Gaussian 09 GINC-KIMIK2020 CBGUSER 000251230 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s4;s5;s7;s8;s9;s10;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21434.inp" -scrdir="/scratch/" chk=000251230.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 000251230 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 31 3 4 5 6 7 16 9 17 18 10 19 20 8 21 22 11 23 24 12 25 26 13 27 28 14 29 30 32 33 34 15 35 36 37 38 39 40 41 42 43 44 45 1.4492 0.9724 1.5627 1.5492 1.5415 1.5424 1.5444 1.1213 1.533 1.1057 1.1106 1.5309 1.1095 1.1095 1.5332 1.1082 1.1087 1.5265 1.1116 1.1088 1.5343 1.112 1.1067 1.5265 1.1103 1.1081 1.5275 1.1078 1.1085 1.0958 1.0956 1.0972 1.5275 1.1075 1.1072 1.0956 1.0955 1.096 1.0955 1.0961 1.0962 1.0964 1.0956 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 A84 A85 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 17 2 2 2 10 10 19 3 3 3 8 8 21 3 3 3 11 11 23 6 6 6 12 12 25 4 4 4 13 13 27 5 5 5 14 14 29 7 7 7 32 32 33 8 8 8 15 15 35 9 9 9 37 37 38 10 10 10 40 40 41 12 12 12 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 31 3 4 5 4 5 5 6 7 16 7 16 16 9 17 18 17 18 18 10 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 32 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.2276 110.496 108.4142 101.4011 109.8933 113.5714 112.6749 113.6859 111.691 105.8378 110.9159 106.5481 107.7203 112.7888 109.6117 109.4179 109.9454 109.4514 105.3562 114.006 108.3389 108.8801 110.3324 110.5492 104.2558 114.417 109.2518 108.4084 109.4967 109.3821 105.5016 112.4517 109.8686 109.6386 109.0186 109.5264 106.1377 111.5374 109.6644 109.9497 110.1764 110.0009 105.3291 111.8801 109.4024 109.8238 110.2034 109.8078 105.5274 111.3947 110.2056 109.9485 109.5708 109.558 106.0189 111.1332 111.799 111.474 107.494 107.3068 107.4037 111.6157 109.852 110.0115 109.6123 109.7017 105.886 111.6809 111.7583 111.0196 107.4455 107.3883 107.3139 111.2194 111.6302 111.5902 107.4821 107.4496 107.2385 111.444 111.5858 111.2645 107.2839 107.4999 107.542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 31 31 31 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 8 8 8 35 35 35 36 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 4 5 6 7 16 6 7 16 6 7 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 12 25 26 12 25 26 12 25 26 32 33 34 32 33 34 32 33 34 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -59.2041 61.2814 -179.9272 -67.5621 58.8818 175.8393 172.8408 -60.7153 56.2422 45.6001 172.044 -70.9984 50.5723 173.4259 -71.5066 171.4316 -65.7148 49.3527 -60.8286 62.0249 177.0924 -176.6866 -53.4333 59.3681 64.7789 -171.9678 -59.1664 -60.9975 62.2557 175.0571 63.2228 -59.9248 -174.419 -63.6274 173.2251 58.7309 179.4057 56.2581 -58.2361 159.5203 37.9027 -78.3764 -72.5384 165.844 49.5648 43.707 -77.9106 165.8103 -170.301 -47.8883 67.4943 67.0319 -170.5554 -55.1728 -48.241 74.1717 -170.4457 -178.3581 -56.5181 59.9948 59.478 -178.682 -62.1691 -55.3166 66.5234 -176.9637 -178.1875 -55.8571 59.5068 -55.1721 67.1582 -177.4778 59.9857 -177.6839 -62.32 179.5781 -60.3095 59.9225 -58.3214 61.7909 -177.9771 57.4113 177.5237 -62.2443 -179.8944 58.3082 -57.873 58.0701 -63.7273 -179.9085 -57.6181 -179.4156 64.4033 -58.8808 61.5201 -178.7015 179.1649 -60.4342 59.3442 63.3331 -176.266 -56.4876 -179.712 60.2464 -59.7388 58.0808 -61.9607 178.0541 -57.8384 -177.88 62.1349 -59.2081 60.7046 -179.177 62.7277 -177.3596 -57.2412 178.5922 -61.4951 58.6233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 270 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 45 45 45 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= 11325 NPrTT= 55020 LenC2= 10551 LenP2D= 33704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.52D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00247 0.00313 0.00322 0.00333 0.00352 0.00399 0.00402 0.00407 0.00416 0.00535 0.00656 0.00919 0.01200 0.03101 0.03365 0.03447 0.03488 0.03532 0.03569 0.03604 0.03662 0.03740 0.04275 0.04591 0.04715 0.04750 0.04801 0.04814 0.04822 0.04848 0.04860 0.05037 0.05224 0.05472 0.05476 0.05486 0.05495 0.05535 0.05559 0.05569 0.05576 0.06850 0.07393 0.08245 0.08277 0.08300 0.08386 0.08591 0.08798 0.08875 0.09052 0.12079 0.12161 0.12176 0.12236 0.12285 0.12540 0.12747 0.13062 0.15362 0.15965 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16008 0.16013 0.16058 0.17230 0.17856 0.19693 0.21008 0.21683 0.21856 0.21883 0.21939 0.22147 0.23038 0.23294 0.24453 0.27659 0.28094 0.28321 0.28756 0.29062 0.29156 0.29227 0.29460 0.29669 0.29699 0.29717 0.30483 0.30950 0.31541 0.32473 0.32497 0.32578 0.32688 0.32716 0.32729 0.32766 0.32837 0.32850 0.32873 0.32885 0.32919 0.33030 0.33202 0.33312 0.33633 0.34064 0.34090 0.34110 0.34123 0.34135 0.34168 0.34169 0.34176 0.34181 0.34189 0.34222 0.34777 0.36478 0.52442 RFO step: Lambda=-3.33413845D-07. 1 2 3 0.00169879 0.00000173 0.00000000 0.00000127 0.00000010 0.00000010 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 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 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.82637 1.87342 2.99277 2.95238 2.92639 2.94533 2.94696 2.10381 2.92139 2.09585 2.09664 2.91986 2.09030 2.09008 2.92457 2.09261 2.09624 2.92103 2.09195 2.09605 2.92188 2.09023 2.09736 2.91771 2.09214 2.09294 2.91843 2.09373 2.09394 2.08950 2.09134 2.08695 2.91742 2.09739 2.09809 2.09190 2.09170 2.08941 2.08927 2.09079 2.09085 2.09057 2.09124 2.08975 1.88764 1.93130 1.89206 1.79062 1.92458 1.97483 1.94504 2.00421 1.95629 1.83689 1.94312 1.85496 1.85567 2.01035 1.90559 1.89893 1.91154 1.88327 1.84706 2.01896 1.87727 1.89461 1.90808 1.91491 1.84149 2.03435 1.90783 1.88532 1.89613 1.89554 1.83430 1.98946 1.91413 1.91784 1.88264 1.89221 1.86302 1.96073 1.91266 1.91875 1.91958 1.89545 1.85355 1.95808 1.89928 1.92013 1.91968 1.90466 1.85944 1.95224 1.92454 1.91820 1.90549 1.90457 1.85619 1.93338 1.93722 1.95244 1.88069 1.87614 1.88103 1.96952 1.90435 1.91092 1.91101 1.91183 1.85253 1.94256 1.93840 1.94326 1.87678 1.88024 1.87961 1.94681 1.93731 1.93649 1.88191 1.88218 1.87634 1.93538 1.93599 1.94826 1.87705 1.88288 1.88152 -1.05957 1.05302 3.11213 -1.30630 0.93373 2.94345 2.88369 -1.15947 0.85025 0.69203 2.93206 -1.34140 1.05226 -3.07227 -1.06415 -3.11419 -0.95553 1.05258 -0.90576 1.25291 -3.02216 -3.08854 -0.95054 1.03401 1.11333 -3.03185 -1.04730 -1.06730 1.07071 3.05526 1.19621 -0.96150 -2.94843 -1.05039 3.07508 1.08815 -3.06389 1.06158 -0.92535 2.98211 0.86948 -1.17328 -1.02919 3.14136 1.09860 0.98387 -1.12876 3.11166 -2.94875 -0.82044 1.21065 1.17892 -2.97596 -0.94487 -0.82386 1.30444 -2.94765 -3.09935 -0.97537 1.06543 1.06225 -3.09696 -1.05615 -0.94937 1.17461 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0.00121 0.00095 0.00120 0.00093 0.00181 0.00258 0.00249 0.00121 0.00199 0.00189 0.00127 0.00205 0.00195 -0.00028 -0.00035 -0.00011 0.00003 -0.00004 0.00020 -0.00004 -0.00011 0.00012 -0.00105 -0.00048 -0.00062 -0.00097 -0.00040 -0.00054 -0.00084 -0.00027 -0.00041 0.00114 0.00144 0.00161 0.00109 0.00139 0.00156 0.00109 0.00139 0.00156 0.00083 0.00040 0.00067 0.00012 -0.00031 -0.00004 0.00024 -0.00019 0.00008 -0.00180 -0.00187 -0.00186 -0.00180 -0.00188 -0.00187 -0.00195 -0.00203 -0.00201 -0.00133 -0.00141 -0.00134 -0.00180 -0.00188 -0.00181 -0.00204 -0.00211 -0.00205 -0.00059 -0.00067 -0.00074 -0.00058 -0.00066 -0.00073 -0.00090 -0.00098 -0.00105 -0.00076 -0.00084 -0.00086 -0.00089 -0.00096 -0.00099 -0.00044 -0.00052 -0.00054 -0.00047 -0.00054 -0.00056 0.00005 -0.00002 -0.00003 -0.00010 -0.00017 -0.00018 -0.00113 -0.00119 -0.00103 -0.00114 -0.00120 -0.00104 -0.00095 -0.00101 -0.00086 0.00024 0.00012 0.00018 0.00038 0.00026 0.00032 0.00047 0.00035 0.00041 2.82616 1.87348 2.99244 2.95241 2.92643 2.94562 2.94716 2.10370 2.92143 2.09574 2.09685 2.91982 2.09028 2.09000 2.92454 2.09257 2.09628 2.92110 2.09209 2.09590 2.92203 2.09022 2.09721 2.91775 2.09217 2.09288 2.91854 2.09368 2.09394 2.08947 2.09133 2.08694 2.91747 2.09736 2.09806 2.09191 2.09169 2.08938 2.08926 2.09078 2.09083 2.09056 2.09124 2.08972 1.88773 1.93090 1.89198 1.79098 1.92450 1.97475 1.94534 2.00405 1.95606 1.83716 1.94356 1.85490 1.85541 2.01068 1.90576 1.89860 1.91184 1.88277 1.84706 2.01870 1.87742 1.89464 1.90808 1.91491 1.84161 2.03476 1.90755 1.88571 1.89565 1.89541 1.83437 1.98961 1.91429 1.91784 1.88225 1.89250 1.86280 1.96046 1.91294 1.91919 1.91950 1.89536 1.85326 1.95807 1.89897 1.92045 1.91952 1.90461 1.85966 1.95221 1.92460 1.91838 1.90542 1.90455 1.85608 1.93354 1.93705 1.95244 1.88063 1.87617 1.88107 1.96954 1.90445 1.91071 1.91101 1.91186 1.85260 1.94259 1.93832 1.94331 1.87676 1.88027 1.87961 1.94693 1.93721 1.93642 1.88195 1.88222 1.87631 1.93534 1.93592 1.94829 1.87702 1.88293 1.88159 -1.06113 1.05105 3.11065 -1.30548 0.93480 2.94425 2.88492 -1.15799 0.85146 0.69299 2.93326 -1.34048 1.05406 -3.06968 -1.06166 -3.11298 -0.95355 1.05447 -0.90448 1.25495 -3.02021 -3.08882 -0.95088 1.03390 1.11335 -3.03189 -1.04711 -1.06735 1.07059 3.05538 1.19516 -0.96198 -2.94905 -1.05136 3.07468 1.08761 -3.06474 1.06131 -0.92576 2.98326 0.87092 -1.17167 -1.02810 -3.14043 1.10016 0.98497 -1.12737 3.11322 -2.94792 -0.82005 1.21132 1.17904 -2.97628 -0.94491 -0.82362 1.30425 -2.94757 -3.10115 -0.97725 1.06357 1.06045 -3.09883 -1.05802 -0.95132 1.17258 -3.06979 -3.07769 -0.93841 1.09260 -0.91444 1.22484 -3.02733 1.07158 -3.07233 -1.04131 -3.03949 -0.95101 1.15066 -0.90941 1.17907 -3.00245 1.10153 -3.09318 -0.99151 -3.11869 1.03597 -0.98460 1.02892 -1.09960 -3.12017 -0.99217 -3.12069 1.14193 -1.02497 1.06545 -3.12321 -3.14107 -1.05065 1.04388 1.10801 -3.08475 -0.99023 -3.12110 1.06292 -1.02213 1.02718 -1.07198 3.12615 -0.99467 -3.09383 1.10431 -1.03680 1.04758 -3.13686 1.08802 -3.11078 -1.01203 3.11293 -1.08588 1.01287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000023 0.007875 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.450462e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 31 3 4 5 6 7 16 9 17 18 10 19 20 8 21 22 11 23 24 12 25 26 13 27 28 14 29 30 32 33 34 15 35 36 37 38 39 40 41 42 43 44 45 1.4957 0.9914 1.5837 1.5623 1.5486 1.5586 1.5595 1.1133 1.5459 1.1091 1.1095 1.5451 1.1061 1.106 1.5476 1.1074 1.1093 1.5457 1.107 1.1092 1.5462 1.1061 1.1099 1.544 1.1071 1.1075 1.5444 1.108 1.1081 1.1057 1.1067 1.1044 1.5438 1.1099 1.1103 1.107 1.1069 1.1057 1.1056 1.1064 1.1064 1.1063 1.1066 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A78 A79 A80 A81 A82 A83 A84 A85 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 17 2 2 2 10 10 19 3 3 3 8 8 21 3 3 3 11 11 23 6 6 6 12 12 25 4 4 4 13 13 27 5 5 5 14 14 29 7 7 7 32 32 33 8 8 8 15 15 35 9 9 9 37 37 38 10 10 10 40 40 41 12 12 12 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 31 3 4 5 4 5 5 6 7 16 7 16 16 9 17 18 17 18 18 10 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 32 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.154 110.6555 108.4071 102.5951 110.2703 113.1496 111.4424 114.8327 112.0873 105.2462 111.3327 106.2813 106.3223 115.1844 109.1822 108.8007 109.523 107.9037 105.8288 115.6779 107.5598 108.5531 109.3252 109.7164 105.5094 116.5599 109.3104 108.021 108.6402 108.6063 105.0979 113.9878 109.6717 109.8844 107.8675 108.4158 106.7432 112.3414 109.5872 109.9363 109.9838 108.6015 106.2007 112.1899 108.8207 110.0151 109.9897 109.129 106.5379 111.8554 110.2678 109.9049 109.1768 109.1241 106.3518 110.7747 110.9945 111.8668 107.7555 107.4947 107.7752 112.8451 109.1111 109.4874 109.493 109.5397 106.1424 111.3005 111.062 111.3408 107.5317 107.7299 107.6936 111.544 110.9998 110.9525 107.8254 107.8407 107.5066 110.8889 110.9242 111.6271 107.5472 107.881 107.8033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 31 31 31 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 8 8 8 35 35 35 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 4 5 6 7 16 6 7 16 6 7 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 12 25 26 12 25 26 12 25 26 32 33 34 32 33 34 32 33 34 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -60.7087 60.3335 178.3118 -74.8453 53.4986 168.6472 165.2232 -66.4329 48.7157 39.6507 167.9946 -76.8568 60.2898 -176.028 -60.9715 -178.4302 -54.748 60.3085 -51.896 71.7862 -173.1573 -176.9606 -54.4617 59.2446 63.7888 -173.7123 -60.006 -61.152 61.3469 175.0532 68.5381 -55.0897 -168.9324 -60.1831 176.1891 62.3464 -175.548 60.8242 -53.0185 170.8625 49.8175 -67.2241 -58.968 -180.013 62.9454 56.3716 -64.6734 178.2851 -168.9508 -47.008 69.365 67.5472 -170.51 -54.137 -47.2039 74.7388 -168.8881 -177.5795 -55.8847 61.0449 60.8627 -177.4425 -60.5128 -54.3948 67.3 -175.7703 -176.2624 -53.6861 62.6786 -52.2904 70.2859 -173.3494 61.5136 -175.9101 -59.5454 -174.1158 -54.4505 65.9705 -52.072 67.5934 -171.9856 63.1645 -177.1701 -56.7492 -178.6443 59.4049 -56.3638 59.0036 -62.9472 -178.7159 -56.822 -178.7728 65.4585 -58.6993 61.077 -178.9148 -179.9729 -60.1965 59.8116 63.4903 -176.7333 -56.7252 -178.7611 60.9691 -58.5042 58.9183 -61.3515 179.1752 -56.9358 -177.2056 63.3211 -59.4183 60.0146 -179.7391 62.3171 -178.2499 -58.0036 178.3305 -62.2365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s4;s5;s7;s8;s9;s10;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449183 0.000000 2.475487 1.562696 0.000000 2.432833 1.549240 2.547496 0.000000 2.315028 1.541450 2.597040 2.572436 0.000000 3.099780 2.599505 1.542370 3.942283 3.005240 0.000000 2.977103 2.571250 1.544430 3.035728 3.953942 2.542629 0.000000 2.931392 3.171579 2.585505 4.622247 3.578552 1.533239 3.111340 0.000000 2.860733 2.567101 3.926616 1.532987 3.090852 5.162875 4.385407 5.584785 0.000000 3.734557 2.576818 3.174881 3.112349 1.530941 3.598995 4.629512 4.596627 3.745893 0.000000 4.476936 3.905595 2.552670 4.248494 5.137856 3.165125 1.526481 3.936974 5.696456 5.505997 0.000000 4.323472 4.557624 3.935869 6.062241 4.616718 2.536160 4.515619 1.534302 6.983222 5.473896 5.060520 0.000000 4.222761 3.916113 5.061180 2.534661 4.550446 6.444621 5.230626 6.932444 1.526524 4.963238 6.379529 8.384142 0.000000 4.834582 3.922029 4.550577 4.522075 2.526533 4.625732 6.058033 5.460110 4.854381 1.527547 6.909514 6.024960 6.059876 0.000000 4.909237 5.520815 5.117524 6.998326 5.612140 3.895663 5.477149 2.532606 7.727668 6.673106 6.120983 1.527512 9.123271 7.149007 0.000000 3.401922 2.157699 1.121268 2.698066 2.888441 2.149718 2.167181 3.511841 4.173068 2.889166 2.654611 4.685246 5.156951 4.303909 6.003498 0.000000 3.387712 2.184664 2.828085 1.105739 2.835710 4.214228 3.477123 5.184957 2.174668 2.785144 4.393632 6.542204 2.843183 4.210620 7.636349 2.514473 0.000000 2.778571 2.185752 2.693440 1.110570 3.522671 4.191744 2.566859 4.802406 2.171935 4.100367 3.703283 6.311896 2.690102 5.563277 7.192566 2.908532 1.762503 0.000000 2.466568 2.164094 3.532062 2.817792 1.109511 4.001821 4.720248 4.312017 2.737478 2.180644 6.027049 5.325802 4.209472 2.778748 6.112443 3.887506 3.216091 3.829543 0.000000 2.526491 2.171158 2.826624 3.517725 1.109512 2.635973 4.203406 2.938911 4.061603 2.183403 5.331321 3.725842 5.561256 2.749400 4.688502 3.291018 3.854088 4.340524 1.751659 0.000000 3.505822 2.840936 2.175840 4.213209 2.651059 1.108237 3.495856 2.170997 5.322761 2.977594 4.092741 2.740105 6.676864 3.750448 4.169440 2.441472 4.329255 4.707035 3.681342 2.120953 0.000000 4.102417 3.535901 2.165184 4.703162 4.015359 1.108665 2.754036 2.169840 6.048652 4.361664 2.797654 2.776821 7.225326 5.367436 4.191887 2.442054 4.842514 4.798568 5.055444 3.677725 1.764678 0.000000 3.040205 2.656090 2.188151 2.535986 4.170270 3.493534 1.111642 4.020332 3.780459 4.835064 2.161445 5.496458 4.380379 6.328165 6.369046 2.624797 3.044784 1.737919 4.762560 4.653108 4.335420 3.814658 0.000000 2.834094 2.968393 2.183087 3.653749 4.306862 2.702633 1.108831 2.676966 4.789338 5.248297 2.165901 4.063407 5.707099 6.584119 4.772575 3.081301 4.311213 3.192639 4.969919 4.358346 3.757276 2.976459 1.774954 0.000000 2.200406 2.797229 2.809831 4.267649 3.056476 2.175950 3.458819 1.111976 4.965693 4.329929 4.592220 2.183457 6.378666 5.119368 2.773321 3.812561 4.965274 4.577401 3.558754 2.396088 2.554346 3.091269 4.141175 2.999366 0.000000 3.126042 3.549469 2.840135 4.809359 4.318945 2.175687 2.768818 1.106733 5.797118 5.390476 3.525056 2.177277 7.015789 6.400992 2.764898 3.838670 5.465919 4.738271 4.997909 3.853177 3.089803 2.521515 3.662206 2.016633 1.764094 0.000000 2.408921 2.718480 4.137672 2.171066 3.291628 5.217358 4.473463 5.325785 1.110254 4.309441 5.914665 6.706063 2.175678 5.331174 7.248757 4.647901 3.085181 2.599109 2.789673 4.055205 5.460480 6.171126 3.923806 4.616380 4.569523 5.463735 0.000000 3.292717 2.877696 4.330199 2.174854 2.809571 5.397602 5.095024 5.872148 1.108068 3.263569 6.382801 7.145405 2.168979 4.111004 7.926027 4.472723 2.480934 3.086758 2.219409 3.808961 5.329095 6.337098 4.643831 5.527022 5.189801 6.270541 1.766110 0.000000 4.098158 2.811295 2.815045 3.445351 2.177717 3.100188 4.278482 4.358900 4.425469 1.107771 4.888490 5.161303 5.571881 2.166613 6.512069 2.268810 2.993528 4.245310 3.100237 2.569710 2.453887 3.637540 4.643459 4.992427 4.368259 5.133532 5.012541 4.140997 0.000000 4.072973 2.834374 3.567765 2.768842 2.175002 4.351395 4.836931 5.397866 3.267018 1.108531 5.696993 6.421684 4.243990 2.167016 7.604448 3.130345 2.172141 3.769148 2.534051 3.100126 3.902550 5.063425 4.805246 5.574382 5.106030 6.063824 4.062110 2.745534 1.770237 0.000000 0.972411 2.016478 2.668479 2.636077 3.206130 3.423109 2.618580 3.148525 3.121583 4.530338 4.130192 4.610918 4.249274 5.731586 5.087342 3.648646 3.667188 2.575856 3.386226 3.436778 4.068104 4.278049 2.538371 2.289504 2.593115 2.991507 2.588953 3.811288 4.782689 4.766380 0.000000 5.094456 4.716892 3.508129 4.902038 6.060713 4.125092 2.176497 4.653975 6.256019 6.516212 1.095818 5.755248 6.776615 7.947734 6.643999 3.692639 5.128530 4.159013 6.874678 6.269545 5.115423 3.745569 2.497366 2.498065 5.287807 4.021400 6.400654 7.059252 5.949955 6.642505 4.564982 0.000000 4.981780 4.126484 2.828460 4.223872 5.258319 3.619109 2.184645 4.681093 5.722936 5.333457 1.095625 5.783498 6.278749 6.747097 6.973364 2.477306 4.095061 3.727579 6.175691 5.593850 4.348347 3.224243 2.529511 3.091842 5.293931 4.448477 6.137907 6.348208 4.631725 5.385011 4.743218 1.767210 0.000000 4.859789 4.332076 2.821201 4.972562 5.364844 2.861944 2.181779 3.597118 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3.219893 1.778545 0.000000 2.490575 2.965722 2.854599 4.479287 3.180579 2.183189 3.454728 1.106101 5.324205 4.390915 4.399551 2.187037 6.734508 5.146102 2.819567 3.864673 5.100275 4.771509 3.755791 2.456437 2.571552 3.088741 4.297062 2.990837 0.000000 3.471776 3.765200 2.928622 5.092046 4.445521 2.190499 2.851969 1.109874 6.242907 5.442208 3.261748 2.171941 7.473391 6.404718 2.782210 3.877220 5.593144 5.074056 5.194514 3.915145 3.092370 2.506040 3.878352 2.282367 1.772091 0.000000 2.607234 2.769602 4.260633 2.172535 3.186940 5.380744 4.739308 5.720914 1.107112 4.150042 6.243545 7.059078 2.185929 5.134993 7.781676 4.653140 3.085693 2.581989 2.596606 3.995724 5.490681 6.329612 4.335459 4.796004 5.000905 6.040196 0.000000 3.557494 2.958389 4.366648 2.188285 2.808024 5.435403 5.243227 6.144266 1.107534 3.097809 6.599819 7.351444 2.175144 3.963380 8.318826 4.383555 2.484156 3.080404 2.267275 3.841941 5.257163 6.312343 4.895756 5.611120 5.572037 6.676238 1.774932 0.000000 4.188998 2.856687 2.859053 3.481841 2.191122 3.007785 4.364905 4.295665 4.341066 1.107953 5.073432 5.010444 5.539023 2.176409 6.421952 2.405387 3.060641 4.373419 3.099088 2.574603 2.299485 3.500144 4.729863 5.039668 4.372336 5.117439 4.909365 3.970482 0.000000 4.170336 2.889824 3.623669 2.816533 2.186552 4.308400 4.961157 5.435395 3.126276 1.108064 5.955884 6.367830 4.179938 2.175807 7.639750 3.215514 2.349072 3.874499 2.518197 3.098796 3.786498 4.971567 4.964419 5.611593 5.217050 6.178890 3.868662 2.490470 1.773876 0.000000 0.991371 2.035620 2.702241 2.642489 3.256793 3.598298 2.596383 3.501093 3.317610 4.598684 4.099090 4.986099 4.386914 5.815129 5.563216 3.624963 3.634791 2.454251 3.432909 3.496468 4.208915 4.456415 2.623841 2.151364 2.931769 3.446026 2.881475 4.068704 4.853298 4.838252 0.000000 5.090283 4.789203 3.555834 5.089771 6.127574 4.127915 2.196445 4.567443 6.528243 6.670839 1.105716 5.708367 7.093463 8.091540 6.547308 3.761791 5.200383 4.463795 6.932955 6.276908 5.152283 3.780371 2.455039 2.535838 5.160783 3.884794 6.740023 7.266241 6.117419 6.869154 4.516021 0.000000 5.054589 4.258259 2.832438 4.545282 5.363000 3.400471 2.199967 4.397268 6.084690 5.526400 1.106690 5.450768 6.728785 6.914980 6.629962 2.550294 4.319473 4.223539 6.301366 5.592187 4.199011 2.882653 2.560231 3.098920 5.083750 4.117831 6.529197 6.612580 4.797840 5.698006 4.774749 1.787095 0.000000 4.814275 4.424114 2.933376 5.200108 5.449984 2.830676 2.209192 3.264323 6.687248 5.930401 1.104367 4.152240 7.575074 7.178384 5.132411 3.229243 5.279859 4.923582 6.395317 5.343752 3.835771 2.229180 3.094201 2.509887 4.118183 2.721780 6.871407 7.220534 5.249428 6.383784 4.533389 1.782249 1.786229 0.000000 4.803758 4.739333 4.252595 6.276288 4.343243 2.803571 5.162158 2.178593 7.181241 4.909467 5.570646 1.109890 8.656052 5.130426 2.181473 4.858481 6.564483 6.769912 5.083861 3.341389 2.513935 3.169212 6.163204 4.998857 2.534126 3.088035 7.050069 7.134802 4.592976 5.970448 5.370787 6.488225 5.989613 4.919382 0.000000 5.374783 5.260354 4.279854 6.707586 5.322907 2.785507 4.762883 2.183748 7.870446 5.842348 4.702332 1.110263 9.224749 6.368446 2.182355 4.837539 6.928120 6.968595 6.210826 4.511760 3.017507 2.571380 5.861304 4.603847 3.101075 2.538315 7.811991 8.008949 5.275100 6.799060 5.665569 5.510840 5.165419 3.807659 1.774751 0.000000 5.028056 4.339770 5.298023 2.824799 4.868496 6.727023 5.642590 7.625418 2.202510 4.913401 6.765199 9.008569 1.106986 6.030723 10.047803 5.035394 2.688769 2.986310 4.658979 5.951987 6.808218 7.358129 4.858288 6.202963 7.252430 7.889928 3.113827 2.554779 5.414446 4.012438 5.070220 7.162448 6.595303 7.665685 8.990211 9.489238 0.000000 4.419357 4.236099 5.245997 2.839829 5.109185 6.714541 5.218093 7.314232 2.199415 5.653174 6.464029 8.795999 1.106880 6.867050 9.627727 5.311398 3.286638 2.506824 4.828571 6.064881 7.017917 7.409954 4.336865 5.510606 6.841815 7.387917 2.542565 3.103497 6.161751 5.002544 4.194545 6.674860 6.560957 7.381261 8.944523 9.353137 1.785722 0.000000 5.042827 4.809765 6.099511 3.529793 5.167319 7.427817 6.454822 8.043965 2.202021 5.537935 7.784314 9.411341 1.105668 6.435394 10.253147 6.113904 3.862764 3.728210 4.594674 6.166967 7.483055 8.234652 5.731440 6.751392 7.442660 8.327054 2.543676 2.511143 6.284797 4.777264 5.132856 8.157226 7.821370 8.614855 9.361745 10.063185 1.787005 1.786506 0.000000 5.901384 4.811590 5.280766 5.226129 3.527214 5.254914 6.810760 6.254730 5.427542 2.204857 7.600709 6.633143 6.539166 1.105592 7.896777 4.909518 4.818806 6.292316 3.812426 3.791913 4.296557 5.798295 7.096423 7.381436 6.109205 7.237893 5.956507 4.581282 2.529321 2.516049 6.746631 8.642409 7.303234 7.729457 5.869306 7.008371 6.376990 7.438183 6.942853 0.000000 5.059643 4.274447 4.720725 5.176467 2.831313 4.318902 6.267053 4.979871 5.486149 2.198602 7.119440 5.169589 6.861282 1.106400 6.301518 4.701726 5.089523 6.195615 3.191479 2.577894 3.289380 5.000156 6.759734 6.613711 4.754902 6.045978 5.723919 4.798866 2.537260 3.103379 5.981441 8.177900 7.054705 7.065283 4.314081 5.685275 6.955087 7.633208 7.304887 1.787557 0.000000 5.024406 4.284450 5.215248 4.745016 2.811090 5.304192 6.690884 5.981061 4.569623 2.198025 7.772854 6.485908 5.807503 1.106428 7.526596 5.165579 4.694077 5.845004 2.603428 3.083627 4.456279 6.122667 6.920483 7.049746 5.526001 6.957615 4.838788 3.653131 3.103762 2.548777 5.951398 8.753329 7.699470 7.944490 5.751306 7.118824 5.923163 6.719830 6.041959 1.787753 1.784599 0.000000 4.907837 5.571110 5.372101 7.087680 5.480802 4.281466 5.791054 2.836274 7.792263 6.564909 6.377779 2.196638 9.229160 6.885908 1.106282 6.311565 7.712858 7.361044 5.895223 4.497515 4.459392 4.806498 6.721354 5.137835 2.631096 3.136249 7.314150 7.952704 6.516549 7.532123 5.267089 7.011464 7.144882 5.747317 2.547158 3.107957 9.818448 9.322752 9.836423 7.819050 6.157197 7.206756 0.000000 5.472640 6.024779 5.395586 7.476258 6.291458 4.271132 5.437829 2.841630 8.436947 7.294396 5.632331 2.197354 9.769339 7.858360 1.106638 6.297133 8.028229 7.547062 6.897515 5.430118 4.764541 4.434364 6.445850 4.753777 3.184983 2.594759 8.056800 8.751512 7.018333 8.209851 5.570669 6.114309 6.467163 4.825771 3.107810 2.548239 10.281785 9.719503 10.511705 8.712814 7.191440 8.346245 1.785137 0.000000 6.305268 6.684048 6.144745 8.228677 6.542865 4.770036 6.572586 3.539476 9.108099 7.346821 6.787070 2.205624 10.551990 7.572130 1.105847 6.922915 8.684188 8.513775 7.137361 5.523314 4.871924 4.933060 7.618179 6.064178 3.834434 3.802508 8.771038 9.215029 7.071179 8.380284 6.646701 7.445274 7.448209 5.934087 2.530271 2.531216 11.020485 10.671835 11.237561 8.353503 6.715140 8.071466 1.788299 1.787703 0.000000 0.6365796 0.3239296 0.2651593 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= 205 205 205 206 206 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11325 NPrTT= 55020 LenC2= 10494 LenP2D= 33421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.81D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -625.326531371728 -625.475203367827 -0.148671996099 -625.819468229138 -0.344264861312 -625.821247969069 -0.001779739931 -625.826378825883 -0.005130856814 -625.826428644550 -0.000049818667 -625.826434476737 -0.000005832187 -625.826714511148 -0.000280034411 -625.826714938427 -0.000000427279 -625.826714944207 -0.000000005780 -625.826715008525 -0.000000064318 -625.826715009083 -0.000000000558 -625.826715009135 -0.000000000053 -625.826715009123 0.000000000013 -625.826715009 14 6.228881102704e+02 -3.719432954766e+03 1.337757325003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 939524096 MDV= 693937547 LenX= 693937547 LenY= 693893006 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66644155e-01 -4.36570541e-01 -4.05042954e-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 45 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004567148 0.008048381 0.022884509 -0.002694041 0.001687243 -0.008342015 -0.004911527 0.003797567 -0.008561373 -0.001967992 0.002384854 -0.002140862 -0.000340526 0.000701738 0.000985114 -0.001720807 0.000955543 -0.004002788 -0.004878114 -0.002412843 0.004512225 0.000466448 0.006663827 0.003884770 0.000017130 0.002849653 0.003959415 -0.001179844 -0.001166793 -0.002016160 0.004071923 -0.004244699 -0.000361452 0.000416736 -0.001663960 -0.001117840 -0.004204421 0.001399799 0.002338932 -0.001510426 0.003004553 -0.003528327 0.004204255 0.002715963 0.001325388 0.000773176 -0.003079641 0.004669337 -0.000719250 0.000173642 -0.001401933 -0.003046584 0.003083500 0.002630977 -0.000547169 -0.001542219 -0.002399206 -0.001497225 -0.001250967 -0.002056468 0.001133552 -0.000248812 0.000160596 0.001139556 0.000464471 -0.000149104 0.005579352 -0.001122084 -0.002496347 -0.000139773 -0.001018564 -0.000884586 0.004138059 -0.000652806 -0.004179521 0.003508269 -0.000519601 0.000120055 -0.000678855 -0.000211578 -0.002684115 -0.000902303 -0.000335937 -0.000490613 0.000524768 0.000377235 -0.000316035 0.000184879 0.000758517 0.000303246 0.001435037 -0.016559667 0.001807985 0.001116388 -0.006577695 0.000665556 -0.004889292 0.001415191 -0.004716072 0.004672636 0.001472239 -0.001387993 -0.001497603 0.001012098 -0.000219225 0.000874267 -0.000934755 -0.001574172 -0.002982130 0.000578092 -0.006694149 0.002368622 -0.006915940 0.000866713 -0.004838993 0.001457652 0.004434442 -0.002275560 0.003209081 -0.005856633 0.006445291 0.001607303 0.001095484 -0.003961263 0.001508025 0.005132529 -0.004168293 0.002511728 0.004250202 0.001285862 -0.006911021 0.001009676 0.006628633 0.003531685 0.000539840 0.022884509 0.003959794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -625.836106560161 -625.836184679580 -0.000078119419 -625.836184334587 0.000000344993 -625.836377629268 -0.000193294682 -625.836378260848 -0.000000631580 -625.836378214634 0.000000046214 -625.836378295036 -0.000000080402 -625.836378296364 -0.000000001328 -625.836378296493 -0.000000000130 -625.836378296499 -0.000000000006 -625.836378296 10 6.222877352157e+02 -3.688469281594e+03 1.322639004836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 939524096 MDV= 693937547 LenX= 693937547 LenY= 693893006 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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|45 H 1S|2S 1.13237 0.85939 0.94324 0.93966 1.32787 1.04722 1.05535 0.53131 0.26839 0.36139 1.17457 0.81381 0.73791 0.55629 0.87131 0.89140 0.70606 -0.00951 0.02941 -0.08728 1.17436 0.81401 0.71749 0.62296 0.86497 0.85040 0.88490 -0.00106 0.00982 0.06968 1.17430 0.81412 0.72194 0.64334 0.86267 0.89572 0.89916 0.06219 0.19271 0.20799 1.17427 0.81411 0.72071 0.68323 0.92910 0.85672 0.88412 0.20647 0.08700 0.14482 1.17429 0.81412 0.71823 0.68284 0.86758 0.90571 0.88361 0.08460 0.16421 0.16652 1.17428 0.81420 0.71918 0.64704 0.90391 0.86592 0.88592 0.16641 0.11998 0.16154 1.17429 0.81424 0.72238 0.62235 0.87553 0.89328 0.89077 0.08379 0.17582 0.14554 1.17428 0.81425 0.72157 0.61717 0.85597 0.89318 0.90903 0.05217 0.15471 0.18053 1.17429 0.81429 0.72291 0.61455 0.91448 0.86209 0.88013 0.20041 0.05868 0.14400 1.17425 0.81434 0.72329 0.69877 0.90613 0.90799 0.88726 0.21487 0.21335 0.18360 1.17431 0.81427 0.72353 0.61173 0.87121 0.89772 0.87904 0.08916 0.16970 0.11516 1.17426 0.81434 0.72359 0.69503 0.88471 0.89884 0.91481 0.17037 0.20672 0.22575 1.17426 0.81435 0.72415 0.69250 0.91713 0.86500 0.91709 0.23528 0.13229 0.22590 1.17426 0.81435 0.72478 0.68494 0.89916 0.91445 0.88487 0.20015 0.23112 0.17402 0.51542 0.30139 0.51371 0.28319 0.51508 0.29616 0.51421 0.25517 0.51430 0.26577 0.51668 0.28049 0.51564 0.28777 0.51714 0.27556 0.51526 0.27980 0.51089 0.24014 0.51541 0.29796 0.51129 0.26274 0.51626 0.27738 0.51630 0.27490 0.51609 0.27479 0.49094 0.18441 0.51110 0.27411 0.51055 0.27683 0.51255 0.26182 0.51418 0.29441 0.51425 0.29803 0.51110 0.28132 0.51114 0.28195 0.51125 0.27026 0.51130 0.27308 0.51079 0.27784 0.51072 0.27680 0.51078 0.27477 0.51109 0.28124 0.51166 0.27548 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 45 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.466191 0.316038 -0.007548 -0.474155 -0.500558 -0.461727 -0.458397 -0.397980 -0.372862 -0.385831 -0.723831 -0.345819 -0.708415 -0.697956 -0.702113 0.183194 0.203097 0.188759 0.230618 0.219928 0.202826 0.196594 0.207304 0.204941 0.248971 0.186626 0.225976 0.206357 0.208803 0.209120 0.324643 0.214786 0.212619 0.225623 0.191411 0.187716 0.207584 0.206911 0.218495 0.215618 0.211376 0.212480 0.214444 0.207669 0.212857 0.00000 -1.88256169e-01 -4.18766619e-01 -5.08891031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4785 -1.0644 -1.2935 1.7421 -99.4034 -95.3604 -101.4255 -0.4570 -0.0671 -2.0589 -0.6736 3.3693 -2.6957 -0.4570 -0.0671 -2.0589 -4.1161 -10.6064 -4.4685 0.0372 2.2237 -1.2695 -3.4335 -4.6126 8.0141 0.2751 -4066.2610 -1804.2538 -763.7389 -52.8543 -30.3397 -22.0351 -23.8908 -4.9145 -23.2851 -967.9156 -799.5387 -418.4021 -3.0509 -2.1103 -9.8279 0 -625.8363783 6.281E-9 3.144E-5 -0.5008305,2.5050218,-2.0041913,-0.3397338,-0.0498941,-1.5307063 C01 [X(C14H30O1)] -0.1882562 -0.4187666 -0.508891 @ 0.000031445 -0.000013668 -0.000079028 0.000045656 0.000010953 -0.000019285 -0.000085879 0.000090439 0.000026951 0.000010926 0.000084478 -0.000070573 0.000057948 0.000039660 0.000062211 0.000025877 0.000019957 -0.000015348 0.000026126 0.000032651 0.000065817 -0.000074006 -0.000078682 -0.000054998 -0.000015557 0.000050015 -0.000025357 0.000001222 -0.000075090 0.000013292 0.000017236 -0.000040951 -0.000018396 0.000032387 0.000056136 -0.000018880 -0.000033449 -0.000000273 -0.000002269 -0.000011686 0.000054741 -0.000013565 0.000028978 0.000013321 0.000029961 0.000026706 -0.000031109 0.000016104 0.000026595 -0.000028553 0.000027046 0.000003043 -0.000074300 0.000030224 0.000005371 0.000012531 -0.000019587 -0.000013480 -0.000014481 -0.000011771 0.000009294 -0.000012192 0.000039271 0.000045349 0.000021137 0.000008872 -0.000043443 -0.000044002 -0.000022000 -0.000063660 -0.000004919 -0.000023856 0.000011589 -0.000005303 0.000030573 0.000001109 0.000048791 0.000038995 0.000014668 -0.000035584 -0.000005114 -0.000030576 -0.000027635 -0.000002827 -0.000015568 0.000023797 0.000008167 0.000007230 0.000008425 -0.000020407 -0.000019682 -0.000039558 0.000002864 0.000010396 0.000015360 -0.000010211 -0.000009615 0.000000549 0.000006731 -0.000003095 0.000012350 -0.000005233 0.000007478 -0.000008255 0.000014085 -0.000014543 -0.000018062 0.000019217 -0.000000014 -0.000001667 -0.000017480 0.000003479 0.000002133 -0.000018849 0.000007604 -0.000007151 -0.000019978 0.000013231 0.000006611 0.000005469 -0.000000885 -0.000009072 0.000015779 0.000002755 -0.000008282 -0.000000400 -0.000011058 -0.000012158 0.000009414 -0.000012107 -0.000006403 0.000009409 -0.000015393 -0.000006685 0.000014961 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s4;s5;s7;s8;s9;s10;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000251230 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s4;s5;s7;s8;s9;s10;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22195.inp" -scrdir="/scratch/" chk=000251230-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 000251230 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000123 0.000044 0.064229 0.021528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.271189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.7061976407 210 480 210 61 61 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 45 45 45 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s4;s5;s7;s8;s9;s10;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495650 0.000000 2.533019 1.583707 0.000000 2.480636 1.562333 2.581362 0.000000 2.375956 1.548576 2.614294 2.570578 0.000000 3.251822 2.647763 1.558603 3.985411 3.005424 0.000000 2.986347 2.607179 1.559461 3.145471 3.982818 2.574795 0.000000 3.212002 3.320752 2.642238 4.802411 3.652558 1.547614 3.157086 0.000000 3.041788 2.624184 3.998242 1.545933 3.051138 5.249462 4.579364 5.881984 0.000000 3.821311 2.618989 3.215272 3.143178 1.545123 3.539484 4.710255 4.588838 3.642218 0.000000 4.486522 3.998420 2.604072 4.479718 5.216134 3.094757 1.545740 3.745580 5.982255 5.680402 0.000000 4.606341 4.685288 3.998698 6.209071 4.652451 2.570023 4.595559 1.546191 7.229533 5.381941 4.889392 0.000000 4.363270 3.976947 5.137858 2.564519 4.550028 6.537089 5.434177 7.235127 1.543985 4.922587 6.718333 8.643533 0.000000 4.924251 3.973628 4.599947 4.568035 2.559120 4.563472 6.135891 5.411698 4.751427 1.544366 7.063782 5.863553 6.020627 0.000000 5.269682 5.722012 5.215287 7.248208 5.725511 3.952105 5.573286 2.574420 8.137747 6.656201 5.903426 1.543833 9.553269 7.050303 0.000000 3.440844 2.162135 1.113289 2.658904 2.943155 2.154432 2.155731 3.546183 4.128439 2.992695 2.778211 4.724452 5.111382 4.436452 6.073783 0.000000 3.439829 2.193082 2.763268 1.109078 2.906086 4.143593 3.460936 5.246049 2.183100 2.905757 4.526550 6.565085 2.871156 4.372292 7.760524 2.370986 0.000000 2.719012 2.188410 2.803261 1.109496 3.516701 4.320938 2.765682 5.026795 2.162282 4.181381 4.067006 6.526633 2.684996 5.642512 7.480999 2.965362 1.769836 0.000000 2.516048 2.157596 3.544026 2.788455 1.106137 4.026470 4.744018 4.445335 2.669315 2.177644 6.101158 5.427178 4.183803 2.804950 6.317394 3.914326 3.297883 3.753296 0.000000 2.573446 2.170559 2.838905 3.515865 1.106023 2.648504 4.199528 2.974654 4.050452 2.182605 5.330758 3.747113 5.576114 2.759847 4.762614 3.365535 3.900859 4.332671 1.760994 0.000000 3.631512 2.854167 2.190199 4.196558 2.618742 1.107360 3.527351 2.171837 5.301253 2.856888 4.082389 2.739915 6.667399 3.638015 4.201436 2.479724 4.236598 4.777193 3.669042 2.138721 0.000000 4.252964 3.569768 2.174738 4.721044 3.998380 1.109280 2.810127 2.172811 6.102523 4.264064 2.728066 2.812983 7.282039 5.266101 4.235981 2.408278 4.706269 4.940617 5.059805 3.689735 1.759731 0.000000 3.172055 2.766759 2.195376 2.718067 4.274371 3.530816 1.107013 4.168851 4.091130 4.953582 2.159818 5.650586 4.681534 6.458355 6.593579 2.513021 3.036891 2.018842 4.883466 4.728589 4.361515 3.811200 0.000000 2.710275 2.910069 2.199738 3.648265 4.251834 2.843724 1.109182 2.837262 4.890436 5.258448 2.168608 4.301444 5.810484 6.588857 5.008651 3.085128 4.218270 3.224294 4.889752 4.291926 3.859806 3.219893 1.778545 0.000000 2.490574 2.965722 2.854599 4.479286 3.180578 2.183189 3.454727 1.106101 5.324205 4.390915 4.399551 2.187037 6.734508 5.146102 2.819567 3.864673 5.100274 4.771509 3.755791 2.456437 2.571551 3.088741 4.297062 2.990838 0.000000 3.471776 3.765201 2.928623 5.092046 4.445520 2.190500 2.851969 1.109874 6.242907 5.442208 3.261747 2.171941 7.473391 6.404719 2.782210 3.877220 5.593144 5.074056 5.194514 3.915145 3.092371 2.506041 3.878352 2.282367 1.772091 0.000000 2.607234 2.769601 4.260633 2.172535 3.186940 5.380743 4.739309 5.720914 1.107112 4.150042 6.243545 7.059078 2.185929 5.134993 7.781676 4.653140 3.085693 2.581990 2.596606 3.995724 5.490681 6.329611 4.335460 4.796005 5.000905 6.040196 0.000000 3.557495 2.958388 4.366647 2.188285 2.808023 5.435402 5.243227 6.144265 1.107534 3.097809 6.599819 7.351443 2.175144 3.963380 8.318826 4.383554 2.484156 3.080404 2.267275 3.841941 5.257162 6.312342 4.895756 5.611120 5.572036 6.676238 1.774931 0.000000 4.188998 2.856688 2.859054 3.481841 2.191122 3.007786 4.364905 4.295665 4.341065 1.107953 5.073432 5.010444 5.539023 2.176409 6.421952 2.405388 3.060641 4.373420 3.099088 2.574603 2.299485 3.500144 4.729864 5.039669 4.372336 5.117439 4.909365 3.970481 0.000000 4.170336 2.889824 3.623669 2.816534 2.186552 4.308399 4.961157 5.435394 3.126276 1.108064 5.955884 6.367829 4.179939 2.175807 7.639750 3.215514 2.349072 3.874500 2.518197 3.098796 3.786497 4.971567 4.964420 5.611593 5.217050 6.178891 3.868662 2.490470 1.773876 0.000000 0.991371 2.035620 2.702241 2.642489 3.256793 3.598298 2.596384 3.501093 3.317610 4.598684 4.099090 4.986099 4.386914 5.815130 5.563216 3.624963 3.634791 2.454252 3.432909 3.496469 4.208915 4.456415 2.623841 2.151364 2.931769 3.446026 2.881476 4.068704 4.853298 4.838252 0.000000 5.090282 4.789203 3.555833 5.089771 6.127574 4.127915 2.196445 4.567443 6.528243 6.670839 1.105716 5.708367 7.093463 8.091540 6.547307 3.761791 5.200382 4.463795 6.932955 6.276908 5.152283 3.780370 2.455038 2.535838 5.160783 3.884794 6.740023 7.266241 6.117419 6.869154 4.516021 0.000000 5.054589 4.258259 2.832437 4.545282 5.362999 3.400471 2.199967 4.397268 6.084689 5.526399 1.106690 5.450768 6.728784 6.914980 6.629962 2.550294 4.319472 4.223538 6.301365 5.592187 4.199011 2.882652 2.560231 3.098920 5.083750 4.117831 6.529197 6.612579 4.797840 5.698006 4.774749 1.787095 0.000000 4.814275 4.424115 2.933377 5.200108 5.449984 2.830676 2.209192 3.264324 6.687248 5.930402 1.104366 4.152241 7.575074 7.178385 5.132412 3.229243 5.279859 4.923583 6.395317 5.343753 3.835772 2.229181 3.094201 2.509888 4.118184 2.721781 6.871407 7.220533 5.249429 6.383784 4.533390 1.782248 1.786229 0.000000 4.803758 4.739334 4.252596 6.276288 4.343243 2.803571 5.162158 2.178593 7.181241 4.909467 5.570646 1.109889 8.656052 5.130427 2.181473 4.858481 6.564483 6.769912 5.083860 3.341389 2.513935 3.169213 6.163205 4.998857 2.534127 3.088035 7.050069 7.134802 4.592976 5.970448 5.370787 6.488224 5.989612 4.919382 0.000000 5.374782 5.260354 4.279855 6.707586 5.322907 2.785507 4.762882 2.183748 7.870446 5.842348 4.702331 1.110263 9.224749 6.368447 2.182355 4.837538 6.928120 6.968596 6.210826 4.511760 3.017508 2.571380 5.861304 4.603847 3.101076 2.538315 7.811991 8.008949 5.275100 6.799059 5.665569 5.510840 5.165419 3.807660 1.774751 0.000000 5.028056 4.339770 5.298023 2.824799 4.868496 6.727023 5.642590 7.625417 2.202509 4.913401 6.765199 9.008568 1.106985 6.030722 10.047803 5.035395 2.688769 2.986310 4.658979 5.951986 6.808217 7.358128 4.858288 6.202963 7.252429 7.889928 3.113826 2.554779 5.414446 4.012438 5.070220 7.162449 6.595303 7.665685 8.990211 9.489238 0.000000 4.419357 4.236099 5.245997 2.839829 5.109185 6.714541 5.218094 7.314232 2.199415 5.653174 6.464030 8.796000 1.106879 6.867050 9.627727 5.311398 3.286638 2.506824 4.828571 6.064881 7.017917 7.409954 4.336866 5.510606 6.841815 7.387917 2.542565 3.103497 6.161750 5.002544 4.194546 6.674860 6.560957 7.381261 8.944523 9.353137 1.785721 0.000000 5.042827 4.809765 6.099511 3.529793 5.167319 7.427817 6.454822 8.043965 2.202021 5.537934 7.784314 9.411341 1.105669 6.435394 10.253147 6.113904 3.862764 3.728210 4.594674 6.166967 7.483054 8.234651 5.731440 6.751392 7.442660 8.327054 2.543675 2.511143 6.284797 4.777265 5.132856 8.157226 7.821370 8.614855 9.361745 10.063185 1.787005 1.786506 0.000000 5.901384 4.811590 5.280766 5.226129 3.527214 5.254914 6.810760 6.254730 5.427541 2.204857 7.600709 6.633143 6.539166 1.105592 7.896777 4.909518 4.818805 6.292316 3.812426 3.791913 4.296557 5.798295 7.096423 7.381436 6.109205 7.237893 5.956506 4.581281 2.529321 2.516048 6.746631 8.642408 7.303233 7.729457 5.869306 7.008371 6.376989 7.438182 6.942852 0.000000 5.059643 4.274446 4.720725 5.176467 2.831314 4.318902 6.267052 4.979870 5.486149 2.198602 7.119439 5.169588 6.861282 1.106400 6.301517 4.701725 5.089523 6.195615 3.191479 2.577893 3.289379 5.000156 6.759734 6.613711 4.754901 6.045978 5.723918 4.798866 2.537260 3.103379 5.981441 8.177899 7.054704 7.065283 4.314081 5.685275 6.955086 7.633208 7.304886 1.787557 0.000000 5.024406 4.284449 5.215247 4.745016 2.811090 5.304191 6.690883 5.981060 4.569623 2.198024 7.772853 6.485907 5.807503 1.106427 7.526596 5.165578 4.694076 5.845004 2.603428 3.083626 4.456278 6.122667 6.920482 7.049746 5.526000 6.957615 4.838788 3.653131 3.103761 2.548776 5.951398 8.753328 7.699469 7.944490 5.751306 7.118824 5.923162 6.719829 6.041958 1.787752 1.784598 0.000000 4.907837 5.571110 5.372102 7.087680 5.480802 4.281466 5.791054 2.836275 7.792263 6.564909 6.377779 2.196638 9.229161 6.885908 1.106282 6.311565 7.712858 7.361044 5.895222 4.497516 4.459393 4.806499 6.721354 5.137836 2.631097 3.136250 7.314151 7.952704 6.516549 7.532123 5.267089 7.011464 7.144882 5.747318 2.547159 3.107958 9.818448 9.322753 9.836423 7.819050 6.157197 7.206756 0.000000 5.472639 6.024779 5.395586 7.476257 6.291457 4.271131 5.437829 2.841630 8.436947 7.294396 5.632331 2.197353 9.769339 7.858360 1.106637 6.297131 8.028228 7.547062 6.897514 5.430117 4.764541 4.434364 6.445849 4.753777 3.184983 2.594758 8.056799 8.751511 7.018332 8.209851 5.570668 6.114308 6.467162 4.825771 3.107810 2.548239 10.281785 9.719503 10.511704 8.712814 7.191439 8.346244 1.785137 0.000000 6.305268 6.684048 6.144745 8.228677 6.542864 4.770036 6.572585 3.539476 9.108098 7.346820 6.787070 2.205623 10.551990 7.572130 1.105847 6.922915 8.684188 8.513775 7.137361 5.523314 4.871924 4.933060 7.618179 6.064178 3.834435 3.802508 8.771038 9.215028 7.071179 8.380283 6.646701 7.445273 7.448208 5.934087 2.530270 2.531216 11.020484 10.671835 11.237561 8.353503 6.715140 8.071465 1.788299 1.787703 0.000000 C14H30O 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s4;s5;s7;s8;s9;s10;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6365796 0.3239297 0.2651593 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= 11325 NPrTT= 55020 LenC2= 10494 LenP2D= 33421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.81D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -625.358004750560 -625.496371819452 -0.138367068893 -625.826052175132 -0.329680355680 -625.830086615785 -0.004034440653 -625.836169962580 -0.006083346795 -625.836223838332 -0.000053875752 -625.836229996855 -0.000006158523 -625.836369270349 -0.000139273493 -625.836369807911 -0.000000537562 -625.836369793760 0.000000014150 -625.836369865165 -0.000000071405 -625.836369866475 -0.000000001310 -625.836369866646 -0.000000000171 -625.836369866655 -0.000000000009 -625.836369867 14 6.222877721329e+02 -3.688469346751e+03 1.322639007111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283770. IVT= 153820 IEndB= 153820 NGot= 939524096 MDV= 693937187 LenX= 693937187 LenY= 693892646 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= 22155 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250142823. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 1.28D+02 1.67D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.05D+01 3.44D-01. 135 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 2.24D-02 9.78D-03. 134 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 2.40D-06 1.07D-04. 43 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 8.01D-11 4.72D-07. 3 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 2.14D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 585 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.839 -0.177 157.549 -0.661 0.029 136.183 238.132 1.487 239.621 1.104 1.198 236.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3419.400S Fri Feb 9 13:45:42 2018 -18.74509 -9.94736 -9.89657 -9.89250 -9.88841 -9.88635 -9.88354 -9.88313 -9.88063 -9.87995 -9.87881 -9.87870 -9.87842 -9.87266 -9.87262 -0.91209 -0.73953 -0.71370 -0.69670 -0.69374 -0.65793 -0.64164 -0.60561 -0.59831 -0.55488 -0.54606 -0.52876 -0.51246 -0.49599 -0.47208 -0.42961 -0.42175 -0.41074 -0.40813 -0.39700 -0.38610 -0.37870 -0.36535 -0.35610 -0.35448 -0.34871 -0.34386 -0.33809 -0.33210 -0.32081 -0.31935 -0.31158 -0.29978 -0.29812 -0.29737 -0.28839 -0.28639 -0.28422 -0.28364 -0.27619 -0.26822 -0.26635 -0.26288 -0.25952 -0.24542 -0.20331 0.04661 0.07154 0.07810 0.08777 0.09559 0.09682 0.10155 0.10925 0.11161 0.12406 0.12729 0.12816 0.13724 0.14478 0.14977 0.15070 0.15519 0.15860 0.15923 0.16850 0.17174 0.17771 0.17879 0.18099 0.18179 0.18340 0.18604 0.18972 0.19119 0.19545 0.20006 0.20584 0.21640 0.21766 0.22252 0.22562 0.23214 0.23649 0.23874 0.24403 0.25140 0.25609 0.26091 0.27023 0.27546 0.28396 0.28841 0.29516 0.30125 0.31111 0.31316 0.32438 0.32517 0.33424 0.34280 0.34395 0.34864 0.36113 0.36669 0.38148 0.39198 0.39827 0.40512 0.41473 0.42604 0.43595 0.44592 0.45737 0.46693 0.46992 0.48050 0.50040 0.50264 0.50974 0.51495 0.53067 0.53939 0.56953 0.58724 0.60977 0.61792 0.65287 0.67929 0.70067 0.74741 0.74974 0.78514 0.83513 0.83999 0.87349 0.88642 0.90537 0.90849 0.91826 0.95570 0.96732 0.97151 0.97593 0.99498 1.00815 1.02041 1.04834 1.05912 1.06230 1.06946 1.07871 1.08150 1.08633 1.09057 1.09762 1.10684 1.11017 1.11688 1.12748 1.14542 1.16172 1.16495 1.18235 1.19316 1.21527 1.22623 1.22947 1.25718 1.27191 1.27507 1.30222 1.33524 1.33790 1.37948 1.41391 1.46650 1.47621 1.56933 1.79027 22.46484 22.53638 22.56449 22.57076 22.61367 22.63000 22.65561 22.65960 22.67498 22.68822 22.69597 22.70255 22.70643 22.71650 41.58245 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 45 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.466181 0.315981 -0.007526 -0.474189 -0.500550 -0.461599 -0.458400 -0.398000 -0.372819 -0.385878 -0.723841 -0.345797 -0.708408 -0.697936 -0.702140 0.183194 0.203095 0.188761 0.230625 0.219915 0.202791 0.196572 0.207303 0.204939 0.248970 0.186619 0.225967 0.206356 0.208820 0.209134 0.324646 0.214787 0.212619 0.225618 0.191404 0.187708 0.207581 0.206910 0.218492 0.215620 0.211373 0.212479 0.214451 0.207675 0.212862 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 O C C C C C C C C C C C C C C -0.141535 0.315981 0.175668 -0.082334 -0.050009 -0.062237 -0.046158 0.037589 0.059504 0.032076 -0.070818 0.033315 -0.075425 -0.058465 -0.067152 0.00000 1.99035991e-01 -4.22546372e-01 5.01618215e-01 1.73839381e+02 -1.76686099e-01 1.57548632e+02 -6.60881514e-01 2.87499715e-02 1.36183065e+02 -14.4531 -1.6684 -0.0007 0.0005 0.0008 13.6103 27.3842 44.2498 57.3756 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3698 44.1630 57.3351 63.1001 71.2951 79.3628 92.2847 114.5580 121.8980 142.9276 148.1319 179.0797 216.4850 227.9282 236.0788 238.5798 240.0844 271.3816 285.4503 293.5105 300.9801 331.9553 341.0098 352.4216 374.4075 399.7924 437.2438 522.5003 539.3424 645.6328 712.4732 730.5108 735.8117 748.7444 785.8470 795.3663 819.1013 851.0948 874.0495 893.1368 898.2045 902.0391 921.0710 952.4342 960.1652 975.0800 1017.1681 1028.3155 1053.4142 1053.6162 1056.5480 1072.7007 1084.1242 1088.9868 1099.2945 1113.8252 1137.5423 1142.0345 1162.9279 1170.5408 1217.9472 1227.3851 1234.5533 1246.3559 1263.6938 1273.2453 1281.9122 1286.2183 1286.8506 1292.1180 1299.4469 1302.4199 1315.0233 1322.2930 1339.2338 1344.1361 1351.9626 1361.4131 1369.6605 1388.2886 1389.1507 1389.2925 1390.6864 1456.8028 1463.1875 1467.6185 1472.5989 1474.5042 1476.5217 1476.7995 1476.9394 1478.2173 1479.1580 1480.4833 1484.4800 1486.4328 1489.0764 1492.9927 1503.9356 2937.3927 2954.7021 2961.4024 2965.2369 2968.1347 2970.5834 2971.4975 2971.6957 2974.2432 2975.9798 2979.5343 2982.0577 2999.8477 3001.3071 3008.0957 3015.1515 3017.4248 3023.6081 3036.0951 3046.0646 3051.0086 3066.4101 3066.9816 3068.1731 3068.6140 3069.5954 3070.2989 3071.8106 3080.6133 3549.9195 3.0196 3.3066 2.6005 1.6478 2.3831 2.4825 1.9628 2.4019 1.8737 2.2103 2.4424 2.7112 2.5139 1.4994 1.1453 1.2702 1.1498 2.1746 3.0059 1.4406 1.9855 2.6504 2.9990 2.3613 2.1853 2.7946 3.6137 2.5647 2.9730 2.3792 1.9348 1.1226 1.1883 1.2720 1.3390 1.5264 1.5776 1.7330 1.4448 1.7692 1.7521 1.7680 1.5149 1.7312 1.8266 1.7500 1.7390 2.7591 2.0686 2.3518 2.6123 1.8894 1.7596 1.7835 1.8832 2.0212 2.2371 2.5419 2.0386 2.0682 1.3661 1.4043 1.3170 1.3825 1.3216 1.2689 1.1809 1.1054 1.3119 1.1854 1.2369 1.2140 1.3236 1.6704 1.4419 1.5034 1.5334 1.5150 1.5244 1.2189 1.2136 1.2092 1.2113 1.0808 1.0707 1.0649 1.0564 1.0531 1.0465 1.0498 1.0447 1.0438 1.0555 1.0630 1.0710 1.0715 1.0773 1.0869 1.0738 1.0802 1.0590 1.0590 1.0643 1.0367 1.0421 1.0535 1.0391 1.0560 1.0437 1.0586 1.0609 1.0959 1.0632 1.0945 1.0988 1.0936 1.0978 1.1011 1.1013 1.1007 1.1013 1.1000 1.0994 1.0991 1.0998 1.1007 1.0994 1.0996 1.0654 0.0012 0.0038 0.0050 0.0039 0.0071 0.0092 0.0098 0.0186 0.0164 0.0266 0.0316 0.0512 0.0694 0.0459 0.0376 0.0426 0.0390 0.0944 0.1443 0.0731 0.1060 0.1721 0.2055 0.1728 0.1805 0.2632 0.4071 0.4125 0.5095 0.5843 0.5787 0.3530 0.3791 0.4201 0.4872 0.5689 0.6236 0.7396 0.6503 0.8315 0.8329 0.8476 0.7572 0.9253 0.9922 0.9803 1.0601 1.7190 1.3524 1.5382 1.7181 1.2810 1.2185 1.2461 1.3409 1.4774 1.7056 1.9533 1.6244 1.6696 1.1940 1.2464 1.1827 1.2653 1.2435 1.2120 1.1433 1.0775 1.2800 1.1660 1.2306 1.2133 1.3486 1.7208 1.5237 1.6003 1.6513 1.6544 1.6849 1.3842 1.3799 1.3751 1.3802 1.3515 1.3505 1.3514 1.3497 1.3491 1.3442 1.3490 1.3427 1.3438 1.3606 1.3727 1.3906 1.3949 1.4074 1.4275 1.4310 5.4913 5.4471 5.4717 5.5138 5.3811 5.4179 5.4809 5.4065 5.5039 5.4464 5.5372 5.5583 5.8108 5.6429 5.8352 5.8857 5.8666 5.9130 5.9798 6.0207 6.0370 6.1013 6.0964 6.0978 6.0976 6.1058 6.1132 6.1124 6.1482 7.9102 0.0416 0.0066 0.0290 0.2816 0.2943 0.0360 0.0439 0.2004 0.1210 0.6788 0.2742 2.2552 3.0532 3.1234 1.1086 3.1178 0.0581 12.6102 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