Gaussian 09 GINC-KIMIK2070 CBGUSER 000225049 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-657.inp" -scrdir="/scratch/" chk=000225049.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225049 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 10 12 12 13 33 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 29 30 13 31 32 1.4653 1.3669 1.2072 1.4208 0.991 1.5346 1.5347 1.1076 1.1072 1.5345 1.1071 1.1073 1.5329 1.1081 1.1075 1.5353 1.1069 1.1071 1.5244 1.1082 1.1104 1.527 1.1077 1.1076 1.1038 1.105 1.096 1.0959 1.0958 1.5212 1.111 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 9 9 9 28 28 29 1 1 2 3 3 3 12 12 31 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 33 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 2 13 13 12 31 32 31 32 32 118.3025 110.3734 111.3685 109.831 109.8622 109.8819 109.964 105.7822 111.3746 109.9404 109.8984 109.843 109.8223 105.8122 111.1999 109.7068 109.7735 109.9276 110.087 106.0139 111.4761 110.0006 109.9751 109.7682 109.755 105.7047 110.9216 110.4596 110.2581 109.785 109.5764 105.7086 111.6953 109.8667 109.8822 109.6916 109.701 105.8356 109.1638 108.7581 100.8235 112.9106 113.5165 110.8917 111.6234 111.6381 111.1823 107.3667 107.3923 107.4063 123.8084 108.9999 127.1864 110.2515 104.0834 110.1764 112.3766 110.2678 109.5248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 33 33 33 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 2 2 2 1 1 1 1 1 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 26 27 2 13 12 31 32 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 3 31 32 3 31 32 -80.2323 43.3598 159.998 -0.4855 178.7286 46.1783 166.9029 -75.7561 -179.9873 58.0238 -58.0536 -58.0285 179.9827 63.9053 57.9284 -64.0605 179.8622 -179.8645 58.3158 -57.7984 58.206 -63.6136 -179.7278 -57.8391 -179.6588 64.227 179.9955 -58.0006 58.026 -57.9593 64.0445 -179.9288 58.0176 -179.9785 -63.9518 -179.535 58.4994 -57.9702 -57.8439 -179.8095 63.7209 58.581 -63.3846 -179.8542 -179.9917 -58.0299 58.0238 57.8703 179.8321 -64.1142 -57.8951 64.0667 -179.8796 -170.0502 68.8539 -58.4556 -47.6915 -168.7874 63.903 67.9861 -53.1098 179.5807 60.0848 -60.0922 179.9824 -61.9777 177.8452 57.9199 -177.8265 61.9964 -57.9289 151.539 35.9202 -86.5807 -29.2807 -144.8995 92.5996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5828 LenP2D= 18867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.41D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00076 0.00292 0.00301 0.00310 0.00322 0.00362 0.00408 0.00822 0.00925 0.02181 0.03410 0.03415 0.03432 0.03477 0.03484 0.03675 0.04049 0.04769 0.04774 0.04784 0.04804 0.04828 0.04870 0.05022 0.05483 0.05541 0.05570 0.07078 0.07516 0.08105 0.08323 0.08394 0.08400 0.08421 0.08426 0.11424 0.11844 0.12009 0.12133 0.12238 0.12254 0.12269 0.12277 0.13727 0.14065 0.15955 0.16000 0.16012 0.16679 0.21219 0.21712 0.21856 0.21906 0.21913 0.21919 0.22201 0.22861 0.23960 0.24483 0.26323 0.28945 0.28995 0.29014 0.29046 0.29441 0.29819 0.30313 0.31988 0.32505 0.32585 0.32625 0.32797 0.32813 0.32845 0.32854 0.32859 0.32872 0.32894 0.32900 0.32912 0.32919 0.33130 0.33188 0.33692 0.34134 0.34164 0.34428 0.35191 0.45552 0.48903 0.53652 0.90686 RFO step: Lambda=-1.08220613D-08. 1 2 3 0.00143746 0.00000114 0.00000000 0.00000095 0.00000002 0.00000002 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 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 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 2.83891 2.60398 2.37602 2.74160 1.88400 2.92004 2.92051 2.09695 2.09755 2.92001 2.09815 2.09813 2.92397 2.09719 2.09771 2.92131 2.09831 2.09794 2.89645 2.09219 2.09060 2.91752 2.09631 2.09627 2.08821 2.08280 2.09087 2.09113 2.08920 2.88338 2.09319 2.09242 2.04040 1.87615 1.97454 1.90804 1.90743 1.90614 1.90839 1.85552 1.97696 1.90789 1.90722 1.90710 1.90618 1.85449 1.96580 1.90440 1.90645 1.91187 1.91348 1.85874 1.97735 1.90936 1.90826 1.90536 1.90563 1.85380 1.94411 1.91497 1.91313 1.90644 1.90702 1.87691 1.97205 1.90484 1.90523 1.91136 1.91233 1.85430 1.93850 1.89081 1.80401 1.94426 1.95462 1.92601 1.93684 1.93786 1.94666 1.87749 1.88121 1.88095 2.18506 1.95364 2.14445 1.93693 1.92385 1.92203 1.89790 1.89979 1.88223 -1.48926 0.65144 2.69495 -0.01598 3.13470 -0.01941 2.08427 -2.12425 -3.12693 1.02523 -0.99758 -0.99868 -3.12971 1.13067 1.02556 -1.10546 -3.12827 -3.13349 1.02261 -1.00291 1.02038 -1.10670 -3.13222 -1.00334 -3.13042 1.12724 -3.13495 -1.00482 1.01856 -1.00349 1.12665 -3.13316 1.01830 -3.13475 -1.11137 -3.13152 1.03850 -1.01886 -1.00867 -3.12184 1.10399 1.02506 -1.08811 3.13772 -3.13341 -1.00247 1.01732 1.01742 -3.13483 -1.11504 -1.00227 1.12867 -3.13473 -3.07130 1.10239 -1.06412 -0.95315 -3.06265 1.05403 1.09566 -1.01384 3.10284 1.04572 -1.04151 -3.13967 -1.08156 3.11439 1.01623 -3.10899 1.08696 -1.01120 -3.13173 1.03248 -1.01378 0.01871 -2.10027 2.13665 0.00000 -0.00005 0.00003 -0.00004 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 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 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00014 0.00001 -0.00007 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00009 0.00006 -0.00003 0.00010 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00006 -0.00001 0.00015 -0.00003 -0.00014 0.00007 -0.00004 0.00008 0.00011 0.00007 0.00001 0.00027 -0.00144 -0.00152 -0.00150 0.00036 0.00038 0.00038 0.00038 0.00040 0.00040 0.00038 0.00040 0.00040 0.00067 0.00064 0.00066 0.00064 0.00061 0.00063 0.00064 0.00061 0.00063 0.00049 0.00048 0.00047 0.00046 0.00045 0.00044 0.00046 0.00045 0.00044 0.00027 0.00029 0.00031 0.00028 0.00030 0.00032 0.00028 0.00030 0.00032 0.00004 0.00006 0.00005 0.00005 0.00007 0.00005 0.00005 0.00008 0.00006 0.00036 0.00034 0.00034 0.00035 0.00033 0.00033 0.00031 0.00029 0.00029 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00067 0.00058 0.00067 0.00092 0.00084 0.00093 0.00001 -0.00002 0.00003 -0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00008 0.00014 0.00012 0.00005 0.00011 0.00009 0.00007 0.00013 0.00011 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00012 -0.00016 -0.00020 -0.00018 -0.00021 -0.00025 0.00003 -0.00017 0.00004 -0.00011 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00005 -0.00003 0.00009 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00007 -0.00012 -0.00001 0.00019 -0.00008 -0.00016 0.00006 0.00000 0.00029 0.00027 0.00027 0.00001 0.00021 -0.00119 -0.00128 -0.00121 0.00049 0.00052 0.00052 0.00052 0.00056 0.00055 0.00052 0.00055 0.00055 0.00097 0.00092 0.00093 0.00092 0.00087 0.00088 0.00092 0.00088 0.00089 0.00078 0.00077 0.00075 0.00073 0.00072 0.00070 0.00072 0.00072 0.00070 0.00022 0.00026 0.00027 0.00024 0.00028 0.00029 0.00025 0.00029 0.00030 0.00008 0.00011 0.00009 0.00009 0.00012 0.00010 0.00010 0.00012 0.00011 0.00044 0.00049 0.00046 0.00040 0.00044 0.00042 0.00037 0.00042 0.00039 -0.00001 -0.00002 -0.00001 -0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00003 0.00054 0.00042 0.00048 0.00074 0.00062 0.00068 2.83894 2.60381 2.37606 2.74149 1.88400 2.92003 2.92052 2.09694 2.09756 2.92000 2.09816 2.09814 2.92394 2.09719 2.09772 2.92130 2.09832 2.09794 2.89642 2.09219 2.09060 2.91751 2.09632 2.09627 2.08822 2.08280 2.09087 2.09114 2.08921 2.88351 2.09324 2.09238 2.04049 1.87617 1.97454 1.90808 1.90740 1.90614 1.90838 1.85552 1.97695 1.90786 1.90726 1.90709 1.90618 1.85449 1.96578 1.90440 1.90645 1.91191 1.91346 1.85874 1.97735 1.90935 1.90826 1.90537 1.90565 1.85378 1.94412 1.91494 1.91317 1.90642 1.90703 1.87690 1.97205 1.90487 1.90521 1.91136 1.91233 1.85429 1.93847 1.89078 1.80403 1.94428 1.95463 1.92601 1.93686 1.93786 1.94666 1.87749 1.88120 1.88095 2.18511 1.95371 2.14433 1.93691 1.92404 1.92194 1.89774 1.89985 1.88223 -1.48898 0.65171 2.69522 -0.01597 3.13492 -0.02060 2.08299 -2.12546 -3.12645 1.02576 -0.99706 -0.99816 -3.12915 1.13122 1.02608 -1.10491 -3.12772 -3.13253 1.02353 -1.00198 1.02130 -1.10583 -3.13134 -1.00241 -3.12954 1.12813 -3.13417 -1.00405 1.01932 -1.00276 1.12737 -3.13245 1.01902 -3.13403 -1.11067 -3.13130 1.03876 -1.01858 -1.00843 -3.12156 1.10428 1.02531 -1.08782 3.13802 -3.13333 -1.00236 1.01741 1.01751 -3.13471 -1.11494 -1.00218 1.12879 -3.13463 -3.07086 1.10288 -1.06366 -0.95275 -3.06221 1.05444 1.09603 -1.01342 3.10323 1.04571 -1.04153 -3.13968 -1.08162 3.11433 1.01618 -3.10902 1.08693 -1.01122 -3.13118 1.03291 -1.01331 0.01945 -2.09965 2.13733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.005720 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.958438e-08 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 10 12 12 13 33 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 29 30 13 31 32 1.5023 1.378 1.2573 1.4508 0.997 1.5452 1.5455 1.1097 1.11 1.5452 1.1103 1.1103 1.5473 1.1098 1.1101 1.5459 1.1104 1.1102 1.5327 1.1071 1.1063 1.5439 1.1093 1.1093 1.105 1.1022 1.1064 1.1066 1.1056 1.5258 1.1077 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 9 9 9 28 28 29 1 1 2 3 3 3 12 12 31 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 33 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 2 13 13 12 31 32 31 32 32 116.9064 107.4957 113.1328 109.3228 109.2875 109.2136 109.3427 106.3136 113.2717 109.3142 109.2756 109.2685 109.2158 106.2546 112.6322 109.1139 109.2316 109.542 109.6341 106.4981 113.294 109.3983 109.3351 109.1694 109.1846 106.2149 111.3894 109.7197 109.614 109.2308 109.2642 107.5391 112.99 109.1395 109.1615 109.5128 109.5683 106.2438 111.0677 108.3352 103.362 111.3982 111.9916 110.352 110.9726 111.0311 111.5353 107.5723 107.7853 107.7707 125.1948 111.9353 122.8677 110.9777 110.2285 110.1239 108.7417 108.8499 107.8439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 33 33 33 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 2 2 1 1 1 1 1 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 10 10 10 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 8 26 27 2 13 12 31 32 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 3 31 32 3 31 -85.3284 37.3248 154.409 -0.9155 179.6052 -1.1122 119.4196 -121.7104 -179.16 58.7414 -57.1572 -57.2204 -179.319 64.7824 58.7603 -63.3382 -179.2369 -179.5359 58.5913 -57.4625 58.4634 -63.4094 -179.4632 -57.4871 -179.3599 64.5863 -179.6195 -57.572 58.3594 -57.4955 64.552 -179.5166 58.3443 -179.6082 -63.6768 -179.4227 59.5015 -58.3761 -57.7925 -178.8683 63.2541 58.7314 -62.3443 179.778 -179.5311 -57.4371 58.288 58.2937 -179.6123 -63.8872 -57.4261 64.6679 -179.607 -175.9726 63.1623 -60.9697 -54.6116 -175.4767 60.3913 62.7765 -58.0886 177.7794 59.9154 -59.6742 -179.89 -61.969 178.4414 58.2256 -178.132 62.2785 -57.9374 -179.4348 59.1568 -58.0854 1.0718 -120.3366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272087 0.000000 3.538080 2.826171 0.000000 4.962286 5.412838 7.888819 0.000000 6.286307 6.747066 9.316143 1.534619 0.000000 3.792947 4.484537 6.957844 1.534714 2.535094 0.000000 7.495402 7.818900 10.345886 2.534990 1.534475 3.899715 0.000000 2.436676 3.215995 5.506457 2.531099 3.896475 1.532865 5.066087 0.000000 8.805343 9.155111 11.749802 3.901319 2.537055 5.072149 1.535265 6.394591 0.000000 1.465340 2.748478 4.793420 3.882988 5.053441 2.518354 6.379495 1.524354 7.590492 0.000000 10.028668 10.286705 12.833452 5.069189 3.897199 6.394542 2.534204 7.600286 1.527035 8.896307 0.000000 1.366945 1.207235 2.414264 5.570179 6.960739 4.554051 8.072458 3.125050 9.436545 2.432107 10.589967 0.000000 2.352945 2.447688 1.420776 6.827488 8.273921 5.895227 9.313664 4.400423 10.726053 3.739174 11.820719 1.521150 0.000000 5.127582 5.120661 7.661995 1.107633 2.176054 2.176788 2.765848 2.763792 4.194594 4.176803 5.189054 5.466988 6.726717 0.000000 5.046629 5.748272 7.973746 1.107223 2.176147 2.177533 2.765373 2.761979 4.194484 4.180992 5.188745 5.723564 6.810461 1.766326 0.000000 6.440392 7.226710 9.692996 2.177058 1.107103 2.767330 2.175684 4.191712 2.767581 5.176120 4.189586 7.295196 8.570826 3.093907 2.540883 0.000000 6.503901 6.737912 9.437755 2.176655 1.107283 2.766986 2.175553 4.192652 2.767794 5.172918 4.189527 7.095362 8.503975 2.539065 3.093606 1.766301 0.000000 4.142411 4.466923 7.116983 2.174898 2.766458 1.108109 4.192896 2.176108 5.191661 2.749568 6.576511 4.754606 6.211627 2.535531 3.093586 3.092889 2.535519 0.000000 4.045343 5.179758 7.457176 2.175334 2.763141 1.107547 4.191216 2.177726 5.188394 2.757698 6.574303 5.052538 6.307591 3.093319 2.541348 2.532594 3.086810 1.769664 0.000000 7.552813 8.055910 10.411959 2.767949 2.177585 4.195950 1.106948 5.186707 2.175301 6.566440 2.765430 8.180290 9.302431 3.090626 2.536017 2.541110 3.093815 4.736219 4.393746 0.000000 7.607068 7.621071 10.175270 2.767808 2.177359 4.195571 1.107080 5.187571 2.175231 6.563829 2.765474 8.002937 9.241215 2.536145 3.089617 3.093732 2.539967 4.392533 4.734299 1.764762 0.000000 2.593642 3.748991 5.619520 2.774829 4.201644 2.183000 5.197581 1.108244 6.589099 2.166917 7.692880 3.383241 4.365044 3.100332 2.543183 4.400517 4.743815 3.099557 2.546623 5.079195 5.379365 0.000000 2.752624 2.689881 5.168752 2.768357 4.197719 2.182034 5.191253 1.110373 6.584295 2.165835 7.686601 2.930319 4.234311 2.536967 3.088547 4.739970 4.399931 2.544903 3.100589 5.370162 5.073096 1.768465 0.000000 8.962474 9.148836 11.846927 4.196296 2.768955 5.192501 2.177113 6.579811 1.107680 7.671031 2.167648 9.536768 10.904992 4.394578 4.736580 3.091572 2.537345 5.072859 5.368289 3.093056 2.539045 6.947978 6.715580 0.000000 8.916517 9.514773 12.051319 4.196544 2.769117 5.192836 2.177254 6.579257 1.107604 7.673311 2.167712 9.686449 10.957193 4.736976 4.395293 2.537400 3.092222 5.373563 5.069995 2.539681 3.093127 6.718121 6.943228 1.767291 0.000000 2.099033 2.531607 4.827384 4.279908 5.311109 2.879358 6.682744 2.202764 7.810870 1.103830 9.155216 2.608600 4.044231 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1.13234 0.85933 0.94917 0.87503 1.09200 1.18058 1.17140 0.27356 0.38734 0.31625 1.13245 0.85923 0.97325 0.83408 1.20234 1.09473 1.11592 0.38664 0.38002 0.24050 1.13230 0.85955 0.94512 0.89085 1.12772 1.35487 0.97651 0.41590 0.53246 0.19478 1.17429 0.81421 0.72419 0.61341 0.86563 0.88060 0.91502 0.04930 0.14145 0.21033 1.17429 0.81421 0.72437 0.61111 0.86656 0.88231 0.91319 0.04855 0.14359 0.20208 1.17428 0.81422 0.72285 0.62030 0.86135 0.88628 0.91665 0.04882 0.14290 0.20485 1.17430 0.81422 0.72534 0.60548 0.86607 0.88099 0.91291 0.04121 0.14063 0.19900 1.17426 0.81422 0.72529 0.61153 0.86161 0.88244 0.93239 0.04403 0.13339 0.19920 1.17429 0.81427 0.72487 0.59932 0.86143 0.88440 0.91450 0.05334 0.13902 0.19400 1.17443 0.81410 0.75003 0.62650 0.73653 0.86748 0.98213 0.03705 0.11975 0.22643 1.17423 0.81433 0.72642 0.67299 0.89718 0.90214 0.91970 0.17985 0.19221 0.22994 1.17457 0.81399 0.81490 0.19386 0.86373 0.78348 0.83194 0.08331 0.12001 0.09334 1.17432 0.81421 0.74599 0.62654 0.81494 0.95115 0.85816 0.10132 0.19371 0.11649 0.51461 0.28212 0.51495 0.28582 0.51509 0.28977 0.51490 0.28836 0.51407 0.28135 0.51474 0.28599 0.51496 0.29268 0.51485 0.29171 0.51154 0.27549 0.51063 0.25251 0.51496 0.28768 0.51503 0.28825 0.51178 0.25563 0.51521 0.25729 0.51506 0.27129 0.51512 0.27167 0.51562 0.26549 0.50618 0.24347 0.51104 0.27060 0.48129 0.16246 2.8715 -0.2430 1.2411 3.1376 -101.7586 -78.1954 -81.8042 2.3728 -3.3277 1.6672 -14.5058 9.0573 5.4485 2.3728 -3.3277 1.6672 56.2343 14.5539 20.3203 -37.2234 6.7321 25.4270 -28.3810 1.4532 6.6211 -7.0625 -9552.0344 -327.0537 -299.9495 -105.1265 -198.3897 -84.3915 -50.5166 -68.8394 -28.4680 -1433.2926 -1380.2289 -98.3234 -4.5601 -26.0710 -9.7794 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 0 168.10519999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340267 0.000000 3.672208 2.743954 0.000000 5.074937 5.562767 7.852818 0.000000 6.418477 6.856371 9.284219 1.545217 0.000000 3.876141 4.552606 6.953634 1.545468 2.579254 0.000000 7.655867 7.988670 10.301744 2.581094 1.545202 3.962647 0.000000 2.502313 3.374216 5.525508 2.573520 3.958357 1.547297 5.154598 0.000000 8.985016 9.306134 11.720769 3.964648 2.581986 5.161227 1.545890 6.502986 0.000000 1.502284 2.799997 4.908131 3.929174 5.123508 2.544261 6.471922 1.532735 7.705466 0.000000 10.232182 10.483622 12.796804 5.157463 3.960506 6.503094 2.576373 7.730950 1.543888 9.032312 0.000000 1.377965 1.257338 2.453146 5.702365 7.081688 4.622673 8.242552 3.230295 9.605836 2.455448 10.796932 0.000000 2.407853 2.447722 1.450793 7.008597 8.450373 6.014994 9.539959 4.536395 10.954251 3.807268 12.086833 1.525821 0.000000 5.214234 5.274245 7.529659 1.109656 2.180311 2.179116 2.804801 2.802232 4.251400 4.218739 5.269304 5.583468 6.862231 0.000000 5.179607 5.973741 8.003297 1.109977 2.180093 2.181028 2.816428 2.796666 4.254953 4.222112 5.282396 5.914039 7.073107 1.776327 0.000000 6.589325 7.336178 9.738957 2.180675 1.110295 2.814372 2.180070 4.250533 2.807185 5.248654 4.249742 7.427060 8.780919 3.096020 2.530720 0.000000 6.606904 6.770221 9.347578 2.180167 1.110284 2.801330 2.179379 4.246571 2.812999 5.233704 4.248347 7.158175 8.604936 2.540312 3.095613 1.776399 0.000000 4.186169 4.417866 7.032976 2.177919 2.809908 1.109786 4.245838 2.185070 5.279036 2.770849 6.677457 4.738567 6.228818 2.526889 3.094392 3.147358 2.574250 0.000000 4.150791 5.241431 7.548992 2.179651 2.802997 1.110062 4.250784 2.186465 5.275453 2.779890 6.683814 5.133126 6.470994 3.094257 2.538891 2.580762 3.114330 1.778639 0.000000 7.729862 8.280037 10.415946 2.809010 2.181812 4.255802 1.110376 5.272360 2.179447 6.659392 2.805490 8.391969 9.588554 3.121599 2.587707 2.540127 3.096441 4.785382 4.455127 0.000000 7.750382 7.789249 10.058923 2.814100 2.180849 4.250013 1.110182 5.274784 2.179500 6.651495 2.798833 8.161426 9.435054 2.580798 3.149698 3.096181 2.532339 4.430553 4.784683 1.775919 0.000000 2.702167 4.022154 5.743930 2.817823 4.255015 2.185389 5.289964 1.107137 6.693637 2.166308 7.827791 3.593004 4.637897 3.149761 2.584886 4.441691 4.788150 3.100526 2.535659 5.172589 5.479728 0.000000 2.767502 2.871926 5.051270 2.806946 4.251797 2.183401 5.275388 1.106296 6.687166 2.166113 7.811467 3.010428 4.300880 2.579397 3.123505 4.788798 4.448526 2.538184 3.099974 5.449201 5.160172 1.785459 0.000000 9.117061 9.242102 11.771043 4.249502 2.804490 5.270732 2.178275 6.679053 1.109320 7.774624 2.181353 9.660563 11.072537 4.447333 4.786053 3.120648 2.578442 5.152662 5.439626 3.093310 2.535819 7.041203 6.812957 0.000000 9.105392 9.664105 12.081342 4.250331 2.811488 5.282032 2.178543 6.682400 1.109296 7.788100 2.182052 9.861077 11.208044 4.783568 4.439256 2.579730 3.141590 5.468129 5.160462 2.530684 3.093458 6.809344 7.038278 1.774702 0.000000 2.126593 2.491109 4.930562 4.266179 5.307146 2.836701 6.704258 2.192323 7.849014 1.105035 9.216607 2.584251 4.053907 4.439100 4.799024 5.508352 5.183161 2.609041 3.184016 7.060413 6.812594 3.096497 2.511451 7.761449 7.987033 0.000000 2.058382 3.788002 5.670171 4.268837 5.297938 2.826668 6.708493 2.197558 7.842792 1.102168 9.222031 3.271666 4.438191 4.798416 4.462771 5.188743 5.466025 3.148765 2.608042 6.842112 7.057186 2.533422 3.099406 7.950926 7.768452 1.811916 0.000000 10.341115 10.368894 12.641411 5.316587 4.281514 6.716972 2.844102 7.849912 2.197867 9.197492 1.106441 10.773308 12.043920 5.194208 5.508967 4.812512 4.465635 6.827286 7.067747 3.171365 2.613410 7.997826 7.773573 2.546266 3.108253 9.328705 9.512836 0.000000 10.329932 10.748019 12.931046 5.316298 4.286132 6.725624 2.843178 7.851887 2.198712 9.208562 1.106580 10.953493 12.167999 5.485029 5.207058 4.479370 4.815513 7.070027 6.854123 2.619386 3.158339 7.791934 7.971679 3.108454 2.550059 9.518259 9.359889 1.785504 0.000000 11.156016 11.409197 13.786856 6.097404 4.780068 7.357521 3.539786 8.662034 2.204300 9.901080 1.105559 11.744401 13.068062 6.261249 6.269518 4.936121 4.938332 7.458071 7.459263 3.820537 3.816730 8.794902 8.783740 2.530209 2.529240 10.038789 10.037662 1.787107 1.787053 0.000000 2.665026 3.147862 2.107845 7.639183 9.030266 6.507575 10.209522 5.085331 11.580680 4.091671 12.779070 2.154327 1.107667 7.617312 7.698264 9.249743 9.173564 6.707175 6.807915 10.256893 10.194705 5.169741 5.046177 11.690265 11.749792 4.325229 4.491266 12.806092 12.859693 13.732068 0.000000 2.658500 3.159732 2.106228 6.926149 8.426588 6.088471 9.413030 4.547676 10.877648 4.083540 11.934177 2.155426 1.107259 6.790028 6.822110 8.747183 8.717326 6.482341 6.528156 9.337178 9.317587 4.393143 4.330666 11.103270 11.123380 4.574782 4.662317 11.900568 11.917734 12.948890 1.790138 0.000000 3.708082 2.153164 0.996971 7.468970 8.845179 6.591221 9.856934 5.264871 11.240295 4.709617 12.317147 2.345246 1.992091 7.067052 7.739945 9.368471 8.814447 6.543431 7.275480 10.062093 9.556070 5.651037 4.674222 11.216651 11.654532 4.553057 5.584047 12.115685 12.523169 13.287653 2.739908 2.750893 0.000000 2.6859943 0.1553416 0.1515642 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5794 LenP2D= 18723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.47D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.550447428794 -617.680477025360 -0.130029596566 -617.808227025600 -0.127750000240 -616.829740658225 0.978486367375 -617.810151739067 -0.980411080842 -617.922515894777 -0.112364155709 -617.924617394692 -0.002101499916 -617.924929094803 -0.000311700110 -617.924964859747 -0.000035764944 -617.924729094186 0.000235765561 -617.924728811047 0.000000283139 -617.924729239945 -0.000000428897 -617.924729280930 -0.000000040985 -617.924729296873 -0.000000015943 -617.924729297907 -0.000000001034 -617.924729297928 -0.000000000022 -617.924729297940 -0.000000000012 -617.924729298 17 6.153993938842e+02 -2.989993572805e+03 9.828588046025e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12972935e+00 -9.56192160e-02 4.88282597e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010947459 -0.002745453 0.016708283 0.014314352 0.012488715 -0.068760915 -0.020067810 0.000385128 -0.020923298 0.000343217 0.005406386 0.000747234 -0.000641379 -0.005821414 -0.001488358 -0.000720795 -0.003223113 -0.001363353 0.001768785 0.005575682 0.001099809 0.000563644 0.000586173 -0.002947730 0.000971548 -0.000591243 -0.000161828 0.000391833 0.000261964 0.005924356 0.006025740 0.001602096 -0.000121563 -0.016702604 -0.015642819 0.060818622 -0.005626487 -0.000586260 0.008509040 -0.000185238 0.000751871 -0.001448872 -0.000014533 -0.000391936 0.001982035 0.000117158 -0.000499769 0.001974373 -0.000139564 0.000477970 -0.001862199 0.000303630 0.000196611 -0.001307003 0.000181737 -0.000470886 0.001586962 0.000117360 -0.000695649 0.002152016 -0.000134392 0.000532987 -0.002038211 -0.000064707 0.002457566 0.002477192 0.000435617 0.003023747 0.001228098 -0.000926353 0.000377154 -0.001077006 -0.000804671 -0.000241331 0.001254853 0.002784966 0.001140402 -0.000825467 0.006886801 0.002338754 -0.003062891 -0.001347827 -0.002127424 -0.006318232 -0.000557302 -0.005047928 0.004667041 0.006562801 0.002510797 0.000228123 0.010655269 -0.002405270 -0.001971094 0.005677538 -0.000561357 0.004649841 0.000779127 0.000937848 -0.000329856 0.068760915 0.010689928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.935656042502 -617.935685876421 -0.000029833919 -617.935685538751 0.000000337670 -617.935685942302 -0.000000403551 -617.935685963648 -0.000000021346 -617.935685966990 -0.000000003342 -617.935685967059 -0.000000000069 -617.935685967060 -0.000000000001 -617.935685967 8 6.148416425910e+02 -2.969633806475e+03 9.729249262313e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 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 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 -18.821973 -18.779820 -18.757481 -10.042718 -9.965088 -9.963085 -9.906483 -9.902978 -9.895103 -9.891070 -9.889677 -9.888439 -9.880451 -1.025544 -0.952531 -0.925616 -0.743414 -0.721080 -0.694055 -0.666932 -0.633146 -0.592433 -0.549833 -0.524250 -0.514061 -0.511487 -0.484240 -0.442464 -0.438386 -0.434443 -0.420617 -0.403002 -0.396735 -0.388402 -0.380834 -0.364421 -0.360821 -0.351000 -0.338064 -0.327035 -0.323149 -0.311728 -0.298438 -0.297631 -0.285991 -0.284210 -0.282945 -0.278506 -0.275517 -0.261795 -0.250978 -0.218607 -0.058546 0.029349 0.055959 0.076572 0.083370 0.087797 0.094649 0.107413 0.115130 0.116878 0.125946 0.137309 0.145353 0.148193 0.153526 0.157891 0.161026 0.165127 0.169972 0.176455 0.180288 0.184460 0.188222 0.191341 0.196797 0.202795 0.209121 0.210663 0.220725 0.233409 0.237416 0.241239 0.255137 0.267327 0.273107 0.277571 0.295539 0.297828 0.300840 0.305028 0.309224 0.314421 0.323965 0.345219 0.349495 0.359768 0.361393 0.369745 0.393026 0.400465 0.411544 0.432036 0.443871 0.456536 0.480566 0.484728 0.492785 0.498742 0.512592 0.532593 0.552139 0.561053 0.604996 0.664078 0.668500 0.677850 0.686278 0.768766 0.800437 0.822627 0.826384 0.844577 0.862462 0.878912 0.894131 0.907361 0.917358 0.959891 0.965987 0.973260 0.974861 0.987889 1.005789 1.017606 1.042179 1.063711 1.067237 1.082970 1.092120 1.111389 1.131992 1.143625 1.161033 1.163626 1.171876 1.184713 1.214180 1.252122 1.287563 1.317372 1.399920 1.513149 1.598195 1.647217 1.722672 22.348334 22.467636 22.527733 22.561481 22.570442 22.606704 22.637826 22.659692 22.673450 22.683485 41.469116 41.500172 41.511716 29.115721 29.117486 29.119015 15.956939 15.958776 15.957850 15.957185 15.958230 15.958133 15.958153 15.958962 15.958269 15.957717 2.481459 2.709281 2.665583 1.383525 1.398357 1.502652 1.566561 1.557409 1.568510 1.508656 1.243809 1.403676 1.529289 1.528277 1.280822 1.067705 1.941554 1.038163 1.393301 1.234277 1.408992 1.109997 1.257193 1.300439 1.317572 1.449844 1.398768 1.237161 1.648542 1.184918 1.176391 2.185770 1.073818 1.294121 1.935218 1.017751 1.876781 2.376233 2.236015 2.290128 2.239206 1.629790 0.976258 1.286623 0.953893 1.126784 1.178837 1.107883 1.117255 1.484841 1.454572 1.134969 1.269258 1.291612 1.418023 1.106743 1.142177 1.385089 0.986574 1.283513 1.509277 1.225200 1.113559 1.607483 1.500779 1.670708 1.195770 1.609429 1.344533 1.636530 1.449000 1.380899 1.403114 1.330130 1.259960 1.393150 1.252450 1.392254 1.136543 1.796638 1.828434 1.907396 1.658460 2.127684 1.672744 1.725591 1.690082 1.682155 1.479014 2.416295 2.205338 2.160113 1.982232 2.621508 2.180365 2.893883 1.810749 2.645991 1.280324 1.935183 2.290595 2.667804 2.379514 2.469555 2.115569 2.043419 2.542694 2.671954 2.623606 2.954334 2.941712 2.780947 2.979532 2.675688 2.813525 3.041907 3.066748 2.880281 2.902622 2.515118 2.974435 3.078917 3.050140 2.499083 2.597496 2.953972 2.574181 2.607620 2.587689 2.696089 2.586024 2.552872 2.591691 2.637614 2.602475 2.744971 2.864358 2.875844 2.806888 2.849944 2.934716 4.663171 5.112089 5.011948 57.408261 57.413865 57.411174 57.385105 57.410748 57.405881 57.394754 57.380973 57.376060 57.371778 105.854198 105.846746 105.844004 6.148416425910D+02 PT1951.900S 2017-12-10T14:23:32.000+01:00 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.236998 -0.219172 -0.430071 -0.388431 -0.380261 -0.392495 -0.360137 -0.378368 -0.359438 -0.334416 -0.708993 0.226884 -0.396828 0.203268 0.199231 0.195138 0.196742 0.204575 0.199274 0.192362 0.193440 0.212971 0.236856 0.197364 0.196717 0.232586 0.227500 0.213645 0.213204 0.218886 0.250349 0.218362 0.356251 0.00000 -9.96309 -9.90648 -9.90298 -9.89510 -9.89107 -9.88968 -9.88844 -9.88045 -1.02554 -0.95253 -0.92562 -0.74341 -0.72108 -0.69406 -0.66693 -0.63315 -0.59243 -0.54983 -0.52425 -0.51406 -0.51149 -0.48424 -0.44246 -0.43839 -0.43444 -0.42062 -0.40300 -0.39674 -0.38840 -0.38083 -0.36442 -0.36082 -0.35100 -0.33806 -0.32704 -0.32315 -0.31173 -0.29844 -0.29763 -0.28599 -0.28421 -0.28295 -0.27851 -0.27552 -0.26179 -0.25098 -0.21861 -0.05855 0.02935 0.05596 0.07657 0.08337 0.08780 0.09465 0.10741 0.11513 0.11688 0.12595 0.13731 0.14535 0.14819 0.15353 0.15789 0.16103 0.16513 0.16997 0.17646 0.18029 0.18446 0.18822 0.19134 0.19680 0.20279 0.20912 0.21066 0.22072 0.23341 0.23742 0.24124 0.25514 0.26733 0.27311 0.27757 0.29554 0.29783 0.30084 0.30503 0.30922 0.31442 0.32396 0.34522 0.34950 0.35977 0.36139 0.36974 0.39303 0.40046 0.41154 0.43204 0.44387 0.45654 0.48057 0.48473 0.49278 0.49874 0.51259 0.53259 0.55214 0.56105 0.60500 0.66408 0.66850 0.67785 0.68628 0.76877 0.80044 0.82263 0.82638 0.84458 0.86246 0.87891 0.89413 0.90736 0.91736 0.95989 0.96599 0.97326 0.97486 0.98789 1.00579 1.01761 1.04218 1.06371 1.06724 1.08297 1.09212 1.11139 1.13199 1.14362 1.16103 1.16363 1.17188 1.18471 1.21418 1.25212 1.28756 1.31737 1.39992 1.51315 1.59820 1.64722 1.72267 22.34833 22.46764 22.52773 22.56148 22.57044 22.60670 22.63783 22.65969 22.67345 22.68349 41.46912 41.50017 41.51172 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 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85929 0.95157 0.89088 1.07340 1.19853 1.14634 0.27366 0.40893 0.30540 1.13254 0.85917 0.97474 0.86344 1.21174 1.07879 1.08314 0.41541 0.39009 0.26061 1.13234 0.85951 0.94693 0.89915 1.19399 1.29862 0.94928 0.45822 0.50478 0.20468 1.17431 0.81422 0.72381 0.62061 0.85743 0.87827 0.91612 0.04873 0.14067 0.20588 1.17431 0.81422 0.72392 0.61845 0.85907 0.87977 0.91307 0.04870 0.14463 0.19504 1.17430 0.81424 0.72266 0.62638 0.85233 0.88321 0.91778 0.04922 0.14359 0.19116 1.17432 0.81424 0.72491 0.61223 0.85888 0.87824 0.91261 0.04143 0.14101 0.19542 1.17427 0.81423 0.72599 0.61366 0.85218 0.88250 0.93459 0.04189 0.13019 0.20740 1.17431 0.81428 0.72451 0.60715 0.85357 0.88107 0.91431 0.05345 0.14132 0.19215 1.17446 0.81410 0.74923 0.63740 0.71699 0.86706 0.98530 0.03490 0.12642 0.21418 1.17426 0.81436 0.72493 0.68452 0.88845 0.89661 0.91396 0.17662 0.19340 0.22829 1.17465 0.81404 0.81381 0.22244 0.85815 0.76888 0.81124 0.08333 0.13724 0.08977 1.17433 0.81422 0.74446 0.62474 0.86183 0.94645 0.80867 0.13121 0.19017 0.06580 0.51341 0.28737 0.51348 0.29151 0.51358 0.29639 0.51343 0.29501 0.51298 0.28613 0.51346 0.29322 0.51343 0.29805 0.51341 0.29686 0.51188 0.27547 0.51180 0.25524 0.51409 0.29044 0.51416 0.29089 0.51018 0.25429 0.51540 0.25524 0.51088 0.27867 0.51087 0.27929 0.51132 0.27251 0.50771 0.25629 0.50781 0.25671 0.47275 0.16350 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.240414 -0.269669 -0.447519 -0.380043 -0.371190 -0.374863 -0.353280 -0.376912 -0.356128 -0.320040 -0.695406 0.226449 -0.361878 0.199214 0.195003 0.190028 0.191560 0.200896 0.193315 0.188523 0.189732 0.212650 0.232961 0.195470 0.194948 0.235533 0.229353 0.210456 0.209846 0.216162 0.236002 0.235488 0.363749 0.00000 1.25411883e+00 4.30426436e-01 8.45217120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1877 1.0940 2.1483 3.9967 -101.1024 -81.9011 -83.2725 -5.5169 -8.5759 -0.8019 -12.3438 6.8576 5.4862 -5.5169 -8.5759 -0.8019 53.0694 24.9065 22.5361 -19.2313 51.8878 58.5942 -14.5188 7.4504 14.0664 8.8862 -9564.7192 -340.1540 -344.7426 -372.7691 -409.0738 -135.4186 -70.1959 -84.4988 -42.9676 -1562.6826 -1509.2170 -115.4637 -105.7260 -65.3304 -45.5562 0 -617.935686 6.537E-9 1.434E-5 -9.1772846,5.0984552,4.0788294,-4.1016608,-6.3759621,-0.5961899 C01 [X(C10H20O3)] 1.2541188 0.4304264 0.8452171 @ -0.000023616 -0.000010261 -0.000042256 -0.000001877 0.000010634 -0.000022652 0.000028185 0.000008815 0.000022351 0.000001577 -0.000003204 -0.000002061 -0.000000504 0.000001179 0.000000737 -0.000008990 -0.000001645 0.000004019 -0.000000010 0.000004151 -0.000005463 0.000000609 0.000001495 -0.000002390 0.000001743 0.000000092 -0.000001246 0.000010912 -0.000007359 0.000012294 -0.000005890 0.000010063 -0.000006860 0.000048798 0.000007321 0.000078314 -0.000049064 -0.000034143 -0.000037866 0.000000584 0.000003989 -0.000003582 0.000000964 -0.000004142 -0.000004383 0.000000603 -0.000003606 0.000004389 -0.000001685 0.000004809 0.000004377 -0.000001127 0.000000755 0.000007016 0.000001401 -0.000004678 0.000006408 -0.000000155 -0.000002714 -0.000007554 0.000000281 0.000008173 -0.000006193 0.000002279 -0.000009385 -0.000001359 -0.000000185 0.000000628 -0.000001294 -0.000001050 0.000009521 0.000001991 -0.000000593 -0.000000204 0.000001240 -0.000003486 -0.000000732 0.000009182 0.000002290 -0.000008804 0.000008700 0.000000447 0.000010067 -0.000009694 0.000001477 0.000001803 -0.000009604 0.000000187 0.000007589 -0.000004528 0.000004027 0.000002113 0.000010494 -0.000000110 -0.000003944 -0.000010435 -0.000008023 0.000001623 0.000007909 168.10519999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000225049 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1431.inp" -scrdir="/scratch/" chk=000225049-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225049 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000198 0.000056 0.085009 0.024764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.131639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.9315457079 170 392 170 52 52 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 33 33 33 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 0 168.10519999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340267 0.000000 3.672208 2.743954 0.000000 5.074937 5.562766 7.852817 0.000000 6.418477 6.856371 9.284219 1.545217 0.000000 3.876141 4.552605 6.953633 1.545468 2.579254 0.000000 7.655867 7.988669 10.301743 2.581093 1.545202 3.962647 0.000000 2.502314 3.374216 5.525508 2.573519 3.958356 1.547296 5.154597 0.000000 8.985015 9.306134 11.720769 3.964647 2.581986 5.161227 1.545890 6.502985 0.000000 1.502284 2.799996 4.908130 3.929174 5.123508 2.544261 6.471921 1.532736 7.705466 0.000000 10.232183 10.483623 12.796804 5.157463 3.960507 6.503095 2.576374 7.730950 1.543888 9.032312 0.000000 1.377966 1.257338 2.453145 5.702365 7.081688 4.622673 8.242552 3.230296 9.605836 2.455448 10.796933 0.000000 2.407853 2.447723 1.450792 7.008597 8.450373 6.014993 9.539958 4.536396 10.954251 3.807268 12.086833 1.525821 0.000000 5.214234 5.274245 7.529659 1.109656 2.180311 2.179116 2.804800 2.802231 4.251399 4.218739 5.269304 5.583468 6.862232 0.000000 5.179606 5.973740 8.003297 1.109976 2.180093 2.181028 2.816428 2.796666 4.254953 4.222112 5.282397 5.914039 7.073106 1.776327 0.000000 6.589326 7.336178 9.738956 2.180675 1.110295 2.814372 2.180070 4.250532 2.807185 5.248655 4.249742 7.427061 8.780919 3.096020 2.530720 0.000000 6.606904 6.770221 9.347578 2.180167 1.110284 2.801330 2.179379 4.246570 2.812999 5.233704 4.248348 7.158175 8.604936 2.540311 3.095613 1.776398 0.000000 4.186170 4.417866 7.032976 2.177919 2.809908 1.109786 4.245837 2.185070 5.279035 2.770850 6.677457 4.738568 6.228819 2.526889 3.094392 3.147358 2.574250 0.000000 4.150792 5.241432 7.548992 2.179650 2.802996 1.110062 4.250783 2.186465 5.275452 2.779891 6.683814 5.133126 6.470995 3.094257 2.538890 2.580762 3.114329 1.778640 0.000000 7.729863 8.280037 10.415946 2.809010 2.181812 4.255802 1.110375 5.272359 2.179447 6.659393 2.805491 8.391969 9.588555 3.121599 2.587707 2.540126 3.096441 4.785382 4.455127 0.000000 7.750383 7.789250 10.058923 2.814100 2.180850 4.250014 1.110182 5.274784 2.179500 6.651496 2.798833 8.161426 9.435055 2.580798 3.149699 3.096181 2.532340 4.430553 4.784683 1.775919 0.000000 2.702167 4.022154 5.743929 2.817823 4.255015 2.185390 5.289964 1.107137 6.693637 2.166309 7.827792 3.593004 4.637897 3.149761 2.584886 4.441691 4.788151 3.100527 2.535660 5.172589 5.479729 0.000000 2.767502 2.871926 5.051270 2.806946 4.251797 2.183400 5.275387 1.106296 6.687166 2.166113 7.811468 3.010428 4.300880 2.579397 3.123505 4.788798 4.448525 2.538184 3.099974 5.449201 5.160173 1.785458 0.000000 9.117061 9.242101 11.771042 4.249502 2.804490 5.270732 2.178275 6.679052 1.109320 7.774625 2.181353 9.660564 11.072537 4.447333 4.786053 3.120648 2.578442 5.152662 5.439626 3.093310 2.535819 7.041204 6.812957 0.000000 9.105392 9.664105 12.081341 4.250330 2.811487 5.282032 2.178543 6.682399 1.109295 7.788100 2.182052 9.861077 11.208044 4.783567 4.439256 2.579729 3.141589 5.468128 5.160461 2.530684 3.093457 6.809344 7.038278 1.774702 0.000000 2.126593 2.491109 4.930562 4.266179 5.307146 2.836700 6.704258 2.192324 7.849014 1.105035 9.216608 2.584252 4.053907 4.439100 4.799024 5.508352 5.183161 2.609041 3.184017 7.060413 6.812595 3.096498 2.511452 7.761450 7.987033 0.000000 2.058381 3.788001 5.670170 4.268837 5.297938 2.826668 6.708493 2.197558 7.842792 1.102168 9.222032 3.271666 4.438191 4.798416 4.462771 5.188743 5.466025 3.148765 2.608043 6.842112 7.057187 2.533422 3.099405 7.950926 7.768452 1.811915 0.000000 10.341116 10.368894 12.641412 5.316587 4.281514 6.716973 2.844103 7.849911 2.197868 9.197493 1.106441 10.773309 12.043920 5.194208 5.508968 4.812512 4.465636 6.827286 7.067747 3.171365 2.613410 7.997827 7.773573 2.546266 3.108253 9.328706 9.512837 0.000000 10.329932 10.748018 12.931046 5.316297 4.286132 6.725624 2.843178 7.851886 2.198712 9.208562 1.106580 10.953493 12.167999 5.485029 5.207058 4.479369 4.815513 7.070026 6.854122 2.619386 3.158338 7.791934 7.971679 3.108454 2.550059 9.518259 9.359889 1.785504 0.000000 11.156016 11.409197 13.786856 6.097404 4.780068 7.357521 3.539786 8.662033 2.204300 9.901080 1.105558 11.744400 13.068062 6.261249 6.269518 4.936121 4.938332 7.458070 7.459263 3.820537 3.816729 8.794902 8.783740 2.530208 2.529240 10.038789 10.037662 1.787106 1.787053 0.000000 2.665025 3.147862 2.107845 7.639182 9.030266 6.507574 10.209521 5.085331 11.580679 4.091670 12.779070 2.154326 1.107667 7.617311 7.698263 9.249743 9.173563 6.707175 6.807915 10.256892 10.194705 5.169740 5.046177 11.690264 11.749791 4.325229 4.491265 12.806092 12.859693 13.732068 0.000000 2.658500 3.159732 2.106228 6.926148 8.426588 6.088471 9.413029 4.547677 10.877648 4.083539 11.934178 2.155425 1.107259 6.790028 6.822109 8.747182 8.717325 6.482342 6.528156 9.337178 9.317587 4.393143 4.330666 11.103270 11.123380 4.574782 4.662316 11.900568 11.917734 12.948889 1.790138 0.000000 3.708082 2.153164 0.996971 7.468970 8.845179 6.591221 9.856934 5.264871 11.240295 4.709616 12.317148 2.345246 1.992091 7.067052 7.739945 9.368471 8.814447 6.543432 7.275480 10.062093 9.556071 5.651037 4.674222 11.216651 11.654532 4.553057 5.584046 12.115685 12.523169 13.287653 2.739908 2.750893 0.000000 C10H20O3 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 0 168.10519999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,3,2,1/CRV:10.3,12.1/rA:33OO1OCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6859944 0.1553416 0.1515642 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= 7021 NPrTT= 34786 LenC2= 5794 LenP2D= 18723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.47D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.570750851455 -617.690492373348 -0.119741521893 -617.774308533101 -0.083816159753 -617.094553980261 0.679754552840 -617.874456164787 -0.779902184526 -617.923101081405 -0.048644916618 -617.934710523169 -0.011609441764 -617.935501817785 -0.000791294616 -617.935525862093 -0.000024044308 -617.935653700745 -0.000127838653 -617.935653728615 -0.000000027870 -617.935653779611 -0.000000050996 -617.935653790942 -0.000000011331 -617.935653794600 -0.000000003657 -617.935653795078 -0.000000000478 -617.935653795119 -0.000000000041 -617.935653795 16 6.148418498676e+02 -2.969634152329e+03 9.729251029580e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150086. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.14D-15 1.00D-09 XBig12= 1.09D+02 2.95D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.14D-15 1.00D-09 XBig12= 2.79D+01 1.30D+00. 99 vectors produced by pass 2 Test12= 6.14D-15 1.00D-09 XBig12= 4.29D-02 3.09D-02. 98 vectors produced by pass 3 Test12= 6.14D-15 1.00D-09 XBig12= 2.18D-05 4.08D-04. 43 vectors produced by pass 4 Test12= 6.14D-15 1.00D-09 XBig12= 1.34D-09 5.89D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.00D-09 XBig12= 9.12D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 441 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.917 -4.689 104.887 -3.368 -3.815 99.888 184.567 -10.813 182.390 -7.633 -23.504 180.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1104.900S 2017-12-10T14:28:17.000+01:00 -18.82197 -18.77982 -18.75748 -10.04271 -9.96509 -9.96308 -9.90648 -9.90298 -9.89510 -9.89107 -9.88967 -9.88844 -9.88045 -1.02554 -0.95253 -0.92561 -0.74341 -0.72108 -0.69405 -0.66693 -0.63314 -0.59243 -0.54983 -0.52425 -0.51406 -0.51149 -0.48424 -0.44246 -0.43838 -0.43444 -0.42061 -0.40300 -0.39673 -0.38840 -0.38083 -0.36442 -0.36082 -0.35100 -0.33806 -0.32703 -0.32315 -0.31173 -0.29844 -0.29763 -0.28599 -0.28421 -0.28295 -0.27850 -0.27552 -0.26179 -0.25098 -0.21861 -0.05854 0.02935 0.05597 0.07657 0.08337 0.08780 0.09465 0.10741 0.11513 0.11688 0.12595 0.13731 0.14535 0.14819 0.15353 0.15789 0.16103 0.16513 0.16997 0.17646 0.18029 0.18446 0.18822 0.19135 0.19680 0.20279 0.20912 0.21066 0.22072 0.23341 0.23742 0.24124 0.25515 0.26735 0.27311 0.27757 0.29555 0.29783 0.30085 0.30504 0.30921 0.31442 0.32397 0.34522 0.34950 0.35979 0.36140 0.36976 0.39304 0.40047 0.41155 0.43204 0.44388 0.45654 0.48058 0.48473 0.49279 0.49875 0.51260 0.53259 0.55216 0.56107 0.60499 0.66410 0.66851 0.67786 0.68628 0.76878 0.80046 0.82264 0.82639 0.84458 0.86246 0.87892 0.89413 0.90736 0.91736 0.95990 0.96599 0.97326 0.97486 0.98789 1.00579 1.01760 1.04218 1.06370 1.06725 1.08297 1.09212 1.11139 1.13200 1.14362 1.16103 1.16363 1.17187 1.18472 1.21418 1.25212 1.28757 1.31737 1.39992 1.51315 1.59820 1.64722 1.72267 22.34834 22.46764 22.52774 22.56148 22.57045 22.60671 22.63783 22.65969 22.67345 22.68349 41.46912 41.50018 41.51172 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.240451 -0.269720 -0.447531 -0.379999 -0.371170 -0.374839 -0.353255 -0.376919 -0.356071 -0.319986 -0.695401 0.226574 -0.361855 0.199193 0.194990 0.190013 0.191554 0.200893 0.193303 0.188511 0.189714 0.212638 0.232942 0.195452 0.194928 0.235524 0.229336 0.210450 0.209833 0.216158 0.235971 0.235473 0.363746 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.240451 -0.269720 -0.083784 0.014184 0.010397 0.019358 0.024970 0.068662 0.034309 0.144874 -0.058960 0.226574 0.109589 0.00000 -1.29593448e+00 8.71501649e-01 -1.83432022e-01 1.55916775e+02 -4.68905240e+00 1.04886642e+02 -3.36821147e+00 -3.81549279e+00 9.98878483e+01 -20.5092 -6.7075 0.0004 0.0007 0.0008 3.9026 16.6551 27.4955 37.0424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0944 26.5534 37.0290 50.9426 62.7356 76.8769 85.7190 93.8083 131.3626 136.3414 165.1220 200.3338 216.9985 226.2096 286.0875 316.3027 331.2649 361.8968 425.4319 462.9657 517.9218 559.5032 648.3857 720.8256 730.0275 753.2063 792.0880 832.2802 862.1866 887.3364 912.2362 940.1699 991.6863 1008.8880 1013.6745 1016.7333 1025.1554 1045.0585 1072.6615 1076.2768 1081.4251 1122.2778 1166.6122 1183.0208 1185.7473 1193.1930 1218.4203 1230.1849 1254.9781 1262.0199 1265.5643 1278.7289 1285.5896 1291.3095 1295.0499 1302.9043 1335.9079 1352.7455 1355.3095 1368.1999 1388.4771 1395.8842 1453.7563 1459.4793 1461.3922 1462.3194 1466.8072 1471.6225 1476.0306 1478.5823 1485.3183 1488.8163 1623.5523 2949.9824 2952.5122 2955.6645 2963.0707 2968.5596 2971.4348 2985.4886 2986.7505 2992.6009 2994.6566 3005.7655 3023.0601 3023.8428 3030.0972 3038.0935 3056.3685 3067.8167 3071.0597 3106.8480 3469.5402 2.5257 2.6440 3.9764 3.8008 4.8934 1.8784 2.5877 2.6902 1.8716 2.1277 3.5351 5.1830 3.4226 1.1153 2.9796 3.4375 1.3261 3.7479 3.0158 3.4271 3.5609 3.5041 4.6221 1.0630 1.0831 1.1120 1.2272 2.9853 1.4638 1.9286 4.4566 1.2860 4.6780 1.1421 1.9668 3.8843 4.5317 3.2747 2.7340 2.4468 2.1567 2.8323 1.7808 1.0867 3.0295 1.7312 1.2807 1.3781 1.3440 1.2928 1.2558 1.0287 1.1074 1.1158 1.1243 1.3092 1.4105 1.6224 1.6278 1.3389 1.2171 1.4304 1.1018 1.0725 1.0718 1.0742 1.0689 1.0786 1.0429 1.0797 1.0879 1.0955 8.0010 1.0590 1.0589 1.0590 1.0591 1.0589 1.0365 1.0969 1.0578 1.0676 1.0908 1.1020 1.1036 1.0590 1.1036 1.1045 1.1036 1.1008 1.0992 1.1085 1.0652 0.0002 0.0011 0.0032 0.0058 0.0113 0.0065 0.0112 0.0139 0.0190 0.0233 0.0568 0.1226 0.0950 0.0336 0.1437 0.2026 0.0857 0.2892 0.3216 0.4328 0.5628 0.6463 1.1449 0.3254 0.3401 0.3717 0.4536 1.2184 0.6411 0.8947 2.1851 0.6697 2.7106 0.6849 1.1907 2.3658 2.8060 2.1072 1.8535 1.6700 1.4860 2.1018 1.4280 0.8961 2.5096 1.4522 1.1202 1.2287 1.2472 1.2131 1.1851 0.9910 1.0783 1.0963 1.1110 1.3094 1.4831 1.7492 1.7617 1.4767 1.3824 1.6421 1.3719 1.3460 1.3487 1.3534 1.3549 1.3763 1.3387 1.3908 1.4141 1.4307 12.4259 5.4296 5.4384 5.4509 5.4788 5.4976 5.3918 5.7602 5.5595 5.6333 5.7634 5.8660 5.9423 5.7054 5.9699 6.0067 6.0739 6.1038 6.1083 6.3040 7.5545 0.3220 1.0963 0.0734 1.7620 9.2036 1.8135 6.1471 0.1127 0.0257 0.0359 3.3619 4.2117 2.1249 0.0087 8.9136 50.5417 83.2300 9.1444 0.0839 0.1015 3.9759 24.6448 16.6828 14.3861 0.3720 4.0625 1.0648 11.6006 5.7327 4.1622 19.7516 0.3208 2.2926 1.1624 1.2655 37.2686 171.3953 3.0793 18.4373 0.1812 0.7820 17.3787 1.4689 6.9358 250.6807 48.4558 10.4159 4.0090 133.0013 5.9440 5.3231 0.8252 1.7259 0.1299 2.8918 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