Gaussian 09 GINC-KIMIK2031 CBGUSER 000231521 EM64L-G09RevD.01 21-Dec-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 220.1812999999999 0 1 AuxInfo=1/0/N:14,18,7,5,6,3,16,12,10,13,11,17,15,4,2,8,9,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36O1C3CC3CCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s4;s9s10;s8;s9;s11;s13;s12s15;s1s15;s17;s3;s3;s5;s5;s6;s6;s7;s7;s10;s12;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7414.inp" -scrdir="/scratch/" chk=000231521.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 000231521 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 18 18 18 17 3 4 8 5 19 20 6 10 7 21 22 7 23 24 25 26 9 12 11 13 11 27 14 16 28 15 29 30 31 32 16 17 33 18 34 35 36 1.2158 1.5064 1.3826 1.4393 1.5342 1.1099 1.1115 1.5056 1.4287 1.5313 1.1076 1.1055 1.5331 1.1092 1.1119 1.1076 1.1055 1.4219 1.4338 1.4414 1.4258 1.3742 1.089 1.4945 1.3713 1.09 1.3815 1.0965 1.1003 1.1003 1.0981 1.4247 1.4926 1.0894 1.5028 1.0973 1.0973 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 19 2 2 6 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 2 2 9 8 8 11 4 4 11 9 9 10 8 8 16 9 9 15 11 11 11 30 30 31 13 13 16 12 12 15 1 1 15 17 17 17 34 34 35 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 8 8 5 19 20 19 20 20 6 10 10 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 12 12 11 13 13 11 27 27 10 14 14 16 28 28 15 29 29 30 31 32 31 32 32 16 17 17 15 33 33 15 18 18 34 35 36 35 36 36 121.3399 119.1783 119.4653 113.2756 110.2593 108.3478 108.9719 109.5834 106.1557 122.865 120.3667 116.7558 110.4694 109.8179 109.9525 109.8902 110.4402 106.1822 113.2759 110.1077 108.24 109.4769 109.7331 105.7248 110.2587 109.8971 110.5106 109.8497 110.0629 106.1834 119.9511 121.8213 118.2276 119.2711 119.0726 121.6563 121.4816 118.2541 120.2644 119.4621 120.2438 120.2941 121.5362 118.6836 119.7801 121.55 119.5481 118.9019 111.4432 111.4655 112.6556 107.4358 106.7638 106.7615 119.2982 118.2665 122.4353 120.3153 120.1492 119.5355 121.0206 120.7089 118.2704 111.8557 111.8599 110.6036 107.9713 107.1537 107.1589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 3 3 8 8 3 3 4 4 2 2 2 19 19 19 20 20 20 2 2 2 10 10 10 2 2 6 6 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 12 12 2 2 9 9 8 8 13 13 8 8 11 11 4 4 27 27 9 9 9 10 10 10 8 8 28 28 9 9 29 29 13 13 17 17 13 13 16 16 1 1 1 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 5 19 20 5 19 20 6 10 6 10 9 12 9 12 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 11 27 11 27 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 11 13 11 13 16 28 16 28 10 14 10 14 15 29 15 29 9 14 9 14 30 31 32 30 31 32 15 33 15 33 16 17 16 17 12 33 12 33 1 18 1 18 34 35 36 34 35 36 18.0645 140.4777 -103.7437 -163.4269 -41.0137 74.7649 -2.2571 179.0732 179.2385 0.5688 -178.8821 1.0516 -0.3452 179.5885 -47.2284 74.1394 -169.3745 -170.3543 -48.9866 67.4995 73.8859 -164.7464 -48.2602 16.1332 139.0905 -105.7888 -165.1522 -42.1949 72.9259 -0.4142 179.6165 -179.1629 0.8678 61.2862 -59.9461 -176.8097 -60.0386 178.729 61.8654 -176.8547 61.913 -54.9506 -45.0301 76.2305 -167.1986 -168.3352 -47.0746 69.4963 76.0536 -162.6858 -46.1149 -0.0414 179.8785 -179.9775 -0.0576 -179.8461 0.2963 0.0887 -179.7689 0.2018 -179.8466 -179.7159 0.2357 -0.0303 179.999 179.8876 -0.0831 0.0188 -179.9328 179.9875 0.0359 -60.3131 59.7103 179.7051 119.6382 -120.3385 -0.3437 -0.0312 179.9872 179.8249 -0.1568 0.0891 -179.9413 -179.9401 0.0296 -0.0583 179.9234 179.9734 -0.0449 -0.1054 179.8859 179.8632 -0.1455 -119.2905 119.4373 0.0687 60.7181 -60.5541 -179.9226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9404 LenP2D= 30846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.79D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00622 0.00728 0.00838 0.00863 0.01083 0.01241 0.01502 0.01542 0.01650 0.01658 0.01685 0.01727 0.01912 0.01969 0.02022 0.02043 0.02111 0.02121 0.02224 0.02738 0.02990 0.03428 0.04043 0.04314 0.04919 0.05314 0.05745 0.06054 0.07133 0.07220 0.07228 0.07255 0.07454 0.07809 0.08028 0.09174 0.09520 0.09616 0.11420 0.12167 0.14791 0.15986 0.16000 0.16000 0.16000 0.16035 0.16044 0.16067 0.16321 0.17002 0.18525 0.19432 0.22357 0.23115 0.23605 0.24214 0.24411 0.24847 0.24952 0.25005 0.25050 0.25554 0.26563 0.28087 0.28304 0.28922 0.30863 0.31217 0.32170 0.32394 0.32427 0.32463 0.32638 0.32760 0.32858 0.32917 0.33085 0.33091 0.33444 0.33646 0.33687 0.33826 0.33983 0.34002 0.34119 0.34176 0.34894 0.34924 0.35153 0.36877 0.38826 0.39007 0.40026 0.41031 0.42015 0.43234 0.45473 0.47264 0.49233 0.50177 0.82501 RFO step: Lambda=-3.67331530D-07. 1 2 0.00121282 0.00000092 0.00000180 0.00000170 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 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 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 2.39685 2.88848 2.65699 2.73256 2.91985 2.09273 2.09920 2.88375 2.71197 2.91399 2.09504 2.09050 2.91386 2.09284 2.09934 2.09472 2.09030 2.74670 2.71567 2.73556 2.69430 2.63449 2.07488 2.86696 2.63487 2.06738 2.65609 2.06900 2.09069 2.09069 2.08390 2.70957 2.83611 2.06930 2.88449 2.09026 2.09033 2.07948 2.11517 2.09396 2.07401 1.98334 1.91552 1.90369 1.90216 1.90587 1.84840 2.13314 2.09401 2.05604 1.93385 1.91365 1.91144 1.90100 1.93577 1.86685 1.97379 1.90504 1.90009 1.92938 1.90362 1.84742 1.91143 1.90909 1.93396 1.91760 1.92072 1.87066 2.10203 2.12549 2.05565 2.08620 2.07858 2.11840 2.14864 2.05815 2.07640 2.06109 2.11508 2.10699 2.12638 2.08160 2.07519 2.13084 2.10586 2.04648 1.95086 1.94929 1.93406 1.86497 1.88061 1.88047 2.07155 2.07225 2.13938 2.10330 2.08466 2.09522 2.11121 2.09858 2.07339 1.93883 1.93935 1.90189 1.87411 1.90474 1.90433 0.23141 2.36610 -1.89931 -2.92024 -0.78556 1.23222 0.01539 -3.12505 -3.11625 0.02649 3.12316 -0.02464 -0.02826 3.10713 -0.78343 1.31546 -2.92435 -2.92547 -0.82659 1.21679 1.34609 -2.83821 -0.79483 0.29893 2.45439 -1.81991 -2.84378 -0.68833 1.32056 -0.00560 3.13732 3.13709 -0.00318 1.09560 -1.00688 -3.06548 -1.01081 -3.11329 1.11130 -3.06086 1.11985 -0.93875 -0.83898 1.25831 -2.96903 -2.98096 -0.88368 1.17217 1.27788 -2.90802 -0.85218 0.00913 -3.13589 -3.12650 0.01166 3.13960 -0.00914 -0.00804 3.12640 0.01164 -3.13868 -3.12644 0.00642 -0.00652 3.13666 3.13158 -0.00843 -0.01379 3.13649 3.12647 -0.00643 -1.04305 1.04545 -3.14101 2.08959 -2.10511 -0.00838 -0.00113 3.13973 -3.13559 0.00527 -0.00271 3.14027 3.13734 -0.00286 0.00662 -3.13423 -3.13641 0.00591 0.00284 -3.13982 -3.13731 0.00322 -2.10114 2.09677 -0.00210 1.04151 -1.04377 3.14055 -0.00012 0.00004 0.00006 0.00002 0.00003 -0.00002 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00004 0.00004 0.00003 0.00007 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00023 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00004 0.00000 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00006 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00010 -0.00009 -0.00003 -0.00009 0.00002 0.00005 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00002 0.00004 0.00004 -0.00005 -0.00003 -0.00003 -0.00026 0.00003 0.00000 0.00012 -0.00002 -0.00007 0.00003 0.00004 0.00009 -0.00005 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00007 0.00007 0.00006 0.00010 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00004 0.00003 0.00006 0.00003 0.00046 0.00002 0.00008 0.00003 0.00002 0.00008 -0.00021 0.00026 -0.00005 -0.00018 0.00032 -0.00007 -0.00001 -0.00009 0.00003 0.00018 0.00003 -0.00021 -0.00009 -0.00001 0.00000 0.00013 -0.00008 0.00006 0.00028 0.00000 -0.00021 -0.00017 0.00016 -0.00008 0.00018 -0.00009 0.00003 0.00004 -0.00012 -0.00004 -0.00001 0.00000 0.00001 0.00008 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0.00006 -0.00004 0.00002 -0.00002 -0.00003 -0.00008 -0.00009 -0.00114 0.00077 -0.00107 0.00083 0.00104 0.00105 0.00104 -0.00085 -0.00084 -0.00084 0.00001 0.00005 0.00007 -0.00006 0.00010 -0.00001 0.00001 0.00010 -0.00003 0.00006 -0.00004 0.00000 0.00007 -0.00004 0.00000 -0.00006 0.00001 -0.00001 -0.00008 0.00003 0.00005 0.00007 0.00005 0.00009 0.00011 0.00002 0.00000 -0.00005 -0.00002 0.00000 0.00001 -0.00005 0.00032 -0.00001 0.00005 -0.00001 0.00000 -0.00004 0.00005 0.00001 -0.00006 0.00013 0.00002 -0.00014 -0.00004 0.00003 0.00000 -0.00008 -0.00003 0.00012 0.00019 -0.00015 -0.00010 -0.00012 0.00008 0.00010 -0.00011 0.00006 0.00002 0.00020 -0.00024 0.00008 -0.00013 0.00006 -0.00002 -0.00008 0.00003 0.00015 0.00008 -0.00011 0.00004 0.00005 -0.00003 -0.00002 0.00014 -0.00014 0.00000 -0.00016 0.00013 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00006 0.00011 -0.00015 -0.00002 0.00008 0.00005 0.00003 -0.00012 0.00009 -0.00003 0.00005 -0.00001 0.00000 0.00012 -0.00013 -0.00025 -0.00031 0.00008 0.00012 0.00020 0.00018 -0.00061 -0.00056 -0.00063 -0.00070 -0.00065 -0.00072 -0.00047 -0.00043 -0.00038 -0.00034 0.00013 0.00063 0.00004 0.00055 0.00085 0.00072 0.00069 0.00077 0.00064 0.00061 0.00078 0.00064 0.00062 0.00121 0.00144 0.00157 0.00117 0.00139 0.00153 0.00033 0.00012 0.00037 0.00017 -0.00016 -0.00002 -0.00023 -0.00001 0.00013 -0.00008 -0.00011 0.00004 -0.00017 -0.00083 -0.00089 -0.00074 -0.00098 -0.00103 -0.00089 -0.00105 -0.00110 -0.00095 0.00027 0.00037 -0.00021 -0.00012 -0.00034 -0.00039 0.00015 0.00010 -0.00029 -0.00012 -0.00039 -0.00022 0.00007 -0.00006 0.00016 0.00004 -0.00001 -0.00017 0.00020 0.00004 -0.00008 -0.00007 -0.00003 0.00009 0.00010 0.00013 -0.00013 0.00007 -0.00008 0.00011 -0.00004 -0.00011 0.00008 0.00001 0.00007 -0.00013 0.00014 -0.00006 0.00016 0.00024 0.00009 0.00016 -0.00037 -0.00014 -0.00023 -0.00044 -0.00021 -0.00030 -0.00025 0.00008 0.00007 0.00007 0.00008 -0.00008 0.00004 0.00014 0.00006 0.00000 -0.00002 0.00003 0.00010 -0.00002 0.00000 -0.00004 0.00004 -0.00008 -0.00002 0.00009 0.00015 0.00005 0.00008 0.00008 0.00012 0.00002 -0.00006 -0.00005 0.00002 0.00003 0.00007 -0.00001 0.00077 0.00001 0.00013 0.00002 0.00002 0.00003 -0.00015 0.00027 -0.00012 -0.00004 0.00033 -0.00021 -0.00005 -0.00006 0.00003 0.00011 0.00000 -0.00010 0.00010 -0.00016 -0.00011 0.00000 0.00000 0.00016 0.00018 0.00006 -0.00019 0.00003 -0.00008 0.00000 0.00006 -0.00003 0.00001 -0.00004 -0.00010 0.00011 0.00007 -0.00011 0.00004 0.00012 -0.00003 -0.00009 0.00015 -0.00022 0.00006 -0.00022 0.00014 0.00008 0.00001 -0.00005 0.00004 -0.00002 -0.00020 0.00023 -0.00004 0.00019 -0.00022 -0.00002 0.00006 0.00004 0.00007 -0.00025 0.00018 -0.00007 0.00012 -0.00005 -0.00002 0.00044 -0.00042 -0.00029 -0.00041 0.00021 0.00019 0.00015 0.00017 0.00129 0.00144 0.00155 0.00109 0.00124 0.00135 -0.00100 -0.00067 -0.00080 -0.00047 0.00032 0.00071 0.00012 0.00051 -0.00070 -0.00073 -0.00069 -0.00106 -0.00109 -0.00105 -0.00104 -0.00108 -0.00104 0.00000 0.00020 0.00013 -0.00033 -0.00013 -0.00020 0.00038 0.00018 0.00070 0.00050 -0.00032 -0.00028 -0.00040 -0.00019 -0.00015 -0.00027 -0.00038 -0.00035 -0.00047 0.00067 0.00065 0.00069 0.00045 0.00043 0.00047 0.00048 0.00046 0.00050 0.00034 0.00041 -0.00004 0.00004 -0.00041 -0.00049 -0.00003 -0.00011 -0.00043 -0.00035 -0.00051 -0.00043 0.00000 -0.00008 0.00007 0.00000 0.00008 0.00001 0.00029 0.00021 -0.00016 -0.00008 -0.00005 -0.00008 0.00000 0.00003 -0.00002 0.00019 0.00006 0.00027 -0.00004 -0.00005 0.00003 0.00003 0.00005 -0.00016 0.00006 -0.00015 -0.00097 0.00100 -0.00098 0.00099 0.00068 0.00091 0.00082 -0.00128 -0.00105 -0.00114 2.39660 2.88856 2.65706 2.73263 2.91993 2.09265 2.09924 2.88389 2.71203 2.91399 2.09502 2.09053 2.91396 2.09282 2.09935 2.09468 2.09034 2.74662 2.71565 2.73565 2.69445 2.63454 2.07497 2.86703 2.63499 2.06740 2.65602 2.06895 2.09071 2.09072 2.08397 2.70955 2.83688 2.06931 2.88462 2.09028 2.09035 2.07952 2.11502 2.09423 2.07390 1.98330 1.91585 1.90348 1.90211 1.90581 1.84843 2.13325 2.09400 2.05593 1.93395 1.91349 1.91133 1.90101 1.93577 1.86701 1.97396 1.90510 1.89990 1.92941 1.90354 1.84743 1.91149 1.90906 1.93396 1.91756 1.92062 1.87077 2.10210 2.12538 2.05570 2.08632 2.07855 2.11831 2.14879 2.05793 2.07646 2.06087 2.11522 2.10706 2.12639 2.08155 2.07523 2.13081 2.10566 2.04671 1.95082 1.94948 1.93384 1.86495 1.88067 1.88051 2.07163 2.07200 2.13956 2.10323 2.08478 2.09517 2.11119 2.09902 2.07298 1.93853 1.93894 1.90210 1.87429 1.90489 1.90450 0.23270 2.36754 -1.89776 -2.91915 -0.78432 1.23357 0.01439 -3.12572 -3.11706 0.02602 3.12348 -0.02393 -0.02814 3.10764 -0.78412 1.31473 -2.92504 -2.92653 -0.82768 1.21573 1.34505 -2.83928 -0.79587 0.29893 2.45459 -1.81978 -2.84412 -0.68846 1.32035 -0.00522 3.13749 3.13779 -0.00268 1.09528 -1.00717 -3.06588 -1.01099 -3.11344 1.11103 -3.06124 1.11950 -0.93922 -0.83831 1.25896 -2.96834 -2.98051 -0.88325 1.17264 1.27836 -2.90756 -0.85167 0.00947 -3.13548 -3.12654 0.01170 3.13919 -0.00964 -0.00807 3.12629 0.01121 -3.13903 -3.12695 0.00599 -0.00652 3.13658 3.13165 -0.00843 -0.01370 3.13650 3.12676 -0.00623 -1.04320 1.04537 -3.14106 2.08951 -2.10510 -0.00835 -0.00115 3.13992 -3.13553 0.00554 -0.00275 3.14022 3.13738 -0.00284 0.00668 -3.13439 -3.13635 0.00577 0.00187 -3.13882 -3.13829 0.00421 -2.10047 2.09768 -0.00128 1.04022 -1.04482 3.13941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000029 0.005935 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.370331e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 18 18 18 17 3 4 8 5 19 20 6 10 7 21 22 7 23 24 25 26 9 12 11 13 11 27 14 16 28 15 29 30 31 32 16 17 33 18 34 35 36 1.2684 1.5285 1.406 1.446 1.5451 1.1074 1.1109 1.526 1.4351 1.542 1.1086 1.1062 1.5419 1.1075 1.1109 1.1085 1.1061 1.4535 1.4371 1.4476 1.4258 1.3941 1.098 1.5171 1.3943 1.094 1.4055 1.0949 1.1063 1.1063 1.1028 1.4338 1.5008 1.095 1.5264 1.1061 1.1062 1.1004 -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 = 0.0001|-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 = 0.0002|-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 3 3 4 2 2 2 5 5 19 2 2 6 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 2 2 9 8 8 11 4 4 11 9 9 10 8 8 16 9 9 15 11 11 11 30 30 31 13 13 16 12 12 15 1 1 15 17 17 17 34 34 35 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 8 8 5 19 20 19 20 20 6 10 10 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 12 12 11 13 13 11 27 27 10 14 14 16 28 28 15 29 29 30 31 32 31 32 32 16 17 17 15 33 33 15 18 18 34 35 36 35 36 36 121.1902 119.9752 118.8321 113.637 109.7512 109.0734 108.986 109.1981 105.9054 122.2201 119.9777 117.8022 110.8012 109.644 109.5172 108.9195 110.9114 106.9625 113.0897 109.1509 108.8673 110.5456 109.0694 105.8496 109.5169 109.3827 110.8077 109.8705 110.0494 107.1811 120.4372 121.7817 117.7802 119.5303 119.094 121.3754 123.1078 117.9234 118.9687 118.0918 121.1849 120.7214 121.8325 119.2669 118.8994 122.0881 120.6571 117.2548 111.7758 111.6864 110.8133 106.8551 107.7512 107.7428 118.6913 118.731 122.5776 120.5104 119.4422 120.0474 120.9633 120.2399 118.7968 111.0865 111.1168 108.9702 107.3785 109.1337 109.1101 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 8 8 8 3 3 8 8 3 3 4 4 2 2 2 19 19 19 20 20 20 2 2 2 10 10 10 2 2 6 6 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 12 12 2 2 9 9 8 8 13 13 8 8 11 11 4 4 27 27 9 9 9 10 10 10 8 8 28 28 9 9 29 29 13 13 17 17 13 13 16 16 1 1 1 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 5 19 20 5 19 20 6 10 6 10 9 12 9 12 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 11 27 11 27 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 11 13 11 13 16 28 16 28 10 14 10 14 15 29 15 29 9 14 9 14 30 31 32 30 31 32 15 33 15 33 16 17 16 17 12 33 12 33 1 18 1 18 34 35 36 34 35 13.2591 135.5674 -108.8225 -167.3175 -45.0091 70.601 0.8818 -179.0523 -178.5481 1.5178 178.9441 -1.4115 -1.6189 178.0255 -44.887 75.3703 -167.5531 -167.6173 -47.36 69.7167 77.1254 -162.6173 -45.5406 17.1277 140.6263 -104.2732 -162.9368 -39.4382 75.6623 -0.3208 179.755 179.7422 -0.182 62.7731 -57.6901 -175.6391 -57.915 -178.3781 63.6728 -175.3743 64.1626 -53.7865 -48.0699 72.0957 -170.113 -170.7966 -50.631 67.1603 73.2169 -166.6175 -48.8261 0.523 -179.6735 -179.1353 0.6682 179.8859 -0.5239 -0.4607 179.1295 0.667 -179.8332 -179.1318 0.368 -0.3734 179.7174 179.4263 -0.4828 -0.7899 179.7078 179.1335 -0.3687 -59.7621 59.8996 -179.9666 119.7246 -120.6137 -0.4799 -0.0646 179.8935 -179.6563 0.3018 -0.1555 179.924 179.7566 -0.1639 0.3795 -179.5784 -179.7032 0.3389 0.1627 -179.8983 -179.7546 0.1844 -120.3866 120.1359 -0.1202 59.6739 -59.8036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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9.128922 2.428010 3.081231 0.000000 9.802140 3.505413 2.180199 3.961305 1.106246 3.490898 2.195293 4.738922 6.009426 5.395506 6.280374 5.076948 7.218284 7.761683 7.431192 6.453636 8.891231 9.441823 2.569496 2.419466 1.780026 0.000000 9.026402 3.376038 3.951286 2.159651 3.485027 1.107481 2.191515 4.552160 4.825739 2.683572 4.044836 5.828882 6.224296 5.042763 7.191328 7.003562 8.616153 9.748312 4.926843 4.387362 3.780066 4.350855 0.000000 9.064045 3.174801 3.567915 2.158544 2.861865 1.110924 2.175101 4.426492 4.854276 2.929467 4.229482 5.630073 6.256713 5.331933 7.138348 6.851689 8.584797 9.655022 4.267086 4.378275 2.623049 3.827330 1.769944 0.000000 9.389154 3.137077 2.758602 2.914399 2.177404 2.183630 1.108480 4.447487 5.337707 4.130233 5.202918 5.259061 6.663842 6.530208 7.215403 6.581955 8.688100 9.513559 3.810132 2.711347 3.087987 2.555629 2.472802 3.086242 0.000000 10.472638 3.981076 3.507479 3.503259 2.193898 2.184174 1.106141 5.423508 6.272692 4.700266 5.959198 6.310213 7.670473 7.228085 8.300499 7.679511 9.799537 10.661467 4.338009 3.877639 2.543920 2.510466 2.579534 2.441889 1.782318 0.000000 7.287890 3.437991 4.733072 2.177362 4.912838 2.688008 4.173270 3.918369 3.436013 1.097980 2.152172 5.354564 4.650467 2.722721 5.896938 6.177508 7.151509 8.491920 5.470749 5.309972 4.981760 5.976467 2.466649 2.907410 4.477501 4.822467 0.000000 5.828093 2.747299 2.583067 4.142143 4.086492 5.221025 5.062745 2.190714 3.469560 4.908956 4.690132 1.094011 3.910575 6.036893 3.440525 2.148333 4.720078 5.022041 2.146702 2.521857 4.496203 4.469310 6.049908 5.770989 5.057623 6.076733 5.987888 0.000000 2.453699 4.706739 6.047604 4.951787 7.264705 6.442796 7.400045 3.483238 2.196237 4.135060 2.753479 3.911050 1.094868 2.616746 2.140966 3.422489 2.650619 4.169030 6.169411 6.333032 7.424993 8.180510 6.732771 6.838402 7.454585 8.424957 4.851869 5.004719 0.000000 4.625766 4.945672 6.452325 4.530550 7.333861 5.749021 6.964951 4.279304 2.911137 3.268211 2.184265 5.279820 2.966590 1.106344 4.295021 5.295005 4.973372 6.472601 6.936719 6.748444 7.547820 8.339467 5.647848 6.170555 6.961983 7.865191 3.491140 6.294453 2.414561 0.000000 4.636489 4.937485 6.437899 4.530766 7.241620 5.754488 7.072599 4.276885 2.910658 3.272287 2.183150 5.284574 2.971926 1.106343 4.303925 5.304435 4.983879 6.483786 6.730036 6.989443 7.195730 8.304309 5.862592 5.877435 7.336918 7.921793 3.502173 6.301601 2.420617 1.777018 0.000000 6.076736 4.902554 6.403365 4.061394 6.945970 4.976198 6.404923 4.675930 3.495296 2.626537 2.169486 5.942319 4.061933 1.102754 5.467304 6.269276 6.341089 7.838103 6.958303 6.906078 6.990205 8.020916 4.772527 5.157097 6.601394 7.141072 2.348933 6.857495 3.709002 1.784375 1.784280 0.000000 4.067806 4.672686 4.972165 5.897233 6.492722 7.237151 7.353893 3.459414 3.946746 6.169003 5.394251 2.155036 3.437327 6.320121 2.197117 1.095026 2.808170 2.642710 4.519461 4.882198 6.807269 6.929465 7.950212 7.759050 7.297501 8.411279 7.251571 2.461283 4.325540 6.315509 6.328141 7.351215 0.000000 3.159046 6.685928 7.196390 7.741975 8.674773 9.182543 9.519619 5.329472 5.285507 7.689729 6.625749 4.302058 4.224129 7.116296 2.903861 2.976091 2.183643 1.106117 6.673852 7.245009 8.828407 9.189657 9.859862 9.577882 9.548915 10.574303 8.695365 4.787003 4.642801 7.013969 6.795711 8.209771 2.427238 0.000000 3.158060 6.693433 7.211743 7.740796 8.752653 9.176855 9.438359 5.335288 5.288314 7.686034 6.625379 4.305242 4.226201 7.114480 2.905263 2.975891 2.184054 1.106156 6.886909 7.015376 9.118699 9.222620 9.730080 9.758369 9.262019 10.529811 8.687580 4.786894 4.643855 6.783051 7.023624 8.206508 2.420337 1.782688 0.000000 2.523502 7.752424 8.454023 8.661034 9.960098 10.159849 10.621064 6.321878 5.953920 8.377284 7.156627 5.485789 4.652255 7.334958 3.513810 4.092811 2.152412 1.100414 8.091963 8.424681 10.189045 10.535614 10.693242 10.624687 10.552046 11.707784 9.302361 6.122276 4.719271 6.991013 7.002276 8.428052 3.734015 1.797869 1.797637 0.000000 0.8748123 0.2392057 0.1899080 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= 209 209 210 210 210 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9373 LenP2D= 30643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.94D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -732.515646353936 -732.641219468416 -0.125573114480 -732.778603097115 -0.137383628699 -730.070519895734 2.708083201381 -732.544439200849 -2.473919305115 -732.846851118471 -0.302411917622 -732.865527558634 -0.018676440163 -732.866954023157 -0.001426464522 -732.867145375750 -0.000191352594 -732.867151713612 -0.000006337861 -732.867153437463 -0.000001723851 -732.867158665589 -0.000005228126 -732.867159107059 -0.000000441470 -732.867158988667 0.000000118392 -732.867159160620 -0.000000171953 -732.867159166054 -0.000000005434 -732.867159166408 -0.000000000354 -732.867159166415 -0.000000000006 -732.867159166434 -0.000000000020 -732.867159166 19 7.298542946969e+02 -4.185458297636e+03 1.481845094267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33027146e+00 -8.02556659e-01 -9.34029610e-03 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034584949 0.068383919 0.000796599 -0.008950314 -0.009802610 -0.000026794 0.001043128 -0.010459897 0.000946428 0.005553694 0.013338058 0.000290502 0.002843040 -0.005334950 0.001044680 0.009961802 0.002194660 -0.000068346 0.007575363 0.000158322 -0.001217656 0.006099364 -0.011149488 -0.000162962 -0.007117124 0.010777806 0.000015857 0.006982957 -0.007122091 -0.000038454 -0.009782149 0.003812359 0.000407376 0.017357336 -0.002343058 -0.000101441 0.010930392 0.017530594 0.000230301 -0.005243815 0.010039658 -0.000022543 -0.006957706 -0.008443433 -0.000108147 -0.013749431 -0.003158663 -0.000153726 0.028085485 -0.052388704 -0.000594024 -0.013678411 -0.010217861 -0.000143916 0.001655635 0.000953814 -0.001497368 0.000667652 -0.001613005 0.000654685 -0.000155692 0.001721397 0.000576965 -0.000124755 -0.001006456 -0.000562406 -0.001350610 0.000413799 0.001195954 0.000922662 -0.000499178 -0.000562224 -0.001629467 -0.000819385 -0.000493439 0.000908599 0.000379809 0.000418530 0.002153755 0.004823943 -0.000095898 -0.000292002 -0.002598683 -0.000701638 -0.001420620 -0.002533920 -0.000017049 -0.003793378 0.000907813 -0.002331163 -0.003755703 0.000760506 0.002336858 0.004134732 0.000720512 -0.000006145 -0.001287545 -0.003420894 0.000015113 0.003308574 -0.003791695 0.003751904 0.003320319 -0.003718415 -0.003819215 0.000369179 0.003505417 0.000042802 0.068383919 0.010691204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.876165288020 -732.876189847134 -0.000024559114 -732.876189855179 -0.000000008045 -732.876189931797 -0.000000076618 -732.876190013359 -0.000000081562 -732.876190017656 -0.000000004297 -732.876190018141 -0.000000000485 -732.876190018148 -0.000000000007 -732.876190018121 0.000000000027 -732.876190018 9 7.290390934603e+02 -4.158162799440e+03 1.468676102832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.744606 -9.983505 -9.919233 -9.917266 -9.916275 -9.914875 -9.914708 -9.912819 -9.912646 -9.908615 -9.907930 -9.901839 -9.901442 -9.900951 -9.897101 -9.896595 -9.895024 -9.892034 -0.938490 -0.802017 -0.765970 -0.740496 -0.711059 -0.691582 -0.675625 -0.667516 -0.650807 -0.619021 -0.582845 -0.562762 -0.553508 -0.531825 -0.507788 -0.478563 -0.464554 -0.442874 -0.425643 -0.420851 -0.410689 -0.392641 -0.388607 -0.385603 -0.381013 -0.378725 -0.376815 -0.366718 -0.352438 -0.347785 -0.344784 -0.342931 -0.335894 -0.331576 -0.328918 -0.312843 -0.307298 -0.299193 -0.291827 -0.275792 -0.274797 -0.269915 -0.244279 -0.220541 -0.194963 -0.190707 -0.092428 -0.063200 -0.018577 -0.001310 0.057331 0.078872 0.088001 0.093091 0.099792 0.103434 0.105363 0.116960 0.125960 0.134105 0.137697 0.141543 0.143697 0.150284 0.154866 0.157159 0.162616 0.168846 0.172132 0.174639 0.176832 0.184251 0.190077 0.196844 0.205393 0.210342 0.219023 0.224431 0.233031 0.236045 0.244747 0.247488 0.254374 0.261568 0.263989 0.276917 0.279405 0.281868 0.288751 0.291993 0.298599 0.309029 0.316020 0.320014 0.327104 0.331571 0.335512 0.337973 0.357725 0.362231 0.365222 0.370925 0.373700 0.386715 0.395701 0.395985 0.399792 0.406054 0.414677 0.421142 0.427162 0.434527 0.438314 0.445797 0.453688 0.458497 0.472129 0.482874 0.491092 0.501450 0.508924 0.515701 0.534193 0.536115 0.549055 0.554504 0.568412 0.595513 0.618369 0.621377 0.625709 0.631641 0.648467 0.663340 0.686954 0.721070 0.743657 0.768374 0.788992 0.824832 0.841734 0.843648 0.865189 0.874161 0.888992 0.901531 0.916934 0.940858 0.955058 0.969241 0.982317 0.994744 1.017273 1.033967 1.053237 1.059326 1.073041 1.085755 1.096194 1.102706 1.109667 1.115100 1.124637 1.127249 1.136938 1.173378 1.193303 1.203441 1.219926 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0.03428 0.99268 -0.90598 0.84005 -0.01215 0.16484 0.10193 0.12339 -0.12696 -0.13881 -0.02564 0.02872 -0.00573 -0.00016 -0.07629 -0.07065 0.02072 -0.07653 0.01728 0.00214 0.00135 -0.00959 -0.00228 0.07738 -0.00052 -0.05591 -0.00776 -0.01144 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 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 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 1.13254 0.85916 0.97589 0.86803 1.28854 1.11993 0.95476 0.40445 0.26888 0.36025 1.17435 0.81373 0.74603 0.46436 0.90670 0.90566 0.77561 -0.06919 -0.00313 0.22018 1.17424 0.81417 0.72007 0.65178 0.87746 0.88344 0.91825 0.10035 0.16594 0.20362 1.17440 0.81379 0.75331 0.44219 0.90556 0.92265 0.75012 -0.07596 -0.22167 0.21353 1.17429 0.81423 0.72082 0.63827 0.85795 0.89749 0.90212 0.08826 0.15302 0.17876 1.17425 0.81418 0.72156 0.65979 0.86493 0.89759 0.91643 0.11723 0.16177 0.21773 1.17429 0.81426 0.72154 0.63299 0.90561 0.85250 0.90097 0.18893 0.04882 0.17545 1.17435 0.81371 0.75030 0.49591 0.92322 0.91403 0.76495 -0.09190 -0.20284 0.21632 1.17432 0.81373 0.74789 0.49706 0.92029 0.91221 0.78150 -0.12859 -0.18590 0.21954 1.17436 0.81391 0.74734 0.58448 0.92806 0.92345 0.77219 0.21015 0.25534 0.26420 1.17439 0.81383 0.75451 0.40852 0.92634 0.89836 0.75128 -0.04867 -0.20463 0.20332 1.17435 0.81394 0.74783 0.57462 0.92895 0.93228 0.76015 0.09108 0.14845 0.25742 1.17436 0.81379 0.74961 0.62970 0.93020 0.95835 0.72240 0.15641 0.19282 0.22533 1.17418 0.81428 0.72130 0.73971 0.93092 0.87881 0.92657 0.25392 0.17894 0.22676 1.17435 0.81386 0.75016 0.47237 0.89973 0.92232 0.78785 -0.08074 -0.30272 0.23314 1.17437 0.81392 0.74818 0.58812 0.93365 0.92810 0.75149 0.07512 0.12374 0.25152 1.17466 0.81380 0.79154 0.35349 0.91660 0.87388 0.65862 0.08257 0.05630 0.18072 1.17420 0.81425 0.72603 0.71919 0.92257 0.89642 0.91808 0.23735 0.18207 0.20230 0.51373 0.26582 0.51110 0.26793 0.51345 0.28156 0.51509 0.27428 0.51342 0.25979 0.51018 0.26939 0.51308 0.28088 0.51502 0.27571 0.51715 0.24582 0.51883 0.23658 0.51137 0.19547 0.50757 0.25438 0.50756 0.25462 0.51269 0.24824 0.51778 0.24233 0.50502 0.25849 0.50501 0.25866 0.50607 0.23455 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.232434 0.065716 -0.509306 0.322084 -0.425218 -0.545464 -0.415352 0.241940 0.247959 -0.673494 0.322759 -0.429061 -0.552968 -0.845381 0.329663 -0.388210 0.097823 -0.792462 0.220446 0.220975 0.204997 0.210620 0.226792 0.220434 0.206047 0.209268 0.237035 0.244586 0.293161 0.238047 0.237828 0.239075 0.239890 0.236493 0.236326 0.259386 0.00000 1.47268699e+00 -8.53130770e-01 -1.02504738e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7432 -2.1684 -0.0261 4.3260 -110.7299 -96.1659 -109.3403 11.5784 0.3140 0.3102 -5.3179 9.2461 -3.9283 11.5784 0.3140 0.3102 83.9613 8.6319 0.4215 -1.9275 -58.5959 0.3495 -5.6914 0.3208 -0.6801 -0.0167 -5921.3433 -1630.5957 -169.3070 305.2663 11.3945 23.2912 -0.4858 0.2410 -1.4499 -1210.6492 -974.6758 -320.7346 2.2024 -3.8850 -5.4436 0 -732.87619 6.833E-9 6.455E-5 -3.9536945,6.8742768,-2.9205823,8.6082721,0.2334819,0.2306482 C01 [X(C17H18O1)] 1.472687 -0.8531308 -0.0102505 @ 0.000092921 -0.000086097 0.000079114 -0.000055997 -0.000077875 0.000013211 -0.000018483 -0.000040829 0.000046688 0.000012670 0.000048266 -0.000008888 0.000047210 0.000004561 0.000020452 0.000042591 0.000040897 -0.000007690 0.000033858 -0.000041713 -0.000030421 -0.000047829 0.000052506 -0.000011282 0.000092160 -0.000060362 -0.000007218 -0.000029511 -0.000074176 -0.000018169 -0.000043002 0.000078954 -0.000006961 0.000086234 0.000024154 0.000017844 -0.000114868 0.000016123 0.000012608 -0.000037375 0.000024116 0.000001405 0.000267718 -0.000106366 0.000071718 -0.000067783 0.000000999 -0.000004546 -0.000317051 0.000225432 -0.000249807 -0.000067581 -0.000108548 0.000084787 0.000026173 -0.000003776 -0.000018236 -0.000003671 0.000012462 -0.000014129 -0.000020260 0.000017390 -0.000003819 -0.000011313 -0.000013644 -0.000012566 -0.000003334 -0.000004080 0.000011783 -0.000005202 -0.000015112 0.000007566 -0.000012737 0.000001511 0.000018595 0.000007527 0.000005889 0.000022154 0.000037770 0.000018480 -0.000002172 0.000003320 -0.000003127 -0.000010384 0.000031963 -0.000000223 -0.000001453 -0.000006466 -0.000009296 -0.000009150 -0.000013446 0.000009265 -0.000001065 0.000041516 -0.000001687 -0.000002850 -0.000013812 0.000000360 0.000012654 0.000029046 0.000012184 0.000018448 0.000044710 0.000041508 -0.000021604 -0.000007667 0.000011855 0.000003387 220.1812999999999 AuxInfo=1/0/N:14,18,7,5,6,3,16,12,10,13,11,17,15,4,2,8,9,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36O1C3CC3CCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s4;s9s10;s8;s9;s11;s13;s12s15;s1s15;s17;s3;s3;s5;s5;s6;s6;s7;s7;s10;s12;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000231521 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:14,18,7,5,6,3,16,12,10,13,11,17,15,4,2,8,9,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36O1C3CC3CCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s4;s9s10;s8;s9;s11;s13;s12s15;s1s15;s17;s3;s3;s5;s5;s6;s6;s7;s7;s10;s12;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3019.inp" -scrdir="/scratch/" chk=000231521-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 000231521 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000315 0.000066 0.006516 0.002149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.682600e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.5713994402 216 504 216 64 64 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 36 36 36 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 0 220.1812999999999 AuxInfo=1/0/N:14,18,7,5,6,3,16,12,10,13,11,17,15,4,2,8,9,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36O1C3CC3CCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s4;s9s10;s8;s9;s11;s13;s12s15;s1s15;s17;s3;s3;s5;s5;s6;s6;s7;s7;s10;s12;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.546244 0.000000 7.624589 1.528517 0.000000 7.118497 1.406019 2.557192 0.000000 9.023470 2.572466 1.545116 2.899715 0.000000 8.642755 2.567794 3.011350 1.526015 2.518754 0.000000 9.402831 2.915238 2.541150 2.559670 1.542016 1.541946 0.000000 5.130268 1.446010 2.576024 2.455352 3.907913 3.879425 4.347942 0.000000 4.258447 2.516556 3.914163 2.860680 5.076953 4.384448 5.233539 1.453491 0.000000 6.503633 2.460258 3.873109 1.435112 4.326396 2.535980 3.860911 2.820717 2.437146 0.000000 5.157218 2.899575 4.428014 2.487716 5.242982 3.846686 5.029562 2.506449 1.447595 1.394111 0.000000 4.867715 2.518935 2.968513 3.783754 4.485588 5.085406 5.243555 1.437070 2.474848 4.256751 3.801685 0.000000 2.832712 3.808321 5.057585 4.285956 6.350800 5.810109 6.615364 2.482085 1.425761 3.753676 2.505487 2.816703 0.000000 5.016206 4.416385 5.944776 3.873252 6.707955 5.059415 6.372331 3.907268 2.582941 2.531051 1.517128 5.057694 2.976583 0.000000 2.412442 4.326267 5.262283 5.150891 6.707735 6.657651 7.217949 2.880267 2.477385 4.914404 3.801441 2.455605 1.405540 4.381361 0.000000 3.718726 3.799368 4.362160 4.929607 5.876631 6.331903 6.603412 2.474462 2.851747 5.102524 4.299284 1.394313 2.442645 5.251445 1.433840 0.000000 1.268359 5.826473 6.734452 6.608146 8.194454 8.125267 8.715744 4.380589 3.832766 6.239352 5.004479 3.844763 2.501193 5.240108 1.500806 2.574039 0.000000 2.426666 6.724483 7.372026 7.695911 8.883327 9.175807 9.577209 5.310306 5.082743 7.519768 6.372418 4.405180 3.883779 6.735418 2.605637 3.010906 1.526406 0.000000 7.500233 2.169519 1.107424 3.353365 2.174198 3.914466 3.484335 2.775080 4.173979 4.550332 4.907231 2.747246 5.132053 6.399557 5.115011 4.062006 6.521347 7.002458 0.000000 7.756023 2.163346 1.110852 3.197875 2.179494 3.625538 2.923426 2.937778 4.290440 4.444104 4.910926 3.061182 5.319995 6.405344 5.386594 4.387934 6.810779 7.339354 1.770492 0.000000 9.208122 2.952401 2.183623 3.143820 1.108647 2.726342 2.171525 4.216036 5.288268 4.460515 5.383581 4.832917 6.551318 6.792443 6.948607 6.177091 8.415177 9.128922 2.428010 3.081231 0.000000 9.802140 3.505413 2.180198 3.961306 1.106246 3.490898 2.195293 4.738922 6.009426 5.395506 6.280374 5.076947 7.218284 7.761683 7.431191 6.453636 8.891230 9.441822 2.569496 2.419466 1.780026 0.000000 9.026402 3.376038 3.951286 2.159651 3.485027 1.107481 2.191515 4.552160 4.825740 2.683572 4.044837 5.828882 6.224297 5.042763 7.191328 7.003563 8.616153 9.748313 4.926843 4.387362 3.780066 4.350855 0.000000 9.064045 3.174801 3.567915 2.158543 2.861865 1.110923 2.175100 4.426491 4.854276 2.929467 4.229482 5.630073 6.256713 5.331932 7.138348 6.851689 8.584797 9.655022 4.267086 4.378275 2.623049 3.827330 1.769943 0.000000 9.389154 3.137077 2.758602 2.914399 2.177404 2.183630 1.108480 4.447487 5.337707 4.130234 5.202918 5.259060 6.663842 6.530209 7.215403 6.581955 8.688100 9.513559 3.810132 2.711347 3.087987 2.555629 2.472803 3.086242 0.000000 10.472638 3.981076 3.507478 3.503259 2.193899 2.184174 1.106140 5.423508 6.272692 4.700265 5.959198 6.310212 7.670473 7.228085 8.300498 7.679511 9.799537 10.661466 4.338009 3.877639 2.543921 2.510466 2.579534 2.441889 1.782318 0.000000 7.287890 3.437990 4.733072 2.177361 4.912838 2.688008 4.173270 3.918369 3.436013 1.097980 2.152172 5.354563 4.650467 2.722721 5.896938 6.177509 7.151509 8.491919 5.470749 5.309972 4.981761 5.976467 2.466649 2.907409 4.477501 4.822467 0.000000 5.828093 2.747299 2.583067 4.142144 4.086491 5.221025 5.062745 2.190715 3.469560 4.908956 4.690132 1.094011 3.910575 6.036893 3.440525 2.148333 4.720078 5.022041 2.146702 2.521857 4.496203 4.469309 6.049908 5.770989 5.057622 6.076733 5.987888 0.000000 2.453698 4.706739 6.047605 4.951788 7.264705 6.442797 7.400045 3.483239 2.196237 4.135061 2.753479 3.911050 1.094869 2.616746 2.140967 3.422490 2.650619 4.169030 6.169412 6.333033 7.424994 8.180511 6.732772 6.838402 7.454585 8.424957 4.851870 5.004719 0.000000 4.625766 4.945671 6.452324 4.530549 7.333860 5.749021 6.964950 4.279304 2.911136 3.268211 2.184264 5.279820 2.966590 1.106343 4.295021 5.295005 4.973372 6.472601 6.936718 6.748444 7.547820 8.339467 5.647848 6.170555 6.961983 7.865190 3.491140 6.294453 2.414562 0.000000 4.636489 4.937484 6.437899 4.530766 7.241620 5.754488 7.072599 4.276885 2.910657 3.272287 2.183150 5.284574 2.971925 1.106344 4.303925 5.304435 4.983878 6.483786 6.730036 6.989443 7.195730 8.304309 5.862593 5.877435 7.336919 7.921793 3.502173 6.301601 2.420617 1.777018 0.000000 6.076736 4.902553 6.403365 4.061393 6.945970 4.976198 6.404923 4.675930 3.495296 2.626537 2.169486 5.942318 4.061932 1.102753 5.467304 6.269276 6.341089 7.838102 6.958304 6.906078 6.990205 8.020916 4.772527 5.157096 6.601394 7.141072 2.348933 6.857495 3.709002 1.784375 1.784280 0.000000 4.067806 4.672686 4.972165 5.897234 6.492722 7.237152 7.353893 3.459415 3.946747 6.169003 5.394251 2.155037 3.437327 6.320122 2.197117 1.095026 2.808170 2.642710 4.519461 4.882197 6.807269 6.929465 7.950213 7.759051 7.297501 8.411279 7.251572 2.461283 4.325540 6.315509 6.328142 7.351216 0.000000 3.159046 6.685928 7.196391 7.741976 8.674773 9.182544 9.519620 5.329472 5.285507 7.689729 6.625749 4.302058 4.224130 7.116296 2.903861 2.976091 2.183644 1.106118 6.673852 7.245009 8.828407 9.189657 9.859863 9.577882 9.548916 10.574303 8.695365 4.787003 4.642801 7.013969 6.795711 8.209771 2.427239 0.000000 3.158060 6.693433 7.211744 7.740797 8.752653 9.176856 9.438359 5.335289 5.288314 7.686035 6.625379 4.305243 4.226202 7.114480 2.905263 2.975891 2.184055 1.106156 6.886910 7.015376 9.118700 9.222620 9.730081 9.758370 9.262020 10.529811 8.687581 4.786894 4.643855 6.783052 7.023624 8.206508 2.420338 1.782688 0.000000 2.523503 7.752425 8.454024 8.661035 9.960099 10.159850 10.621064 6.321879 5.953920 8.377285 7.156628 5.485790 4.652255 7.334959 3.513811 4.092811 2.152413 1.100415 8.091963 8.424681 10.189045 10.535614 10.693243 10.624687 10.552046 11.707784 9.302361 6.122277 4.719271 6.991014 7.002276 8.428052 3.734015 1.797869 1.797637 0.000000 C17H18O 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 0 220.1812999999999 AuxInfo=1/0/N:14,18,7,5,6,3,16,12,10,13,11,17,15,4,2,8,9,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36O1C3CC3CCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s4;s9s10;s8;s9;s11;s13;s12s15;s1s15;s17;s3;s3;s5;s5;s6;s6;s7;s7;s10;s12;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8748122 0.2392057 0.1899080 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= 10440 NPrTT= 53082 LenC2= 9373 LenP2D= 30643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.94D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -732.538405364273 -732.655157568206 -0.116752203933 -732.750109668186 -0.094952099980 -730.115911841964 2.634197826222 -732.539058472064 -2.423146630100 -732.848348073072 -0.309289601008 -732.872081646465 -0.023733573393 -732.875682092558 -0.003600446093 -732.876077749944 -0.000395657386 -732.876100458836 -0.000022708892 -732.876103744408 -0.000003285572 -732.876187920296 -0.000084175888 -732.876188220117 -0.000000299821 -732.876188121670 0.000000098447 -732.876188384813 -0.000000263143 -732.876188392722 -0.000000007909 -732.876188393130 -0.000000000408 -732.876188393166 -0.000000000036 -732.876188393177 -0.000000000011 -732.876188393171 0.000000000005 -732.876188393 20 7.290390907315e+02 -4.158162756666e+03 1.468676078101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754409. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 8.05D+02 1.69D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 2.25D+02 2.19D+00. 108 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 8.08D-01 1.03D-01. 108 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 2.49D-04 1.73D-03. 63 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 2.39D-08 2.35D-05. 6 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 4.66D-12 3.17D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 2.69D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.535 -11.934 202.111 0.511 -0.764 98.364 558.613 -28.696 418.930 2.504 -3.784 164.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2668.300S Wed Jan 3 09:58:46 2018 -18.74461 -9.98351 -9.91923 -9.91727 -9.91627 -9.91488 -9.91471 -9.91282 -9.91265 -9.90861 -9.90793 -9.90184 -9.90144 -9.90095 -9.89710 -9.89659 -9.89503 -9.89203 -0.93849 -0.80202 -0.76597 -0.74050 -0.71106 -0.69158 -0.67563 -0.66752 -0.65081 -0.61902 -0.58284 -0.56276 -0.55351 -0.53182 -0.50779 -0.47856 -0.46455 -0.44287 -0.42564 -0.42085 -0.41069 -0.39264 -0.38861 -0.38560 -0.38101 -0.37872 -0.37682 -0.36672 -0.35244 -0.34778 -0.34478 -0.34293 -0.33589 -0.33158 -0.32892 -0.31284 -0.30730 -0.29919 -0.29183 -0.27579 -0.27480 -0.26991 -0.24428 -0.22054 -0.19496 -0.19071 -0.09243 -0.06320 -0.01858 -0.00131 0.05733 0.07887 0.08800 0.09309 0.09979 0.10343 0.10536 0.11696 0.12596 0.13411 0.13770 0.14154 0.14370 0.15028 0.15487 0.15716 0.16262 0.16885 0.17213 0.17464 0.17683 0.18425 0.19008 0.19684 0.20539 0.21034 0.21902 0.22443 0.23303 0.23604 0.24475 0.24749 0.25437 0.26157 0.26399 0.27692 0.27941 0.28187 0.28875 0.29199 0.29860 0.30903 0.31602 0.32001 0.32710 0.33157 0.33551 0.33797 0.35772 0.36223 0.36522 0.37092 0.37370 0.38671 0.39570 0.39598 0.39979 0.40605 0.41468 0.42114 0.42716 0.43453 0.43831 0.44580 0.45369 0.45850 0.47213 0.48287 0.49109 0.50145 0.50892 0.51570 0.53419 0.53612 0.54905 0.55450 0.56841 0.59551 0.61837 0.62138 0.62571 0.63164 0.64847 0.66334 0.68695 0.72107 0.74365 0.76837 0.78899 0.82483 0.84173 0.84365 0.86519 0.87416 0.88899 0.90153 0.91693 0.94086 0.95506 0.96924 0.98232 0.99474 1.01727 1.03397 1.05324 1.05933 1.07304 1.08576 1.09619 1.10270 1.10967 1.11510 1.12464 1.12725 1.13694 1.17338 1.19330 1.20344 1.21992 1.23439 1.27241 1.31439 1.32939 1.35161 1.38836 1.39887 1.43007 1.44061 1.48834 1.66909 22.29739 22.48117 22.53300 22.54181 22.59913 22.61071 22.61572 22.63397 22.64558 22.65424 22.68062 22.68395 22.72154 22.75997 22.78286 22.79065 22.83863 41.54868 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.232434 0.065692 -0.509301 0.322091 -0.425204 -0.545467 -0.415347 0.241948 0.247966 -0.673506 0.322752 -0.429058 -0.552962 -0.845369 0.329647 -0.388183 0.097822 -0.792465 0.220448 0.220977 0.204992 0.210616 0.226791 0.220435 0.206045 0.209266 0.237033 0.244586 0.293157 0.238042 0.237823 0.239075 0.239885 0.236493 0.236326 0.259387 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 O C C C C C C C C C C C C C C C C C -0.232434 0.065692 -0.067876 0.322091 -0.009595 -0.098241 -0.000036 0.241948 0.247966 -0.436472 0.322752 -0.184472 -0.259805 -0.130429 0.329647 -0.148298 0.097822 -0.060258 0.00000 -1.47814944e+00 -8.43591417e-01 8.14931865e-03 2.97534634e+02 -1.19342273e+01 2.02110849e+02 5.10672955e-01 -7.63926058e-01 9.83641172e+01 -11.3337 -7.5815 -2.4021 -0.0008 -0.0008 -0.0006 48.7290 57.2315 79.3175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.7259 57.1387 79.3004 111.8770 128.5409 149.3958 162.2176 168.0181 199.6220 222.5870 248.6985 270.7593 290.7544 314.4229 355.8920 401.4385 424.2865 431.6314 450.9407 494.9393 503.7148 513.4799 539.8202 564.9953 574.9096 601.7988 618.8839 680.1930 687.3829 710.1782 788.9078 817.1688 819.6502 843.0911 870.7075 881.2130 894.1507 916.7599 951.7730 957.3382 969.3253 971.6295 981.0398 1002.1004 1027.0324 1046.7626 1065.8629 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