Gaussian 09 GINC-KIMIK2070 CBGUSER 000271882 EM64L-G09RevD.01 15-Mar-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 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,12,7,5,9,6,8,4,3,1,2/E:(1,2)/rA:33OONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3;s2s7;s8;s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19272.inp" -scrdir="/scratch/" chk=000271882.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 000271882 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 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 4 30 9 12 6 8 21 5 6 13 7 14 15 16 17 9 18 19 10 11 20 22 23 24 25 26 27 28 29 31 32 33 1.4373 0.9745 1.4507 1.4369 1.4906 1.496 1.0257 1.5327 1.5486 1.1144 1.5289 1.1059 1.1124 1.1125 1.11 1.5287 1.1091 1.1106 1.5352 1.5382 1.1222 1.1029 1.1026 1.0944 1.0949 1.0982 1.0944 1.0954 1.0948 1.0973 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 6 6 8 1 1 1 5 5 6 4 4 4 7 7 14 3 3 3 4 4 16 5 5 5 9 9 18 3 3 3 10 10 11 2 2 2 7 7 22 8 8 8 24 24 25 8 8 8 27 27 28 2 2 2 31 31 32 1 2 3 3 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 12 12 12 30 12 8 21 21 5 6 13 6 13 13 7 14 15 14 15 15 4 16 17 16 17 17 9 18 19 18 19 19 10 11 20 11 20 20 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 32 33 33 111.5038 113.4729 113.5102 109.6469 110.2734 111.5954 107.263 101.8349 112.3576 111.8499 111.3753 111.3807 110.3706 108.4022 110.5418 110.5803 105.3776 108.571 113.8711 109.3917 108.5017 110.241 106.2328 111.2582 110.9039 110.5906 109.3495 109.798 104.7391 107.5096 113.687 107.2827 110.5524 108.8734 108.7953 103.25 109.207 109.0663 112.5358 112.6792 109.8324 111.0617 112.2759 110.8055 107.5828 107.7502 107.153 111.8008 111.0556 112.0153 107.1914 107.5253 106.9838 102.5916 110.7533 110.7612 110.5938 110.5956 111.2423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 12 12 12 9 9 9 8 8 8 21 21 21 6 6 6 21 21 21 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 18 18 18 19 19 19 3 3 3 11 11 11 20 20 20 3 3 3 10 10 10 20 20 20 1 1 1 2 2 2 2 2 2 3 3 3 3 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 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 9 9 9 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 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 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 5 6 13 7 22 23 31 32 33 4 16 17 4 16 17 10 11 20 10 11 20 7 14 15 7 14 15 7 14 15 3 16 17 3 16 17 3 16 17 9 18 19 9 18 19 9 18 19 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -45.9175 77.5463 -165.3839 -179.1251 -59.1925 60.8425 -179.9961 61.9658 -61.9523 167.6957 -71.323 47.3522 -68.4881 52.4933 171.1684 -172.9623 64.3277 -56.0009 63.5633 -59.1467 -179.4753 -63.0604 60.1238 175.0626 176.4147 -60.4011 54.5376 50.291 173.4753 -71.586 165.8954 41.6594 -74.2894 -71.1103 164.6537 48.7049 55.2697 -68.9663 175.0849 175.9626 -62.0885 53.6598 52.8762 174.8251 -69.4266 -63.4313 58.5175 174.2658 179.4178 61.7964 -63.0584 56.5713 -61.0501 174.0951 -57.8223 -175.4437 59.7016 171.3071 -68.1909 51.5839 -64.0698 56.4322 176.2071 55.3899 175.8919 -64.3333 -62.4364 177.8877 58.3314 176.5423 56.8663 -62.69 57.0354 -62.6405 177.8032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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= 6555 NPrTT= 32193 LenC2= 5845 LenP2D= 19060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.35D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00282 0.00303 0.00341 0.00364 0.00386 0.00419 0.00470 0.00525 0.01021 0.01203 0.01720 0.03513 0.03599 0.03729 0.04081 0.04316 0.04662 0.04801 0.04871 0.04929 0.05261 0.05432 0.05470 0.05505 0.05565 0.05677 0.05818 0.05862 0.07671 0.08274 0.08445 0.08934 0.10041 0.10482 0.11143 0.12069 0.12142 0.12267 0.12852 0.13583 0.15439 0.15996 0.16000 0.16000 0.16000 0.16004 0.16019 0.16104 0.16241 0.16390 0.16825 0.17443 0.18421 0.20378 0.21709 0.21888 0.22605 0.23075 0.23151 0.27360 0.28196 0.28456 0.29026 0.29381 0.29657 0.30915 0.31414 0.31928 0.32186 0.32321 0.32573 0.32579 0.32644 0.32865 0.32986 0.33118 0.33372 0.33449 0.33895 0.34036 0.34200 0.34232 0.34269 0.34314 0.34366 0.34388 0.34517 0.37971 0.39630 0.42853 0.45881 0.52538 RFO step: Lambda=-2.40061608D-07. 1 2 3 0.00152212 0.00000302 0.00000000 0.00000323 0.00000128 0.00000128 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 2.79942 1.87462 2.77288 2.75797 2.79296 2.81077 1.94843 2.90922 2.92612 2.09200 2.91768 2.10405 2.09323 2.10716 2.09907 2.89267 2.09227 2.08972 2.91454 2.93790 2.09737 2.10743 2.10790 2.08797 2.09414 2.08551 2.08868 2.09051 2.09260 2.08175 2.10142 2.10141 1.88575 1.95953 2.03917 1.94710 1.93768 1.95104 1.91671 1.79531 1.97086 1.91461 1.90695 1.97333 1.89483 1.87502 1.92136 1.93271 1.86256 1.93690 1.99845 1.87925 1.87409 1.90510 1.86747 1.95907 1.91639 1.92084 1.89453 1.90472 1.86574 1.89783 1.99416 1.85426 1.93747 1.89022 1.88558 1.88112 1.91861 1.91832 1.93374 1.93114 1.88122 1.93743 1.93155 1.92823 1.87828 1.89996 1.88682 1.94400 1.93590 1.92941 1.88187 1.88662 1.88391 1.85806 1.94850 1.94838 1.90729 1.90716 1.89375 -0.96746 1.23426 -3.02034 3.14149 -1.03240 1.03552 -3.13978 1.06326 -1.05985 2.86885 -1.28934 0.78486 -1.15922 0.96578 3.03998 -3.02961 1.07859 -0.99855 0.99397 -1.18101 3.02503 -1.16448 0.97291 2.98101 2.94692 -1.19887 0.80922 0.81540 2.95279 -1.32230 2.92432 0.72816 -1.29043 -1.16843 2.91859 0.90001 0.96738 -1.22878 3.03582 3.05925 -1.11497 0.93420 0.93672 3.04569 -1.18832 -1.11875 0.99022 3.03939 3.12332 1.02353 -1.06196 1.00180 -1.09800 3.09970 -1.02564 -3.12544 1.07226 3.09127 -1.10744 0.98175 -0.98387 1.10061 -3.09339 1.08343 -3.11528 -1.02609 -0.97909 -3.07530 1.11876 -3.13283 1.05415 -1.03498 1.08026 -1.01595 -3.10508 -0.00017 0.00002 0.00002 -0.00004 0.00005 0.00000 0.00004 0.00005 0.00001 -0.00001 -0.00008 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00010 -0.00007 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00023 -0.00015 0.00009 0.00005 0.00006 -0.00002 -0.00002 -0.00002 0.00007 -0.00005 0.00011 -0.00008 -0.00003 0.00006 0.00000 0.00008 0.00002 0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00006 0.00005 0.00002 0.00005 0.00008 0.00006 0.00000 0.00005 -0.00004 -0.00004 0.00046 0.00040 0.00007 -0.00022 -0.00001 0.00004 0.00018 0.00008 -0.00017 0.00002 -0.00013 -0.00004 0.00004 0.00014 0.00016 -0.00015 -0.00017 0.00007 -0.00010 0.00005 0.00007 -0.00004 -0.00005 0.00029 0.00010 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0.00017 0.00010 -0.00001 -0.00027 0.00002 0.00008 0.00001 -0.00001 -0.00008 0.00003 -0.00004 0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00004 -0.00005 0.00000 -0.00002 -0.00003 0.00001 -0.00004 0.00005 0.00005 -0.00021 -0.00042 -0.00038 -0.00023 -0.00038 0.00023 0.00028 -0.00024 -0.00003 -0.00012 -0.00015 -0.00005 -0.00009 0.00001 -0.00003 0.00008 0.00010 -0.00002 0.00004 -0.00014 0.00010 -0.00009 0.00011 -0.00008 -0.00005 -0.00004 -0.00007 0.00004 0.00023 0.00012 -0.00021 -0.00030 0.00019 0.00013 0.00007 -0.00006 -0.00001 -0.00004 0.00006 0.00010 -0.00004 -0.00004 0.00012 -0.00017 -0.00002 0.00002 0.00010 0.00012 0.00011 -0.00026 0.00007 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00005 0.00005 -0.00008 -0.00420 -0.00386 -0.00404 -0.00028 -0.00026 -0.00034 0.00002 -0.00004 0.00007 0.00018 0.00033 0.00040 -0.00094 -0.00080 -0.00073 -0.00134 -0.00153 -0.00130 -0.00029 -0.00048 -0.00024 -0.00001 -0.00015 -0.00008 -0.00054 -0.00068 -0.00061 -0.00025 -0.00039 -0.00031 -0.00038 -0.00049 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0.00018 0.00005 0.00018 -0.00014 0.00004 -0.00014 0.00001 0.00019 0.00016 -0.00015 -0.00004 -0.00006 -0.00010 -0.00006 0.00009 0.00008 -0.00008 -0.00009 0.00006 -0.00653 -0.00624 -0.00645 -0.00030 -0.00042 -0.00023 0.00008 0.00017 -0.00002 -0.00009 0.00013 0.00010 -0.00135 -0.00112 -0.00115 -0.00076 -0.00095 -0.00064 0.00052 0.00033 0.00064 0.00142 0.00149 0.00146 0.00075 0.00082 0.00079 0.00131 0.00139 0.00135 -0.00025 -0.00033 -0.00042 0.00031 0.00023 0.00014 -0.00015 -0.00023 -0.00032 -0.00061 -0.00073 -0.00075 -0.00058 -0.00069 -0.00072 -0.00054 -0.00065 -0.00068 -0.00132 -0.00117 -0.00144 -0.00136 -0.00122 -0.00148 -0.00118 -0.00104 -0.00131 -0.00270 -0.00250 -0.00246 -0.00275 -0.00255 -0.00251 -0.00257 -0.00237 -0.00233 -0.00101 -0.00119 -0.00107 -0.00126 -0.00143 -0.00131 -0.00150 -0.00168 -0.00155 2.79884 1.87456 2.77301 2.75791 2.79310 2.81067 1.94846 2.90937 2.92630 2.09193 2.91751 2.10400 2.09328 2.10723 2.09906 2.89267 2.09232 2.08970 2.91457 2.93790 2.09730 2.10739 2.10784 2.08798 2.09411 2.08556 2.08874 2.09054 2.09262 2.08177 2.10144 2.10142 1.88600 1.95951 2.03887 1.94666 1.93730 1.95131 1.91718 1.79514 1.97065 1.91451 1.90668 1.97324 1.89477 1.87516 1.92149 1.93264 1.86250 1.93695 1.99839 1.87916 1.87427 1.90497 1.86753 1.95928 1.91644 1.92084 1.89430 1.90472 1.86570 1.89807 1.99391 1.85399 1.93761 1.89034 1.88560 1.88092 1.91860 1.91830 1.93374 1.93120 1.88139 1.93748 1.93174 1.92809 1.87832 1.89982 1.88683 1.94419 1.93606 1.92926 1.88183 1.88656 1.88381 1.85800 1.94858 1.94846 1.90720 1.90707 1.89381 -0.97399 1.22802 -3.02679 3.14119 -1.03282 1.03529 -3.13970 1.06343 -1.05988 2.86875 -1.28921 0.78496 -1.16057 0.96466 3.03883 -3.03038 1.07764 -0.99919 0.99449 -1.18069 3.02567 -1.16306 0.97441 2.98247 2.94767 -1.19805 0.81001 0.81671 2.95417 -1.32095 2.92407 0.72783 -1.29085 -1.16812 2.91883 0.90015 0.96724 -1.22900 3.03550 3.05863 -1.11570 0.93345 0.93614 3.04500 -1.18904 -1.11929 0.98956 3.03872 3.12201 1.02235 -1.06340 1.00044 -1.09921 3.09822 -1.02682 -3.12648 1.07096 3.08857 -1.10994 0.97929 -0.98662 1.09806 -3.09590 1.08086 -3.11765 -1.02842 -0.98010 -3.07649 1.11769 -3.13409 1.05271 -1.03630 1.07876 -1.01762 -3.10663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000024 0.009341 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.738284e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 4 30 9 12 6 8 21 5 6 13 7 14 15 16 17 9 18 19 10 11 20 22 23 24 25 26 27 28 29 31 32 33 1.4814 0.992 1.4673 1.4595 1.478 1.4874 1.0311 1.5395 1.5484 1.107 1.544 1.1134 1.1077 1.1151 1.1108 1.5307 1.1072 1.1058 1.5423 1.5547 1.1099 1.1152 1.1155 1.1049 1.1082 1.1036 1.1053 1.1063 1.1074 1.1016 1.112 1.112 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 6 6 8 1 1 1 5 5 6 4 4 4 7 7 14 3 3 3 4 4 16 5 5 5 9 9 18 3 3 3 10 10 11 2 2 2 7 7 22 8 8 8 24 24 25 8 8 8 27 27 28 2 2 2 31 31 32 1 2 3 3 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 12 12 12 30 12 8 21 21 5 6 13 6 13 13 7 14 15 14 15 15 4 16 17 16 17 17 9 18 19 18 19 19 10 11 20 11 20 20 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 32 33 33 108.0455 112.2725 116.8361 111.5605 111.0206 111.7863 109.8196 102.8637 112.9218 109.6989 109.2604 113.0636 108.5657 107.4306 110.0857 110.7359 106.7171 110.976 114.5026 107.6732 107.3777 109.1542 106.998 112.2465 109.8013 110.0562 108.5486 109.1323 106.8989 108.7375 114.2569 106.2414 111.009 108.3014 108.036 107.7805 109.9284 109.9115 110.7949 110.6463 107.7858 111.0065 110.6698 110.4796 107.6178 108.8598 108.1067 111.3832 110.9188 110.5472 107.8231 108.0953 107.9401 106.4592 111.6406 111.6339 109.2796 109.2722 108.5039 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 12 12 12 9 9 9 8 8 8 21 21 21 6 6 6 21 21 21 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 18 18 18 19 19 19 3 3 3 11 11 11 20 20 20 3 3 3 10 10 10 20 20 1 1 1 2 2 2 2 2 2 3 3 3 3 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 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 9 9 9 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 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 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 5 6 13 7 22 23 31 32 33 4 16 17 4 16 17 10 11 20 10 11 20 7 14 15 7 14 15 7 14 15 3 16 17 3 16 17 3 16 17 9 18 19 9 18 19 9 18 19 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -55.4315 70.718 -173.0528 179.9942 -59.1521 59.3311 -179.896 60.9205 -60.7252 164.3727 -73.8739 44.9689 -66.4183 55.335 174.1779 -173.5841 61.7986 -57.2127 56.9502 -67.6671 173.3216 -66.7195 55.7439 170.7993 168.8462 -68.6904 46.365 46.7189 169.1823 -75.7623 167.5512 41.7203 -73.9361 -66.9461 167.223 51.5666 55.427 -70.4039 173.9397 175.2818 -63.8833 53.5259 53.6704 174.5052 -68.0856 -64.0996 56.7352 174.1444 178.9533 58.6437 -60.8458 57.399 -62.9105 177.6 -58.7648 -179.0743 61.4362 177.1168 -63.4515 56.2501 -56.3716 63.0602 -177.2383 62.0759 -178.4923 -58.7908 -56.0976 -176.2015 64.1002 -179.4979 60.3982 -59.3001 61.8944 -58.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,7,5,9,6,8,4,3,1,2/E:(1,2)/rA:33OONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3;s2s7;s8;s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.128018 0.000000 3.693746 6.616579 0.000000 1.437306 4.863121 2.467814 0.000000 2.456945 3.726032 3.082468 1.532691 0.000000 2.405181 6.230118 1.490578 1.548557 2.559849 0.000000 2.991386 2.336317 4.416774 2.528874 1.528887 3.914761 0.000000 4.898524 7.918012 1.495994 3.825012 4.339784 2.497777 5.771262 0.000000 4.362767 1.450742 5.436807 3.886288 2.523774 5.083585 1.528749 6.645768 0.000000 6.126508 8.420158 2.444755 4.881296 5.160068 3.807778 6.466006 1.535206 7.179854 0.000000 5.334334 9.087718 2.540263 4.552084 5.424843 3.085530 6.830495 1.538191 7.870812 2.526048 0.000000 6.481449 1.436950 7.785067 6.190683 4.921988 7.475736 3.675208 9.000561 2.414574 9.397575 10.257839 0.000000 1.991201 4.953904 2.702769 1.114449 2.205124 2.213152 2.736661 4.167326 4.198218 5.027802 4.808711 6.336859 0.000000 2.732484 4.041430 3.533690 2.179915 1.105852 2.818253 2.178743 4.536020 2.725462 5.473664 5.608619 5.075807 3.116982 0.000000 3.395950 4.087477 2.693596 2.159372 1.112352 2.743413 2.184137 3.860272 2.812235 4.402634 5.148459 5.143246 2.603435 1.764264 0.000000 2.500673 7.025726 2.191247 2.174630 3.489934 1.112484 4.693454 2.908977 5.980782 4.305289 2.913242 8.331527 2.594205 3.735735 3.802944 0.000000 2.785647 6.404901 2.133684 2.195333 2.733795 1.109997 4.194278 2.657698 5.144348 4.048052 3.304595 7.546668 3.128121 2.538577 2.948473 1.777666 0.000000 3.412114 2.535410 4.500048 2.809488 2.185795 4.225655 1.109116 5.937713 2.165823 6.476177 6.967893 3.897060 2.560164 3.103444 2.528473 4.936472 4.744223 0.000000 2.624868 2.553512 5.006685 2.738776 2.182942 4.213636 1.110596 6.370757 2.172698 7.234250 7.262294 3.922334 2.965212 2.592515 3.107750 4.796551 4.470106 1.757935 0.000000 5.008736 7.880405 2.120078 4.030128 4.300289 2.693354 5.808060 1.122168 6.518718 2.175009 2.176592 8.875829 4.626940 4.222391 3.860704 3.234158 2.372897 6.167638 6.394699 0.000000 3.924388 6.840912 1.025679 2.733208 3.553224 2.074105 4.666989 2.086471 5.805568 2.676980 2.759974 8.065762 2.539452 4.220539 3.185728 2.448576 2.980888 4.513050 5.231374 2.984768 0.000000 5.026458 2.091399 5.337334 4.263549 2.824007 5.280669 2.201367 6.452860 1.102947 6.764194 7.799441 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2.089878 4.035967 4.270151 2.725628 5.763231 1.109879 6.462369 2.164622 2.171938 8.774826 4.605789 4.281995 3.717257 3.318006 2.393166 6.043829 6.406625 0.000000 4.041912 6.823483 1.031065 2.777481 3.538950 2.089856 4.612309 2.091805 5.746481 2.657329 2.851027 8.018861 2.561807 4.265207 3.112809 2.494292 2.978751 4.391478 5.207045 2.966098 0.000000 5.086751 2.124214 5.256981 4.267682 2.807964 5.243426 2.190649 6.310442 1.115204 6.583198 7.708529 2.689617 4.498888 3.084645 2.653669 6.245115 5.318851 2.526909 3.097828 6.155599 5.578283 0.000000 4.555002 2.124191 5.787430 4.227703 2.823351 5.313632 2.188947 6.853604 1.115455 7.470630 8.099928 2.690877 4.731662 2.570607 3.244163 6.207772 5.177780 3.092255 2.523132 6.539188 6.263216 1.802187 0.000000 7.143092 9.314058 3.433372 5.890350 6.107943 4.692411 7.404244 2.195741 8.034582 1.104905 2.782265 10.165326 6.081129 6.395831 5.279141 5.138302 4.758184 7.375023 8.210073 2.527102 3.692919 7.479717 8.334936 0.000000 6.457376 8.590217 2.750963 5.143360 5.537979 4.176474 6.646409 2.193933 7.461816 1.108169 2.832344 9.575078 5.025464 6.113972 4.747509 4.558669 4.652447 6.387935 7.431428 3.094710 2.508188 6.970203 7.966195 1.786066 0.000000 6.290832 7.666434 2.687891 4.885042 4.794432 4.063459 5.932194 2.188082 6.441095 1.103606 3.514519 8.471835 5.022253 5.206295 3.823799 4.810990 4.236307 5.847066 6.844769 2.496944 2.952976 5.803860 6.838528 1.796412 1.790575 0.000000 4.923923 9.121917 2.817727 4.338730 5.329039 2.824769 6.755080 2.211716 7.851002 3.521202 1.105281 10.273950 4.718503 5.448482 5.176252 2.431082 2.874592 6.943907 7.089259 2.538817 3.217705 7.819032 7.970147 3.808885 3.840210 4.370932 0.000000 6.468967 10.048511 3.501485 5.627780 6.349043 4.111706 7.801296 2.206565 8.727298 2.816716 1.106251 11.087481 5.948453 6.483396 5.908232 4.027626 4.080141 7.921276 8.322538 2.508325 3.852673 8.478958 8.881296 2.592486 3.212736 3.816029 1.787158 0.000000 5.755926 9.459434 2.865425 4.895328 5.870828 3.552756 7.157094 2.202661 8.280633 2.802698 1.107357 10.630693 4.910703 6.277171 5.503955 3.276916 4.003620 7.076611 7.626018 3.099399 2.750682 8.109063 8.616974 3.114509 2.630071 3.827280 1.791144 1.790166 0.000000 0.992004 5.473515 4.118443 2.022136 2.640646 2.730829 3.370459 5.177714 4.498042 6.484994 5.663406 6.687571 2.866571 2.420298 3.598579 2.891542 2.685992 4.068503 2.988321 5.059893 4.590223 5.153658 4.351794 7.320740 6.864722 6.520338 5.033426 6.568205 6.113671 0.000000 7.328871 2.062677 8.643278 7.056092 5.846388 8.389960 4.485079 9.855707 3.353703 10.157735 11.160500 1.101616 7.067302 6.048499 6.109036 9.212514 8.545395 4.582187 4.602642 9.758362 8.795098 3.678520 3.678356 11.100645 10.406172 9.388153 11.156591 12.016735 11.459616 7.418860 0.000000 7.157381 2.136271 7.732253 6.575843 5.179635 7.697817 4.119900 8.788208 2.726151 8.933445 10.203980 1.112026 6.681667 5.355594 5.152256 8.652534 7.772938 4.261123 4.636176 8.623911 7.965216 2.507043 3.090501 9.801744 9.263092 8.064777 10.321587 10.965877 10.567560 7.204631 1.805301 0.000000 6.789445 2.136181 8.101873 6.549718 5.187004 7.745168 4.118796 9.185217 2.724513 9.605639 10.502167 1.112016 6.841224 5.074766 5.478852 8.625261 7.675638 4.619932 4.273571 8.900273 8.459361 3.085839 2.506470 10.468169 10.034114 8.837972 10.435747 11.278950 10.962082 6.653519 1.805210 1.805019 0.000000 1.5517973 0.2742061 0.2401546 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= 159 159 159 159 159 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 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= 6555 NPrTT= 32193 LenC2= 5835 LenP2D= 19003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.76D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -559.659763542791 -559.751094056155 -0.091330513364 -559.959413379145 -0.208319322990 -559.966392275783 -0.006978896639 -559.970312515781 -0.003920239998 -559.970407524197 -0.000095008416 -559.970413298317 -0.000005774120 -559.970470966401 -0.000057668083 -559.970471048529 -0.000000082129 -559.970471099623 -0.000000051094 -559.970471117315 -0.000000017692 -559.970471119144 -0.000000001829 -559.970471119238 -0.000000000095 -559.970471119250 -0.000000000011 -559.970471119 14 5.575415771270e+02 -2.774708326945e+03 9.230149356695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.94808494e-01 7.09305421e-01 -8.16510189e-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 7 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 1 0.009883308 -0.027882504 0.009803429 -0.000059221 -0.006750460 0.006824465 -0.003030566 -0.005639334 -0.018941337 -0.012404482 0.005427218 -0.006155206 -0.004983553 0.008008481 0.010268829 0.000803561 0.008064844 0.012629288 -0.000438762 0.000099103 -0.003534388 0.005193378 0.006314439 0.003591658 0.003478733 -0.011346988 0.013673311 0.002098975 0.004504634 -0.005671877 -0.002318754 -0.002063435 -0.005025958 0.004497329 -0.009033523 0.010646074 -0.002489629 0.006700970 -0.004848983 -0.000843972 -0.004007748 -0.003808651 -0.000021805 -0.003249401 0.000552614 0.000887419 -0.001384531 0.001512990 0.001545431 0.002993108 0.000921299 -0.000367696 0.003309945 -0.002144649 0.000376780 0.003521655 -0.002802598 0.000250207 -0.000749039 0.008377204 -0.001010118 0.000807191 0.005924262 -0.005383228 0.005903747 -0.001369253 -0.003647133 -0.000430870 -0.007679377 -0.006570503 0.002615862 -0.002945088 -0.002080911 -0.003155514 0.007664408 0.003939102 0.001241490 -0.001356398 0.001870794 -0.006398605 -0.003125842 -0.005893000 0.002911395 -0.003661161 0.000538869 0.000366938 0.008588863 0.002075129 0.000819565 -0.013767773 0.007947075 0.004715139 -0.002151706 0.001405435 0.011872537 -0.001013040 0.004751807 0.001893691 -0.010975408 0.027882504 0.006480482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -559.979338542165 -559.979371185104 -0.000032642939 -559.979370593783 0.000000591321 -559.979371718059 -0.000001124277 -559.979371725135 -0.000000007076 -559.979371730112 -0.000000004977 -559.979371730223 -0.000000000110 -559.979371730227 -0.000000000005 -559.979371730 8 5.571141006292e+02 -2.760896305606e+03 9.163212431425e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751897 -18.751155 -13.977961 -9.943446 -9.932603 -9.929048 -9.928365 -9.916133 -9.888853 -9.882336 -9.881921 -9.881719 -0.919980 -0.918736 -0.821009 -0.716919 -0.694635 -0.654206 -0.618472 -0.612038 -0.575129 -0.536246 -0.525500 -0.520711 -0.436354 -0.427369 -0.424908 -0.417884 -0.401342 -0.396378 -0.388958 -0.382840 -0.373281 -0.361577 -0.349069 -0.341340 -0.334539 -0.320584 -0.314883 -0.308006 -0.299263 -0.293974 -0.290203 -0.281879 -0.260360 -0.254236 -0.214353 -0.193933 -0.167416 0.044128 0.057877 0.071529 0.093239 0.094991 0.098359 0.103875 0.107744 0.115628 0.126543 0.132233 0.142062 0.148220 0.153767 0.158576 0.165368 0.168483 0.171664 0.175635 0.181781 0.184123 0.190028 0.192422 0.198493 0.200784 0.212206 0.217863 0.220695 0.231729 0.246363 0.249817 0.254183 0.258826 0.268658 0.282623 0.290145 0.294718 0.313662 0.318973 0.327352 0.335964 0.342752 0.351444 0.357572 0.360418 0.373360 0.381323 0.388001 0.413570 0.422806 0.446693 0.461058 0.464197 0.481884 0.494077 0.498313 0.509109 0.574963 0.616045 0.660625 0.685398 0.719785 0.762659 0.776779 0.791730 0.811269 0.853573 0.859092 0.870795 0.874551 0.905227 0.914466 0.947122 0.965618 0.980064 0.985001 1.004110 1.010591 1.027674 1.038653 1.043363 1.064018 1.066827 1.080107 1.085695 1.104009 1.117967 1.133139 1.150138 1.166495 1.200733 1.220565 1.224459 1.236182 1.263850 1.305244 1.336131 1.449724 1.532906 1.678478 1.729519 22.467777 22.510659 22.532709 22.566039 22.616412 22.631763 22.647604 22.658168 22.682541 31.512315 41.511675 41.536402 29.118678 29.118476 22.049024 15.959853 15.959535 15.961200 15.958885 15.957929 15.957264 15.956614 15.957032 15.956935 2.487670 2.509775 1.735904 1.472735 1.446449 1.615656 1.434451 1.487299 1.588734 1.482717 1.351012 1.314533 1.264100 1.318987 1.264522 1.125819 1.434797 1.172115 1.163389 1.104498 1.156925 1.160061 1.258028 1.075237 1.081695 1.371121 1.282972 1.349843 1.266973 1.380786 1.295197 1.106229 1.871824 2.066123 2.276977 2.159042 1.711432 1.492670 1.635409 1.189059 1.264032 1.226425 1.284171 1.357545 1.058522 1.299431 1.204850 1.170328 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 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 H 1S|2S|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 1.13238 0.85945 0.94845 0.91136 1.32610 1.06260 1.04065 0.52996 0.36470 0.25909 1.13240 0.85938 0.94656 0.90874 0.97000 1.22510 1.21122 0.18037 0.41010 0.42528 1.15936 0.83102 0.83152 0.76330 1.05907 1.04777 0.93755 0.30551 0.25224 0.11589 1.17449 0.81399 0.74261 0.55864 0.87599 0.71942 0.93000 0.01407 0.03956 0.21971 1.17429 0.81424 0.72409 0.61558 0.86964 0.91046 0.88445 0.07329 0.19981 0.15639 1.17434 0.81419 0.73073 0.64224 0.87638 0.84818 0.90432 0.10560 0.13360 0.18573 1.17426 0.81422 0.72520 0.61067 0.85913 0.91216 0.89972 0.07615 0.14170 0.15179 1.17441 0.81421 0.73548 0.52306 0.80706 0.85855 0.90243 0.04853 0.01499 0.17194 1.17445 0.81417 0.74447 0.61069 0.75463 0.93451 0.88314 0.02401 0.17699 0.16275 1.17426 0.81429 0.72584 0.69130 0.92414 0.87746 0.90256 0.23087 0.15661 0.20379 1.17428 0.81434 0.72652 0.67986 0.88452 0.90399 0.91239 0.16370 0.19905 0.22491 1.17437 0.81434 0.74797 0.65745 0.83640 0.86803 0.92419 0.13805 0.14983 0.18811 0.51808 0.27431 0.51195 0.31070 0.50749 0.25781 0.51228 0.26323 0.51484 0.29874 0.51182 0.27871 0.51017 0.26079 0.51826 0.27783 0.50560 0.25455 0.51477 0.30143 0.51485 0.30326 0.51034 0.28236 0.50976 0.29174 0.50968 0.25484 0.51264 0.25742 0.50971 0.27836 0.50941 0.28860 0.49109 0.18796 0.51416 0.25329 0.51258 0.28976 0.51263 0.29010 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 N 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 H -0.434756 -0.269151 -0.303225 -0.088485 -0.422240 -0.415321 -0.365009 -0.050676 -0.279803 -0.701122 -0.683574 -0.498745 0.207604 0.177353 0.234695 0.224485 0.186420 0.209479 0.229031 0.203912 0.239854 0.183799 0.181892 0.207300 0.198506 0.235481 0.229934 0.211934 0.201992 0.320956 0.232552 0.197661 0.197267 0.00000 -6.58163004e-01 8.02726583e-01 -8.49027959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6729 2.0403 -2.1580 3.4086 -72.3007 -82.0119 -72.6265 5.5484 -6.9383 3.4268 3.3457 -6.3655 3.0198 5.5484 -6.9383 3.4268 24.8935 15.7761 -2.4738 13.4347 31.7886 -23.8119 -1.9523 -9.9599 -15.4903 0.9106 -4685.5119 -922.7577 -176.7635 72.0349 -47.2782 -39.8381 23.3243 17.1289 -8.7627 -935.9438 -855.4258 -163.6626 -19.8161 11.6332 -24.8281 0 -559.9793717 9.292E-9 4.532E-5 2.4874409,-4.7326219,2.245181,4.1251109,-5.1584894,2.5477524 C01 [X(C9H21N1O2)] -0.658163 0.8027266 -0.849028 @ 0.000019654 0.000161881 0.000101266 0.000054696 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0.000011309 0.000007138 0.000008065 0.000019545 -0.000054226 -0.000005890 -0.000024483 -0.000012698 -0.000007342 0.000000262 -0.000000102 0.000024845 -0.000003532 0.000008983 0.000000591 -0.000025128 154.10179999999997 AuxInfo=1/0/N:10,11,12,7,5,9,6,8,4,3,1,2/E:(1,2)/rA:33OONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3;s2s7;s8;s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000271882 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,12,7,5,9,6,8,4,3,1,2/E:(1,2)/rA:33OONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3;s2s7;s8;s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19810.inp" -scrdir="/scratch/" chk=000271882-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 000271882 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 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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| 0.000293 0.000054 0.062180 0.019250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.777070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.4816120465 162 372 162 49 49 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,7,5,9,6,8,4,3,1,2/E:(1,2)/rA:33OONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3;s2s7;s8;s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.333364 0.000000 3.775994 6.653196 0.000000 1.481389 4.993728 2.494104 0.000000 2.501480 3.815501 3.090205 1.539491 0.000000 2.479449 6.338966 1.477971 1.548437 2.573819 0.000000 3.102263 2.422404 4.403948 2.572197 1.543967 3.946598 0.000000 5.001191 7.913082 1.487393 3.854613 4.334190 2.526175 5.741708 0.000000 4.456583 1.467343 5.430447 3.930383 2.552748 5.124121 1.530736 6.608169 0.000000 6.228304 8.338066 2.462697 4.915586 5.150615 3.837119 6.394955 1.542308 7.097200 0.000000 5.472834 9.161611 2.555259 4.617342 5.453988 3.127960 6.863938 1.554672 7.887473 2.552450 0.000000 6.661841 1.459457 7.783064 6.296425 4.979294 7.547624 3.751766 8.934802 2.430317 9.253021 10.268919 0.000000 2.037219 5.038830 2.706763 1.107037 2.178188 2.180383 2.722495 4.174395 4.193810 5.034036 4.876989 6.419128 0.000000 2.709965 4.119384 3.601284 2.168233 1.113417 2.879110 2.191868 4.609006 2.761295 5.554666 5.687843 5.108342 3.082420 0.000000 3.426508 4.167910 2.638985 2.149102 1.107688 2.682020 2.195874 3.762183 2.850773 4.323655 5.083395 5.190242 2.588231 1.782187 0.000000 2.557934 7.150317 2.189689 2.161569 3.498818 1.115058 4.729028 2.977395 6.025114 4.364610 3.009074 8.426311 2.554610 3.779955 3.746064 0.000000 2.840252 6.538213 2.101197 2.181783 2.752173 1.110780 4.250420 2.660357 5.211130 4.064329 3.291467 7.628513 3.092520 2.616309 2.869829 1.789234 0.000000 3.557004 2.628187 4.426150 2.855447 2.183545 4.211139 1.107181 5.831693 2.155751 6.311646 6.943640 4.001365 2.564144 3.105444 2.513213 4.933498 4.748228 0.000000 2.740675 2.647896 5.017499 2.778170 2.185810 4.276203 1.105833 6.386951 2.162316 7.201840 7.348508 4.018660 2.936682 2.584070 3.107125 4.866885 4.569059 1.777784 0.000000 5.094218 7.854829 2.089878 4.035968 4.270152 2.725629 5.763231 1.109879 6.462368 2.164622 2.171939 8.774826 4.605789 4.281995 3.717257 3.318006 2.393166 6.043829 6.406626 0.000000 4.041912 6.823483 1.031064 2.777481 3.538949 2.089856 4.612308 2.091804 5.746481 2.657329 2.851027 8.018861 2.561806 4.265207 3.112809 2.494292 2.978751 4.391478 5.207045 2.966098 0.000000 5.086750 2.124213 5.256981 4.267682 2.807964 5.243425 2.190648 6.310442 1.115203 6.583197 7.708528 2.689617 4.498887 3.084645 2.653669 6.245114 5.318850 2.526908 3.097827 6.155599 5.578283 0.000000 4.555002 2.124191 5.787430 4.227704 2.823351 5.313632 2.188947 6.853605 1.115455 7.470630 8.099929 2.690877 4.731663 2.570608 3.244164 6.207772 5.177780 3.092255 2.523132 6.539189 6.263216 1.802187 0.000000 7.143091 9.314058 3.433372 5.890350 6.107942 4.692411 7.404243 2.195741 8.034581 1.104904 2.782266 10.165326 6.081128 6.395830 5.279140 5.138302 4.758184 7.375022 8.210073 2.527102 3.692918 7.479716 8.334937 0.000000 6.457376 8.590217 2.750962 5.143360 5.537979 4.176474 6.646409 2.193933 7.461816 1.108170 2.832345 9.575078 5.025464 6.113971 4.747508 4.558669 4.652447 6.387934 7.431429 3.094710 2.508189 6.970203 7.966195 1.786066 0.000000 6.290832 7.666434 2.687891 4.885043 4.794431 4.063459 5.932194 2.188082 6.441094 1.103605 3.514519 8.471834 5.022252 5.206294 3.823798 4.810990 4.236306 5.847066 6.844769 2.496945 2.952976 5.803860 6.838529 1.796412 1.790575 0.000000 4.923924 9.121918 2.817727 4.338731 5.329040 2.824770 6.755080 2.211715 7.851002 3.521202 1.105281 10.273951 4.718503 5.448482 5.176252 2.431082 2.874593 6.943908 7.089260 2.538817 3.217705 7.819032 7.970148 3.808885 3.840211 4.370932 0.000000 6.468967 10.048512 3.501484 5.627780 6.349043 4.111706 7.801296 2.206565 8.727297 2.816717 1.106252 11.087481 5.948452 6.483395 5.908232 4.027626 4.080141 7.921276 8.322538 2.508325 3.852673 8.478958 8.881297 2.592486 3.212736 3.816030 1.787158 0.000000 5.755926 9.459433 2.865425 4.895328 5.870827 3.552756 7.157093 2.202660 8.280632 2.802699 1.107356 10.630693 4.910702 6.277170 5.503954 3.276916 4.003619 7.076611 7.626018 3.099398 2.750682 8.109062 8.616974 3.114509 2.630072 3.827280 1.791143 1.790166 0.000000 0.992004 5.473515 4.118443 2.022136 2.640646 2.730829 3.370458 5.177713 4.498042 6.484993 5.663406 6.687570 2.866571 2.420298 3.598579 2.891542 2.685992 4.068502 2.988321 5.059892 4.590223 5.153658 4.351793 7.320740 6.864722 6.520337 5.033426 6.568205 6.113670 0.000000 7.328871 2.062677 8.643279 7.056092 5.846389 8.389960 4.485080 9.855707 3.353704 10.157735 11.160501 1.101616 7.067303 6.048500 6.109037 9.212514 8.545396 4.582188 4.602643 9.758363 8.795098 3.678521 3.678356 11.100645 10.406172 9.388153 11.156592 12.016736 11.459616 7.418861 0.000000 7.157381 2.136270 7.732253 6.575843 5.179635 7.697817 4.119900 8.788209 2.726151 8.933445 10.203980 1.112026 6.681667 5.355594 5.152257 8.652534 7.772937 4.261123 4.636176 8.623911 7.965216 2.507044 3.090501 9.801744 9.263092 8.064777 10.321588 10.965877 10.567560 7.204630 1.805301 0.000000 6.789446 2.136181 8.101873 6.549718 5.187004 7.745168 4.118796 9.185217 2.724514 9.605639 10.502167 1.112016 6.841224 5.074766 5.478853 8.625261 7.675638 4.619932 4.273571 8.900273 8.459361 3.085839 2.506470 10.468169 10.034113 8.837971 10.435748 11.278950 10.962082 6.653519 1.805211 1.805018 0.000000 C9H21NO2 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,7,5,9,6,8,4,3,1,2/E:(1,2)/rA:33OONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3;s2s7;s8;s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5517975 0.2742061 0.2401546 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= 6555 NPrTT= 32193 LenC2= 5835 LenP2D= 19003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.76D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -559.682875222513 -559.767850018315 -0.084974795802 -559.967141325943 -0.199291307629 -559.974779184783 -0.007637858839 -559.979291181588 -0.004511996805 -559.979398878052 -0.000107696464 -559.979404700464 -0.000005822412 -559.979354270446 0.000050430018 -559.979354287312 -0.000000016866 -559.979354398935 -0.000000111623 -559.979354411846 -0.000000012910 -559.979354413945 -0.000000002100 -559.979354414022 -0.000000000077 -559.979354414022 0.000000000000 -559.979354414 14 5.571142105134e+02 -2.760896509080e+03 9.163213321062e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 402653184 MDV= 315387411 LenX= 315387411 LenY= 315360726 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= 13203 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341077. 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= 13203 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= 5.54D-15 1.00D-09 XBig12= 9.49D+01 1.63D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.54D-15 1.00D-09 XBig12= 8.83D+00 4.42D-01. 99 vectors produced by pass 2 Test12= 5.54D-15 1.00D-09 XBig12= 1.75D-02 1.56D-02. 99 vectors produced by pass 3 Test12= 5.54D-15 1.00D-09 XBig12= 2.22D-06 1.19D-04. 39 vectors produced by pass 4 Test12= 5.54D-15 1.00D-09 XBig12= 4.73D-11 7.81D-07. 3 vectors produced by pass 5 Test12= 5.54D-15 1.00D-09 XBig12= 2.60D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 438 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.034 0.589 109.050 -0.508 1.340 96.111 172.064 4.295 168.384 -2.031 0.699 167.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1170.300S 2018-03-15T08:40:03.000+01:00 -18.75190 -18.75116 -13.97794 -9.94345 -9.93260 -9.92904 -9.92837 -9.91613 -9.88886 -9.88234 -9.88192 -9.88172 -0.91998 -0.91874 -0.82100 -0.71692 -0.69463 -0.65421 -0.61847 -0.61204 -0.57513 -0.53625 -0.52550 -0.52071 -0.43635 -0.42737 -0.42491 -0.41788 -0.40134 -0.39638 -0.38896 -0.38284 -0.37328 -0.36158 -0.34907 -0.34134 -0.33454 -0.32058 -0.31488 -0.30801 -0.29926 -0.29397 -0.29020 -0.28188 -0.26036 -0.25424 -0.21435 -0.19394 -0.16740 0.04413 0.05787 0.07154 0.09324 0.09499 0.09836 0.10387 0.10776 0.11563 0.12654 0.13223 0.14206 0.14822 0.15377 0.15858 0.16537 0.16849 0.17167 0.17563 0.18178 0.18412 0.19003 0.19242 0.19849 0.20079 0.21221 0.21786 0.22070 0.23173 0.24636 0.24980 0.25418 0.25882 0.26866 0.28262 0.29015 0.29472 0.31366 0.31896 0.32735 0.33597 0.34275 0.35145 0.35757 0.36043 0.37336 0.38133 0.38801 0.41359 0.42282 0.44670 0.46107 0.46421 0.48189 0.49408 0.49831 0.50912 0.57496 0.61606 0.66063 0.68541 0.71979 0.76266 0.77680 0.79175 0.81127 0.85357 0.85909 0.87080 0.87455 0.90522 0.91447 0.94713 0.96562 0.98007 0.98500 1.00411 1.01059 1.02767 1.03865 1.04336 1.06401 1.06682 1.08011 1.08570 1.10400 1.11796 1.13314 1.15014 1.16649 1.20073 1.22057 1.22446 1.23619 1.26385 1.30524 1.33613 1.44973 1.53293 1.67848 1.72952 22.46778 22.51066 22.53271 22.56604 22.61641 22.63176 22.64761 22.65817 22.68254 31.51234 41.51167 41.53640 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 N 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 H -0.434775 -0.269124 -0.303223 -0.088401 -0.422313 -0.415340 -0.364953 -0.050571 -0.279854 -0.701136 -0.683593 -0.498742 0.207593 0.177376 0.234678 0.224479 0.186402 0.209470 0.229025 0.203909 0.239823 0.183802 0.181901 0.207300 0.198498 0.235467 0.229927 0.211941 0.201997 0.320959 0.232553 0.197656 0.197267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.113816 -0.269124 -0.063400 0.119192 -0.010259 -0.004459 0.073541 0.153338 0.085850 -0.059871 -0.039727 0.128734 0.00000 -6.22201532e-01 -7.78317649e-01 8.97490494e-01 1.39034067e+02 5.88957904e-01 1.09050381e+02 -5.08370235e-01 1.34043185e+00 9.61106440e+01 -7.3957 -0.0010 -0.0005 0.0008 3.3766 14.7130 28.5669 30.5055 47.3174 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 28.2227 30.4410 47.2573 63.0599 96.3359 100.1056 115.7896 135.1411 166.5489 201.7300 217.5496 223.3805 232.1082 248.6356 289.2217 317.4567 348.0974 381.6710 413.1673 436.6442 460.0058 502.7842 540.0712 659.1953 765.2100 821.5709 830.3590 868.7312 901.5948 907.2009 916.0128 936.5909 949.2451 1019.4365 1049.5424 1063.8268 1066.4136 1089.5547 1101.2308 1111.8796 1123.5637 1130.4093 1140.9799 1157.4715 1166.5764 1177.7125 1231.0944 1233.2682 1266.1216 1274.8801 1286.9472 1309.1487 1318.6284 1326.8096 1361.4539 1363.6356 1364.2818 1373.2760 1384.1092 1388.9394 1437.8640 1446.9063 1456.4462 1462.4415 1462.6079 1463.4212 1467.4883 1477.9378 1478.8233 1481.7116 1484.2650 1493.2680 2895.9827 2905.9260 2919.3273 2939.1348 2942.1663 2967.0956 2970.7366 2975.3899 2982.5004 2988.0218 2997.6620 3016.2530 3028.0841 3060.8253 3066.2450 3070.7203 3071.5624 3093.5893 3098.4720 3416.2038 3542.1136 2.9885 3.3451 1.9049 3.3208 3.5407 2.6826 2.6369 2.4973 2.5537 1.0410 2.0862 1.2796 2.9182 1.2671 2.0418 1.3377 3.1720 2.8806 2.7862 2.2282 2.7207 2.3970 3.0459 1.5335 1.2033 2.2575 1.9900 1.8686 2.9370 1.2931 1.8530 1.4833 1.7652 3.6030 1.5466 4.1698 2.3167 2.3499 3.1413 1.3174 2.1413 2.0081 1.6147 1.3880 1.5308 2.1183 1.4088 1.6498 1.2527 1.1374 1.1786 1.4139 1.2603 1.3002 1.3851 1.3713 1.2758 1.2716 1.4189 1.2308 1.1607 1.1606 1.0515 1.0675 1.0583 1.0544 1.0653 1.0718 1.0762 1.0843 1.0582 1.0864 1.0532 1.0643 1.0357 1.0669 1.1044 1.0356 1.0727 1.0487 1.0925 1.1023 1.0605 1.0875 1.0927 1.0987 1.1029 1.0975 1.0995 1.1001 1.0967 1.0737 1.0657 0.0014 0.0018 0.0025 0.0078 0.0194 0.0158 0.0208 0.0269 0.0417 0.0250 0.0582 0.0376 0.0926 0.0462 0.1006 0.0794 0.2265 0.2472 0.2802 0.2503 0.3392 0.3570 0.5234 0.3926 0.4151 0.8978 0.8084 0.8309 1.4066 0.6270 0.9161 0.7666 0.9372 2.2061 1.0038 2.7804 1.5523 1.6436 2.2445 0.9596 1.5927 1.5119 1.2385 1.0956 1.2274 1.7311 1.2580 1.4784 1.1832 1.0892 1.1501 1.4278 1.2911 1.3486 1.5127 1.5024 1.3990 1.4129 1.6015 1.3990 1.4138 1.4316 1.3142 1.3452 1.3339 1.3305 1.3517 1.3794 1.3867 1.4026 1.3735 1.4273 5.2041 5.2951 5.2003 5.4302 5.6327 5.3719 5.5780 5.4700 5.7257 5.7988 5.6148 5.8292 5.9030 6.0644 6.1097 6.0972 6.1115 6.2033 6.2032 7.3825 7.8781 0.6802 0.1087 7.1484 0.2275 0.0438 0.9641 0.4458 5.1367 0.6501 0.1854 1.4873 4.8355 8.5471 2.2490 21.8257 113.0629 21.2435 11.1935 0.7468 1.8293 17.9252 10.3180 11.0697 100.4211 2.2024 2.1639 10.3123 4.9802 28.2306 0.8781 11.7856 3.5228 21.7378 20.2249 27.7831 57.7176 31.8848 39.6772 45.9912 4.6569 13.9013 10.9087 15.2237 8.3812 5.5714 76.6784 9.9584 3.7062 20.6011 1.1856 3.5939 8.2284 5.4927 4.4946 5.4278 31.1455 10.1103 21.7659 18.0568 26.6707 0.7181 24.9808 11.6625 1.9894 4.2736 4.7047 13.5593 9.2228 1.8837 6.5106 15.5120 8.4948 52.4830 71.2278 102.1951 24.4959 71.5055 28.4130 9.7641 38.2451 24.4926 79.8711 19.9868 27.0469 34.4581 4.9137 49.3912 91.7079 40.8161 38.7074 34.8790 1.3334 5.0000 8 8 7 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 1 0.00 -0.05 0.05 0.02 0.03 -0.06 0.01 -0.06 0.10 0.01 -0.05 0.06 0.02 -0.04 0.04 0.01 -0.05 0.07 0.01 -0.03 0.01 -0.10 0.05 -0.01 0.05 0.01 -0.01 -0.08 0.01 0.10 -0.04 0.09 -0.27 0.07 0.08 -0.07 -0.01 -0.06 0.06 0.05 -0.04 0.04 0.03 -0.05 0.06 0.01 -0.06 0.05 0.01 -0.03 0.07 -0.01 -0.04 0.02 -0.02 -0.02 -0.02 -0.25 0.15 0.03 0.13 -0.12 0.09 0.08 0.00 0.02 0.08 0.03 -0.02 -0.18 0.10 0.01 0.08 -0.09 0.06 -0.14 -0.02 0.29 -0.05 0.13 -0.35 -0.13 0.19 -0.33 0.10 -0.02 -0.31 0.01 -0.05 0.05 0.04 0.10 -0.11 0.11 0.07 -0.04 0.10 0.11 -0.09 -0.05 0.10 0.02 -0.06 -0.08 -0.03 0.06 0.02 0.03 -0.01 0.09 0.03 0.00 0.11 0.07 -0.01 0.05 0.00 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