.67652 0.96356 0.11607 0.06957 0.15826 1.17440 0.81410 0.75395 0.53331 0.90065 0.77948 0.92781 -0.01776 0.22666 0.16692 1.17441 0.81413 0.75478 0.53671 0.92863 0.77756 0.90061 0.14210 0.22341 -0.01909 1.17445 0.81412 0.75965 0.53442 0.91830 0.75931 0.91354 0.09625 0.19820 0.05706 1.17423 0.81440 0.72746 0.67757 0.87585 0.91863 0.92467 0.13629 0.19959 0.21297 0.50782 0.20810 0.50767 0.23798 0.50681 0.20573 0.51645 0.23337 0.51360 0.25330 0.51492 0.24743 0.51688 0.24410 0.51539 0.25237 0.51552 0.25229 0.51427 0.21799 0.51010 0.21184 0.51598 0.25968 0.50980 0.24799 0.51555 0.25243 0.51519 0.24977 0.51525 0.25045 0.50683 0.27434 0.50772 0.23532 0.50927 0.27356 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 O N 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 H -0.281012 -0.202602 -0.209648 -0.009211 -0.300673 -0.592689 0.037651 0.178990 0.095906 0.422431 0.265113 0.296937 -0.378112 -0.352940 -0.419544 -0.377511 -0.265025 -0.228542 -0.340277 -0.351518 -0.264937 -0.259525 -0.233259 -0.225299 -0.661649 0.284082 0.254352 0.287459 0.250176 0.233097 0.237649 0.239012 0.232242 0.232189 0.267739 0.278068 0.224342 0.242204 0.232021 0.235047 0.234299 0.218832 0.256961 0.217171 0.00000 3.23075840e-01 4.25644040e-01 -2.24883682e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8212 1.0819 -5.7160 5.8751 -119.5648 -136.2026 -150.0572 -0.0042 4.2704 6.2185 15.7101 -0.9277 -14.7823 -0.0042 4.2704 6.2185 -50.6461 -7.6626 -15.8074 18.7385 29.1603 -54.3549 -37.1903 -8.4581 -34.7029 -16.9604 -7175.6832 -2853.7732 -1393.2686 -589.2728 -498.1064 -333.9329 -53.3019 -387.5640 -87.3617 -1864.2836 -1603.6957 -782.2764 -107.0928 -208.5978 -122.5805 0 -1090.6508374 4.646E-9 9.361E-6 11.6800412,-0.689731,-10.9903103,-0.0030957,3.1749038,4.6233281 C01 [X(C21H19N1O3)] 0.3230758 0.425644 -2.2488368 @ 0.000005141 -0.000005014 -0.000024085 0.000000023 -0.000005434 -0.000013992 0.000013215 0.000015818 -0.000014980 -0.000005931 0.000008252 -0.000006238 0.000031297 0.000001199 0.000015013 -0.000043415 -0.000002574 -0.000009667 0.000026847 0.000001619 0.000023764 0.000006317 -0.000002267 -0.000010968 -0.000012764 -0.000005127 0.000024009 -0.000013746 0.000007947 -0.000002139 -0.000014635 -0.000017984 0.000033662 -0.000009387 -0.000000467 -0.000010053 -0.000000902 0.000005926 -0.000005781 0.000004331 -0.000002095 0.000001776 0.000000194 0.000005970 -0.000004992 0.000011608 0.000002259 -0.000022765 -0.000007699 -0.000000443 0.000002516 -0.000000958 0.000003639 -0.000002392 0.000003924 -0.000001003 0.000007991 0.000006243 -0.000001828 0.000013687 0.000001471 0.000004917 -0.000001684 -0.000007511 -0.000000344 0.000002950 -0.000002296 -0.000005428 0.000003854 -0.000000393 -0.000004279 0.000007000 0.000005618 0.000004150 -0.000000685 -0.000002565 -0.000000106 -0.000001924 0.000016231 -0.000001995 -0.000002501 0.000004080 -0.000005502 -0.000006666 0.000000637 0.000001175 -0.000000135 -0.000000155 0.000005873 -0.000007626 -0.000002485 0.000004047 -0.000004945 0.000002050 0.000003473 -0.000001216 -0.000002533 0.000002643 0.000001341 -0.000005346 0.000004526 -0.000002355 -0.000001314 -0.000000873 0.000004313 -0.000002295 -0.000004450 0.000004311 0.000001570 -0.000000774 -0.000003340 0.000001679 -0.000001638 -0.000002618 -0.000002433 -0.000000999 0.000004587 -0.000001462 -0.000005294 0.000008575 -0.000003244 -0.000002685 0.000007306 0.000001859 -0.000001752 -0.000002117 0.000000890 -0.000002347 -0.000000733 -0.000001757 -0.000000730 -0.000000058 314.2295999999998 AuxInfo=1/0/N:25,21,24,22,23,18,17,15,19,20,13,14,16,6,10,12,8,5,7,9,11,4,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:44OO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s2s5;s8;s1s3s5;s9;s8;s10;s10;s4s14;s13;s15s17;s12;s12;s1;s19;s20;s22s23;s21;s5;s6;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000271836 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:25,21,24,22,23,18,17,15,19,20,13,14,16,6,10,12,8,5,7,9,11,4,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:44OO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s2s5;s8;s1s3s5;s9;s8;s10;s10;s4s14;s13;s15s17;s12;s12;s1;s19;s20;s22s23;s21;s5;s6;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22357.inp" -scrdir="/scratch/" chk=000271836-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 000271836 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 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000181 0.000049 0.083062 0.026114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.191575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2064.5228254699 288 676 288 88 88 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 0 314.2295999999998 AuxInfo=1/0/N:25,21,24,22,23,18,17,15,19,20,13,14,16,6,10,12,8,5,7,9,11,4,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:44OO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s2s5;s8;s1s3s5;s9;s8;s10;s10;s4s14;s13;s15s17;s12;s12;s1;s19;s20;s22s23;s21;s5;s6;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.667642 0.000000 2.336577 3.763144 0.000000 3.650512 5.187497 3.903914 0.000000 2.411304 2.445049 2.474754 3.358868 0.000000 3.429884 2.778052 3.100725 2.437441 1.561348 0.000000 3.586326 4.233706 3.935719 1.352826 2.550126 1.516973 0.000000 4.389633 4.896718 5.194764 2.457003 3.356395 2.588968 1.450804 0.000000 3.557564 1.262830 3.072060 4.788454 1.553748 2.571233 3.883902 4.548731 0.000000 5.118697 6.333792 6.194042 2.859427 4.621188 3.894103 2.485872 1.448716 5.922843 0.000000 1.397246 3.498133 1.249083 3.416389 1.532410 2.516744 3.197813 4.265629 2.543782 5.276776 0.000000 3.848484 2.405977 3.691715 5.985359 2.632671 3.969886 5.131593 5.664946 1.500861 6.961676 3.176047 0.000000 5.015906 4.571495 5.806394 3.776738 3.547250 3.032469 2.539837 1.434594 4.336954 2.479495 4.804062 5.338198 0.000000 5.132587 7.009912 6.132481 2.447685 5.102726 4.320774 2.805399 2.471245 6.552029 1.432998 5.381356 7.617492 3.777236 0.000000 6.221894 7.249615 7.481127 4.292469 5.688701 5.077426 3.799305 2.489262 6.857793 1.433285 6.477608 7.785333 2.841144 2.512211 0.000000 4.455308 6.490176 5.103609 1.383686 4.555595 3.721431 2.354758 2.795039 6.040480 2.437832 4.558920 7.160877 4.229555 1.393787 3.766912 0.000000 6.112734 5.766654 7.136567 4.918859 4.839076 4.429786 3.808450 2.461868 5.536106 2.843818 6.074210 6.369085 1.397491 4.276259 2.450781 5.079467 0.000000 6.648049 7.014806 7.883430 5.128865 5.778005 5.290293 4.305494 2.855692 6.698333 2.456811 6.812702 7.532731 2.454794 3.780469 1.396154 4.894105 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5.304270 6.756207 7.776905 8.154685 4.337381 9.322948 5.468068 2.837721 7.704678 10.000762 9.970895 9.627368 8.476708 9.592889 2.450264 2.445351 6.414763 1.414145 1.416619 0.000000 2.498583 6.315593 3.311987 5.829892 4.563516 5.700939 6.008706 6.878438 5.200741 7.501393 3.225485 4.929443 7.484751 7.319931 8.573650 6.521200 8.533457 9.034906 4.143231 5.971178 1.530891 4.627410 6.311782 5.720746 0.000000 2.375815 3.159424 3.314789 3.576489 1.106290 2.199740 2.648915 3.006645 2.170866 4.173906 2.142408 2.852827 3.043626 4.819281 5.070261 4.539370 4.175620 5.071742 2.862774 4.218503 3.874947 4.216677 5.231665 5.232823 4.656535 0.000000 4.383210 2.378272 3.962908 3.294373 2.173120 1.103333 2.187482 2.807362 2.598477 4.210115 3.426921 4.054423 2.792226 4.878242 5.206867 4.476995 4.131831 5.177996 4.875323 4.959443 5.697115 6.244413 6.309382 6.859522 6.630296 2.690096 0.000000 3.706055 3.014318 2.704915 2.513458 2.181679 1.101792 2.142248 3.453120 2.986957 4.611545 2.589825 4.390504 4.059191 4.763437 5.896406 3.886260 5.450288 6.239532 5.086753 5.381095 4.700612 6.472256 6.702994 7.172956 5.706240 3.072395 1.772681 0.000000 4.945867 3.617732 5.447493 4.135766 3.065729 2.685550 2.788579 2.195013 3.515040 3.475505 4.506394 4.534651 1.094804 4.661853 3.935788 4.874158 2.157747 3.443997 5.006680 5.489691 6.405555 6.237489 6.632472 6.957342 7.342307 2.711065 2.171942 3.723218 0.000000 5.981085 8.102684 7.091936 3.431495 6.159558 5.414603 3.900178 3.472472 7.623456 2.198304 6.358124 8.645643 4.671664 1.095492 2.765250 2.167723 4.937705 4.153726 8.518301 9.987627 6.533516 9.748874 11.053032 10.948110 8.027089 5.822495 5.962202 5.824352 5.629204 0.000000 6.945777 8.310970 8.296454 4.929940 6.655426 6.038750 4.669353 3.477898 7.888327 2.185622 7.316891 8.793513 3.937573 2.743743 1.096446 4.127381 3.449958 2.169717 8.654988 10.046543 7.844829 9.786280 11.035142 10.919085 9.195418 6.030588 6.233372 6.789486 5.032212 2.542070 0.000000 4.901787 7.273369 5.419604 2.098169 5.324726 4.535434 3.315164 3.889010 6.813054 3.444484 5.062085 7.905108 5.323588 2.174170 4.678786 1.095323 6.159263 5.891062 7.895809 9.215504 5.144645 9.181708 10.334311 10.322131 6.667148 5.397849 5.358636 4.491386 5.941721 2.520553 4.864530 0.000000 6.790991 5.923268 7.762808 5.894709 5.352999 5.075399 4.700311 3.454809 5.780477 3.939186 6.696863 6.482218 2.164518 5.371682 3.436569 6.148118 1.095435 2.189129 6.678758 7.340201 8.201253 7.668315 8.253215 8.402151 9.148793 4.676163 4.608091 6.114912 2.483907 6.016759 4.347703 7.233974 0.000000 7.621738 7.942658 8.940962 6.200856 6.793000 6.359308 5.401085 3.951189 7.639721 3.452059 7.844799 8.390491 3.440253 4.673684 2.165523 5.878228 2.189673 1.095591 8.338465 9.447536 8.810983 9.339263 10.342652 10.294321 9.956740 6.033412 6.191398 7.320363 4.337974 4.867271 2.504970 6.830541 2.511443 0.000000 2.480347 4.061656 3.652700 5.460381 2.677404 4.210769 4.806692 5.191924 2.815054 6.184081 2.712565 2.193227 5.123476 6.705961 6.955709 6.358665 6.022057 6.885601 1.094519 3.452878 3.558896 2.167022 3.926278 3.435519 3.557827 2.270672 4.693981 4.791911 4.711849 7.605313 7.826428 7.043335 6.322486 7.714822 0.000000 5.824476 2.460889 4.988061 7.396533 4.207370 5.083943 6.485766 7.052536 2.664589 8.462851 4.860836 2.165881 6.547197 9.187131 9.262399 8.683422 7.550782 8.867788 3.435387 1.094848 6.878344 3.919321 2.187057 3.447159 6.730762 4.675513 4.798642 5.285748 5.543763 10.261634 10.328257 9.430935 7.477752 9.688314 4.345964 0.000000 2.054908 6.705112 3.768736 4.522531 4.425818 5.193205 4.930264 5.628555 5.605274 5.895719 3.279511 5.755073 6.490744 5.511535 6.935243 4.832457 7.419044 7.619222 5.002370 7.058962 1.101537 5.795199 7.636692 7.086049 2.199844 4.270981 6.227757 5.338706 6.664942 6.067584 7.395907 4.912945 8.203693 8.518293 4.054715 7.754526 0.000000 2.119463 6.007687 2.466310 4.102032 4.025026 4.603862 4.659977 5.749575 5.090543 6.250805 2.572999 5.451860 6.682887 5.787014 7.507760 4.749748 7.839367 8.207315 5.083160 6.642675 1.103795 6.021548 7.380012 7.110772 2.190166 4.335792 5.672390 4.388051 6.689697 6.485203 8.072221 4.723149 8.634234 9.213884 4.369846 7.155088 1.809027 0.000000 4.637938 5.826663 5.635018 7.927286 5.080127 6.631293 7.287437 7.560732 4.738548 8.486649 4.982558 3.446731 7.301255 9.049643 9.080345 8.767395 7.979694 8.851382 2.174358 3.920170 5.209357 1.095427 3.443061 2.178664 4.497611 4.698381 6.991246 7.157313 6.825584 9.875562 9.902272 9.402058 8.060492 9.523317 2.489016 5.014719 5.623177 6.128177 0.000000 7.035002 4.878540 6.593653 9.393301 6.053544 7.246433 8.518660 8.973138 4.677078 10.297661 6.428157 3.449288 8.396237 11.043928 10.980658 10.602108 9.223161 10.501681 3.927188 2.173266 7.869086 3.443057 1.095329 2.181569 7.272106 6.252883 7.094472 7.523750 7.459270 12.069749 12.010031 11.326818 9.030932 11.216270 5.021586 2.525021 8.688021 8.355626 4.348247 0.000000 6.572535 6.142316 6.846349 9.600815 6.374289 7.841923 8.830167 9.169989 5.433100 10.298849 6.469806 3.933556 8.693954 10.978586 10.895064 10.629125 9.393542 10.485526 3.442248 3.438110 7.193734 2.179869 2.182404 1.095835 6.347165 6.254546 7.948891 8.257490 7.966292 11.898728 11.819574 11.307545 9.270020 11.135819 4.336906 4.356087 7.817517 7.931976 2.509501 2.513567 0.000000 3.450148 7.351694 4.119637 6.511013 5.600689 6.640852 6.856056 7.752501 6.270218 8.258356 4.196850 6.001303 8.453959 7.928160 9.340718 7.081944 9.486435 9.896606 5.205174 6.982860 2.167199 5.564374 7.249122 6.607550 1.105944 5.708636 7.612369 6.560208 8.370287 8.543506 9.880951 7.074097 10.144115 10.808690 4.635511 7.731821 2.542113 2.548217 5.330000 8.164769 7.135554 0.000000 2.802906 5.775732 2.827740 6.021167 4.383412 5.547743 6.118801 7.104249 4.752882 7.896164 3.039986 4.431236 7.631134 7.782904 9.024734 6.898223 8.768810 9.412036 3.862626 5.315918 2.181609 4.341187 5.667952 5.237655 1.102590 4.688159 6.404563 5.436767 7.342531 8.580025 9.731286 7.080027 9.328550 10.369363 3.540724 6.006191 3.111805 2.516979 4.419889 6.561626 5.895067 1.788657 0.000000 2.743461 6.464371 3.996329 6.320158 4.730674 6.031265 6.323194 7.003099 5.265341 7.623073 3.637880 4.753646 7.452187 7.592959 8.558883 6.968472 8.385465 8.901683 3.705873 5.778597 2.187367 3.966327 5.944943 5.148756 1.104197 4.606296 6.882702 6.216696 7.301971 8.286297 9.187442 7.226650 8.917348 9.754635 3.100531 6.662773 2.553959 3.110089 3.634849 6.926721 5.685464 1.788883 1.796643 0.000000 C21H19NO3 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 0 314.2295999999998 AuxInfo=1/0/N:25,21,24,22,23,18,17,15,19,20,13,14,16,6,10,12,8,5,7,9,11,4,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:44OO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s2s5;s8;s1s3s5;s9;s8;s10;s10;s4s14;s13;s15s17;s12;s12;s1;s19;s20;s22s23;s21;s5;s6;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3312600 0.1396722 0.1181984 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= 17766 NPrTT= 91533 LenC2= 15231 LenP2D= 47369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.73D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 281 282 283 283 283 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1090.24373721930 -1090.36005992671 -0.116322707409 -1090.42208682612 -0.062026899409 -1089.93116096510 0.490925861018 -1090.61793646706 -0.686775501961 -1090.64771157462 -0.029775107560 -1090.65051882374 -0.002807249118 -1090.65067158709 -0.000152763348 -1090.65069238799 -0.000020800902 -1090.65069934742 -0.000006959426 -1090.65079833569 -0.000098988275 -1090.65079825267 0.000000083028 -1090.65079880400 -0.000000551331 -1090.65079909214 -0.000000288147 -1090.65079912361 -0.000000031471 -1090.65079912480 -0.000000001181 -1090.65079912505 -0.000000000251 -1090.65079912509 -0.000000000044 -1090.65079912513 -0.000000000040 -1090.65079913 19 1.085251032907e+03 -6.669981103359e+03 2.429556445857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048264. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 5.21D+02 1.21D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.74D+02 3.04D+00. 132 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 5.88D-01 5.29D-02. 132 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 2.72D-04 1.22D-03. 99 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 6.93D-08 2.27D-05. 10 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 8.72D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.23D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 640 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.279 -21.693 242.523 12.087 6.716 196.703 474.676 -51.764 488.499 49.844 21.334 443.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5615.300S 2018-03-15T11:17:06.000+01:00 -18.80794 -18.76445 -18.76129 -13.99544 -10.03164 -10.00005 -9.95655 -9.94955 -9.93420 -9.93321 -9.93232 -9.92959 -9.92818 -9.92566 -9.92365 -9.92204 -9.92158 -9.92070 -9.91992 -9.91955 -9.91948 -9.91889 -9.91545 -9.90247 -9.89526 -1.00787 -0.96067 -0.93178 -0.86512 -0.79253 -0.78879 -0.75007 -0.72191 -0.70683 -0.70177 -0.69200 -0.68933 -0.67183 -0.62560 -0.59698 -0.58298 -0.57422 -0.56810 -0.55751 -0.53325 -0.51766 -0.49337 -0.48104 -0.47055 -0.46625 -0.45807 -0.44565 -0.43652 -0.42260 -0.41553 -0.41311 -0.41256 -0.39924 -0.39899 -0.39247 -0.38693 -0.38294 -0.38264 -0.37486 -0.36781 -0.35859 -0.35649 -0.34874 -0.34297 -0.33317 -0.33047 -0.32683 -0.32384 -0.32135 -0.31691 -0.31228 -0.31058 -0.29973 -0.29489 -0.26710 -0.25721 -0.24378 -0.24357 -0.24055 -0.22940 -0.21614 -0.20728 -0.20123 -0.10405 -0.08715 -0.05952 -0.05475 -0.04484 -0.02064 -0.01608 0.03099 0.05187 0.07911 0.08166 0.09050 0.09425 0.10022 0.10753 0.11183 0.11433 0.11525 0.11931 0.12211 0.12447 0.12772 0.13840 0.14065 0.14189 0.15285 0.15559 0.16001 0.16344 0.17133 0.17523 0.18127 0.18642 0.19346 0.19631 0.20002 0.20378 0.20761 0.21051 0.22058 0.22491 0.23160 0.23603 0.24028 0.24669 0.25471 0.26018 0.26035 0.26511 0.26790 0.27331 0.27429 0.28460 0.28909 0.29511 0.29936 0.30415 0.30802 0.30885 0.31927 0.32207 0.33079 0.33390 0.33736 0.34958 0.35270 0.35382 0.35705 0.36063 0.36737 0.37022 0.37405 0.37622 0.37769 0.38071 0.38683 0.39118 0.39366 0.39537 0.40152 0.40759 0.41303 0.41578 0.41857 0.42325 0.43177 0.43764 0.44520 0.45281 0.46008 0.46102 0.46742 0.47844 0.49149 0.50320 0.50608 0.51725 0.51766 0.53814 0.54170 0.55158 0.56442 0.56951 0.58286 0.59143 0.59617 0.60090 0.60987 0.61320 0.62163 0.63147 0.64283 0.65921 0.66804 0.67588 0.70469 0.71500 0.72086 0.72651 0.74525 0.75586 0.76660 0.78359 0.79639 0.81427 0.82916 0.83526 0.84464 0.85558 0.87609 0.89038 0.89298 0.90105 0.91271 0.92273 0.94002 0.94347 0.95640 0.97077 0.97654 0.97774 0.98687 0.98928 1.01185 1.02690 1.03823 1.06366 1.07296 1.08362 1.09723 1.10610 1.11143 1.12244 1.12580 1.13891 1.16132 1.17111 1.18159 1.19606 1.20829 1.22323 1.25359 1.27260 1.30174 1.32424 1.33493 1.38430 1.41177 1.44729 1.48222 1.50110 1.53986 1.67014 1.73193 1.79120 22.27862 22.35726 22.45351 22.47613 22.48990 22.51384 22.54232 22.54288 22.56079 22.59638 22.61203 22.62312 22.65729 22.66358 22.68005 22.68359 22.69625 22.70787 22.72651 22.76589 22.77635 31.55408 41.51945 41.53375 41.57825 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 O N 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 H -0.280927 -0.202685 -0.209682 -0.009154 -0.300992 -0.592683 0.037426 0.179127 0.095992 0.422591 0.265229 0.296863 -0.377994 -0.352889 -0.419572 -0.377521 -0.265062 -0.228568 -0.340200 -0.351665 -0.264933 -0.259520 -0.233210 -0.225343 -0.661722 0.284191 0.254337 0.287456 0.250118 0.233060 0.237656 0.238981 0.232239 0.232196 0.267854 0.278104 0.224349 0.242184 0.232022 0.235012 0.234303 0.218835 0.256996 0.217202 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 O O O N C C C C C C C C C C C C C C C C C C C C C -0.280927 -0.202685 -0.209682 -0.009154 -0.016801 -0.050890 0.037426 0.179127 0.095992 0.422591 0.265229 0.296863 -0.127876 -0.119829 -0.181916 -0.138540 -0.032824 0.003628 -0.072346 -0.073561 0.201600 -0.027498 0.001801 0.008959 0.031312 0.00000 -9.18721108e-02 -2.40981603e-01 -2.29674961e+00 2.82279270e+02 -2.16931188e+01 2.42522978e+02 1.20874189e+01 6.71622190e+00 1.96703130e+02 -11.3324 -2.1004 -0.0005 -0.0004 -0.0003 3.9811 9.6192 18.0091 28.6187 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 8.9534 17.9415 28.4997 30.1204 40.8884 58.4004 63.5223 93.4205 105.3156 128.0481 143.4652 171.0540 173.9567 180.1815 206.8649 228.5584 251.4223 298.8627 326.9583 335.1617 357.7810 401.3693 420.9823 426.6335 433.6393 463.1076 469.4163 478.9485 491.8840 506.3257 565.4152 570.9856 600.9241 612.7667 649.9850 676.4115 688.8247 695.0012 705.7279 718.5832 758.0065 768.7479 779.0317 787.8825 805.9309 813.0401 844.5206 846.4919 859.7680 862.4162 884.5081 895.0228 939.6542 953.9307 961.9384 970.4744 976.6922 988.8649 992.2413 998.0879 1009.6953 1014.7937 1022.1802 1027.9081 1044.3630 1055.7529 1074.2123 1088.9108 1089.8759 1098.8627 1148.5027 1156.7529 1165.9716 1174.3638 1182.0050 1195.0905 1224.6002 1228.1660 1242.9798 1263.6963 1274.8975 1279.2839 1295.4945 1322.3023 1335.7539 1351.1214 1357.2511 1370.7775 1387.3209 1391.3595 1407.7855 1422.9051 1436.3112 1440.3516 1457.0876 1463.7806 1474.6945 1480.9905 1484.1817 1501.0961 1554.9950 1570.0075 1577.0876 1595.9307 1611.8786 1627.1021 1645.1196 2991.9933 3020.0026 3033.3214 3034.1175 3084.9305 3095.0672 3099.1657 3120.7839 3125.3319 3129.0441 3129.6426 3135.4848 3140.3984 3149.9228 3152.2318 3154.7999 3161.1452 3165.2787 3170.3188 5.2073 5.8666 5.1644 4.4628 4.6212 4.2620 3.1119 6.1358 4.8748 5.0760 4.7463 5.3083 3.5765 4.1163 3.2152 1.9414 3.5711 2.8499 3.8981 3.9123 5.6199 2.8311 3.2965 3.8877 2.9363 3.4324 3.7321 5.3937 6.6173 6.5151 4.2592 4.8800 4.1252 6.4320 6.1233 4.8731 4.2063 2.1916 3.2090 4.5114 1.2863 2.0576 2.8240 5.7359 2.3500 1.6180 1.3376 3.9151 1.2534 2.9551 2.1566 3.4703 2.1391 1.7797 1.3823 2.1392 1.9563 4.4196 1.5196 1.3433 1.3877 2.8326 2.7471 2.2754 3.1260 3.2177 2.3085 1.9513 2.3177 2.3355 1.3756 1.6678 1.2531 1.0650 1.1403 1.1319 1.9493 1.8186 1.7732 1.8411 1.8889 1.1175 1.5768 1.3692 1.3679 2.9344 1.3078 3.9221 8.4258 1.2389 2.1078 6.1554 2.2683 2.0595 1.0896 1.0473 1.1583 2.1610 1.0518 2.7652 6.8764 7.4616 6.1505 6.8175 6.3339 6.4627 8.8449 1.0361 1.0816 1.0596 1.0616 1.0977 1.1025 1.1012 1.1066 1.0860 1.0854 1.0868 1.0884 1.0886 1.0950 1.0928 1.0988 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