Gaussian 09 GINC-KIMIK2022 CBGUSER 000240139 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:11,9,8,14,17,13,6,7,18,12,16,15,10,5,1,2,4,3/E:(7,8)(15,16)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:36OOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s2;s8;s10;s12;s12;s3s13;s4s15;s14s16;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10654.inp" -scrdir="/scratch/" chk=000240139.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 000240139 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 6 10 7 10 15 18 16 18 6 7 8 9 19 20 21 22 11 23 24 25 26 27 12 28 29 30 31 13 14 15 32 17 33 16 17 34 35 36 1.4439 1.4371 1.4426 1.4368 1.3911 1.4646 1.3882 1.4662 1.5478 1.552 1.5461 1.5315 1.1023 1.1048 1.1047 1.1024 1.5256 1.1091 1.1081 1.0942 1.0939 1.1018 1.5085 1.108 1.0971 1.0954 1.0968 1.4199 1.3943 1.3746 1.0858 1.4144 1.0943 1.4282 1.3764 1.0857 1.0978 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 15 16 6 6 6 7 7 8 1 1 1 5 5 19 2 2 2 5 5 21 5 5 5 11 11 23 5 5 5 25 25 26 1 1 1 2 2 12 8 8 8 29 29 30 10 10 13 12 12 15 12 12 17 3 3 13 4 4 15 14 14 16 3 3 3 4 4 35 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 10 18 18 7 8 9 8 9 9 5 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 2 12 28 12 28 28 29 30 31 30 31 31 13 14 14 15 32 32 17 33 33 13 16 16 15 17 17 16 34 34 4 35 36 35 36 36 113.9227 113.7265 105.9962 106.0948 107.313 110.3008 109.8831 108.4477 109.1324 111.6467 111.0244 108.8495 101.7091 112.3617 112.5227 109.8245 110.7213 101.8631 108.892 112.523 112.5356 109.7505 113.9519 108.7656 109.8219 109.1402 109.1888 105.6377 112.0303 112.0481 109.6975 107.7504 107.5414 107.569 108.9191 106.6521 109.6589 105.8689 110.0184 115.4826 111.6721 112.1426 110.8903 107.4763 107.198 107.2053 117.995 119.9229 122.0811 115.6512 122.1009 122.2456 121.8547 118.8952 119.2486 127.8008 109.8877 122.3114 109.8698 128.0068 122.1234 115.9772 121.6007 122.422 108.1505 107.9096 107.9215 107.8192 107.8338 116.9281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 10 10 10 7 7 7 18 18 15 15 15 18 18 16 16 16 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 23 23 23 24 24 24 1 1 2 2 28 28 10 10 14 14 10 10 13 13 12 12 32 32 12 12 33 33 3 3 13 13 4 4 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 10 10 10 7 7 7 10 10 10 15 15 18 18 18 16 16 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 5 19 20 2 12 28 5 21 22 1 12 28 13 16 4 35 36 15 17 3 35 36 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 13 14 13 14 13 14 15 32 15 32 17 33 17 33 3 16 3 16 16 34 16 34 4 17 4 17 14 34 14 34 57.3212 -66.8661 177.2385 -58.7383 -172.5806 61.7069 -58.2148 -178.0793 66.0179 59.2736 173.6267 -60.9499 -179.9004 0.1795 -0.3044 -116.6883 116.103 -0.2072 179.7944 0.3155 116.758 -116.1488 -51.6595 70.5075 -164.9099 -169.6108 -47.4437 77.1388 66.8826 -170.9504 -46.3679 52.0854 165.3397 -70.0396 171.2344 -75.5113 49.1093 -66.9407 46.3136 170.9342 -58.5986 179.4063 64.2503 -175.8496 62.1552 -53.0007 63.878 -58.1172 -173.2731 58.431 179.677 -60.923 175.8455 -62.9085 56.4915 -64.2845 56.9615 176.3615 -55.6775 65.0256 -175.1642 66.1109 -173.1859 -53.3758 -178.8714 -58.1683 61.6419 -146.4247 33.9265 97.6716 -81.9772 -24.3151 156.0361 -179.8741 -0.4253 -0.2333 179.2155 -179.9469 -0.4077 0.4191 179.9583 -179.9266 -0.0154 0.6255 -179.4633 -0.3246 179.8134 -179.8622 0.2758 0.0181 -179.9834 -179.9072 0.0912 -179.925 -0.0642 0.0768 179.9376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 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= 9088 LenP2D= 29618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.74D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00181 0.00239 0.00292 0.00368 0.00621 0.01110 0.01458 0.01792 0.01938 0.01974 0.02038 0.02089 0.02100 0.02222 0.02264 0.02439 0.03240 0.03744 0.04341 0.04427 0.04775 0.05071 0.05423 0.05505 0.05571 0.05595 0.05611 0.05820 0.06794 0.06866 0.07463 0.07940 0.08864 0.09182 0.09809 0.10473 0.11528 0.11602 0.11749 0.11837 0.12281 0.12514 0.13044 0.15305 0.15616 0.15720 0.15873 0.15911 0.15954 0.16006 0.16038 0.16046 0.16146 0.16353 0.21136 0.21640 0.22413 0.22469 0.22908 0.23649 0.24553 0.24886 0.24991 0.26824 0.27604 0.28690 0.29528 0.29963 0.31198 0.32680 0.32720 0.32824 0.33152 0.33180 0.33410 0.33450 0.33574 0.33753 0.33906 0.33998 0.34048 0.34158 0.34255 0.34361 0.34465 0.34497 0.35158 0.35351 0.35485 0.36858 0.37323 0.37619 0.38583 0.40010 0.41329 0.42834 0.44524 0.44714 0.46392 0.48284 0.49417 RFO step: Lambda=-6.71948256D-08. 1 2 3 0.00163725 0.00000178 0.00000000 0.00000135 0.00000005 0.00000005 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 A70 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 2.79479 2.76342 2.79102 2.76519 2.68681 2.80663 2.68356 2.81105 2.93755 2.94032 2.94285 2.92310 2.10665 2.08121 2.08391 2.10637 2.92082 2.09701 2.09912 2.08761 2.09122 2.08376 2.86217 2.11918 2.08671 2.08873 2.08855 2.69166 2.67480 2.63441 2.06261 2.68596 2.06539 2.66704 2.63899 2.06501 2.07984 2.09211 1.92290 1.91732 1.83018 1.82821 1.85895 1.92182 1.92801 1.87965 1.91308 1.95898 1.94821 1.90776 1.82690 1.91778 1.95429 1.90650 1.95276 1.83502 1.90605 1.94364 1.91875 1.90544 2.01922 1.88619 1.89939 1.89944 1.89959 1.85299 1.94492 1.93211 1.92298 1.88594 1.88419 1.89204 1.94591 1.90515 1.87647 1.90420 1.87452 1.95799 1.94848 1.95375 1.92495 1.88340 1.87660 1.87328 2.07974 2.09043 2.11234 2.03756 2.10853 2.13681 2.11838 2.07252 2.09202 2.22511 1.92361 2.13409 1.92726 2.23146 2.12413 2.03984 2.12346 2.11987 1.87716 1.90354 1.90372 1.90229 1.90068 1.97404 1.02207 -1.10319 3.13955 -1.06229 3.11593 0.98798 -1.02460 -3.13681 1.10370 1.06105 -3.11661 -0.99039 -3.01383 0.15686 -0.25102 -2.31164 1.80780 -0.15759 3.01171 0.25120 2.31264 -1.80959 -0.95003 1.16944 -2.99182 -2.98330 -0.86384 1.25809 1.12632 -3.03740 -0.91547 0.95486 3.00289 -1.16615 3.01612 -1.21904 0.89511 -1.13121 0.91682 3.03097 -1.11628 3.03311 1.02808 -3.13657 1.01281 -0.99222 1.03934 -1.09446 -3.09949 0.99955 3.09897 -1.09155 3.04272 -1.14105 0.95162 -1.15260 0.94682 3.03948 -1.05359 1.05998 -3.13877 1.07315 -3.09646 -1.01203 3.08535 -1.08426 1.00017 2.64100 -0.53975 0.51069 -2.67006 -1.56422 1.53821 3.10903 -0.05769 0.00710 3.12357 -3.10388 0.06229 -0.00219 -3.11921 -3.11650 -0.00720 0.05067 -3.12322 -0.00288 -3.13941 3.11386 -0.02266 0.00069 3.11657 -3.11359 0.00229 3.11397 -0.03268 0.00290 3.13943 0.00002 -0.00008 0.00002 0.00009 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00000 -0.00006 -0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00011 -0.00005 0.00011 0.00010 -0.00003 -0.00005 -0.00001 0.00002 0.00011 -0.00004 0.00000 -0.00004 0.00004 0.00005 0.00000 -0.00007 -0.00002 -0.00003 0.00002 0.00004 -0.00008 0.00006 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00002 -0.00010 0.00000 0.00006 0.00000 -0.00002 0.00006 0.00004 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0.00005 -0.00006 0.00005 -0.00009 -0.00008 -0.00005 -0.00008 0.00000 -0.00006 -0.00009 -0.00007 -0.00013 -0.00012 0.00006 0.00016 -0.00002 -0.00088 -0.00108 0.00169 0.00173 0.00185 0.00101 0.00097 -0.00166 -0.00170 -0.00182 0.00012 0.00008 0.00009 0.00005 0.00001 0.00002 0.00011 0.00007 0.00008 0.00003 0.00013 0.00012 0.00004 0.00014 0.00014 -0.00002 0.00009 0.00008 0.00037 0.00040 0.00036 0.00031 0.00033 0.00029 0.00036 0.00038 0.00035 -0.00027 -0.00026 -0.00027 -0.00022 -0.00021 -0.00023 -0.00022 -0.00021 -0.00022 0.00071 0.00074 0.00072 0.00066 0.00069 0.00067 0.00072 0.00075 0.00073 0.00200 0.00217 0.00199 0.00216 0.00219 0.00235 0.00003 0.00030 -0.00014 0.00013 -0.00024 -0.00017 -0.00007 -0.00001 0.00001 0.00023 -0.00027 -0.00004 0.00020 0.00005 0.00013 -0.00002 0.00005 0.00008 -0.00014 -0.00011 -0.00007 0.00008 -0.00011 0.00004 0.00005 -0.00009 0.00004 0.00011 -0.00007 0.00006 -0.00013 0.00004 -0.00005 -0.00001 0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00014 -0.00015 -0.00003 0.00000 0.00005 0.00000 0.00003 -0.00005 0.00001 0.00008 -0.00006 -0.00001 -0.00011 0.00026 0.00027 0.00002 -0.00008 0.00003 0.00007 0.00006 -0.00008 -0.00001 -0.00007 0.00008 0.00005 -0.00001 -0.00005 -0.00003 0.00006 -0.00005 0.00005 -0.00006 0.00005 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00006 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00008 -0.00001 0.00013 0.00009 0.00002 -0.00012 -0.00012 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00036 0.00032 0.00004 -0.00005 0.00008 -0.00002 0.00000 -0.00008 0.00008 -0.00007 0.00006 0.00001 0.00008 -0.00008 0.00000 0.00000 -0.00001 0.00001 0.00013 -0.00004 0.00006 -0.00008 0.00009 -0.00015 -0.00003 -0.00003 0.00001 -0.00008 -0.00018 -0.00017 -0.00012 -0.00020 -0.00026 0.00015 0.00031 0.00011 -0.00147 -0.00170 0.00264 0.00268 0.00285 0.00155 0.00137 -0.00259 -0.00260 -0.00278 0.00002 -0.00004 -0.00007 -0.00003 -0.00009 -0.00012 0.00012 0.00006 0.00003 0.00009 0.00018 0.00023 0.00004 0.00013 0.00018 0.00002 0.00011 0.00015 0.00045 0.00049 0.00040 0.00043 0.00047 0.00039 0.00037 0.00041 0.00032 -0.00060 -0.00066 -0.00056 -0.00053 -0.00058 -0.00048 -0.00045 -0.00051 -0.00041 0.00122 0.00123 0.00121 0.00118 0.00119 0.00117 0.00123 0.00125 0.00122 0.00143 0.00137 0.00135 0.00130 0.00155 0.00150 -0.00026 -0.00025 -0.00021 -0.00020 0.00009 0.00004 0.00002 -0.00002 -0.00008 0.00018 -0.00009 0.00017 0.00020 0.00010 0.00024 0.00014 0.00009 0.00026 -0.00012 0.00004 -0.00003 0.00007 -0.00023 -0.00013 2.79483 2.76333 2.79105 2.76529 2.68674 2.80669 2.68343 2.81109 2.93749 2.94031 2.94290 2.92311 2.10667 2.08120 2.08391 2.10637 2.92085 2.09699 2.09912 2.08764 2.09121 2.08375 2.86215 2.11920 2.08672 2.08874 2.08855 2.69180 2.67465 2.63438 2.06261 2.68601 2.06539 2.66707 2.63893 2.06502 2.07991 2.09205 1.92289 1.91721 1.83045 1.82848 1.85897 1.92174 1.92804 1.87972 1.91314 1.95890 1.94820 1.90770 1.82698 1.91783 1.95428 1.90645 1.95273 1.83509 1.90600 1.94369 1.91869 1.90548 2.01919 1.88618 1.89941 1.89943 1.89956 1.85306 1.94488 1.93208 1.92302 1.88594 1.88416 1.89212 1.94590 1.90528 1.87656 1.90422 1.87441 1.95787 1.94850 1.95372 1.92492 1.88342 1.87661 1.87329 2.07938 2.09075 2.11238 2.03751 2.10861 2.13679 2.11838 2.07244 2.09210 2.22505 1.92366 2.13411 1.92734 2.23138 2.12414 2.03984 2.12345 2.11988 1.87729 1.90350 1.90378 1.90221 1.90077 1.97389 1.02204 -1.10323 3.13956 -1.06237 3.11575 0.98781 -1.02472 -3.13701 1.10344 1.06120 -3.11630 -0.99028 -3.01530 0.15516 -0.24837 -2.30896 1.81066 -0.15604 3.01308 0.24861 2.31003 -1.81236 -0.95000 1.16940 -2.99189 -2.98333 -0.86392 1.25797 1.12644 -3.03734 -0.91544 0.95495 3.00307 -1.16592 3.01616 -1.21890 0.89529 -1.13120 0.91692 3.03112 -1.11583 3.03360 1.02848 -3.13614 1.01329 -0.99183 1.03971 -1.09405 -3.09917 0.99895 3.09831 -1.09211 3.04219 -1.14163 0.95113 -1.15306 0.94631 3.03907 -1.05237 1.06121 -3.13756 1.07433 -3.09527 -1.01086 3.08658 -1.08302 1.00139 2.64243 -0.53838 0.51204 -2.66876 -1.56267 1.53971 3.10878 -0.05794 0.00690 3.12337 -3.10379 0.06233 -0.00217 -3.11923 -3.11657 -0.00702 0.05058 -3.12305 -0.00269 -3.13931 3.11410 -0.02252 0.00079 3.11683 -3.11371 0.00233 3.11393 -0.03262 0.00266 3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000012 0.007724 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.633380e-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 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 6 10 7 10 15 18 16 18 6 7 8 9 19 20 21 22 11 23 24 25 26 27 12 28 29 30 31 13 14 15 32 17 33 16 17 34 35 36 1.4789 1.4623 1.4769 1.4633 1.4218 1.4852 1.4201 1.4875 1.5545 1.556 1.5573 1.5468 1.1148 1.1013 1.1028 1.1146 1.5456 1.1097 1.1108 1.1047 1.1066 1.1027 1.5146 1.1214 1.1042 1.1053 1.1052 1.4244 1.4154 1.3941 1.0915 1.4213 1.093 1.4113 1.3965 1.0928 1.1006 1.1071 -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 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 6 7 15 16 6 6 6 7 7 8 1 1 1 5 5 19 2 2 2 5 5 21 5 5 5 11 11 23 5 5 5 25 25 26 1 1 1 2 2 12 8 8 8 29 29 30 10 10 13 12 12 15 12 12 17 3 3 13 4 4 15 14 14 16 3 3 3 4 4 35 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 10 18 18 7 8 9 8 9 9 5 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 2 12 28 12 28 28 29 30 31 30 31 31 13 14 14 15 32 32 17 33 33 13 16 16 15 17 17 16 34 34 4 35 36 35 36 36 110.1738 109.8545 104.8619 104.7488 106.5102 110.1123 110.4667 107.6961 109.6117 112.2414 111.6243 109.3069 104.6736 109.8808 111.9725 109.2344 111.8851 105.1391 109.2086 111.3622 109.9363 109.1735 115.6929 108.0705 108.8268 108.8297 108.8388 106.1686 111.4357 110.7019 110.1789 108.0566 107.9559 108.406 111.4925 109.1569 107.5137 109.1025 107.4024 112.1843 111.6397 111.9414 110.2915 107.9109 107.521 107.3311 119.1603 119.7726 121.0282 116.7435 120.8099 122.4301 121.3742 118.7467 119.8641 127.4896 110.2146 122.2745 110.424 127.8532 121.7037 116.8743 121.6656 121.4594 107.5534 109.0648 109.0753 108.993 108.9012 113.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 10 10 10 7 7 7 18 18 15 15 15 18 18 16 16 16 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 23 23 23 24 24 24 1 1 2 2 28 28 10 10 14 14 10 10 13 13 12 12 32 32 12 12 33 33 3 3 13 13 4 4 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 10 10 10 7 7 7 10 10 10 15 15 18 18 18 16 16 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 5 19 20 2 12 28 5 21 22 1 12 28 13 16 4 35 36 15 17 3 35 36 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 13 14 13 14 13 14 15 32 15 32 17 33 17 33 3 16 3 16 16 34 16 34 4 17 4 17 14 34 14 58.5601 -63.2083 179.8831 -60.8647 178.5298 56.607 -58.7053 -179.7259 63.2375 60.7938 -178.5689 -56.7451 -172.6799 8.9872 -14.3821 -132.4473 103.5796 -9.0294 172.5582 14.3927 132.5043 -103.6816 -54.4325 67.0039 -171.4187 -170.9307 -49.4943 72.0831 64.5336 -174.0301 -52.4527 54.7092 172.0529 -66.8152 172.8108 -69.8456 51.2863 -64.8138 52.5298 173.6617 -63.958 173.7842 58.9044 -179.7123 58.0299 -56.8498 59.5498 -62.708 -177.5877 57.2699 177.5579 -62.5412 174.3347 -65.3772 54.5237 -66.0393 54.2487 174.1496 -60.3661 60.7324 -179.8382 61.4872 -177.4143 -57.9849 176.7777 -62.1238 57.3056 151.3181 -30.9254 29.2604 -152.9831 -89.6235 88.133 178.1345 -3.3053 0.4071 178.9672 -177.8391 3.5689 -0.1254 -178.7175 -178.5621 -0.4125 2.9031 -178.9473 -0.1653 -179.8748 178.4112 -1.2983 0.0398 178.5664 -178.3957 0.131 178.4172 -1.8727 0.1659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.155586 4.056474 4.532657 5.195191 5.918906 6.750553 6.482087 8.180982 2.608924 3.826804 1.807181 0.000000 4.661231 4.114904 9.243149 10.369167 2.174544 3.498510 2.700429 1.109691 2.821849 4.851679 2.174295 6.281885 6.883780 7.244739 8.252365 9.006934 8.596574 10.476033 3.712241 3.925646 2.582135 2.935786 0.000000 4.086585 4.046409 9.090286 10.009855 2.185296 2.766721 2.702626 1.110806 3.524128 4.306498 2.175238 5.820938 6.619487 6.651442 7.985285 8.609917 8.055699 10.283063 2.459582 3.282305 3.174917 2.386418 1.775332 0.000000 3.404979 4.000288 8.479787 9.038472 2.205015 2.789179 3.509990 2.895320 1.104714 4.312205 2.881302 5.349538 6.212729 5.863527 7.335747 7.719789 7.091498 9.384918 3.788223 2.547270 3.792787 4.371583 3.284949 3.897910 0.000000 4.053405 3.493959 8.102492 9.120589 2.197170 3.516135 2.829930 2.791749 1.106624 4.387525 3.415352 5.447861 5.950325 6.325664 7.155748 7.844939 7.512746 9.186227 4.365274 3.785868 2.583539 3.808623 2.585499 3.800533 1.789653 0.000000 2.724627 2.645524 6.776282 7.510269 2.187542 2.811889 2.731019 3.528551 1.102678 3.183237 4.179336 3.977532 4.617941 4.689780 5.713396 6.231330 5.820645 7.719986 3.848824 3.101558 2.973773 3.787006 3.790234 4.350490 1.785318 1.791954 0.000000 2.093568 2.092918 5.516574 6.190631 3.210917 2.602317 2.595352 4.268591 4.280445 1.121420 5.393844 2.198691 3.088072 3.078781 4.310428 4.820860 4.358947 6.584732 2.383975 3.589488 3.587711 2.372796 4.913046 4.023516 4.966157 5.020409 4.077596 0.000000 4.828478 5.383564 10.348768 11.003741 2.916300 3.578389 4.318535 2.206155 2.846323 5.691073 1.104241 7.016315 7.935493 7.581159 9.185915 9.625101 8.927730 11.364339 4.077355 3.227450 4.530258 4.771171 2.543260 3.107516 2.327700 2.991031 3.893982 5.953308 0.000000 4.268491 5.331672 10.210787 10.660657 2.924135 2.858340 4.322506 2.210748 3.544485 5.229969 1.105311 6.602115 7.705103 7.008751 8.943718 9.249296 8.400677 11.183658 2.973067 2.389372 4.898214 4.456616 3.110191 2.553126 3.131636 4.092092 4.440550 5.239069 1.786555 0.000000 5.579413 6.003243 11.122295 11.874001 3.568546 4.130891 4.703619 2.189817 4.140822 6.261286 1.105211 7.723418 8.639338 8.357501 9.963710 10.463503 9.764647 12.228988 4.157050 3.965746 4.942636 4.754343 2.500806 2.497120 3.908680 4.234404 5.208004 6.206008 1.782040 1.780735 0.000000 4.065143 2.437486 2.852709 4.507830 4.945154 5.030057 3.789055 6.255079 5.257919 2.749285 7.558672 2.193796 1.091484 3.461813 2.183288 3.455479 3.981009 4.223583 5.313293 5.954291 4.053777 4.092436 6.449069 6.334439 6.191999 5.624209 4.558286 3.210533 7.797752 7.703219 8.426441 0.000000 2.429449 4.043621 5.280886 4.690195 4.933040 3.778839 5.001322 6.267392 5.275413 2.717557 6.868006 2.164736 3.450195 1.092957 3.873938 3.399131 2.182171 5.680520 4.070036 4.044837 5.936101 5.270064 7.077548 6.358338 5.527161 6.273645 4.655710 3.164851 7.115217 6.390348 7.874806 4.349255 0.000000 4.836227 5.837811 4.499463 2.844706 7.260278 6.265645 7.087439 8.684289 7.395503 4.734970 9.348401 3.469411 3.982382 2.201153 3.447468 2.176502 1.092759 4.217531 6.565931 6.532511 7.877329 7.386068 9.400799 8.793128 7.690396 8.295479 6.559816 5.194288 9.513084 8.904048 10.376175 5.073740 2.539386 0.000000 7.857344 7.191862 2.117786 2.118908 9.557109 9.211905 8.630154 10.983379 9.657319 6.884254 12.128357 5.469135 4.452595 5.467061 3.127549 3.126047 4.456206 1.100601 9.468082 9.904465 8.956942 8.872389 11.300580 11.040465 10.381938 10.139593 8.716438 7.260366 12.299921 12.058475 13.082334 4.922867 6.494347 4.914692 0.000000 7.362967 6.735688 2.122788 2.122594 8.980590 8.743839 8.203202 10.481225 8.797617 6.569826 11.534136 5.160454 4.195866 5.157836 2.924051 2.921873 4.196782 1.107097 9.207988 9.337967 8.451917 8.668429 10.754944 10.721082 9.457402 9.232586 7.769877 7.207916 11.546875 11.512710 12.540181 4.685469 6.162935 4.680123 1.842079 0.000000 1.4118062 0.1683251 0.1580160 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= 209 209 209 209 209 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 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 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 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= 9032 LenP2D= 29379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.22D-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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.745368207670 -843.812917849956 -0.067549642285 -844.017120687748 -0.204202837793 -844.024809168825 -0.007688481077 -844.050760496650 -0.025951327825 -844.051754764748 -0.000994268097 -844.051819926440 -0.000065161693 -844.051830654896 -0.000010728455 -844.051765182892 0.000065472004 -844.051764967832 0.000000215060 -844.051765658454 -0.000000690622 -844.051765889093 -0.000000230640 -844.051765903364 -0.000000014271 -844.051765903779 -0.000000000415 -844.051765903845 -0.000000000066 -844.051765903853 -0.000000000008 -844.051765904 16 8.408526762780e+02 -4.661492177445e+03 1.631555445563e+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. 7.32272603e-01 -4.21212050e-01 -1.30647615e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012295670 0.006168294 0.016574183 -0.016142434 0.003960623 -0.018965843 -0.005543473 -0.014791907 -0.004615196 -0.012079448 0.012731979 0.002809036 0.007041278 -0.006734943 -0.004011276 0.004192191 0.005775838 0.003565482 0.004759731 0.005135701 -0.004146325 -0.000301731 -0.002668464 -0.005408335 -0.008280443 0.004314263 0.001188049 -0.005391041 0.013567149 0.002211690 0.005715633 0.001941240 0.002543760 0.004414316 -0.020953125 0.000911374 0.007160344 0.001777488 0.001281005 0.006281472 0.013264978 0.003355760 -0.001528005 0.018540851 0.004543768 0.006143077 -0.018794427 -0.004833324 0.007066405 0.004888385 0.001230802 -0.006414747 -0.000815646 -0.000736535 0.005387677 -0.007044136 -0.000258927 0.006739666 -0.003454337 -0.002084813 0.007852371 -0.002379146 0.001394441 0.005652775 -0.006942099 0.001666116 -0.000815930 0.000610759 -0.000596435 -0.001015440 -0.001542474 0.000682305 0.003096726 0.002903819 0.005260610 0.003926885 0.000529336 -0.007043053 -0.001138531 0.000802999 -0.000103217 -0.001827849 -0.006347392 0.000039509 0.000668366 0.004783246 -0.000095689 -0.001912243 -0.002414584 0.005665948 0.005239945 -0.001869441 -0.000589876 0.000906909 -0.004762305 -0.000896697 -0.000465242 -0.002011225 0.000505860 -0.001566613 0.004131734 0.000988542 -0.007729776 -0.000975515 -0.001663286 -0.007797148 -0.001327518 -0.000369411 0.020953125 0.006583204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.064712852953 -844.064751746087 -0.000038893134 -844.064751108062 0.000000638025 -844.064752165125 -0.000001057063 -844.064752178345 -0.000000013220 -844.064752182806 -0.000000004460 -844.064752182976 -0.000000000170 -844.064752183017 -0.000000000041 -844.064752183020 -0.000000000004 -844.064752183 9 8.400295440111e+02 -4.626420511210e+03 1.614538189201e+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 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 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0.30168 -0.04446 0.07542 -0.03178 0.02119 -0.10949 -0.16126 0.00567 -0.01471 0.00474 0.01685 0.00013 0.00402 0.00359 -0.00088 0.00042 -0.03658 0.00338 0.04546 -0.00373 0.00307 0.00624 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13242 0.85929 0.94781 0.91592 0.97432 1.15417 1.27579 0.21503 0.33946 0.43652 1.13242 0.85930 0.94748 0.91571 1.02437 1.32078 1.06030 0.27253 0.45642 0.26009 1.13242 0.85925 0.95421 0.91014 0.96539 1.23732 1.20147 0.18370 0.41490 0.40982 1.13242 0.85925 0.95423 0.91014 1.03738 1.29321 1.07336 0.27880 0.45031 0.27500 1.17437 0.81405 0.72768 0.46486 0.85821 0.86211 0.85349 -0.01288 -0.05248 -0.02613 1.17443 0.81403 0.74220 0.64133 0.71109 0.95258 0.91456 0.07012 0.25228 0.12775 1.17444 0.81402 0.74223 0.63869 0.71209 0.90374 0.96037 0.05631 0.13340 0.25306 1.17431 0.81421 0.72127 0.64676 0.85327 0.88613 0.91137 0.07364 0.15042 0.18055 1.17423 0.81428 0.72266 0.71520 0.94106 0.87365 0.89709 0.24980 0.15220 0.19365 1.17455 0.81393 0.75732 0.57006 0.88416 0.85915 0.74590 0.02979 0.13733 0.08258 1.17424 0.81436 0.72262 0.69842 0.89265 0.90398 0.90986 0.18799 0.19842 0.21959 1.17434 0.81392 0.75074 0.44598 0.88250 0.83382 0.88642 -0.14333 0.08570 -0.12444 1.17430 0.81404 0.74388 0.57812 0.89255 0.83981 0.90824 0.09720 0.23950 0.22207 1.17436 0.81406 0.74826 0.56992 0.91304 0.81116 0.89110 0.09016 0.19054 0.18546 1.17438 0.81391 0.77071 0.31430 0.88709 0.85781 0.81878 -0.06054 0.15189 0.05454 1.17439 0.81394 0.77208 0.32535 0.74865 0.87658 0.93548 -0.01104 0.14622 0.05431 1.17432 0.81414 0.74656 0.53532 0.90673 0.83711 0.88998 0.03732 0.22966 0.15493 1.17462 0.81399 0.77667 0.61860 0.83679 0.90718 0.74880 0.08146 0.16501 0.08206 0.51315 0.29817 0.51724 0.24470 0.51619 0.25001 0.51298 0.29875 0.51329 0.28126 0.51357 0.28918 0.51182 0.27837 0.51063 0.28663 0.50669 0.22950 0.51249 0.29699 0.51163 0.25885 0.51281 0.26507 0.51055 0.26898 0.50702 0.20647 0.51170 0.22251 0.51134 0.23933 0.51499 0.24608 0.51435 0.25568 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 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.250733 -0.249406 -0.268614 -0.264097 0.336716 -0.400370 -0.388351 -0.411922 -0.733846 -0.054751 -0.722141 0.394349 -0.509684 -0.388068 0.217118 0.164026 -0.326084 -0.205170 0.188675 0.238060 0.233796 0.188269 0.205449 0.197249 0.209809 0.202745 0.263819 0.190519 0.229513 0.222122 0.220469 0.286511 0.265788 0.249336 0.238928 0.229970 0.00000 1.00010763e+00 -3.61386077e-01 7.50744863e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5420 -0.9186 0.1908 2.7096 -87.2011 -107.5869 -106.3113 -4.4380 4.6176 -0.8756 13.1653 -7.2204 -5.9448 -4.4380 4.6176 -0.8756 -68.2679 -2.2095 -10.6185 -10.3411 -5.2581 -44.4698 -14.3371 7.9016 -2.6830 5.7833 -7095.5655 -462.7186 -725.8851 75.3319 212.7857 44.0115 -94.7571 -75.3954 -74.9180 -1373.0602 -1384.3826 -190.2664 -58.3357 -15.8536 -22.1306 0 -844.0647522 5.957E-9 2.588E-5 9.7880707,-5.3682254,-4.4198453,-3.2995761,3.4331,-0.6509905 C01 [X(C14H18O4)] 1.0001076 -0.3613861 0.0750745 @ -0.000063929 -0.000053616 -0.000057241 0.000014070 0.000000106 -0.000087142 0.000007914 -0.000003149 -0.000014279 0.000014595 0.000005960 0.000002558 -0.000037995 -0.000001532 0.000003397 0.000045648 0.000010633 0.000011424 0.000022070 0.000003745 0.000000044 0.000015850 -0.000006203 -0.000007749 -0.000006582 -0.000000789 -0.000025917 0.000005264 0.000077915 0.000107632 0.000007046 0.000013492 0.000010417 0.000006833 0.000056558 0.000107996 -0.000030990 -0.000035661 -0.000063224 0.000008892 -0.000048886 -0.000027344 0.000026146 -0.000009757 -0.000001185 0.000000134 0.000008931 0.000013885 -0.000041371 -0.000011225 -0.000010297 0.000014086 -0.000000147 0.000012830 -0.000000081 0.000003608 -0.000001570 -0.000000181 -0.000007862 -0.000004954 0.000004759 -0.000002877 0.000002480 -0.000002090 0.000001169 0.000005503 0.000001617 0.000006406 0.000004415 -0.000002535 0.000004893 0.000010926 0.000002352 0.000011254 0.000004969 0.000003231 0.000000175 0.000009532 0.000000272 0.000000569 0.000004353 -0.000009134 -0.000020528 -0.000011997 -0.000001073 0.000012010 0.000000505 -0.000006427 -0.000001498 0.000003585 0.000000284 0.000004952 -0.000008574 0.000009157 0.000002452 0.000007643 0.000012456 0.000006425 -0.000003836 -0.000000870 0.000001756 0.000000825 -0.000003854 -0.000011758 0.000003953 -0.000015563 -0.000017523 -0.000003562 232.1473999999999 AuxInfo=1/0/N:11,9,8,14,17,13,6,7,18,12,16,15,10,5,1,2,4,3/E:(7,8)(15,16)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:36OOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s2;s8;s10;s12;s12;s3s13;s4s15;s14s16;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000240139 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:11,9,8,14,17,13,6,7,18,12,16,15,10,5,1,2,4,3/E:(7,8)(15,16)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:36OOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s2;s8;s10;s12;s12;s3s13;s4s15;s14s16;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11793.inp" -scrdir="/scratch/" chk=000240139-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 000240139 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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| 0.000227 0.000067 0.082932 0.026306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.780711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.7880175421 216 504 216 67 67 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 0 232.1473999999999 AuxInfo=1/0/N:11,9,8,14,17,13,6,7,18,12,16,15,10,5,1,2,4,3/E:(7,8)(15,16)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:36OOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s2;s8;s10;s12;s12;s3s13;s4s15;s14s16;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418176 0.000000 6.134679 5.159614 0.000000 6.392842 6.318107 2.398179 0.000000 2.509603 2.513071 7.580243 8.413905 0.000000 1.478938 2.869314 7.404982 7.836728 1.554482 0.000000 2.861789 1.476942 6.590622 7.770698 1.555952 2.492414 0.000000 3.865552 3.843117 8.990367 9.897151 1.557291 2.550764 2.513805 0.000000 3.041138 3.032469 7.680429 8.469812 1.546836 2.547679 2.535615 2.577096 0.000000 1.462341 1.463274 5.054285 5.707211 2.904617 2.411929 2.406354 4.259522 3.608281 0.000000 4.560370 5.126038 10.187147 10.864668 2.627018 3.148598 3.944404 1.545632 3.143395 5.330681 0.000000 2.426123 2.426057 3.764558 4.194634 4.304381 3.747399 3.742650 5.735426 4.692219 1.514594 6.752897 0.000000 3.701092 2.771424 2.525389 3.650435 5.123898 4.899702 4.215121 6.531061 5.406165 2.534792 7.706565 1.424367 0.000000 2.789521 3.703820 4.188458 3.765270 5.136683 4.232700 4.898655 6.556999 5.433918 2.535064 7.349289 1.415445 2.471994 0.000000 4.784793 4.142215 1.421797 2.325358 6.440293 6.108461 5.599799 7.883377 6.600530 3.791185 9.001870 2.399863 1.394069 2.781497 0.000000 4.981509 4.999625 2.323814 1.420079 7.024713 6.419438 6.430367 8.500278 7.147675 4.303785 9.458328 2.789776 2.456928 2.401021 1.411337 0.000000 4.186973 4.863265 3.648607 2.529954 6.499147 5.644347 6.174435 7.949724 6.670698 3.852685 8.744463 2.473568 2.889647 1.421346 2.452265 1.396491 0.000000 6.978196 6.377353 1.485207 1.487544 8.684815 8.355669 7.841901 10.151016 8.691683 6.084202 11.248019 4.645353 3.669195 4.643118 2.304470 2.303255 3.672022 0.000000 2.126082 3.294404 7.714393 8.157067 2.199495 1.114788 2.783308 2.709667 3.513426 2.687052 3.367586 4.064263 5.206448 4.544825 6.427071 6.742963 5.958171 8.700216 0.000000 2.055571 3.845451 8.171226 8.375938 2.215956 1.101329 3.476166 2.919391 2.761606 3.325916 2.947373 4.480541 5.721024 4.697236 6.833234 6.979406 6.059939 9.007561 1.806821 0.000000 3.841727 2.061105 6.859270 8.282456 2.210678 3.473469 1.102758 2.848800 2.737124 3.327710 4.294849 4.485644 4.685317 5.729374 6.038001 7.011154 6.917537 8.175345 3.823737 4.357195 0.000000 3.285090 2.122982 6.894612 8.087340 2.201395 2.782697 1.114642 2.675747 3.504870 2.678823 4.155586 4.056473 4.532656 5.195191 5.918905 6.750553 6.482086 8.180981 2.608924 3.826804 1.807181 0.000000 4.661231 4.114904 9.243149 10.369167 2.174544 3.498510 2.700429 1.109690 2.821849 4.851679 2.174296 6.281885 6.883779 7.244740 8.252364 9.006934 8.596574 10.476032 3.712241 3.925647 2.582135 2.935786 0.000000 4.086585 4.046409 9.090285 10.009854 2.185296 2.766721 2.702626 1.110806 3.524129 4.306498 2.175238 5.820937 6.619487 6.651442 7.985285 8.609916 8.055698 10.283062 2.459582 3.282305 3.174917 2.386418 1.775333 0.000000 3.404978 4.000288 8.479786 9.038472 2.205015 2.789179 3.509990 2.895321 1.104714 4.312204 2.881302 5.349538 6.212728 5.863527 7.335746 7.719789 7.091497 9.384917 3.788223 2.547270 3.792787 4.371584 3.284950 3.897910 0.000000 4.053404 3.493958 8.102492 9.120588 2.197170 3.516135 2.829930 2.791749 1.106623 4.387523 3.415352 5.447860 5.950324 6.325664 7.155747 7.844939 7.512745 9.186226 4.365273 3.785868 2.583538 3.808622 2.585499 3.800533 1.789653 0.000000 2.724626 2.645523 6.776282 7.510268 2.187542 2.811889 2.731018 3.528552 1.102678 3.183236 4.179337 3.977531 4.617940 4.689780 5.713395 6.231329 5.820644 7.719985 3.848824 3.101559 2.973773 3.787006 3.790234 4.350491 1.785319 1.791954 0.000000 2.093567 2.092917 5.516574 6.190631 3.210916 2.602316 2.595351 4.268591 4.280445 1.121420 5.393843 2.198690 3.088072 3.078781 4.310428 4.820861 4.358947 6.584732 2.383975 3.589488 3.587711 2.372795 4.913045 4.023515 4.966156 5.020408 4.077595 0.000000 4.828478 5.383564 10.348768 11.003741 2.916300 3.578389 4.318536 2.206155 2.846323 5.691072 1.104242 7.016315 7.935493 7.581160 9.185915 9.625101 8.927730 11.364339 4.077355 3.227451 4.530259 4.771171 2.543260 3.107516 2.327701 2.991031 3.893982 5.953308 0.000000 4.268491 5.331672 10.210787 10.660657 2.924135 2.858340 4.322507 2.210749 3.544485 5.229968 1.105311 6.602115 7.705103 7.008751 8.943718 9.249296 8.400677 11.183657 2.973067 2.389373 4.898214 4.456616 3.110191 2.553125 3.131636 4.092092 4.440550 5.239069 1.786556 0.000000 5.579413 6.003243 11.122295 11.874001 3.568546 4.130891 4.703619 2.189817 4.140822 6.261286 1.105211 7.723418 8.639338 8.357502 9.963710 10.463503 9.764647 12.228988 4.157050 3.965746 4.942637 4.754344 2.500807 2.497120 3.908681 4.234404 5.208005 6.206008 1.782040 1.780735 0.000000 4.065142 2.437486 2.852709 4.507829 4.945154 5.030057 3.789055 6.255079 5.257920 2.749286 7.558672 2.193795 1.091484 3.461813 2.183287 3.455479 3.981008 4.223583 5.313293 5.954291 4.053778 4.092436 6.449069 6.334439 6.191999 5.624208 4.558286 3.210533 7.797752 7.703219 8.426442 0.000000 2.429450 4.043621 5.280886 4.690195 4.933040 3.778839 5.001323 6.267393 5.275414 2.717557 6.868006 2.164736 3.450195 1.092957 3.873938 3.399131 2.182170 5.680519 4.070035 4.044837 5.936101 5.270064 7.077549 6.358338 5.527162 6.273645 4.655711 3.164851 7.115218 6.390348 7.874806 4.349255 0.000000 4.836227 5.837811 4.499464 2.844705 7.260278 6.265645 7.087439 8.684290 7.395503 4.734970 9.348400 3.469412 3.982382 2.201152 3.447469 2.176501 1.092758 4.217531 6.565931 6.532511 7.877330 7.386067 9.400799 8.793128 7.690395 8.295478 6.559815 5.194289 9.513084 8.904048 10.376175 5.073740 2.539385 0.000000 7.857344 7.191863 2.117786 2.118908 9.557109 9.211906 8.630154 10.983379 9.657320 6.884255 12.128357 5.469136 4.452596 5.467061 3.127550 3.126047 4.456207 1.100602 9.468082 9.904465 8.956943 8.872389 11.300580 11.040465 10.381938 10.139593 8.716438 7.260366 12.299922 12.058475 13.082334 4.922867 6.494347 4.914693 0.000000 7.362967 6.735689 2.122789 2.122595 8.980590 8.743840 8.203202 10.481226 8.797618 6.569827 11.534137 5.160455 4.195867 5.157836 2.924052 2.921874 4.196783 1.107097 9.207988 9.337968 8.451918 8.668429 10.754944 10.721082 9.457402 9.232586 7.769877 7.207917 11.546876 11.512711 12.540182 4.685469 6.162935 4.680123 1.842079 0.000000 C14H18O4 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 0 232.1473999999999 AuxInfo=1/0/N:11,9,8,14,17,13,6,7,18,12,16,15,10,5,1,2,4,3/E:(7,8)(15,16)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:36OOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s2;s8;s10;s12;s12;s3s13;s4s15;s14s16;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4118060 0.1683251 0.1580160 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= 9032 LenP2D= 29379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.22D-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= 205 206 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.783637891660 -843.850254247567 -0.066616355907 -844.038824127616 -0.188569880049 -844.046071583226 -0.007247455610 -844.063662484770 -0.017590901543 -844.064679232147 -0.001016747377 -844.064744553840 -0.000065321693 -844.064751045544 -0.000006491704 -844.064741909381 0.000009136163 -844.064741718998 0.000000190383 -844.064742249342 -0.000000530345 -844.064742336326 -0.000000086984 -844.064742345857 -0.000000009531 -844.064742346245 -0.000000000388 -844.064742346296 -0.000000000051 -844.064742346275 0.000000000021 -844.064742346 16 8.400294963086e+02 -4.626420502859e+03 1.614538246662e+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=279754493. 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= 9.98D-15 1.00D-09 XBig12= 3.23D+02 1.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.24D+02 2.79D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 6.83D-01 7.58D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 6.05D-04 2.27D-03. 70 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 8.47D-08 2.55D-05. 4 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 4.67D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 9.16D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.067 -6.474 148.750 10.283 1.559 106.868 353.223 -11.443 302.399 26.759 8.388 175.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2398.600S Fri Feb 2 04:07:12 2018 -18.80620 -18.80513 -18.77063 -18.77018 -10.01324 -9.99889 -9.96478 -9.96397 -9.94693 -9.94643 -9.92026 -9.91436 -9.91062 -9.90773 -9.90509 -9.90263 -9.89129 -9.87888 -1.02321 -0.97450 -0.93928 -0.91092 -0.78570 -0.75680 -0.70481 -0.68370 -0.67022 -0.63761 -0.61938 -0.61148 -0.59260 -0.56006 -0.55550 -0.53666 -0.49396 -0.47069 -0.46353 -0.46137 -0.45187 -0.43661 -0.42928 -0.42061 -0.41240 -0.40071 -0.39516 -0.38712 -0.38002 -0.35837 -0.35232 -0.35084 -0.34380 -0.33818 -0.33059 -0.32335 -0.31973 -0.31401 -0.31160 -0.30322 -0.30195 -0.28919 -0.27265 -0.27040 -0.26928 -0.22275 -0.21706 -0.21252 -0.18048 -0.03544 -0.02815 0.03202 0.04932 0.05594 0.05966 0.07333 0.07859 0.09236 0.10409 0.10536 0.10683 0.11438 0.12165 0.12470 0.13350 0.13586 0.14068 0.14416 0.15250 0.15817 0.16456 0.17115 0.17366 0.17752 0.18190 0.18584 0.19320 0.19828 0.20292 0.20794 0.21318 0.22397 0.22669 0.23449 0.23949 0.24031 0.24940 0.25614 0.26306 0.27007 0.27764 0.29181 0.29492 0.29972 0.30945 0.31352 0.32754 0.33247 0.34147 0.34428 0.35243 0.35906 0.36490 0.36985 0.37680 0.38495 0.39208 0.39947 0.40472 0.41184 0.41548 0.42184 0.42410 0.43570 0.44893 0.45506 0.46759 0.47961 0.48336 0.50601 0.51152 0.52300 0.52850 0.54927 0.56897 0.59416 0.60792 0.61354 0.63213 0.64550 0.65645 0.71462 0.74095 0.75302 0.77298 0.79466 0.81132 0.82785 0.84303 0.84685 0.86627 0.89520 0.91813 0.92567 0.93749 0.94135 0.95388 0.96247 0.97761 0.99185 1.00073 1.02178 1.03188 1.04964 1.05999 1.06639 1.07570 1.08374 1.09746 1.10370 1.12405 1.14157 1.14582 1.17076 1.17860 1.19254 1.19866 1.22040 1.24594 1.27177 1.29500 1.32624 1.34924 1.37785 1.44502 1.46185 1.73915 1.75265 1.76879 1.81458 22.30862 22.45389 22.46387 22.51990 22.56600 22.58202 22.58509 22.59762 22.64514 22.64828 22.66693 22.68048 22.71473 22.78318 41.53128 41.54245 41.54824 41.55942 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 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.250810 -0.249516 -0.268584 -0.264071 0.336519 -0.400425 -0.388386 -0.411861 -0.733745 -0.054281 -0.722158 0.394185 -0.509669 -0.388062 0.217087 0.164111 -0.326032 -0.205358 0.188676 0.238116 0.233795 0.188241 0.205480 0.197238 0.209819 0.202742 0.263819 0.190430 0.229521 0.222125 0.220459 0.286529 0.265762 0.249309 0.238977 0.230018 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 O O O C C C C C C C C C C C C C C -0.250810 -0.249516 -0.268584 -0.264071 0.336519 0.026367 0.033650 -0.009144 -0.057364 0.136150 -0.050053 0.394185 -0.223141 -0.122300 0.217087 0.164111 -0.076723 0.263637 0.00000 -1.00573709e+00 -1.04985924e-01 -3.37599148e-01 2.34066811e+02 -6.47441906e+00 1.48750390e+02 1.02834196e+01 1.55939248e+00 1.06868098e+02 -6.1152 -0.0006 0.0004 0.0006 5.4318 10.9668 26.2898 40.8408 69.6552 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 25.1787 40.5711 69.6513 84.7161 92.2808 123.3063 173.1353 187.7957 203.4234 212.4003 221.3056 238.5195 263.4109 309.6082 330.4185 332.7621 358.6938 405.0222 412.2181 421.9027 453.8733 489.6198 514.8853 546.6429 578.8099 611.7329 650.8864 678.1525 715.6283 760.3682 771.8930 775.8058 794.7287 822.5053 841.7006 871.4973 885.3539 899.3407 918.5987 926.2798 933.1061 949.5115 950.6099 959.4365 968.4511 978.3086 1013.4514 1034.8317 1058.4982 1064.5524 1066.9880 1073.1007 1128.9568 1133.1082 1171.6034 1178.6240 1186.2403 1198.9989 1238.1206 1249.5454 1260.4609 1266.6149 1317.2645 1326.7619 1334.8568 1345.6765 1352.6737 1359.4840 1362.6539 1388.5476 1394.2094 1395.9910 1441.7507 1450.2819 1454.5990 1466.0155 1473.6718 1478.9981 1479.4579 1486.0158 1486.6511 1492.8518 1612.7204 1632.1633 2843.2421 2920.3290 2929.4702 2955.3080 2981.7069 2985.4741 2993.4497 3006.6961 3070.0565 3073.1598 3075.8662 3085.0721 3087.9281 3100.8973 3108.1376 3167.4781 3186.0847 3195.4791 4.0995 4.5688 2.5909 3.3610 2.4187 3.8032 1.9865 1.3668 3.5936 4.6220 2.9408 3.8843 1.6900 3.8142 4.2543 3.2150 2.4699 2.1172 2.9905 2.8580 4.0769 6.0663 3.9480 5.8064 5.3952 4.9201 6.1533 8.9152 4.9255 3.6278 1.5806 2.9779 2.2997 2.1662 5.8505 2.2448 2.1763 2.9321 2.0754 1.9160 3.1303 1.7051 3.7495 1.7983 2.6385 3.2631 1.9946 2.4031 3.8090 1.9075 2.3008 1.5020 1.0862 1.3088 2.2381 1.7028 1.6472 1.4756 1.4232 3.6773 1.3121 1.5543 1.1947 1.6032 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