Gaussian 09 GINC-KIMIK2070 CBGUSER 000183112 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,14,13,15,16,12,11,10,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:40OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s2s7;s6;s8;s10s11;s5;s6s13;s4;s9s15;s8;s10;s11;s12;s17;s19s21;s18;s20s23;s7;s9;s13;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11852.inp" -scrdir="/scratch/" chk=000183112.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 000183112 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 7 35 9 40 4 6 8 5 15 7 13 10 14 9 25 11 17 16 26 12 18 12 19 20 14 27 28 16 29 30 21 31 23 32 22 33 24 34 22 36 37 24 38 39 1.4395 0.9846 1.4335 0.9792 1.4244 1.4179 1.4686 1.4056 1.4709 1.511 1.4041 1.4671 1.4122 1.5494 1.1176 1.4157 1.4143 1.4996 1.1214 1.4128 1.4148 1.4651 1.4139 1.4141 1.3851 1.0938 1.0923 1.3397 1.0939 1.0897 1.3877 1.091 1.3867 1.092 1.3868 1.0918 1.3867 1.0915 1.4051 1.0888 1.0886 1.4064 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 4 4 6 3 3 5 4 4 7 3 3 10 1 1 1 5 5 9 3 3 11 2 2 2 7 7 16 6 6 12 8 8 12 10 10 11 5 5 14 6 6 13 4 4 16 9 9 15 8 8 21 10 10 23 11 11 22 12 12 24 17 17 22 19 19 21 18 18 24 20 20 23 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 35 40 6 8 8 5 15 15 7 13 13 10 14 14 5 9 25 9 25 25 11 17 17 7 16 26 16 26 26 12 18 18 12 19 19 11 20 20 14 27 27 13 28 28 16 29 29 15 30 30 21 31 31 23 32 32 22 33 33 24 34 34 22 36 36 21 37 37 24 38 38 23 39 39 109.4048 111.25 118.3243 123.756 117.9081 119.2355 122.6423 117.8906 120.0962 120.7286 119.1473 119.9446 119.5695 120.4048 106.6454 109.0456 107.5849 113.03 109.6485 110.6642 119.8424 121.7526 118.2426 108.5392 111.7411 102.2996 112.5221 110.4346 110.8235 119.9112 121.0524 118.9498 119.8515 119.3701 120.647 119.3079 119.2366 121.3915 119.5158 119.2316 121.1872 120.8491 119.5481 119.6028 122.6957 117.1901 119.9836 122.5172 114.8476 122.5655 121.3353 119.6418 119.0022 121.0282 119.3573 119.6124 121.0399 119.2933 119.6592 120.9359 119.3247 119.7392 119.9543 120.2682 119.7752 119.5951 120.4662 119.9246 119.9272 120.3314 119.7404 119.869 120.3805 119.7503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 40 40 40 6 6 8 8 4 4 8 8 4 4 6 6 3 3 15 15 3 3 5 5 4 4 4 13 13 13 4 4 7 7 3 3 14 14 3 3 10 10 1 1 1 5 5 5 25 25 25 3 3 17 17 3 3 11 11 2 2 7 7 26 26 6 6 18 18 6 6 12 12 8 8 19 19 8 8 12 12 10 10 11 11 5 5 27 27 4 4 29 29 8 8 31 31 10 10 32 32 11 11 33 33 12 12 34 34 17 17 36 36 18 18 38 38 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 7 7 7 9 9 9 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 15 15 15 15 7 7 7 7 7 7 13 13 13 13 10 10 10 10 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 17 17 17 17 16 16 16 16 16 16 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 14 14 14 14 16 16 16 16 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 24 5 9 25 7 16 26 5 15 5 15 10 14 10 14 11 17 11 17 7 13 7 13 16 29 16 29 1 9 25 1 9 25 14 27 14 27 12 18 12 18 13 28 13 28 2 16 26 2 16 26 2 16 26 12 19 12 19 21 31 21 31 15 30 15 30 15 30 11 20 11 20 23 32 23 32 10 20 10 20 22 33 22 33 24 34 24 34 6 28 6 28 9 30 9 30 22 36 22 36 24 38 24 38 21 37 21 37 23 39 23 39 19 37 19 37 20 39 20 39 175.4141 53.0579 -67.0107 -75.7042 48.9538 167.5511 -15.361 158.9893 163.3687 -22.281 -163.4532 13.2848 17.7419 -165.5201 161.5594 -23.1533 -19.706 155.5813 -170.7656 7.2964 14.6162 -167.3218 -170.4729 5.3664 3.9494 179.7887 -155.155 -35.3413 88.6407 26.7524 146.5661 -89.4519 3.1328 -179.7718 -178.787 -1.6916 -3.6575 172.9225 179.6321 -3.788 -3.0225 176.9653 173.7002 -6.3119 -80.1922 155.6132 31.1982 161.3814 37.1868 -87.2282 37.9584 -86.2362 149.3488 7.3916 -176.7465 -168.0598 7.8021 178.0622 -3.61 -6.5779 171.7499 -144.3825 38.5852 -21.9758 160.9918 102.2247 -74.8077 -8.9238 173.9427 174.4245 -2.709 -174.8506 4.6184 1.7616 -178.7695 6.9656 -175.9647 -168.8426 8.2271 -3.815 177.1943 172.0132 -6.9775 1.7557 -178.3961 -175.316 4.5321 -5.3046 174.7075 177.6583 -2.3296 0.7858 177.5903 -174.9412 1.8632 1.1584 -179.4041 -177.1798 2.2577 0.2087 179.8402 -179.2588 0.3727 -1.6944 179.6734 177.2927 -1.3395 0.2209 -179.9471 -179.6267 0.2054 3.0472 -178.3131 -176.3931 2.2466 -1.2122 178.9547 179.1542 -0.6789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13594 LenP2D= 43666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.96D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00997 0.01110 0.01281 0.01400 0.01442 0.01543 0.01614 0.01684 0.01706 0.01711 0.01757 0.01793 0.01826 0.01840 0.01909 0.02012 0.02028 0.02037 0.02047 0.02079 0.02082 0.02094 0.02119 0.02125 0.02131 0.02142 0.02148 0.02179 0.02190 0.02199 0.02280 0.03829 0.04527 0.04765 0.05548 0.06117 0.07626 0.07950 0.12675 0.15165 0.15679 0.15906 0.15957 0.15976 0.15988 0.15993 0.15996 0.15997 0.15999 0.16015 0.16114 0.16249 0.16386 0.17005 0.20228 0.20848 0.21992 0.21999 0.22530 0.22576 0.22896 0.24066 0.24203 0.24382 0.24488 0.24680 0.24893 0.25394 0.27538 0.29199 0.30956 0.31322 0.31657 0.31869 0.34187 0.34382 0.34395 0.34559 0.34577 0.34627 0.34670 0.34752 0.34834 0.34931 0.34951 0.34956 0.34974 0.35394 0.35773 0.37389 0.37889 0.38646 0.38859 0.39221 0.40526 0.40689 0.41681 0.42104 0.42962 0.43525 0.43890 0.44112 0.44253 0.44768 0.46411 0.46492 0.47176 0.47357 0.47479 0.50761 0.51655 0.54924 0.55110 RFO step: Lambda=-3.50981971D-07. 1 2 3 0.00146818 0.00000144 0.00000000 0.00000229 0.00000189 0.00000189 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 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 2.76166 1.87679 2.80761 1.87639 2.72888 2.72295 2.78912 2.69295 2.80013 2.87351 2.66132 2.79131 2.68959 2.90507 2.11708 2.71846 2.70223 2.85400 2.09347 2.71416 2.69763 2.78504 2.69575 2.69560 2.65278 2.06505 2.06513 2.58516 2.06469 2.07254 2.65089 2.06458 2.65010 2.06555 2.65057 2.06629 2.64954 2.06656 2.67960 2.06988 2.06983 2.68095 2.06990 2.06979 1.86233 1.88519 2.06714 2.15417 2.06160 2.08206 2.15146 2.04229 2.06380 2.10511 2.11292 2.09106 2.07382 2.11705 1.92588 1.93419 1.90762 1.96482 1.87437 1.85394 2.09499 2.12233 2.06102 1.90041 1.98444 1.79132 1.93619 1.91368 1.93210 2.09400 2.11989 2.06697 2.09115 2.07322 2.11630 2.08030 2.07558 2.12587 2.08687 2.07402 2.12013 2.12060 2.09748 2.06508 2.14158 2.06905 2.06218 2.12136 2.04441 2.11024 2.12701 2.08303 2.07107 2.12419 2.09517 2.06357 2.12577 2.09024 2.06633 2.12210 2.09234 2.06872 2.08847 2.09435 2.09999 2.08455 2.09667 2.10080 2.08980 2.09431 2.09892 2.08683 2.09663 2.09973 2.99578 0.80741 -1.22998 -1.29750 0.87083 2.95835 -0.25916 2.74825 2.85658 -0.41919 -2.86809 0.22049 0.29796 -2.89665 2.85563 -0.39363 -0.31173 2.72219 -2.97539 0.11078 0.29208 -2.90493 -2.89418 0.09010 0.11607 3.10035 -2.92754 -0.75664 1.27789 0.26974 2.44063 -1.80802 0.07902 -3.13214 -3.11957 -0.04755 -0.05871 3.00862 3.13724 -0.07861 -0.03346 3.10005 3.05430 -0.09538 -1.12762 2.95899 0.81960 2.98926 0.79268 -1.34671 0.94256 -1.25401 2.88978 0.08357 -3.13330 -2.95408 0.11223 -3.13886 -0.06739 -0.10293 2.96855 -2.58602 0.68287 -0.43714 2.83175 1.69153 -1.32276 -0.17274 3.02535 3.04088 -0.04421 -3.04601 0.07123 0.02244 3.13968 0.15956 -3.04022 -2.90485 0.17855 -0.04133 -3.13817 3.02385 -0.07298 0.03327 -3.10025 -3.05029 0.09938 -0.11873 3.03080 3.09433 -0.03932 -0.02637 2.98315 -3.01125 -0.00172 0.01845 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-0.00024 -0.00028 -0.00002 0.00001 -0.00006 -0.00004 0.00003 -0.00001 0.00011 0.00007 0.00000 -0.00001 0.00018 0.00017 0.00038 0.00042 0.00042 0.00046 0.00005 0.00006 0.00003 0.00003 2.76143 1.87678 2.80652 1.87645 2.72896 2.72297 2.78917 2.69269 2.80034 2.87358 2.66148 2.79135 2.68969 2.90493 2.11714 2.71840 2.70229 2.85417 2.09359 2.71414 2.69770 2.78493 2.69577 2.69561 2.65273 2.06506 2.06512 2.58510 2.06462 2.07261 2.65089 2.06459 2.65010 2.06552 2.65055 2.06632 2.64952 2.06659 2.67967 2.06990 2.06986 2.68101 2.06992 2.06982 1.86202 1.88546 2.06727 2.15416 2.06149 2.08202 2.15155 2.04226 2.06439 2.10513 2.11232 2.09104 2.07373 2.11716 1.92580 1.93409 1.90779 1.96421 1.87449 1.85449 2.09498 2.12232 2.06105 1.90110 1.98451 1.79200 1.93609 1.91297 1.93151 2.09401 2.11992 2.06693 2.09115 2.07322 2.11629 2.08030 2.07564 2.12579 2.08695 2.07402 2.12004 2.12053 2.09762 2.06500 2.14110 2.06950 2.06228 2.12161 2.04386 2.11055 2.12696 2.08295 2.07120 2.12420 2.09518 2.06356 2.12573 2.09028 2.06633 2.12208 2.09238 2.06870 2.08845 2.09441 2.09995 2.08458 2.09670 2.10075 2.08980 2.09439 2.09884 2.08683 2.09669 2.09966 2.99335 0.80589 -1.23222 -1.29489 0.87388 2.96116 -0.25894 2.74862 2.85720 -0.41843 -2.86760 0.22073 0.29807 -2.89678 2.85454 -0.39463 -0.31242 2.72159 -2.97593 0.11028 0.29140 -2.90558 -2.89394 0.09086 0.11645 3.10126 -2.92673 -0.75648 1.27847 0.27048 2.44073 -1.80751 0.07929 -3.13209 -3.11922 -0.04741 -0.05834 3.00879 3.13787 -0.07818 -0.03393 3.09963 3.05358 -0.09605 -1.12710 2.95901 0.82092 2.99041 0.79333 -1.34475 0.94357 -1.25351 2.89159 0.08435 -3.13261 -2.95339 0.11284 -3.13917 -0.06773 -0.10314 2.96830 -2.58831 0.68056 -0.43856 2.83031 1.68873 -1.32558 -0.17304 3.02529 3.04077 -0.04409 -3.04590 0.07139 0.02236 3.13965 0.15928 -3.04074 -2.90504 0.17812 -0.04185 -3.13877 3.02324 -0.07368 0.03318 -3.10052 -3.05013 0.09935 -0.11851 3.03098 3.09477 -0.03893 -0.02562 2.98387 -3.01104 -0.00155 0.01816 3.13044 -3.05373 0.05854 0.01192 3.13510 -3.10579 0.01739 -0.04434 -3.13436 3.05317 -0.03685 0.00116 -3.13734 3.13497 -0.00353 0.05655 -3.13674 -3.05563 0.03427 -0.02389 3.11460 3.13616 -0.00853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000025 0.007743 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.743805e-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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 7 35 9 40 4 6 8 5 15 7 13 10 14 9 25 11 17 16 26 12 18 12 19 20 14 27 28 16 29 30 21 31 23 32 22 33 24 34 22 36 37 24 38 39 1.4614 0.9932 1.4857 0.9929 1.4441 1.4409 1.4759 1.425 1.4818 1.5206 1.4083 1.4771 1.4233 1.5373 1.1203 1.4385 1.43 1.5103 1.1078 1.4363 1.4275 1.4738 1.4265 1.4265 1.4038 1.0928 1.0928 1.368 1.0926 1.0967 1.4028 1.0925 1.4024 1.093 1.4026 1.0934 1.4021 1.0936 1.418 1.0953 1.0953 1.4187 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 9 4 4 6 3 3 5 4 4 7 3 3 10 1 1 1 5 5 9 3 3 11 2 2 2 7 7 16 6 6 12 8 8 12 10 10 11 5 5 14 6 6 13 4 4 16 9 9 15 8 8 21 10 10 23 11 11 22 12 12 24 17 17 22 19 19 21 18 18 24 20 20 23 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 35 40 6 8 8 5 15 15 7 13 13 10 14 14 5 9 25 9 25 25 11 17 17 7 16 26 16 26 26 12 18 18 12 19 19 11 20 20 14 27 27 13 28 28 16 29 29 15 30 30 21 31 31 23 32 32 22 33 33 24 34 34 22 36 36 21 37 37 24 38 38 23 39 39 106.7037 108.0136 118.4385 123.4249 118.1207 119.2934 123.2698 117.0145 118.247 120.614 121.0611 119.809 118.8212 121.2982 110.3448 110.8209 109.2983 112.5759 107.3936 106.2227 120.0338 121.6007 118.0878 108.8857 113.7003 102.635 110.9356 109.6459 110.7011 119.9775 121.4609 118.4288 119.8138 118.7869 121.2548 119.1926 118.922 121.8031 119.5691 118.8327 121.4743 121.5011 120.1766 118.3207 122.7034 118.5477 118.154 121.5451 117.1363 120.9079 121.8685 119.3491 118.6636 121.7074 120.0443 118.2341 121.7977 119.7621 118.3921 121.5872 119.8821 118.5291 119.6604 119.9974 120.3207 119.436 120.1305 120.3668 119.737 119.9953 120.2592 119.5664 120.1278 120.3056 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 40 40 40 6 6 8 8 4 4 8 8 4 4 6 6 3 3 15 15 3 3 5 5 4 4 4 13 13 13 4 4 7 7 3 3 14 14 3 3 10 10 1 1 1 5 5 5 25 25 25 3 3 17 17 3 3 11 11 2 2 7 7 26 26 6 6 18 18 6 6 12 12 8 8 19 19 8 8 12 12 10 10 11 11 5 5 27 27 4 4 29 29 8 8 31 31 10 10 32 32 11 11 33 33 12 12 34 34 17 17 36 36 18 18 38 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 7 7 7 9 9 9 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 15 15 15 15 7 7 7 7 7 7 13 13 13 13 10 10 10 10 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 17 17 17 17 16 16 16 16 16 16 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 14 14 14 14 16 16 16 16 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 5 9 25 7 16 26 5 15 5 15 10 14 10 14 11 17 11 17 7 13 7 13 16 29 16 29 1 9 25 1 9 25 14 27 14 27 12 18 12 18 13 28 13 28 2 16 26 2 16 26 2 16 26 12 19 12 19 21 31 21 31 15 30 15 30 15 30 11 20 11 20 23 32 23 32 10 20 10 20 22 33 22 33 24 34 24 34 6 28 6 28 9 30 9 30 22 36 22 36 24 38 24 38 21 37 21 37 23 39 23 39 19 37 19 37 20 39 20 171.6458 46.2609 -70.4728 -74.3413 49.8949 169.5012 -14.849 157.4629 163.6702 -24.0179 -164.3294 12.633 17.072 -165.9656 163.6158 -22.5536 -17.8606 155.97 -170.4775 6.347 16.7352 -166.4404 -165.8244 5.1624 6.6504 177.6372 -167.7355 -43.3523 73.218 15.4549 139.838 -103.5917 4.5277 -179.4586 -178.738 -2.7243 -3.3638 172.3812 179.7509 -4.5041 -1.917 177.6197 174.9983 -5.4649 -64.6077 169.5378 46.9599 171.2718 45.4173 -77.1607 54.0048 -71.8497 165.5724 4.7883 -179.5249 -169.2564 6.4304 -179.8437 -3.8612 -5.8972 170.0852 -148.1683 39.1255 -25.0463 162.2474 96.9176 -75.7886 -9.8973 173.3397 174.2297 -2.5333 -174.5234 4.0813 1.2856 179.8903 9.142 -174.1919 -166.4359 10.2302 -2.3681 -179.8039 173.2541 -4.1817 1.9063 -177.6314 -174.7686 5.6938 -6.8028 173.6521 177.2919 -2.2531 -1.5111 170.9221 -172.5316 -0.0984 1.0569 179.3794 -174.9522 3.3703 0.6839 179.6276 -177.9451 0.9985 -2.5422 -179.5848 174.9275 -2.1151 0.0664 -179.7557 179.6101 -0.212 3.2187 -179.7459 -175.0983 1.9371 -1.3718 178.45 179.6874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,14,13,15,16,12,11,10,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:40OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s2s7;s6;s8;s10s11;s5;s6s13;s4;s9s15;s8;s10;s11;s12;s17;s19s21;s18;s20s23;s7;s9;s13;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.032164 0.000000 4.789551 5.632116 0.000000 3.651371 4.208823 1.424387 0.000000 2.366727 3.755482 2.441372 1.405609 0.000000 4.923114 6.450096 1.417940 2.440485 2.803306 0.000000 1.439531 2.422389 3.825596 2.527608 1.510976 4.313990 0.000000 6.149884 6.539412 1.468576 2.551522 3.798951 2.473172 5.047212 0.000000 2.434851 1.433516 4.354616 2.940511 2.552525 5.139173 1.549389 5.347668 0.000000 6.318795 7.870451 2.497922 3.772361 4.261594 1.467077 5.772187 2.865264 6.529812 0.000000 7.276401 7.891548 2.496040 3.802383 4.937118 2.868442 6.297098 1.415733 6.643061 2.483761 0.000000 7.339697 8.475543 2.880448 4.280395 5.120607 2.493112 6.600551 2.493116 7.144177 1.412840 1.465085 0.000000 2.680102 4.916096 2.823270 2.442160 1.404097 2.432902 2.514194 4.271956 3.781668 3.770189 5.129432 4.924232 0.000000 4.036203 6.135874 2.445657 2.805501 2.409639 1.412218 3.786953 3.759275 4.897053 2.498761 4.278008 3.781186 1.385122 0.000000 4.154485 3.614059 2.540176 1.470871 2.464439 3.785946 2.870577 3.070833 2.490682 4.969275 4.394566 5.189166 3.756432 4.252528 0.000000 3.732357 2.428245 3.762349 2.467200 2.855542 4.865856 2.535629 4.410085 1.499613 6.137462 5.726675 6.468153 4.237336 5.047379 1.339688 0.000000 6.610169 6.388677 2.518570 3.042347 4.364626 3.746376 5.320297 1.414339 5.402261 4.253197 2.428926 3.766314 5.133292 4.891339 2.998394 4.241054 0.000000 6.878773 8.821179 3.790926 4.922750 5.120808 2.509013 6.593408 4.279479 7.479967 1.414771 3.773085 2.435723 4.290823 2.912691 6.203191 7.280039 5.661408 0.000000 8.555831 8.868166 3.786914 4.972690 6.207354 4.277518 7.485399 2.442754 7.691261 3.770651 1.413939 2.501524 6.504637 5.683510 5.290831 6.603899 2.783617 4.924025 0.000000 8.639712 9.851847 4.287787 5.674445 6.482839 3.781341 7.972268 3.790655 8.500109 2.438763 2.510901 1.414137 6.177572 4.935882 6.534207 7.807490 4.936332 2.788954 2.927619 0.000000 7.984476 7.562842 3.792637 4.413197 5.750556 4.892504 6.675361 2.442800 6.648944 5.095183 2.810069 4.266682 6.489184 6.137802 4.211246 5.374885 1.387663 6.464721 2.412939 5.151410 0.000000 8.867092 8.728700 4.293214 5.221739 6.550285 5.111973 7.651125 2.824888 7.696418 4.905157 2.438161 3.773256 7.086114 6.478074 5.219764 6.458008 2.418069 6.158818 1.386807 4.312709 1.405108 0.000000 8.238477 10.132217 4.929794 6.156501 6.467310 3.781193 7.949353 5.127314 8.767903 2.438664 4.276657 2.814097 5.673414 4.298255 7.347633 8.474801 6.477616 1.386711 5.141567 2.417318 7.059193 6.486689 0.000000 9.034362 10.598253 5.130653 6.473395 7.055629 4.281729 8.561509 4.930077 9.222214 2.817638 3.781119 2.436978 6.491641 5.146031 7.488925 8.705773 6.172548 2.418050 4.306380 1.386685 6.493264 5.687722 1.406415 0.000000 2.072057 2.541160 4.257906 3.040150 2.160494 4.793042 1.117610 5.359576 2.207214 6.255037 6.661444 7.052775 3.032351 4.278945 3.341316 3.027130 5.450102 7.103910 7.786609 8.448692 6.768343 7.839712 8.470945 9.072364 0.000000 2.514128 1.999317 4.832043 3.508718 3.050828 5.469426 2.207088 5.886080 1.121355 6.788902 7.074929 7.448732 4.074132 5.149102 3.119629 2.168377 6.095174 7.630020 8.158531 8.738616 7.325830 8.267754 8.881188 9.378275 3.088988 0.000000 2.312154 5.038221 3.915593 3.425573 2.160549 3.431048 2.699201 5.358866 4.091782 4.660318 6.196896 5.902553 1.093827 2.164289 4.616879 4.864632 6.181427 4.947299 7.577949 7.094062 7.544943 8.166428 6.310779 7.270181 3.125615 4.286138 0.000000 4.651141 7.043568 3.433651 3.896500 3.398757 2.169981 4.657621 4.626970 5.839646 2.714427 4.907124 4.118858 2.146239 1.092271 5.337159 6.097874 5.832823 2.560072 6.289968 5.050570 7.012460 7.215628 3.883117 4.963846 5.121220 6.005046 2.491442 0.000000 5.244874 4.491917 2.750215 2.197818 3.437333 4.121861 3.959253 2.726514 3.483243 5.073156 3.966101 4.988201 4.624788 4.881408 1.093869 2.110930 2.359452 6.403133 4.624391 6.254288 3.369492 4.386301 7.414202 7.347793 4.355961 4.042103 5.566528 5.951687 0.000000 4.605362 2.623913 4.665913 3.471224 3.944634 5.846924 3.494213 5.095498 2.193050 7.048010 6.379122 7.242916 5.323450 6.111805 2.133921 1.089654 4.712782 8.231778 7.095234 8.539579 5.659492 6.787098 9.375206 9.510037 3.883574 2.661647 5.926269 7.164343 2.473229 0.000000 6.053142 5.531178 2.744120 2.755089 3.975916 4.080763 4.678050 2.171823 4.695633 4.885493 3.417568 4.642149 4.942670 4.993210 2.458237 3.541172 1.090965 6.273723 3.872778 5.899930 2.140985 3.401158 7.230701 7.071551 4.678821 5.512223 5.916931 6.008880 1.967538 3.982601 0.000000 6.396526 8.637349 4.132742 5.040412 4.932117 2.725459 6.317749 4.913287 7.340108 2.170028 4.648629 3.424229 3.867410 2.555978 6.413313 7.361637 6.273567 1.092046 5.886690 3.880988 7.215588 7.055845 2.147582 3.406993 6.825841 7.444068 4.316696 1.840964 6.785240 8.370126 6.741654 0.000000 9.436216 9.888699 4.660135 5.920563 7.100638 4.918597 8.435851 3.428995 8.672830 4.113199 2.168348 2.715789 7.266010 6.309010 6.303657 7.614125 3.875244 5.039260 1.091755 2.569618 3.402662 2.147927 4.955435 3.885079 8.774051 9.079691 8.317400 6.777844 5.646851 8.106460 4.963948 6.083626 0.000000 9.465459 10.433474 4.920344 6.290739 7.243557 4.656062 8.699347 4.133006 9.104400 3.425479 2.729630 2.168624 7.081305 5.901303 6.971670 8.266224 5.062223 3.880407 2.586305 1.091460 4.983465 3.910909 3.406803 2.148429 9.156284 9.365569 8.043333 6.096745 6.529695 8.899704 6.107381 4.972434 1.869841 0.000000 0.984587 2.683648 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9.317412 9.480422 6.876550 4.400413 8.528150 10.323015 8.348487 2.467156 6.030515 4.325637 10.039213 9.318051 8.370382 0.000000 10.360222 11.802884 6.255262 7.624498 8.235904 5.424156 9.749997 5.960059 10.334987 3.951592 4.701169 3.458431 7.658853 6.286648 8.604750 9.823395 7.155493 3.433938 5.010335 2.169582 7.348656 6.390740 2.186451 1.095288 10.210835 10.314349 8.415714 6.065666 8.430828 10.546387 8.098754 4.322917 4.394884 2.474173 11.313263 8.398963 6.866427 2.523362 0.000000 3.428858 0.992944 5.849988 4.426531 4.069950 6.761159 2.740754 6.658765 2.026257 8.192689 8.072512 8.748075 5.276842 6.492012 3.741190 2.623143 6.359832 9.215696 8.984516 10.151262 7.494177 8.744234 10.542357 10.967094 2.471776 2.865161 5.429348 7.413831 4.525941 2.791397 5.423169 9.086566 10.045411 10.708795 2.994254 7.554640 9.650387 11.344436 12.037834 0.000000 0.4222452 0.1649777 0.1228919 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= 262 262 263 263 263 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13530 LenP2D= 43369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.42D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -996.751943777704 -996.854220475613 -0.102276697909 -997.033396175021 -0.179175699408 -997.055747285350 -0.022351110330 -997.065989337472 -0.010242052122 -997.069369232425 -0.003379894953 -997.069383765983 -0.000014533558 -997.069409768986 -0.000026003004 -997.069406018788 0.000003750198 -997.069398949297 0.000007069491 -997.069393882783 0.000005066514 -997.069533215570 -0.000139332787 -997.069552923538 -0.000019707968 -997.069552892436 0.000000031102 -997.069552930451 -0.000000038016 -997.069552931838 -0.000000001387 -997.069552932155 -0.000000000317 -997.069552932144 0.000000000011 -997.069552932196 -0.000000000052 -997.069552932 19 9.930938945133e+02 -6.105595371465e+03 2.223273106369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 2.25456276e-01 6.42438624e-01 -3.89718853e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006209795 -0.021049815 0.001180851 -0.033014970 -0.001106211 0.002312358 0.004962097 0.006234888 -0.000217547 -0.003342720 0.005715281 -0.000495819 -0.004661097 -0.004243670 -0.001538800 0.008581784 -0.006468337 -0.000447597 0.003486256 0.001913909 0.011932271 -0.008700512 -0.005254489 0.001571391 0.012368985 -0.005181131 -0.001354562 -0.007793543 -0.004227308 -0.004773673 0.009089551 -0.005644088 0.001906785 0.001478594 0.009610974 0.003587894 -0.008746885 -0.006286909 -0.005990296 0.007770747 -0.006259486 0.000857899 0.022690449 0.008347876 -0.007295200 -0.019507933 0.001119349 0.005731353 -0.010760743 0.000986756 -0.001115960 -0.006800795 -0.005741905 -0.002780625 0.007507211 -0.003153015 0.002485422 0.002036580 0.008435561 0.001045450 -0.002244071 0.009839897 -0.003226371 0.004735280 0.009609690 0.001690229 0.005630821 -0.008886329 0.000079680 0.010209553 -0.001851334 0.002627523 0.001013839 0.008212318 0.002450834 0.006898272 0.000938705 -0.007825219 -0.000125186 0.001271962 0.000818045 -0.002468323 -0.000610676 -0.000111793 -0.003201836 -0.000630422 0.002482021 0.000034823 0.004303577 0.004826798 0.000175291 0.000126323 -0.002068282 0.002353809 -0.001387579 0.001195907 0.000720378 0.002257010 -0.001497002 0.002358396 -0.001146743 0.000881414 -0.005776482 0.001289241 -0.000615748 -0.002086870 0.003634130 -0.001947334 0.003057934 0.003594516 -0.000142304 0.001553273 -0.004271827 0.000168133 0.004426030 0.000062712 0.001235590 0.002301808 0.005896599 -0.007623716 0.033014970 0.006602149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.081986380402 -997.082025313218 -0.000038932816 -997.082023969266 0.000001343952 -997.082026043212 -0.000002073947 -997.082026053385 -0.000000010173 -997.082026075984 -0.000000022598 -997.082026077705 -0.000000001721 -997.082026077803 -0.000000000099 -997.082026077803 0.000000000000 -997.082026077790 0.000000000013 -997.082026078 10 9.920485901557e+02 -6.062701473910e+03 2.202342246996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776028 -18.761993 -9.963517 -9.962989 -9.926999 -9.925878 -9.924831 -9.923695 -9.923359 -9.923198 -9.922129 -9.919550 -9.918451 -9.914912 -9.911669 -9.911011 -9.910103 -9.909879 -9.909814 -9.909565 -9.908797 -9.908620 -9.908372 -9.903962 -0.949238 -0.926136 -0.814631 -0.788725 -0.776202 -0.750036 -0.721510 -0.708799 -0.699734 -0.675534 -0.665098 -0.656598 -0.648492 -0.587734 -0.584306 -0.570878 -0.554417 -0.544874 -0.533658 -0.511729 -0.491960 -0.484485 -0.472447 -0.458858 -0.447993 -0.439499 -0.435340 -0.420772 -0.416371 -0.406639 -0.395657 -0.391007 -0.384017 -0.380189 -0.377242 -0.372020 -0.369896 -0.364835 -0.355773 -0.338679 -0.333479 -0.327664 -0.323761 -0.320077 -0.316367 -0.296864 -0.294965 -0.285715 -0.280153 -0.277788 -0.262844 -0.254790 -0.247274 -0.238605 -0.223290 -0.209039 -0.200425 -0.190052 -0.088478 -0.070793 -0.067131 -0.040893 -0.014684 -0.000319 0.008494 0.043361 0.063355 0.079005 0.084413 0.088898 0.090552 0.093043 0.107290 0.110452 0.116023 0.126810 0.130004 0.137682 0.140055 0.143408 0.150780 0.156297 0.163841 0.168261 0.176463 0.183048 0.189727 0.196160 0.198346 0.204611 0.209411 0.214073 0.219847 0.223884 0.228599 0.237741 0.243752 0.248290 0.252900 0.258046 0.266970 0.273438 0.277997 0.283257 0.286556 0.291512 0.296521 0.304429 0.313406 0.314618 0.320379 0.323932 0.328133 0.334593 0.338637 0.342921 0.347822 0.350354 0.353122 0.358445 0.360251 0.365320 0.366454 0.372003 0.376039 0.379345 0.383214 0.388615 0.392702 0.396663 0.402647 0.405441 0.412848 0.413750 0.416629 0.425602 0.427343 0.438474 0.439677 0.448955 0.455349 0.465777 0.479149 0.485637 0.492499 0.496906 0.508342 0.517023 0.521879 0.528133 0.534167 0.552809 0.556953 0.559917 0.572305 0.575485 0.583613 0.600913 0.604895 0.614480 0.618486 0.623086 0.632765 0.643575 0.657046 0.661053 0.667587 0.673215 0.689073 0.695547 0.704268 0.733042 0.749517 0.768315 0.781037 0.799052 0.805760 0.830687 0.833525 0.843283 0.857226 0.876640 0.894094 0.929948 0.932185 0.940618 0.946735 0.954530 0.963613 0.967339 0.982228 0.990202 0.993023 0.995694 1.005486 1.014802 1.022628 1.054690 1.064872 1.100111 1.118245 1.126402 1.141723 1.152681 1.160384 1.187372 1.194248 1.213915 1.229974 1.239241 1.251186 1.276362 1.278922 1.295889 1.323269 1.333755 1.374520 1.394790 1.441991 1.442760 1.485609 1.517812 1.664186 1.773047 22.254876 22.444552 22.455635 22.494475 22.543406 22.561974 22.568338 22.586188 22.606149 22.628687 22.641381 22.660633 22.674202 22.692818 22.724537 22.739566 22.748524 22.758865 22.774001 22.791216 22.804501 22.819186 41.467517 41.545316 29.118563 29.118080 15.958565 15.957751 15.953098 15.953404 15.953280 15.953154 15.953887 15.952508 15.953086 15.952408 15.953853 15.954968 15.954978 15.955260 15.954806 15.953871 15.955331 15.953603 15.953973 15.954019 15.953474 15.953321 2.412864 2.631593 1.468929 1.511897 1.493505 1.549197 1.562646 1.586370 1.618523 1.700645 1.681335 1.681331 1.684097 1.588802 1.418161 1.542969 1.575960 1.494822 1.449229 1.460099 1.499105 1.162746 1.463346 1.271863 1.208830 1.453782 1.418741 1.378872 1.405625 1.402134 1.407493 1.367995 1.366208 1.343369 1.364338 1.423711 1.318658 1.139154 1.391203 1.375550 1.358094 1.236946 1.202756 1.327385 1.410413 1.704088 1.789826 1.637866 1.938891 1.267917 1.146535 1.250154 1.855225 1.439352 2.077976 1.277264 1.256568 1.342101 1.403322 1.444271 1.370964 1.414504 1.486369 1.550306 1.542477 1.623586 1.717879 1.668674 1.661130 1.585588 1.300736 1.399316 1.268453 1.226813 1.332949 1.279048 1.224560 1.462362 1.357226 1.420563 1.717856 1.810457 1.614144 1.320924 1.358501 1.376801 1.480441 1.534321 1.474575 1.385499 1.500923 1.576228 1.406099 1.172555 1.595098 1.247816 1.408981 1.424879 1.456083 1.400268 1.458662 1.408499 1.491669 1.463804 1.705852 1.724645 1.528370 1.736473 1.655737 1.549757 1.492027 1.227447 1.615625 1.552529 1.483166 1.795561 1.915686 1.934997 1.748186 1.830680 1.872303 1.654267 1.610406 1.670258 1.909393 1.855210 1.767542 1.835834 1.962880 1.706180 1.589606 1.723140 1.891288 2.028753 2.060160 1.974793 2.034925 2.184608 2.193206 1.847502 1.983263 1.977883 1.824400 1.816521 1.972388 1.931284 2.068186 1.980970 2.097598 2.266567 1.959144 2.110261 2.371724 2.175800 2.059790 2.007243 1.899768 2.230446 2.860105 2.885260 2.129918 2.444227 2.558400 2.815843 2.536146 2.386883 2.970100 2.592711 2.520885 2.506950 2.296258 1.967820 2.458753 2.101507 2.373283 2.446547 2.592891 2.317660 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 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 1.13233 0.85947 0.94390 0.91711 1.02516 1.06478 1.35314 0.25768 0.36778 0.53614 1.13239 0.85943 0.94907 0.91354 1.03775 1.20782 1.18073 0.35100 0.41471 0.39139 1.17432 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0.92479 0.90476 0.77653 0.06832 0.17438 0.18785 1.17441 0.81407 0.74750 0.55653 0.91719 0.87778 0.80004 0.12188 0.10099 0.22731 1.17436 0.81393 0.75124 0.56569 0.93550 0.90506 0.77962 0.25604 0.02206 0.22382 1.17435 0.81398 0.75058 0.55285 0.92086 0.92913 0.77031 0.05908 0.13113 0.25022 1.17435 0.81398 0.74990 0.56106 0.93737 0.91314 0.76988 0.18248 0.03407 0.24267 1.17435 0.81398 0.75027 0.55195 0.90772 0.93963 0.77389 0.08393 0.15587 0.23001 1.17440 0.81411 0.75285 0.54187 0.90741 0.92948 0.77322 0.01303 0.13723 0.23544 1.17440 0.81409 0.75306 0.54711 0.91381 0.92944 0.76432 0.04283 0.11177 0.22408 1.17440 0.81408 0.75298 0.54621 0.91103 0.93285 0.76386 0.03780 0.11344 0.22842 1.17440 0.81410 0.75312 0.54242 0.92710 0.91413 0.76686 0.15779 -0.01495 0.23834 0.50936 0.27980 0.51028 0.21894 0.51111 0.19966 0.51935 0.25006 0.51643 0.21089 0.51195 0.24084 0.51920 0.19300 0.51997 0.25227 0.51938 0.25195 0.51955 0.25204 0.47949 0.15470 0.51615 0.25112 0.51605 0.25194 0.51604 0.25338 0.51610 0.25276 0.48678 0.17864 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.457500 -0.437840 0.019162 0.122839 0.233050 0.258391 -0.246797 0.226385 -0.178329 0.161976 0.142484 0.194907 -0.453245 -0.400925 -0.325020 -0.337696 -0.427302 -0.352501 -0.378900 -0.381614 -0.279044 -0.274915 -0.275073 -0.273317 0.210836 0.270780 0.289228 0.230583 0.272685 0.247203 0.287797 0.227765 0.228671 0.228411 0.365815 0.232735 0.232007 0.230579 0.231145 0.334583 0.00000 3.83722964e-01 7.74377408e-01 -2.51342661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9753 1.9683 -0.6388 2.2877 -126.6980 -124.9810 -144.1522 -8.2611 8.6282 -1.3782 5.2458 6.9627 -12.2085 -8.2611 8.6282 -1.3782 105.8957 29.5131 7.0956 40.2180 34.5315 -21.1849 -8.7281 7.5528 -7.5813 2.4958 -7483.0648 -2880.4640 -379.3092 -206.2876 371.4008 -164.8697 -12.2962 -66.2450 27.6035 -1664.0508 -1392.8391 -630.6883 -31.8269 -25.4012 -41.2972 0 -997.0820261 4.678E-9 5.131E-5 3.9000922,5.1766091,-9.0767013,-6.1419434,6.4148802,-1.0246542 C01 [X(C22H16O2)] 0.383723 0.7743774 -0.2513427 @ 0.000026959 -0.000028450 0.000020160 0.000240384 -0.000003690 0.000135631 -0.000010214 -0.000007710 -0.000021998 -0.000049739 -0.000102292 -0.000015143 0.000022202 0.000188661 0.000057663 0.000055143 0.000001989 -0.000000434 -0.000038928 0.000021600 0.000039194 -0.000001931 -0.000016047 0.000005987 -0.000327750 -0.000033315 -0.000140106 -0.000035518 0.000010985 -0.000005027 0.000029799 -0.000048787 0.000006623 -0.000004642 0.000032183 -0.000002741 0.000002758 -0.000038027 -0.000015386 -0.000029240 -0.000012355 0.000002488 0.000038618 0.000069848 0.000059928 0.000069393 -0.000033697 -0.000010889 0.000014373 0.000036723 -0.000018839 0.000002757 -0.000001505 -0.000002141 -0.000014182 -0.000012005 0.000003461 -0.000027274 -0.000003762 -0.000009462 -0.000004461 -0.000002894 0.000011113 0.000014999 -0.000016004 -0.000002969 -0.000007175 -0.000018049 -0.000005413 0.000002451 0.000004123 -0.000002577 0.000010435 0.000006239 -0.000041840 0.000071414 -0.000025260 0.000021429 -0.000006191 -0.000000650 0.000009517 -0.000023824 0.000000925 -0.000020276 -0.000035735 -0.000010862 0.000013092 -0.000035670 0.000005748 -0.000006290 0.000016794 -0.000006379 -0.000003117 0.000008846 0.000001503 0.000000424 0.000011064 0.000001777 0.000005313 0.000012709 -0.000005176 -0.000001078 -0.000007243 0.000042547 0.000010586 0.000008647 0.000000224 -0.000008082 0.000007130 0.000000178 0.000009675 0.000001350 -0.000006494 -0.000003825 0.000001072 -0.000010747 -0.000003584 -0.000009581 0.000018905 -0.000071066 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,14,13,15,16,12,11,10,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:40OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s2s7;s6;s8;s10s11;s5;s6s13;s4;s9s15;s8;s10;s11;s12;s17;s19s21;s18;s20s23;s7;s9;s13;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000183112 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,14,13,15,16,12,11,10,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:40OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s2s7;s6;s8;s10s11;s5;s6s13;s4;s9s15;s8;s10;s11;s12;s17;s19s21;s18;s20s23;s7;s9;s13;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9356.inp" -scrdir="/scratch/" chk=000183112-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183112 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000387 0.000067 0.008898 0.002478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.685677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1871.2285917528 272 640 272 82 82 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 40 40 40 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 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,14,13,15,16,12,11,10,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:40OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s2s7;s6;s8;s10s11;s5;s6s13;s4;s9s15;s8;s10;s11;s12;s17;s19s21;s18;s20s23;s7;s9;s13;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.938509 0.000000 4.922502 5.765642 0.000000 3.757928 4.322165 1.444058 0.000000 2.448081 3.823553 2.475843 1.425047 0.000000 5.083823 6.562901 1.440923 2.478580 2.846138 0.000000 1.461406 2.459516 3.851951 2.528648 1.520595 4.366055 0.000000 6.270577 6.704803 1.475936 2.571333 3.837754 2.501882 5.067959 0.000000 2.469027 1.485722 4.384185 2.959184 2.543685 5.159583 1.537295 5.396277 0.000000 6.508224 7.988382 2.524711 3.819043 4.315574 1.477099 5.835780 2.896420 6.557067 0.000000 7.445722 8.069770 2.524517 3.851242 5.000135 2.901617 6.348653 1.438548 6.710640 2.509938 0.000000 7.540150 8.622561 2.911971 4.333747 5.187520 2.522850 6.667069 2.519845 7.192041 1.436272 1.473782 0.000000 2.781740 4.958599 2.852460 2.461331 1.408312 2.466634 2.550558 4.308425 3.760125 3.819152 5.186235 4.988469 0.000000 4.174818 6.199153 2.465618 2.828410 2.430048 1.423272 3.833291 3.790320 4.884180 2.528200 4.321663 3.829105 1.403791 0.000000 4.240108 3.724946 2.574607 1.481767 2.478835 3.834313 2.844266 3.112691 2.512802 5.027950 4.466586 5.256293 3.774674 4.279733 0.000000 3.792939 2.508412 3.815310 2.501499 2.874034 4.920021 2.510656 4.479211 1.510273 6.199396 5.819057 6.544402 4.252504 5.072581 1.368008 0.000000 6.683304 6.589947 2.536729 3.057643 4.401755 3.789598 5.324954 1.429960 5.472809 4.299873 2.459926 3.806293 5.171393 4.932494 3.037200 4.325074 0.000000 7.101015 8.929435 3.833838 4.986171 5.192032 2.533902 6.684341 4.323585 7.509304 1.427522 3.805358 2.460258 4.361433 2.963070 6.272818 7.346173 5.722174 0.000000 8.717495 9.068727 3.820263 5.024278 6.273209 4.319824 7.532929 2.465933 7.777217 3.811328 1.426529 2.527577 6.564804 5.734670 5.372023 6.712966 2.802323 4.970107 0.000000 8.863569 9.999017 4.330623 5.739017 6.559558 3.817451 8.051068 3.832262 8.551989 2.465622 2.534287 1.426452 6.251491 4.991622 6.612223 7.890092 4.992485 2.806281 2.973596 0.000000 8.070706 7.789120 3.829068 4.449272 5.804256 4.950259 6.692604 2.476036 6.744499 5.156356 2.851765 4.318576 6.542456 6.194439 4.274451 5.483660 1.402789 6.537413 2.435756 5.221265 0.000000 8.999188 8.955058 4.335495 5.274033 6.618244 5.169282 7.690330 2.859611 7.799160 4.962983 2.472033 3.818107 7.150328 6.539381 5.302547 6.578488 2.438681 6.224180 1.402622 4.375850 1.417982 0.000000 8.486544 10.253855 4.988490 6.236319 6.555116 3.823713 8.055370 5.186552 8.811799 2.471601 4.320088 2.849339 5.760103 4.364289 7.434382 8.556130 6.553139 1.402373 5.200539 2.437522 7.146494 6.564999 0.000000 9.285798 10.739167 5.190244 6.554783 7.147460 4.329879 8.663520 4.988775 9.277224 2.856442 3.821495 2.468960 6.581777 5.216278 7.579911 8.795039 6.246374 2.439887 4.364851 1.402077 6.579090 5.764405 1.418696 0.000000 2.114941 2.605800 4.158945 2.888666 2.141449 4.798673 1.120313 5.209514 2.140251 6.266458 6.557138 7.016498 3.141943 4.363249 3.090367 2.813049 5.235404 7.190645 7.644537 8.431665 6.547951 7.655937 8.562224 9.117400 0.000000 2.628701 2.038300 4.743391 3.432197 2.937095 5.347732 2.176160 5.829750 1.107814 6.671014 7.029992 7.363339 3.925141 4.989065 3.094489 2.165880 6.087549 7.503173 8.149920 8.652908 7.356385 8.295117 8.768507 9.284457 3.059419 0.000000 2.380659 5.046531 3.943831 3.442319 2.159132 3.462431 2.742203 5.394491 4.058757 4.709091 6.252638 5.967356 1.092775 2.183270 4.629066 4.868655 6.217757 5.020956 7.636279 7.169207 7.595009 8.227789 6.400919 7.362851 3.330002 4.136281 0.000000 4.771583 7.074304 3.461735 3.919518 3.408496 2.187153 4.696018 4.672409 5.805655 2.760229 4.967078 4.186637 2.149523 1.092821 5.362582 6.111323 5.887962 2.631769 6.360186 5.128022 7.085285 7.295163 3.970589 5.056292 5.239562 5.816081 2.493245 0.000000 5.332447 4.592103 2.808707 2.221881 3.463602 4.194219 3.932849 2.804695 3.491680 5.158048 4.072298 5.082045 4.659714 4.929808 1.092589 2.115585 2.441359 6.494408 4.744199 6.358633 3.475538 4.510009 7.523180 7.462452 4.093933 4.003698 5.592562 6.002867 0.000000 4.681579 2.746510 4.699760 3.495842 3.967872 5.878510 3.498007 5.147071 2.234892 7.077959 6.445011 7.282710 5.336978 6.121842 2.148400 1.096740 4.799367 8.260808 7.184417 8.579321 5.774744 6.900967 9.412892 9.552675 3.715148 2.701855 5.934227 7.160323 2.446993 0.000000 6.079470 5.753782 2.756718 2.758320 4.000932 4.117716 4.666847 2.183996 4.778186 4.926173 3.447135 4.679824 4.967425 5.024209 2.491578 3.636480 1.092530 6.330365 3.890689 5.953613 2.152138 3.420495 7.302511 7.142627 4.429313 5.530935 5.939717 6.049589 2.045727 4.104044 0.000000 6.634106 8.745238 4.192494 5.120615 5.020429 2.764662 6.434647 4.972614 7.377230 2.189746 4.693254 3.456673 3.958215 2.625878 6.494769 7.436344 6.351721 1.093040 5.941519 3.898890 7.303122 7.132508 2.147486 3.420071 6.985707 7.317797 4.412792 1.933642 6.884029 8.409919 6.818254 0.000000 9.628515 10.097588 4.706053 5.988440 7.181435 4.970819 8.501217 3.459835 8.773663 4.164731 2.186131 2.752726 7.340370 6.372652 6.402856 7.739648 3.894506 5.094168 1.093435 2.632277 3.417333 2.149763 5.023690 3.955541 8.653028 9.087452 8.389902 6.862280 5.782762 8.208624 4.981058 6.142711 0.000000 9.694773 10.601404 4.973998 6.365454 7.329853 4.702230 8.783331 4.188567 9.172266 3.459543 2.766895 2.187474 7.162326 5.963664 7.062941 8.364001 5.134216 3.899612 2.655056 1.093576 5.072085 3.994945 3.421165 2.150892 9.120675 9.301908 8.124352 6.178520 6.649053 8.954199 6.177747 4.991965 1.967059 0.000000 0.993156 2.456569 5.743799 4.475773 3.286226 6.020482 1.989069 7.028950 2.517683 7.456715 8.263557 8.441213 3.768058 5.160509 4.693216 3.976917 7.309959 8.079986 9.490284 9.779287 8.669303 9.678165 9.461691 10.239029 2.415087 2.665636 3.349737 5.760663 5.769444 4.700056 6.613556 7.618848 10.434464 10.580399 0.000000 8.549602 7.961940 4.704470 5.101228 6.425280 5.908511 7.126348 3.463767 7.078229 6.213878 3.945875 5.409860 7.286455 7.078660 4.696647 5.753643 2.168867 7.601537 3.429976 6.290719 1.095335 2.186008 8.229838 7.653106 6.856279 7.774933 8.303961 8.008037 3.851637 5.898173 2.475120 8.337323 4.320607 6.084483 9.058529 0.000000 10.064797 9.901148 5.430756 6.346027 7.699462 6.235988 8.735610 3.954852 8.791968 5.930199 3.460723 4.694274 8.243035 7.614298 6.284902 7.515854 3.433643 7.122241 2.170118 5.014647 2.186480 1.095309 7.320873 6.380047 8.663304 9.297674 9.318528 8.341355 5.425289 7.747612 4.326307 8.074687 2.472661 4.431107 10.722797 2.524869 0.000000 9.060763 11.010655 5.956979 7.134879 7.308357 4.699653 8.775118 6.253473 9.585518 3.459805 5.414973 3.944661 6.374368 5.001028 8.377719 9.442939 7.627881 2.168476 6.270316 3.432004 8.237050 7.641394 1.095341 2.185999 9.317413 9.480423 6.876550 4.400414 8.528150 10.323015 8.348487 2.467156 6.030514 4.325637 10.039214 9.318051 8.370381 0.000000 10.360222 11.802885 6.255263 7.624498 8.235903 5.424156 9.749997 5.960060 10.334986 3.951592 4.701169 3.458431 7.658854 6.286648 8.604751 9.823396 7.155493 3.433938 5.010336 2.169582 7.348657 6.390740 2.186451 1.095288 10.210835 10.314349 8.415714 6.065666 8.430829 10.546387 8.098754 4.322917 4.394885 2.474174 11.313264 8.398964 6.866427 2.523361 0.000000 3.428858 0.992944 5.849988 4.426532 4.069949 6.761159 2.740753 6.658764 2.026258 8.192689 8.072512 8.748075 5.276841 6.492011 3.741190 2.623143 6.359831 9.215696 8.984516 10.151262 7.494177 8.744234 10.542357 10.967094 2.471776 2.865161 5.429348 7.413830 4.525940 2.791397 5.423169 9.086565 10.045412 10.708794 2.994253 7.554640 9.650388 11.344436 12.037834 0.000000 C22H16O2 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 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,14,13,15,16,12,11,10,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:40OOC3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s2s7;s6;s8;s10s11;s5;s6s13;s4;s9s15;s8;s10;s11;s12;s17;s19s21;s18;s20s23;s7;s9;s13;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4222452 0.1649777 0.1228919 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= 15576 NPrTT= 80752 LenC2= 13530 LenP2D= 43369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.42D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -996.788754004845 -996.876343118704 -0.087589113859 -997.038065275732 -0.161722157029 -997.065992084991 -0.027926809259 -997.078243349981 -0.012251264990 -997.081902492165 -0.003659142184 -997.081933096291 -0.000030604126 -997.081966246348 -0.000033150057 -997.081963880812 0.000002365536 -997.081959096374 0.000004784439 -997.082032129376 -0.000073033002 -997.082048534402 -0.000016405026 -997.082047070195 0.000001464206 -997.082048745702 -0.000001675507 -997.082048761663 -0.000000015961 -997.082048762146 -0.000000000483 -997.082048762266 -0.000000000120 -997.082048762312 -0.000000000046 -997.082048762301 0.000000000011 -997.082048762 19 9.920484285857e+02 -6.062701048163e+03 2.202341979062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.12D+03 1.73D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.73D+02 1.81D+00. 120 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.06D+00 6.16D-02. 120 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.79D-04 1.16D-03. 94 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.12D-07 1.88D-05. 18 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.27D-11 3.62D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.11D-14 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 595 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.177 -14.053 302.897 10.011 1.499 115.276 756.952 -32.361 663.290 28.892 15.461 200.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6999S 2017-10-16T06:50:06.000+02:00 -18.77603 -18.76199 -9.96351 -9.96299 -9.92700 -9.92588 -9.92483 -9.92370 -9.92336 -9.92320 -9.92214 -9.91955 -9.91846 -9.91492 -9.91167 -9.91102 -9.91011 -9.90988 -9.90982 -9.90957 -9.90880 -9.90862 -9.90837 -9.90397 -0.94924 -0.92613 -0.81463 -0.78873 -0.77621 -0.75004 -0.72151 -0.70880 -0.69974 -0.67553 -0.66510 -0.65660 -0.64849 -0.58773 -0.58431 -0.57088 -0.55442 -0.54488 -0.53366 -0.51173 -0.49196 -0.48449 -0.47245 -0.45886 -0.44800 -0.43950 -0.43534 -0.42077 -0.41637 -0.40664 -0.39566 -0.39101 -0.38402 -0.38019 -0.37724 -0.37202 -0.36990 -0.36484 -0.35577 -0.33868 -0.33348 -0.32767 -0.32377 -0.32008 -0.31637 -0.29686 -0.29497 -0.28572 -0.28015 -0.27779 -0.26285 -0.25479 -0.24727 -0.23861 -0.22329 -0.20904 -0.20043 -0.19005 -0.08848 -0.07079 -0.06713 -0.04090 -0.01468 -0.00032 0.00849 0.04337 0.06336 0.07900 0.08441 0.08889 0.09055 0.09304 0.10729 0.11045 0.11602 0.12681 0.13000 0.13768 0.14005 0.14341 0.15078 0.15630 0.16384 0.16826 0.17646 0.18305 0.18973 0.19616 0.19834 0.20460 0.20941 0.21406 0.21984 0.22388 0.22859 0.23773 0.24374 0.24828 0.25290 0.25803 0.26696 0.27343 0.27799 0.28323 0.28654 0.29150 0.29651 0.30442 0.31339 0.31460 0.32038 0.32394 0.32813 0.33458 0.33865 0.34292 0.34782 0.35035 0.35312 0.35844 0.36026 0.36532 0.36645 0.37200 0.37604 0.37935 0.38320 0.38861 0.39269 0.39665 0.40263 0.40543 0.41283 0.41375 0.41663 0.42559 0.42732 0.43846 0.43966 0.44895 0.45535 0.46577 0.47914 0.48563 0.49249 0.49690 0.50834 0.51701 0.52189 0.52812 0.53417 0.55281 0.55695 0.55992 0.57230 0.57548 0.58361 0.60090 0.60489 0.61448 0.61849 0.62308 0.63276 0.64358 0.65705 0.66105 0.66758 0.67320 0.68907 0.69555 0.70426 0.73304 0.74951 0.76833 0.78104 0.79905 0.80576 0.83071 0.83353 0.84329 0.85723 0.87663 0.89409 0.92995 0.93219 0.94061 0.94674 0.95453 0.96361 0.96734 0.98222 0.99020 0.99300 0.99568 1.00548 1.01480 1.02263 1.05470 1.06490 1.10012 1.11825 1.12642 1.14172 1.15268 1.16036 1.18737 1.19425 1.21390 1.22997 1.23923 1.25118 1.27635 1.27890 1.29589 1.32326 1.33375 1.37452 1.39478 1.44199 1.44276 1.48561 1.51781 1.66419 1.77305 22.25487 22.44455 22.45563 22.49447 22.54340 22.56197 22.56834 22.58619 22.60615 22.62869 22.64138 22.66063 22.67420 22.69282 22.72453 22.73956 22.74852 22.75886 22.77400 22.79121 22.80450 22.81919 41.46752 41.54532 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.457528 -0.437859 0.019123 0.122841 0.232922 0.258411 -0.246587 0.226254 -0.178339 0.161944 0.142685 0.194833 -0.453320 -0.400820 -0.325044 -0.337734 -0.427327 -0.352531 -0.378926 -0.381574 -0.278996 -0.274910 -0.275068 -0.273305 0.210786 0.270773 0.289290 0.230563 0.272705 0.247228 0.287800 0.227745 0.228688 0.228427 0.365818 0.232720 0.232013 0.230571 0.231145 0.334586 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.091710 -0.103273 0.019123 0.122841 0.232922 0.258411 -0.035801 0.226254 0.092435 0.161944 0.142685 0.194833 -0.164030 -0.170257 -0.052340 -0.090505 -0.139527 -0.124787 -0.150238 -0.153147 -0.046276 -0.042897 -0.044498 -0.042160 0.00000 4.22172254e-01 7.56121198e-01 -2.45315542e-01 3.88177079e+02 -1.40528863e+01 3.02897285e+02 1.00112999e+01 1.49884434e+00 1.15276423e+02 -0.0008 -0.0007 0.0006 4.7795 7.9817 8.9099 42.2799 53.7562 81.9171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2755 53.7500 81.9162 88.5530 102.1284 139.8862 175.0389 197.4823 216.8897 256.1822 261.2865 274.5873 285.4878 313.1653 339.5820 359.6698 388.5658 399.9105 417.6930 437.6300 447.8389 462.7380 476.6603 485.3183 488.6455 533.3981 540.5220 567.4251 577.5741 585.0687 617.0902 620.8122 636.8147 657.9200 707.3012 728.5415 746.1529 752.6330 760.1979 767.6486 789.3486 792.1861 805.7967 840.5217 858.4804 872.3997 877.5197 889.6519 914.4285 952.2511 957.1134 977.8805 981.4247 989.3492 992.9411 1000.7569 1012.3512 1031.7013 1038.8822 1053.6664 1066.8497 1093.7649 1101.2353 1114.0913 1144.5783 1164.8889 1177.6492 1186.7711 1190.6878 1197.7515 1217.0269 1240.7318 1253.5554 1260.4763 1271.9524 1277.0735 1305.2906 1317.6168 1333.9656 1350.0421 1356.8848 1367.9084 1376.5718 1385.2378 1394.2864 1413.7975 1429.9053 1443.4390 1450.0387 1483.8214 1495.0637 1554.2064 1571.6899 1585.7543 1588.9118 1611.1977 1615.4769 1623.6368 2859.4381 3008.5659 3129.2260 3129.8217 3130.8899 3142.8635 3147.1979 3154.0743 3159.8088 3164.3404 3169.1266 3172.4296 3176.4048 3181.8768 3531.2972 3533.2744 5.7011 4.5439 5.1442 4.7433 4.6111 4.3581 4.4909 4.8374 5.6771 4.7357 5.1720 4.1315 4.9777 5.0753 4.2667 1.2160 4.4641 4.8230 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