Gaussian 09 GINC-KIMIK2030 CBGUSER 000295197 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.6837999999998 0 1 AuxInfo=1/0/N:22,19,20,14,16,15,17,23,9,11,10,12,24,18,13,5,6,21,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s1s13;s13;s18;s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31893.inp" -scrdir="/scratch/" chk=000295197.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 000295197 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 23 23 24 21 7 7 8 26 5 6 7 25 9 11 10 12 13 18 14 27 15 28 16 29 17 30 21 22 19 31 20 32 19 33 20 34 23 35 36 37 24 38 39 40 24 41 42 1.7305 1.215 1.4099 1.4314 1.0281 1.517 1.517 1.5382 1.1246 1.4036 1.4017 1.4017 1.4036 1.4219 1.406 1.3975 1.0876 1.3971 1.0943 1.3971 1.0943 1.3975 1.0876 1.4007 1.4927 1.3984 1.0888 1.3984 1.0893 1.3984 1.0893 1.3984 1.0888 1.3951 1.0974 1.0882 1.0882 1.3949 1.1029 1.1029 1.097 1.3966 1.0907 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 8 5 5 5 6 6 7 4 4 9 4 4 10 2 2 3 3 3 13 5 5 14 6 6 15 5 5 16 6 6 17 8 8 21 9 9 19 10 10 20 11 11 19 12 12 20 8 8 23 14 14 16 15 15 17 1 1 13 13 13 13 38 38 39 18 18 24 21 21 23 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 8 26 26 6 7 25 7 25 25 9 11 11 10 12 12 3 4 4 13 18 18 14 27 27 15 28 28 16 29 29 17 30 30 21 22 22 19 31 31 20 32 32 19 33 33 20 34 34 23 35 35 16 36 36 17 37 37 13 24 24 38 39 40 39 40 40 24 41 41 23 42 42 126.5727 118.6637 114.7636 110.3379 110.7261 107.8437 110.7329 107.8411 109.2621 118.8123 121.4532 119.727 121.4552 118.8105 119.7268 122.5043 124.2714 113.2243 118.2208 121.5701 120.209 119.9831 120.4806 119.5347 120.017 119.9498 120.0314 120.0171 119.9491 120.032 119.9832 120.4804 119.5348 117.1918 123.6489 119.1593 120.2277 119.8026 119.9696 120.2585 119.7056 120.0358 120.2584 119.706 120.0356 120.2277 119.803 119.9692 120.3636 120.0862 119.5502 119.7861 120.1036 120.1102 119.7861 120.1108 120.1031 118.662 118.0679 123.2701 110.8329 110.8274 114.1856 106.6823 106.9665 106.967 120.6304 119.5401 119.8295 118.3351 120.7066 120.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 8 26 26 7 7 26 26 6 6 7 7 25 25 5 5 7 7 25 25 5 5 6 6 25 25 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 3 3 18 18 3 3 13 13 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 8 8 22 22 8 8 8 21 21 21 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 8 8 35 35 1 1 13 13 18 18 41 41 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 2 4 2 4 13 18 13 18 9 11 9 11 9 11 10 12 10 12 10 12 2 3 2 3 2 3 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 21 22 21 22 23 35 23 35 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 1 24 1 24 38 39 40 38 39 40 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 37 24 41 24 41 23 42 23 42 21 42 21 42 0.0081 -179.9927 179.9802 -0.0205 179.9064 -0.1017 -0.0667 179.9253 100.8668 -78.1382 -136.1818 44.8131 -16.6869 164.3081 78.1502 -100.8535 -44.7972 136.199 -164.2946 16.7017 -61.3877 118.613 61.3344 -118.6649 179.9738 -0.0254 -179.2239 0.313 -0.2013 179.3356 179.2872 -1.1995 0.2911 179.8044 -179.2858 1.2002 -0.2911 -179.805 179.2225 -0.315 0.2011 -179.3363 179.9877 -0.0169 -0.0043 179.991 -179.9881 0.0173 0.0037 -179.9909 0.0073 179.9332 -179.534 0.3919 0.1876 -179.8471 179.7012 -0.3335 -0.1876 179.847 -179.7004 0.3342 -0.0072 -179.9329 179.5346 -0.391 179.9984 0.0018 0.0028 -179.9937 120.9018 -120.8447 0.0268 -59.1029 59.1506 -179.9779 0.0973 -179.9584 -179.8284 0.1159 0.007 179.951 -179.9582 -0.0142 -0.0071 -179.9514 179.9582 0.0139 -0.0973 179.9587 179.8282 -0.1157 -0.0003 180.0 179.9944 -0.0053 -179.9952 0.0035 0.0014 -179.9999 -0.0022 179.9991 179.9975 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14385 LenP2D= 44887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.73D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00303 0.00428 0.00835 0.01178 0.01407 0.01486 0.01489 0.01542 0.01633 0.01730 0.01893 0.02044 0.02073 0.02075 0.02077 0.02092 0.02094 0.02098 0.02104 0.02109 0.02110 0.02112 0.02114 0.02114 0.02116 0.02118 0.02120 0.02139 0.02142 0.02145 0.02149 0.02165 0.02549 0.03701 0.06248 0.06338 0.06777 0.06853 0.07382 0.14886 0.15464 0.15978 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16015 0.16048 0.16077 0.16303 0.17685 0.20336 0.21804 0.21991 0.21999 0.22050 0.22143 0.22211 0.23314 0.23678 0.23728 0.24215 0.24955 0.25174 0.26198 0.26537 0.27488 0.29297 0.29474 0.30750 0.31681 0.32519 0.33281 0.33361 0.33731 0.33798 0.33919 0.34527 0.34743 0.34867 0.34892 0.34904 0.34952 0.34976 0.35008 0.35035 0.35069 0.35092 0.36341 0.37665 0.38985 0.41502 0.41598 0.41734 0.42032 0.42466 0.43007 0.43672 0.43814 0.45005 0.45363 0.45526 0.45591 0.45844 0.45885 0.46017 0.46156 0.46234 0.46721 0.51998 0.61883 0.63791 1.25601 RFO step: Lambda=-3.15962055D-06. 1 2 0.00144725 0.00000076 0.00000830 0.00000829 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.46890 2.39321 2.63689 2.69482 1.92752 2.91288 2.91262 2.92755 2.09306 2.67966 2.68057 2.68010 2.67936 2.71435 2.68632 2.67051 2.07448 2.66880 2.06743 2.66907 2.06766 2.67069 2.07453 2.67321 2.87201 2.67071 2.07095 2.67302 2.07096 2.67279 2.07099 2.67063 2.07094 2.65978 2.06063 2.07073 2.07074 2.65585 2.08796 2.08783 2.08436 2.66733 2.06882 2.06514 2.25747 2.01096 2.01475 1.96838 1.94360 1.85699 1.94017 1.85639 1.89268 2.07308 2.13550 2.07436 2.13286 2.07518 2.07496 2.16447 2.13881 1.97991 2.06185 2.11251 2.10882 2.10946 2.08831 2.08539 2.09928 2.08569 2.09794 2.09934 2.08609 2.09747 2.10904 2.08869 2.08543 2.02760 2.16751 2.08807 2.09408 2.09202 2.09708 2.10387 2.08641 2.09290 2.10416 2.08613 2.09290 2.09398 2.09208 2.09712 2.09507 2.07322 2.11489 2.08496 2.09849 2.09973 2.08523 2.09956 2.09839 2.06926 2.04452 2.16940 1.93023 1.93002 1.99877 1.86161 1.86852 1.86823 2.10925 2.08656 2.08737 2.05621 2.10407 2.12290 -0.00390 3.13862 3.13549 -0.00518 3.14095 -0.00197 0.00157 -3.14135 1.77488 -1.34211 -2.31301 0.85318 -0.25386 2.91233 1.27807 -1.84292 -0.91907 2.24312 -2.97602 0.18617 -1.12311 2.01757 1.08773 -2.05478 3.12256 -0.01995 -3.11433 0.01926 0.00353 3.13713 3.11772 -0.04957 0.00075 3.11664 -3.11965 0.04678 0.00134 -3.11541 3.11674 -0.01706 -0.00494 -3.13874 3.14011 -0.00092 -0.00016 -3.14118 -3.13982 0.00098 0.00041 3.14121 -0.00374 3.13975 -3.13735 0.00614 0.00335 -3.13734 3.11993 -0.02076 -0.00484 3.13646 -3.12057 0.02074 0.00385 -3.13935 3.13767 -0.00553 3.14121 -0.00020 -0.00092 3.14085 2.10865 -2.11638 -0.00414 -1.03236 1.02580 3.13804 -0.00036 -3.13983 3.13933 -0.00014 -0.00446 3.13940 3.13622 -0.00310 0.00463 -3.13909 -3.13667 0.00279 0.00088 3.14021 -3.13910 0.00023 -0.00031 3.14125 -3.14109 0.00047 -3.14112 0.00057 0.00030 -3.14120 -0.00003 3.14146 3.14159 -0.00010 -0.00003 0.00034 -0.00012 -0.00006 0.00001 0.00007 0.00004 -0.00007 0.00000 -0.00006 -0.00009 0.00002 -0.00003 -0.00005 0.00003 -0.00009 -0.00001 -0.00010 -0.00013 -0.00002 -0.00002 0.00000 -0.00003 -0.00007 0.00008 -0.00003 -0.00003 -0.00007 -0.00002 -0.00010 -0.00001 -0.00012 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00006 -0.00003 -0.00003 -0.00003 -0.00013 -0.00001 0.00000 0.00002 -0.00008 0.00006 0.00004 -0.00015 0.00003 0.00018 -0.00013 0.00003 -0.00007 0.00005 0.00001 0.00006 0.00000 -0.00006 0.00001 -0.00010 0.00009 0.00007 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00006 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00001 0.00004 0.00006 -0.00010 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 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0.00003 0.00008 0.00003 0.00014 -0.00007 0.00002 0.00001 0.00038 0.00003 0.00004 0.00001 -0.00025 0.00001 0.00012 -0.00027 0.00003 0.00024 -0.00184 0.00066 0.00073 -0.00053 0.00067 0.00047 -0.00043 0.00040 -0.00003 -0.00084 0.00068 0.00012 -0.00018 0.00046 -0.00029 0.00022 -0.00005 -0.00017 0.00008 -0.00003 -0.00005 -0.00007 0.00015 -0.00006 -0.00008 -0.00016 0.00026 -0.00006 0.00003 0.00003 0.00069 -0.00006 -0.00064 0.00000 -0.00002 0.00002 0.00004 -0.00009 0.00006 0.00010 -0.00008 -0.00003 -0.00006 0.00004 0.00001 -0.00009 0.00047 -0.00037 -0.00008 0.00001 0.00007 0.00003 -0.00001 -0.00002 0.00062 0.00044 -0.00106 0.00004 0.00006 0.00033 -0.00003 -0.00020 -0.00025 0.00006 -0.00007 0.00002 0.00058 -0.00034 -0.00023 -0.00003 0.00114 -0.00036 0.00082 -0.00009 -0.00025 0.00024 0.00008 -0.00952 -0.00689 -0.01115 -0.00852 -0.00980 -0.00716 -0.00115 0.00094 -0.00017 0.00193 -0.00085 0.00125 -0.00335 -0.00450 -0.00569 -0.00684 -0.00489 -0.00605 0.00150 0.00141 -0.00104 -0.00113 -0.00193 -0.00116 0.00071 0.00148 0.00145 0.00044 -0.00064 -0.00165 -0.00163 -0.00208 0.00041 -0.00004 -0.00010 0.00002 0.00006 0.00018 0.00001 0.00001 -0.00016 -0.00016 0.00067 0.00024 0.00076 0.00034 0.00056 -0.00013 0.00159 0.00090 -0.00002 -0.00004 -0.00079 -0.00082 -0.00010 -0.00009 0.00036 0.00036 0.00008 0.00006 -0.00004 -0.00005 -0.00034 -0.00031 -0.00035 -0.00022 -0.00018 -0.00023 0.00004 -0.00041 0.00046 0.00002 -0.00024 -0.00030 0.00045 0.00039 -0.00036 0.00009 -0.00034 0.00011 0.00001 0.00007 0.00000 0.00006 0.00014 0.00004 0.00013 0.00004 -0.00010 -0.00004 -0.00009 -0.00003 -0.00002 -0.00007 0.00008 0.00002 -0.00017 -0.00015 0.00008 -0.00005 -0.00001 -0.00003 -0.00009 0.00027 -0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00005 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00008 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00015 0.00007 0.00008 0.00032 -0.00014 0.00004 -0.00034 -0.00004 0.00018 -0.00001 0.00007 -0.00006 -0.00005 0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00004 -0.00001 0.00001 0.00009 -0.00010 0.00003 0.00006 -0.00009 0.00002 -0.00001 -0.00001 0.00006 -0.00009 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00007 -0.00005 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00010 0.00004 -0.00013 0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00008 -0.00004 -0.00004 0.00005 0.00022 -0.00005 0.00013 -0.00010 -0.00015 0.00000 -0.00006 -0.00042 -0.00032 -0.00074 -0.00064 -0.00057 -0.00047 -0.00141 -0.00121 -0.00120 -0.00101 -0.00121 -0.00101 -0.00101 -0.00118 -0.00096 -0.00113 -0.00109 -0.00127 -0.00002 -0.00011 -0.00012 -0.00021 -0.00001 -0.00022 0.00009 -0.00012 -0.00003 0.00002 -0.00022 -0.00017 -0.00003 0.00007 0.00016 0.00026 -0.00007 -0.00005 -0.00001 0.00000 0.00004 0.00008 -0.00001 0.00003 0.00005 -0.00004 0.00014 0.00005 0.00013 0.00005 0.00008 0.00001 0.00000 -0.00012 0.00021 0.00009 0.00001 -0.00001 -0.00010 -0.00011 0.00001 0.00003 0.00000 0.00002 -0.00008 -0.00006 -0.00009 -0.00007 -0.00005 -0.00007 0.00004 0.00000 0.00014 0.00010 0.00004 -0.00001 0.00011 0.00006 -0.00007 -0.00003 0.00005 0.00009 -0.00011 -0.00005 -0.00009 -0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 3.46873 2.39306 2.63697 2.69477 1.92751 2.91285 2.91253 2.92782 2.09301 2.67967 2.68058 2.68009 2.67939 2.71430 2.68629 2.67051 2.07449 2.66879 2.06743 2.66908 2.06765 2.67070 2.07453 2.67329 2.87201 2.67071 2.07096 2.67304 2.07096 2.67279 2.07099 2.67063 2.07095 2.65980 2.06064 2.07073 2.07074 2.65590 2.08797 2.08785 2.08439 2.66730 2.06882 2.06516 2.25732 2.01103 2.01483 1.96870 1.94346 1.85704 1.93983 1.85635 1.89286 2.07307 2.13556 2.07430 2.13281 2.07525 2.07494 2.16447 2.13882 1.97990 2.06184 2.11249 2.10885 2.10950 2.08828 2.08538 2.09929 2.08579 2.09784 2.09937 2.08615 2.09738 2.10906 2.08868 2.08542 2.02766 2.16741 2.08811 2.09408 2.09202 2.09709 2.10387 2.08640 2.09291 2.10417 2.08612 2.09290 2.09396 2.09210 2.09713 2.09505 2.07329 2.11485 2.08494 2.09850 2.09974 2.08523 2.09956 2.09839 2.06936 2.04456 2.16927 1.93026 1.93004 1.99877 1.86160 1.86850 1.86820 2.10925 2.08656 2.08738 2.05629 2.10403 2.12286 -0.00386 3.13885 3.13543 -0.00505 3.14085 -0.00212 0.00157 -3.14141 1.77446 -1.34243 -2.31375 0.85254 -0.25443 2.91186 1.27666 -1.84413 -0.92028 2.24212 -2.97723 0.18516 -1.12412 2.01639 1.08677 -2.05592 3.12147 -0.02121 -3.11435 0.01915 0.00342 3.13692 3.11771 -0.04979 0.00083 3.11652 -3.11968 0.04680 0.00112 -3.11559 3.11671 -0.01699 -0.00478 -3.13848 3.14004 -0.00097 -0.00017 -3.14118 -3.13978 0.00106 0.00039 3.14123 -0.00369 3.13971 -3.13721 0.00619 0.00348 -3.13729 3.12001 -0.02076 -0.00484 3.13635 -3.12036 0.02083 0.00385 -3.13936 3.13757 -0.00565 3.14123 -0.00017 -0.00092 3.14087 2.10857 -2.11644 -0.00422 -1.03243 1.02575 3.13797 -0.00032 -3.13982 3.13946 -0.00004 -0.00442 3.13938 3.13634 -0.00304 0.00456 -3.13912 -3.13662 0.00288 0.00078 3.14016 -3.13919 0.00019 -0.00029 3.14127 -3.14111 0.00045 -3.14112 0.00057 0.00028 -3.14121 -0.00004 3.14145 3.14159 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000053 0.005540 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.939689e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 23 23 24 21 7 7 8 26 5 6 7 25 9 11 10 12 13 18 14 27 15 28 16 29 17 30 21 22 19 31 20 32 19 33 20 34 23 35 36 37 24 38 39 40 24 41 42 1.8357 1.2664 1.3954 1.426 1.02 1.5414 1.5413 1.5492 1.1076 1.418 1.4185 1.4182 1.4179 1.4364 1.4215 1.4132 1.0978 1.4123 1.094 1.4124 1.0942 1.4133 1.0978 1.4146 1.5198 1.4133 1.0959 1.4145 1.0959 1.4144 1.0959 1.4132 1.0959 1.4075 1.0904 1.0958 1.0958 1.4054 1.1049 1.1048 1.103 1.4115 1.0948 1.0928 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 8 5 5 5 6 6 7 4 4 9 4 4 10 2 2 3 3 3 13 5 5 14 6 6 15 5 5 16 6 6 17 8 8 21 9 9 19 10 10 20 11 11 19 12 12 20 8 8 23 14 14 16 15 15 17 1 1 13 13 13 13 38 38 39 18 18 24 21 21 23 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 8 26 26 6 7 25 7 25 25 9 11 11 10 12 12 3 4 4 13 18 18 14 27 27 15 28 28 16 29 29 17 30 30 21 22 22 19 31 31 20 32 32 19 33 33 20 34 34 23 35 35 16 36 36 17 37 37 13 24 24 38 39 40 39 40 40 24 41 41 23 42 42 129.3436 115.2197 115.4366 112.7799 111.3598 106.3979 111.1635 106.3635 108.4426 118.7786 122.3549 118.8518 122.204 118.8993 118.8864 124.0149 122.5446 113.4405 118.1354 121.0378 120.8267 120.863 119.6516 119.4838 120.28 119.5015 120.2032 120.2833 119.524 120.1762 120.8388 119.6731 119.4866 116.1731 124.189 119.6378 119.9817 119.8641 120.1541 120.5427 119.5427 119.9146 120.5596 119.5263 119.9141 119.9762 119.8674 120.1563 120.0388 118.7867 121.1744 119.4596 120.2348 120.3055 119.475 120.296 120.2288 118.56 117.1423 124.2976 110.5939 110.5818 114.521 106.6626 107.0583 107.0416 120.8513 119.5511 119.5976 117.8124 120.5543 121.6333 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 8 8 26 26 7 7 26 26 6 6 7 7 25 25 5 5 7 7 25 25 5 5 6 6 25 25 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 3 3 18 18 3 3 13 13 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 8 8 22 22 8 8 8 21 21 21 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 8 8 35 35 1 1 13 13 18 18 41 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 2 4 2 4 13 18 13 18 9 11 9 11 9 11 10 12 10 12 10 12 2 3 2 3 2 3 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 21 22 21 22 23 35 23 35 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 1 24 1 24 38 39 40 38 39 40 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 37 24 41 24 41 23 42 23 42 21 42 21 -0.2236 179.8298 179.6501 -0.2966 179.9634 -0.1128 0.09 -179.9862 101.693 -76.8975 -132.5259 48.8836 -14.545 166.8645 73.2279 -105.5916 -52.659 128.5215 -170.5135 10.667 -64.3492 115.5983 62.3221 -117.7304 178.9097 -1.1428 -178.4381 1.1037 0.2024 179.7443 178.6322 -2.8403 0.0427 178.5702 -178.7428 2.6804 0.0769 -178.5 178.5763 -0.9776 -0.2829 -179.8368 179.9151 -0.0525 -0.009 -179.9765 -179.8984 0.0561 0.0234 179.9779 -0.2143 179.8945 -179.7569 0.3519 0.1919 -179.7565 178.7587 -1.1897 -0.2774 179.7061 -178.7952 1.1883 0.2204 -179.8718 179.7752 -0.317 179.9783 -0.0115 -0.0526 179.9576 120.8167 -121.2597 -0.2369 -59.1498 58.7738 179.7965 -0.0207 -179.8988 179.8701 -0.0079 -0.2557 179.8743 179.6924 -0.1776 0.2655 -179.8566 -179.718 0.16 0.0505 179.9206 -179.857 0.0131 -0.0179 179.9805 -179.9713 0.0271 -179.973 0.0328 0.017 -179.9772 -0.0017 179.9925 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.6837999999998 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7.661595 4.533836 9.172862 8.512505 2.842332 1.104901 4.862986 4.185516 5.019431 3.241477 6.611258 7.656718 7.830748 6.099409 8.787988 9.255448 9.745461 8.004596 5.436976 10.156610 9.410957 0.000000 2.923751 5.992325 3.731658 5.677714 6.442262 6.819768 5.077881 3.336161 6.609011 7.858791 7.371745 7.131295 2.170492 7.648980 9.000584 8.311325 8.377545 4.535488 8.443991 9.239758 2.839597 1.104834 4.863085 4.183784 5.036315 3.246756 6.176758 7.914947 7.538684 6.593889 8.020831 9.846225 9.119727 8.811265 5.439607 9.332795 10.230765 1.772433 0.000000 4.160648 4.912981 2.569010 4.173058 5.137137 5.177335 3.818180 2.790827 5.362580 6.297987 6.218908 5.379265 2.217622 6.573840 7.375713 7.284166 6.613706 4.205026 7.446980 7.521020 3.486177 1.102996 4.972054 4.705168 3.436478 1.788442 4.862537 6.501075 6.410597 4.833876 7.013618 8.278618 8.169428 7.038007 4.892525 8.424684 8.506211 1.775501 1.775256 0.000000 4.946583 4.647327 4.643344 6.664054 7.399376 7.390207 5.117743 3.440330 8.492949 7.379543 7.343062 8.432209 3.956985 9.410021 8.401912 8.381311 9.344877 2.167835 9.363288 9.334805 3.408711 5.475271 1.094774 2.171924 7.039335 5.490806 8.791338 6.768605 6.679624 8.701564 10.306331 8.634748 8.583543 10.213385 2.511974 10.229730 10.196540 5.935320 5.935503 6.051572 0.000000 2.882788 6.337784 5.361549 7.769053 8.625555 8.631874 6.349663 3.935653 9.467366 8.957479 8.895987 9.420111 3.472447 10.458905 9.995209 9.939089 10.416848 3.449524 10.679675 10.685825 2.175085 4.711949 2.191939 1.092824 7.794401 5.862159 9.513120 8.562095 8.453718 9.424105 11.195355 10.411510 10.319715 11.121440 4.360836 11.559890 11.566365 4.913022 4.910472 5.642726 2.525460 0.000000 0.3201475 0.1086589 0.0968012 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= 272 272 272 272 272 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14344 LenP2D= 44498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.38D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1399.29077658322 -1399.30712738059 -0.016350797371 -1399.58015865326 -0.273031272667 -1399.53498075103 0.045177902226 -1399.71838625380 -0.183405502764 -1399.73016486504 -0.011778611244 -1399.73111244071 -0.000947575671 -1399.73133151694 -0.000219076229 -1399.73134068160 -0.000009164661 -1399.73149268266 -0.000152001059 -1399.73149261389 0.000000068773 -1399.73149337898 -0.000000765094 -1399.73149367940 -0.000000300416 -1399.73149372148 -0.000000042084 -1399.73149372412 -0.000000002637 -1399.73149372434 -0.000000000226 -1399.73149372436 -0.000000000013 -1399.73149372444 -0.000000000080 -1399.73149372 18 1.394715148119e+03 -7.267807342528e+03 2.478670398579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.82901151e-01 2.53425310e-01 8.54498083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036355704 0.000594194 0.028218169 -0.005669797 -0.014556911 -0.068930919 0.002638909 -0.000418257 0.000274498 0.008304109 0.000978412 0.010249284 0.005035042 -0.001192228 0.004797847 0.005489962 0.001477799 0.004285730 0.014750586 0.014167756 0.073652310 -0.010580098 0.003079051 0.006123167 0.000337771 0.000451415 0.002676762 0.002272736 0.001425507 -0.011880560 0.000899346 -0.006853786 -0.010060914 0.000375581 0.000674901 0.002642669 -0.005032196 0.000129601 -0.002871899 -0.003822216 0.007461718 0.006932581 -0.001992194 -0.004291416 -0.007745239 -0.001087929 0.001017687 -0.008899991 -0.005447332 -0.002348131 0.009093600 -0.012046532 -0.001725893 -0.016232013 -0.004530474 0.009146729 -0.003510301 -0.007286002 -0.007952177 0.000337113 -0.019855855 -0.001229631 -0.019346134 -0.000671330 0.002808458 0.012029590 0.002265932 -0.001845043 -0.006568716 0.007244564 -0.002475722 -0.005802412 -0.002571374 -0.001901805 -0.010408824 -0.004444365 -0.001040711 -0.008220890 0.001526974 -0.001630135 0.006075819 -0.000069679 -0.000729321 0.001147907 0.000235813 0.001115525 0.000660653 0.002377293 0.003440125 0.004946848 -0.001516152 0.003594999 0.003098129 -0.001044507 -0.002201404 -0.003665605 -0.000575132 0.000685051 -0.004313957 -0.002307851 -0.001338257 0.004204446 0.003871995 0.000556732 0.005325843 -0.002216582 0.004492386 -0.001561680 -0.003546703 -0.003851641 0.000316150 0.000350646 -0.000635933 0.001698661 0.000631357 0.001161058 0.001329034 -0.002582121 0.001016801 0.002584532 0.000425785 -0.000661395 -0.002606822 0.003506317 -0.000596109 -0.000074466 0.073652310 0.011401394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1399.74644550350 -1399.74665659413 -0.000211090636 -1399.74665684582 -0.000000251690 -1399.74678859843 -0.000131752604 -1399.74678779741 0.000000801021 -1399.74678923070 -0.000001433296 -1399.74678934710 -0.000000116401 -1399.74678940424 -0.000000057134 -1399.74678940643 -0.000000002188 -1399.74678940659 -0.000000000162 -1399.74678940660 -0.000000000012 -1399.74678940657 0.000000000027 -1399.74678941 12 1.393553014459e+03 -7.210506788446e+03 2.450663453903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705526 -18.751627 -14.056208 -10.019963 -9.969687 -9.969671 -9.941358 -9.937940 -9.923514 -9.923016 -9.918265 -9.917081 -9.917007 -9.909622 -9.909442 -9.908781 -9.908407 -9.907597 -9.907087 -9.906757 -9.906329 -9.905909 -9.901904 -9.901588 -9.184592 -7.010153 -6.996787 -6.996345 -0.965925 -0.878516 -0.812462 -0.789727 -0.774350 -0.760540 -0.730537 -0.717287 -0.679241 -0.676283 -0.675793 -0.673064 -0.642957 -0.632461 -0.590429 -0.557124 -0.554528 -0.543067 -0.541162 -0.527671 -0.518847 -0.494571 -0.468507 -0.459987 -0.447151 -0.443968 -0.426751 -0.415397 -0.414761 -0.402763 -0.397265 -0.396057 -0.390977 -0.388982 -0.381674 -0.377752 -0.373905 -0.371988 -0.370108 -0.360303 -0.348236 -0.335952 -0.332938 -0.327039 -0.323882 -0.321167 -0.311542 -0.305031 -0.301551 -0.298917 -0.295099 -0.271524 -0.271513 -0.235918 -0.228791 -0.225212 -0.223692 -0.215981 -0.211822 -0.207268 -0.066443 -0.047701 -0.047564 -0.044250 -0.033054 -0.030514 -0.020993 -0.007902 0.024144 0.076794 0.087331 0.088109 0.097279 0.097883 0.107463 0.111075 0.115696 0.118560 0.125952 0.131057 0.132225 0.136039 0.138837 0.141160 0.144373 0.152001 0.153392 0.166104 0.167759 0.178771 0.189834 0.193319 0.193959 0.195389 0.205882 0.210669 0.219014 0.227006 0.233042 0.235266 0.237919 0.246990 0.254938 0.263247 0.268769 0.273006 0.274937 0.279287 0.284582 0.287344 0.290978 0.296467 0.301801 0.304665 0.307968 0.324966 0.332954 0.335155 0.339275 0.340374 0.346104 0.354618 0.354705 0.356483 0.357118 0.366755 0.367464 0.368244 0.369339 0.381109 0.385245 0.385896 0.394321 0.395354 0.397875 0.403233 0.407151 0.408619 0.414169 0.415946 0.417895 0.423990 0.426292 0.428698 0.435673 0.445322 0.460954 0.476960 0.478446 0.479707 0.484399 0.495254 0.495597 0.505293 0.528739 0.532174 0.536404 0.549740 0.568068 0.569902 0.587315 0.597002 0.604973 0.610240 0.611282 0.620026 0.621567 0.644410 0.647040 0.650053 0.662489 0.665992 0.687217 0.690274 0.695066 0.699092 0.704860 0.710232 0.724419 0.738941 0.752144 0.799206 0.814082 0.837381 0.838109 0.847245 0.869782 0.906951 0.908883 0.913629 0.915655 0.921429 0.925229 0.934022 0.937465 0.938629 0.982712 0.999401 1.000276 1.017109 1.036745 1.045204 1.056084 1.059791 1.065488 1.085619 1.097886 1.099719 1.116490 1.139729 1.150410 1.171412 1.180583 1.188798 1.197277 1.221565 1.250953 1.297857 1.298567 1.319038 1.366224 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0931 0.7080 2.1415 2.5064 -153.9127 -143.1847 -133.5264 0.4226 -4.3146 2.8985 -10.3714 0.3566 10.0148 0.4226 -4.3146 2.8985 -173.2804 23.3759 -29.8650 -100.0078 -29.0286 -57.9633 -51.7345 -0.0144 -15.4969 20.9951 -11065.6377 -2990.9054 -1536.0652 603.2285 -653.8416 431.8468 204.2195 -359.4351 192.6459 -2091.5411 -1897.8189 -733.1815 117.6151 -102.2880 140.6809 0 -1399.7467894 4.147E-9 8.844E-5 -7.7108834,0.2650902,7.4457932,0.314193,-3.207811,2.1549708 C01 [X(C21H18Cl1N1O1)] -0.4300624 0.2785353 0.8425401 @ -0.000015827 -0.000007447 -0.000029651 -0.000059863 -0.000079662 -0.000326715 0.000051765 -0.000097960 -0.000144014 0.000010946 -0.000139317 -0.000211857 -0.000128859 0.000067222 -0.000130675 0.000071778 -0.000038079 0.000300819 0.000104555 0.000225349 0.000488358 -0.000028796 0.000051327 0.000117899 0.000010875 0.000032627 -0.000029340 -0.000160668 0.000127014 -0.000110729 -0.000012612 0.000017583 0.000007689 -0.000018071 -0.000014113 -0.000059285 0.000002562 -0.000050204 -0.000228331 0.000032161 -0.000049067 0.000006131 0.000066663 0.000036091 0.000065118 -0.000044722 0.000054340 0.000108918 -0.000062293 -0.000056741 -0.000038997 0.000017064 -0.000029831 -0.000069352 0.000011615 -0.000051414 -0.000044192 0.000039264 0.000054832 0.000024311 0.000006016 0.000014599 0.000060387 0.000014952 0.000024820 0.000168387 0.000060768 0.000021637 0.000121237 -0.000117920 0.000001679 -0.000067107 -0.000011785 0.000003424 -0.000001805 -0.000073537 0.000008295 0.000003086 -0.000010839 -0.000005109 -0.000012184 -0.000012638 -0.000136987 0.000094115 0.000163448 0.000058231 0.000026695 0.000033388 -0.000036433 -0.000026730 0.000000065 -0.000021954 -0.000013842 0.000010943 0.000015150 0.000014083 0.000017058 0.000002667 0.000007430 -0.000002857 0.000009162 -0.000019471 -0.000002756 0.000002388 0.000006240 0.000011665 -0.000022991 0.000004213 0.000009650 0.000021688 0.000001440 -0.000011661 -0.000004797 -0.000044740 -0.000012438 -0.000020014 -0.000033266 0.000035744 0.000010631 -0.000012895 0.000005071 -0.000000031 0.000010649 0.000000126 0.000001397 0.000017972 317.6837999999998 AuxInfo=1/0/N:22,19,20,14,16,15,17,23,9,11,10,12,24,18,13,5,6,21,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s1s13;s13;s18;s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000295197 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6837999999998 0 1 AuxInfo=1/0/N:22,19,20,14,16,15,17,23,9,11,10,12,24,18,13,5,6,21,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s1s13;s13;s18;s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8139.inp" -scrdir="/scratch/" chk=000295197-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 000295197 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000411 0.000094 0.099494 0.026714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.918363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.5435879787 284 660 284 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.6837999999998 AuxInfo=1/0/N:22,19,20,14,16,15,17,23,9,11,10,12,24,18,13,5,6,21,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s1s13;s13;s18;s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.116412 0.000000 5.256868 2.351185 0.000000 7.648364 2.472798 2.463115 0.000000 8.580899 3.109403 3.520485 1.541429 0.000000 8.605611 3.089840 3.535086 1.541293 2.567365 0.000000 6.595151 1.266432 1.395383 1.549193 2.552549 2.549448 0.000000 4.120452 3.008372 1.426039 3.856533 4.820049 4.831499 2.550237 0.000000 9.068449 4.454349 4.370130 2.547811 1.418015 3.498200 3.718247 5.677626 0.000000 9.342315 3.051870 4.294766 2.591706 3.294028 1.418249 3.095692 5.402527 4.435740 0.000000 9.260914 3.053571 4.243299 2.593917 1.418496 3.328329 3.074222 5.344656 2.442157 3.487576 0.000000 9.047754 4.412330 4.349985 2.549140 3.532721 1.417856 3.690862 5.646148 4.031286 2.442243 4.511548 0.000000 2.802437 4.422663 2.455312 4.872668 5.846516 5.868049 3.798791 1.436374 6.472286 6.608124 6.536484 6.451223 0.000000 10.134301 5.442584 5.594142 3.859644 2.462472 4.718659 4.898482 6.813734 1.413172 5.451978 2.827600 5.266727 7.612740 0.000000 10.390105 4.348806 5.536058 3.883496 4.567897 2.454753 4.435179 6.585220 5.563335 1.412269 4.733423 2.815368 7.734987 6.515165 0.000000 10.301464 4.365105 5.489915 3.885157 2.455130 4.591332 4.423713 6.533099 2.815088 4.710800 1.412409 5.641139 7.661804 2.442126 5.821930 0.000000 10.131125 5.396187 5.584445 3.860422 4.746009 2.462123 4.874566 6.791843 5.248687 2.827602 5.533734 1.413268 7.606663 6.361934 2.442390 6.598611 0.000000 4.624562 2.888261 2.478871 4.568386 5.404531 5.402050 3.046788 1.421541 6.456699 5.627102 5.584253 6.408037 2.485282 7.484725 6.771019 6.740772 7.437827 0.000000 10.712433 5.410388 6.073055 4.387466 2.846856 5.171390 5.188518 7.191855 2.447552 5.570439 2.454942 5.965966 8.151516 1.413277 6.631111 1.414378 6.967335 7.613177 0.000000 10.761057 5.374370 6.092281 4.386818 5.173981 2.846218 5.180577 7.207365 5.912840 2.454721 5.629642 2.447531 8.188781 6.920605 1.414502 6.680257 1.413236 7.601264 7.265785 0.000000 1.835664 5.351587 3.722140 6.182176 7.115905 7.133081 4.965216 2.420072 7.792126 7.738070 7.666624 7.761709 1.414602 8.872859 8.829154 8.757248 8.855060 2.789221 9.316978 9.346777 0.000000 3.057673 5.267261 2.962847 4.990258 5.959441 5.993015 4.340122 2.612726 6.288847 6.989722 6.910082 6.289432 1.519803 7.456848 8.071955 7.982504 7.478929 3.905545 8.233242 8.296520 2.537170 0.000000 4.089481 4.233384 3.760676 5.965182 6.779061 6.777020 4.452372 2.450507 7.788485 6.955008 6.908107 7.735775 2.862214 8.774079 8.032361 7.997203 8.722174 1.407496 8.871451 8.859324 2.412182 4.380599 0.000000 2.774661 5.324418 4.268974 6.678645 7.553449 7.560637 5.271648 2.842991 8.401576 7.929660 7.868636 8.357158 2.493363 9.422686 9.000588 8.945113 9.384491 2.451717 9.673988 9.681978 1.405417 3.861448 1.411488 0.000000 7.263050 3.338803 2.465478 1.107598 2.136992 2.136413 2.170812 3.876142 2.559770 3.448641 3.445821 2.553759 4.599843 3.968920 4.587892 4.585959 3.964757 4.877347 4.801364 4.800240 5.990059 4.389901 6.211723 6.705730 0.000000 5.236058 3.214728 1.020000 2.496554 3.569424 3.598530 2.049486 2.079300 4.123370 4.629431 4.568230 4.125218 2.564853 5.408721 5.813131 5.749686 5.425610 3.364639 6.111968 6.156165 3.966387 2.496066 4.528415 4.790442 2.040468 0.000000 8.794651 4.950248 4.376582 2.732280 2.180845 3.621531 3.991988 5.704759 1.097766 4.798475 3.438528 3.807702 6.302772 2.174674 5.842125 3.912834 5.062480 6.679891 3.438810 5.959347 7.674612 5.873956 7.986843 8.445858 2.287706 3.885305 0.000000 9.239081 2.427658 4.209703 2.801106 3.270080 2.176357 2.888568 5.175638 4.585781 1.094039 3.066045 3.433809 6.503576 5.479352 2.178527 4.285939 3.921472 5.162243 5.360177 3.445515 7.535055 7.089003 6.460638 7.562131 3.834325 4.748608 5.138399 0.000000 9.123866 2.392622 4.132468 2.805074 2.176924 3.333572 2.842098 5.081278 3.434112 3.123385 1.094161 4.679446 6.400233 3.921599 4.369921 2.178466 5.591895 5.072106 3.445590 5.468630 7.425627 6.989262 6.364288 7.455651 3.829464 4.673676 4.343447 2.404197 0.000000 8.723579 4.903205 4.325434 2.735001 3.679575 2.180956 3.951357 5.637198 3.852412 3.438660 4.887716 1.097792 6.237128 5.130659 3.913142 5.945511 2.174811 6.602029 6.054163 3.438842 7.598806 5.826535 7.901025 8.360744 2.276789 3.850766 3.340644 4.343095 5.227905 0.000000 10.652085 6.462088 6.378763 4.724641 3.451758 5.554800 5.821567 7.588687 2.177243 6.387020 3.923482 5.902454 8.250963 1.095902 7.380626 3.438140 6.966048 8.360386 2.180453 7.643130 9.522484 7.928430 9.621279 10.170020 4.637163 6.061347 2.499177 6.503192 5.017469 5.612286 0.000000 11.057777 4.788147 6.279891 4.762433 5.328515 3.444031 5.124636 7.213933 6.398850 2.172967 5.240517 3.911257 8.432964 7.242316 1.095906 6.242295 3.436548 7.204331 7.176863 2.178987 9.435222 8.906615 8.397197 9.461631 5.564441 6.674868 6.785882 2.503095 4.717792 5.009038 8.148748 0.000000 10.935210 4.793525 6.217781 4.764502 3.444296 5.365162 5.103031 7.138000 3.910988 5.237435 2.172925 6.492628 8.333199 3.436361 6.269454 1.095918 7.351398 7.147716 2.178880 7.256789 9.331721 8.793987 8.331282 9.372741 5.561050 6.598450 5.008743 4.646181 2.502583 6.899621 4.346083 6.516046 0.000000 10.619994 6.408167 6.353447 4.726066 5.595109 3.451493 5.789177 7.545270 5.902788 3.923478 6.483977 2.177359 8.220780 6.991402 3.438370 7.488526 1.095895 8.290722 7.718818 2.180434 9.476727 7.929982 9.542175 10.102177 4.631479 6.064154 5.556366 5.017332 6.624421 2.499383 7.466674 4.346208 8.284095 0.000000 5.714970 2.136917 2.695092 4.260475 4.988125 4.974659 2.719808 2.168582 6.184965 4.970900 4.947247 6.129282 3.462538 7.150669 6.111738 6.106020 7.090924 1.090440 7.120463 7.087206 3.879533 4.778028 2.181527 3.444875 4.806440 3.700797 6.558907 4.356653 4.282707 6.483459 8.107051 6.439762 6.411366 8.028131 0.000000 11.615066 6.413199 7.115290 5.483177 3.942636 6.230486 6.252313 8.185739 3.442077 6.565840 3.447748 6.986602 9.120753 2.181218 7.561583 2.182966 7.929769 8.563800 1.095782 8.192945 10.249273 9.194344 9.778383 10.581151 5.873133 7.152261 4.344668 6.323312 4.350695 7.062405 2.515554 8.044379 2.513861 8.648091 8.059012 0.000000 11.670568 6.374951 7.135496 5.482545 6.233424 3.942003 6.243856 8.202338 6.930437 3.447507 6.628725 3.442050 9.161928 7.879075 2.182981 7.615681 2.181122 8.550063 8.193397 1.095787 10.282595 9.264794 9.764057 10.589693 5.872044 7.199239 6.961504 4.350698 6.438066 4.344697 8.564431 2.513834 8.133639 2.515450 8.021815 9.073666 0.000000 2.930327 5.989393 3.726728 5.669841 6.781449 6.472669 5.072702 3.333907 7.113257 7.462663 7.786606 6.594616 2.170695 8.340871 8.415399 8.917318 7.661596 4.533836 9.172862 8.512505 2.842332 1.104902 4.862986 4.185517 5.019432 3.241477 6.611258 7.656718 7.830748 6.099409 8.787988 9.255448 9.745462 8.004597 5.436976 10.156610 9.410957 0.000000 2.923751 5.992324 3.731658 5.677713 6.442262 6.819768 5.077880 3.336161 6.609011 7.858791 7.371745 7.131294 2.170492 7.648980 9.000584 8.311325 8.377545 4.535488 8.443991 9.239758 2.839597 1.104833 4.863085 4.183784 5.036315 3.246756 6.176759 7.914947 7.538685 6.593889 8.020831 9.846225 9.119727 8.811265 5.439607 9.332794 10.230764 1.772432 0.000000 4.160648 4.912981 2.569010 4.173058 5.137137 5.177335 3.818180 2.790828 5.362580 6.297987 6.218908 5.379265 2.217622 6.573840 7.375713 7.284166 6.613706 4.205026 7.446979 7.521020 3.486177 1.102995 4.972054 4.705168 3.436479 1.788442 4.862537 6.501075 6.410597 4.833877 7.013618 8.278618 8.169429 7.038008 4.892525 8.424684 8.506211 1.775501 1.775256 0.000000 4.946582 4.647327 4.643344 6.664055 7.399376 7.390207 5.117743 3.440330 8.492949 7.379542 7.343063 8.432209 3.956984 9.410021 8.401912 8.381311 9.344877 2.167835 9.363288 9.334805 3.408711 5.475271 1.094774 2.171924 7.039335 5.490806 8.791339 6.768605 6.679625 8.701564 10.306331 8.634748 8.583543 10.213385 2.511974 10.229730 10.196540 5.935320 5.935503 6.051572 0.000000 2.882787 6.337784 5.361550 7.769054 8.625556 8.631874 6.349663 3.935653 9.467366 8.957480 8.895988 9.420111 3.472447 10.458905 9.995209 9.939090 10.416848 3.449525 10.679675 10.685826 2.175086 4.711950 2.191939 1.092824 7.794402 5.862160 9.513121 8.562096 8.453718 9.424106 11.195355 10.411511 10.319716 11.121441 4.360837 11.559891 11.566366 4.913022 4.910472 5.642726 2.525460 0.000000 C21H18ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.6837999999998 AuxInfo=1/0/N:22,19,20,14,16,15,17,23,9,11,10,12,24,18,13,5,6,21,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s1s13;s13;s18;s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3201475 0.1086589 0.0968012 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= 17020 NPrTT= 86462 LenC2= 14344 LenP2D= 44498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.38D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1399.33000440773 -1399.27267483653 0.057329571199 -1399.57334410075 -0.300669264219 -1399.58109705557 -0.007752954818 -1399.71656833645 -0.135471280879 -1399.74525354864 -0.028685212185 -1399.74635982961 -0.001106280977 -1399.74690386689 -0.000544037280 -1399.74691504008 -0.000011173191 -1399.74685458184 0.000060458241 -1399.74685378613 0.000000795710 -1399.74685545243 -0.000001666297 -1399.74685563254 -0.000000180107 -1399.74685569989 -0.000000067358 -1399.74685570934 -0.000000009448 -1399.74685570982 -0.000000000481 -1399.74685570985 -0.000000000029 -1399.74685570984 0.000000000014 -1399.74685571 18 1.393552701512e+03 -7.210506303532e+03 2.450663158332e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517638. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 5.29D+02 1.36D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.37D+02 1.87D+00. 126 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.34D-01 7.76D-02. 126 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.32D-04 1.00D-03. 99 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 8.57D-08 3.35D-05. 15 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 9.00D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.65D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 621 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.178 -0.266 207.110 8.470 -0.180 240.533 467.625 -0.593 338.466 41.298 -0.661 547.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4908.800S 2018-04-16T17:29:15.000+02:00 -100.70553 -18.75163 -14.05623 -10.01998 -9.96970 -9.96968 -9.94137 -9.93795 -9.92352 -9.92303 -9.91826 -9.91708 -9.91701 -9.90962 -9.90944 -9.90878 -9.90840 -9.90760 -9.90708 -9.90676 -9.90632 -9.90590 -9.90190 -9.90159 -9.18460 -7.01016 -6.99679 -6.99635 -0.96593 -0.87852 -0.81247 -0.78973 -0.77435 -0.76054 -0.73054 -0.71729 -0.67924 -0.67628 -0.67579 -0.67306 -0.64296 -0.63246 -0.59044 -0.55713 -0.55453 -0.54307 -0.54116 -0.52767 -0.51885 -0.49458 -0.46850 -0.45999 -0.44715 -0.44397 -0.42676 -0.41540 -0.41476 -0.40277 -0.39726 -0.39606 -0.39098 -0.38898 -0.38168 -0.37775 -0.37391 -0.37199 -0.37011 -0.36031 -0.34824 -0.33595 -0.33294 -0.32704 -0.32389 -0.32116 -0.31154 -0.30503 -0.30155 -0.29892 -0.29510 -0.27153 -0.27152 -0.23593 -0.22879 -0.22521 -0.22370 -0.21598 -0.21183 -0.20727 -0.06645 -0.04771 -0.04757 -0.04425 -0.03304 -0.03052 -0.02099 -0.00791 0.02413 0.07677 0.08734 0.08810 0.09727 0.09787 0.10747 0.11107 0.11567 0.11855 0.12590 0.13105 0.13223 0.13604 0.13882 0.14116 0.14437 0.15200 0.15337 0.16610 0.16769 0.17878 0.18977 0.19330 0.19394 0.19539 0.20584 0.21066 0.21902 0.22701 0.23300 0.23521 0.23782 0.24695 0.25495 0.26319 0.26872 0.27300 0.27485 0.27928 0.28461 0.28733 0.29098 0.29647 0.30178 0.30459 0.30786 0.32497 0.33297 0.33514 0.33926 0.34043 0.34609 0.35459 0.35469 0.35647 0.35711 0.36675 0.36747 0.36824 0.36941 0.38111 0.38520 0.38587 0.39434 0.39533 0.39785 0.40326 0.40715 0.40860 0.41416 0.41598 0.41792 0.42397 0.42632 0.42867 0.43556 0.44532 0.46098 0.47694 0.47845 0.47970 0.48436 0.49517 0.49557 0.50524 0.52873 0.53236 0.53635 0.54979 0.56801 0.56990 0.58730 0.59700 0.60497 0.61025 0.61126 0.62003 0.62158 0.64440 0.64705 0.64996 0.66255 0.66598 0.68718 0.69028 0.69508 0.69906 0.70484 0.71022 0.72442 0.73882 0.75206 0.79921 0.81403 0.83737 0.83807 0.84725 0.86974 0.90693 0.90886 0.91363 0.91566 0.92142 0.92518 0.93398 0.93745 0.93858 0.98270 0.99944 1.00028 1.01708 1.03670 1.04520 1.05603 1.05976 1.06545 1.08553 1.09795 1.09972 1.11648 1.13979 1.15030 1.17139 1.18042 1.18874 1.19727 1.22154 1.25093 1.29789 1.29854 1.31897 1.36621 1.37548 1.39886 1.43229 1.49424 1.52343 1.53160 1.75861 5.87585 5.91128 5.93384 8.82363 22.26168 22.29050 22.37396 22.48752 22.54236 22.55061 22.55418 22.56019 22.56825 22.57515 22.60727 22.63898 22.64466 22.65848 22.68417 22.68897 22.69124 22.70951 22.76876 22.77796 22.79327 31.49588 41.56756 217.72703 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.066254 -0.261193 -0.446615 -0.573663 0.502891 0.504048 0.210706 0.331537 -0.427946 -0.342923 -0.352873 -0.430081 0.261489 -0.226225 -0.237300 -0.236547 -0.225925 -0.353765 -0.243759 -0.243924 -0.200567 -0.781625 -0.223204 -0.261881 0.181467 0.287482 0.218151 0.261360 0.267313 0.217651 0.224943 0.225813 0.225906 0.224890 0.313279 0.228999 0.228837 0.264386 0.264567 0.196847 0.235309 0.258396 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O N C C C C C C C C C C C C C C C C C C C C C -0.066254 -0.261193 -0.159133 -0.392196 0.502891 0.504048 0.210706 0.331537 -0.209795 -0.081563 -0.085561 -0.212430 0.261489 -0.001282 -0.011486 -0.010640 -0.001035 -0.040486 -0.014760 -0.015087 -0.200567 -0.055824 0.012106 -0.003485 0.00000 3.86383010e-01 2.72839018e-02 -9.06395404e-01 2.96178295e+02 -2.65976848e-01 2.07109678e+02 8.47025165e+00 -1.80217479e-01 2.40533408e+02 -128.4376 -15.9653 -3.0076 0.0003 0.0005 0.0007 5.3084 6.8447 11.1306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -128.4360 -15.1852 10.0458 26.0380 39.1300 62.1434 62.8160 68.9061 118.4330 141.2344 151.1768 196.7728 198.5521 218.6914 246.4707 254.3231 271.2851 305.0868 323.0230 344.4939 376.8858 399.3069 406.5017 454.6477 474.4357 490.2556 502.0628 531.7925 538.7380 566.5236 598.0274 614.6420 615.2373 640.1238 659.4404 694.5930 702.2723 708.2546 719.3604 748.5138 754.8205 780.6188 791.7145 803.5134 817.7250 844.3458 853.4077 857.8982 870.5713 914.0078 914.6675 920.3452 955.9891 970.3080 976.6333 989.2217 991.4957 991.6353 993.7472 997.0536 1000.7083 1027.5580 1028.4304 1032.7569 1072.9011 1077.1812 1090.8069 1126.9515 1155.3252 1171.6701 1172.0276 1179.6849 1188.1833 1191.0886 1195.2813 1200.2471 1214.6985 1230.1047 1281.3065 1303.1235 1333.5475 1346.2878 1360.5696 1381.7628 1385.2507 1408.0193 1421.2987 1439.5559 1442.1641 1447.3466 1457.1559 1474.6418 1476.4160 1481.6850 1506.3239 1581.0163 1590.9025 1592.5821 1605.7350 1608.7283 1610.7823 1624.8634 2987.3552 2990.9521 3071.1917 3082.9952 3109.4784 3111.2892 3126.9222 3127.5068 3139.9663 3140.7729 3149.5917 3156.0836 3158.5058 3167.6097 3172.3721 3179.7391 3199.4195 3556.0700 1.0372 3.7514 7.2074 4.6275 4.7657 4.7348 5.6443 5.6066 5.3958 4.7056 6.0937 6.1382 4.5966 4.4767 6.4211 4.8225 4.3727 4.2085 7.0396 5.5797 8.1265 2.7903 2.8669 4.6661 3.4276 3.9744 3.3852 4.7225 5.9504 3.7864 4.9800 6.4158 6.4069 1.3396 6.5368 3.0378 2.6208 1.6952 2.6522 2.8716 1.9021 3.7573 1.4737 5.9092 3.5802 1.2655 1.2531 3.9273 4.4231 1.3873 1.4326 1.7717 3.0840 1.4054 1.4059 5.4708 4.5903 1.3166 1.3436 1.3856 1.7835 2.1969 2.3092 1.4829 2.1370 1.6307 1.6094 3.0295 1.6229 1.0833 1.1690 2.0874 1.2307 1.8145 1.1184 1.6708 1.8392 1.6199 2.0512 1.7223 1.2589 1.5198 4.6503 6.8273 6.1355 1.4945 2.0274 2.1204 2.1717 2.2508 1.0421 1.5122 2.2079 2.0075 1.8862 4.7851 5.9563 6.2387 6.0812 7.4318 5.6716 4.2586 1.0839 1.0377 1.0980 1.0973 1.0878 1.0876 1.0864 1.0867 1.0924 1.0928 1.0888 1.0961 1.0975 1.0994 1.0970 1.0956 1.0954 1.0751 0.0101 0.0005 0.0004 0.0018 0.0043 0.0108 0.0131 0.0157 0.0446 0.0553 0.0821 0.1400 0.1068 0.1261 0.2298 0.1838 0.1896 0.2308 0.4328 0.3901 0.6801 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