Gaussian 09 GINC-KIMIK2070 CBGUSER 000290961 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:8,9,6,7,12,13,5,3,4,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s1s3;s2s4;s8s10;s9s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2307.inp" -scrdir="/scratch/" chk=000290961.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 000290961 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 10 11 5 6 10 14 5 7 11 15 16 17 8 18 19 9 20 21 12 22 23 13 24 25 12 13 26 27 28 29 1.2058 1.2058 1.5316 1.5408 1.5331 1.118 1.5316 1.5408 1.5331 1.118 1.1122 1.1122 1.543 1.1016 1.1059 1.543 1.1016 1.1059 1.5337 1.1046 1.103 1.5337 1.1046 1.103 1.5149 1.5149 1.1048 1.1073 1.1048 1.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 6 6 10 5 5 5 7 7 11 3 3 3 4 4 16 3 3 3 8 8 18 4 4 4 9 9 20 6 6 6 12 12 22 7 7 7 13 13 24 1 1 3 2 2 4 8 8 8 10 10 26 9 9 9 11 11 28 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 10 14 10 14 14 7 11 15 11 15 15 4 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 3 12 12 4 13 13 10 26 27 26 27 27 11 28 29 28 29 29 114.104 110.8689 109.3175 105.3443 109.8035 107.1318 114.1068 110.8673 109.3151 105.3432 109.8057 107.1319 112.3769 110.2364 109.259 109.2551 110.2376 105.2329 107.0504 111.364 110.7732 111.2832 110.3303 106.0924 107.0499 111.3653 110.7719 111.2829 110.3293 106.0941 106.9632 110.6047 111.0649 110.5959 111.4294 106.2377 106.9627 110.6048 111.0649 110.5958 111.4301 106.2376 124.8868 124.9693 110.139 124.8874 124.9688 110.1387 106.4633 112.6091 111.9571 110.9455 109.6273 105.2907 106.4633 112.6091 111.9577 110.9448 109.6276 105.2905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 6 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 6 6 14 14 7 7 7 11 11 11 15 15 15 5 5 5 11 11 11 15 15 15 5 5 7 7 15 15 3 3 3 18 18 18 19 19 19 4 4 4 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 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 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 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 13 13 13 13 13 13 4 16 17 4 16 17 4 16 17 8 18 19 8 18 19 8 18 19 1 12 1 12 1 12 3 16 17 3 16 17 3 16 17 9 20 21 9 20 21 9 20 21 2 13 2 13 2 13 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 8 26 27 8 26 27 9 28 29 9 28 29 -75.5132 46.6182 161.7962 165.7479 -72.1206 43.0573 47.863 169.9944 -74.8276 -139.6436 98.5097 -19.3117 -17.81 -139.6568 102.5219 97.2437 -24.603 -142.4244 -48.3455 132.436 -172.2517 8.5298 70.8625 -108.356 -75.4659 161.8478 46.6714 165.7959 43.1096 -72.0668 47.9133 -74.773 170.0505 -139.6523 98.5008 -19.3226 -17.8199 -139.6667 102.5098 97.2344 -24.6124 -142.4359 -48.3386 132.4491 -172.2465 8.5412 70.8657 -108.3466 20.7211 -99.7824 142.5115 142.6185 22.115 -95.591 -99.893 139.6035 21.8975 20.7261 -99.777 142.5171 142.6247 22.1216 -95.5843 -99.8856 139.6113 21.9053 -15.225 -137.0186 104.5631 105.2841 -16.5095 -134.9278 -136.7858 101.4207 -16.9976 -15.223 -137.0157 104.5658 105.2859 -16.5069 -134.9253 -136.7838 101.4235 -16.995 -175.085 -52.2408 63.6272 4.1327 126.9769 -117.1551 -175.0872 -52.2434 63.6242 4.1243 126.9681 -117.1643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5705 LenP2D= 19539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.76D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00298 0.00348 0.00378 0.00382 0.00454 0.01498 0.01508 0.02239 0.02372 0.03451 0.03559 0.03597 0.03807 0.03842 0.04255 0.04364 0.04444 0.04602 0.04726 0.05160 0.05185 0.05498 0.05499 0.05795 0.06003 0.06469 0.06592 0.06635 0.06773 0.06920 0.06923 0.06972 0.07020 0.08448 0.08507 0.08545 0.09553 0.09580 0.10781 0.10820 0.12259 0.14274 0.14328 0.19756 0.19854 0.21386 0.21730 0.22146 0.24489 0.25005 0.25831 0.26636 0.26828 0.27132 0.28032 0.28303 0.28710 0.29028 0.29282 0.29485 0.30252 0.31568 0.31776 0.32170 0.32367 0.32404 0.32816 0.32904 0.33042 0.33101 0.33159 0.33169 0.33180 0.33286 0.33351 0.33426 0.33502 0.33600 0.80510 1.01959 RFO step: Lambda=-8.40420260D-08. 1 2 0.00119367 0.00000077 0.00000073 0.00000054 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.37051 2.37051 2.91627 2.93104 2.92145 2.10534 2.91627 2.93105 2.92143 2.10531 2.09293 2.09293 2.94276 2.08597 2.09405 2.94276 2.08596 2.09406 2.92562 2.09141 2.08477 2.92561 2.09140 2.08477 2.90341 2.90340 2.08530 2.09626 2.08529 2.09627 2.03906 1.96629 1.89860 1.81380 1.89743 1.83682 2.03891 1.96626 1.89860 1.81385 1.89752 1.83688 1.97984 1.91246 1.89610 1.89614 1.91241 1.86337 1.82363 1.97552 1.90888 1.95852 1.92025 1.87680 1.82370 1.97548 1.90884 1.95853 1.92027 1.87680 1.81571 1.91878 1.96233 1.91980 1.97075 1.87650 1.81572 1.91881 1.96230 1.91981 1.97074 1.87650 2.18150 2.19398 1.90770 2.18150 2.19397 1.90771 1.82786 2.01243 1.93931 1.93964 1.87700 1.86445 1.82788 2.01243 1.93931 1.93965 1.87698 1.86444 -1.22104 0.90118 2.93092 2.96387 -1.19710 0.83264 0.93425 3.05647 -1.19697 -2.70672 1.44057 -0.65152 -0.52919 -2.66508 1.52601 1.42057 -0.71532 -2.80741 -0.70410 2.43507 -2.92767 0.21150 1.36208 -1.78194 -1.22087 2.93099 0.90126 2.96410 0.83277 -1.19696 0.93444 -1.19689 3.05657 -2.70628 1.44099 -0.65103 -0.52883 -2.66475 1.52641 1.42105 -0.71487 -2.80690 -0.70440 2.43449 -2.92781 0.21108 1.36180 -1.78249 0.65576 -1.39937 2.79390 2.80273 0.74761 -1.34232 -1.39164 2.83642 0.74650 0.65557 -1.39958 2.79369 2.80253 0.74738 -1.34254 -1.39182 2.83621 0.74629 -0.51546 -2.65270 1.50607 1.53895 -0.59828 -2.72270 -2.64805 1.49790 -0.62652 -0.51553 -2.65279 1.50598 1.53892 -0.59834 -2.72275 -2.64809 1.49784 -0.62657 -2.95385 -0.76995 1.26499 0.19018 2.37409 -1.87416 -2.95383 -0.76991 1.26502 0.19049 2.37441 -1.87385 0.00003 0.00003 0.00003 0.00000 -0.00005 0.00000 0.00003 0.00000 -0.00005 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00015 0.00015 0.00005 -0.00009 -0.00007 0.00000 0.00005 -0.00009 -0.00007 0.00001 -0.00003 -0.00003 0.00006 0.00000 -0.00002 0.00006 0.00000 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 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0.00005 -0.00004 -0.00002 0.00005 -0.00003 -0.00002 -0.00003 -0.00005 0.00007 0.00005 -0.00002 -0.00002 -0.00003 -0.00005 0.00007 0.00005 -0.00002 0.00065 0.00058 0.00070 0.00077 0.00069 0.00081 0.00088 0.00080 0.00092 0.00038 0.00055 0.00037 0.00016 0.00033 0.00015 0.00041 0.00058 0.00041 -0.00107 -0.00076 -0.00091 -0.00060 -0.00133 -0.00102 0.00067 0.00071 0.00058 0.00079 0.00082 0.00070 0.00090 0.00093 0.00081 0.00039 0.00055 0.00038 0.00017 0.00033 0.00016 0.00042 0.00059 0.00042 -0.00110 -0.00077 -0.00095 -0.00061 -0.00136 -0.00102 0.00026 0.00026 0.00027 0.00022 0.00022 0.00023 0.00002 0.00003 0.00004 0.00025 0.00026 0.00027 0.00022 0.00023 0.00024 0.00003 0.00004 0.00005 -0.00065 -0.00071 -0.00062 -0.00072 -0.00078 -0.00070 -0.00054 -0.00060 -0.00051 -0.00065 -0.00072 -0.00063 -0.00073 -0.00079 -0.00071 -0.00055 -0.00061 -0.00053 0.00111 0.00110 0.00114 0.00079 0.00078 0.00083 0.00114 0.00113 0.00118 0.00080 0.00080 0.00084 0.00012 0.00012 0.00016 -0.00002 -0.00018 -0.00001 0.00016 -0.00003 -0.00018 -0.00002 -0.00006 -0.00006 0.00006 -0.00005 0.00007 0.00006 -0.00005 0.00007 0.00006 0.00004 -0.00004 0.00006 0.00004 -0.00004 -0.00011 -0.00010 -0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00014 -0.00024 0.00000 0.00038 0.00009 -0.00004 -0.00014 -0.00023 -0.00001 0.00037 0.00010 -0.00030 0.00010 -0.00003 -0.00002 0.00009 0.00019 -0.00010 0.00012 0.00021 -0.00018 -0.00010 0.00005 -0.00010 0.00012 0.00021 -0.00018 -0.00010 0.00005 -0.00020 -0.00001 -0.00012 0.00009 0.00014 0.00010 -0.00020 -0.00002 -0.00011 0.00009 0.00014 0.00010 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00008 -0.00005 0.00009 -0.00005 0.00009 0.00002 -0.00008 -0.00006 0.00009 -0.00004 0.00008 0.00002 0.00100 0.00084 0.00111 0.00116 0.00099 0.00126 0.00128 0.00111 0.00138 0.00006 0.00028 -0.00001 -0.00015 0.00006 -0.00022 0.00010 0.00032 0.00003 -0.00066 -0.00042 -0.00051 -0.00026 -0.00097 -0.00072 0.00101 0.00110 0.00083 0.00118 0.00127 0.00100 0.00129 0.00138 0.00111 0.00001 0.00023 -0.00006 -0.00021 0.00001 -0.00028 0.00005 0.00026 -0.00002 -0.00084 -0.00032 -0.00069 -0.00017 -0.00114 -0.00062 0.00047 0.00048 0.00044 0.00045 0.00046 0.00043 0.00033 0.00034 0.00030 0.00047 0.00049 0.00045 0.00045 0.00047 0.00044 0.00033 0.00035 0.00031 -0.00064 -0.00048 -0.00053 -0.00072 -0.00056 -0.00062 -0.00044 -0.00028 -0.00033 -0.00058 -0.00044 -0.00049 -0.00067 -0.00053 -0.00058 -0.00039 -0.00025 -0.00030 0.00083 0.00068 0.00073 0.00058 0.00043 0.00048 0.00102 0.00087 0.00092 0.00049 0.00035 0.00039 2.37063 2.37063 2.91642 2.93102 2.92126 2.10532 2.91643 2.93102 2.92125 2.10529 2.09287 2.09287 2.94282 2.08592 2.09412 2.94282 2.08592 2.09412 2.92568 2.09145 2.08473 2.92567 2.09144 2.08473 2.90330 2.90330 2.08528 2.09627 2.08527 2.09628 2.03901 1.96615 1.89836 1.81380 1.89781 1.83691 2.03887 1.96612 1.89836 1.81384 1.89789 1.83697 1.97954 1.91256 1.89607 1.89612 1.91250 1.86357 1.82353 1.97565 1.90909 1.95834 1.92015 1.87685 1.82360 1.97560 1.90905 1.95835 1.92017 1.87684 1.81551 1.91876 1.96221 1.91989 1.97089 1.87660 1.81552 1.91879 1.96219 1.91989 1.97088 1.87659 2.18149 2.19398 1.90772 2.18149 2.19397 1.90772 1.82778 2.01237 1.93940 1.93959 1.87709 1.86446 1.82780 2.01237 1.93939 1.93961 1.87706 1.86446 -1.22004 0.90202 2.93203 2.96502 -1.19610 0.83391 0.93553 3.05759 -1.19559 -2.70666 1.44085 -0.65153 -0.52934 -2.66502 1.52579 1.42067 -0.71500 -2.80738 -0.70477 2.43465 -2.92818 0.21123 1.36111 -1.78265 -1.21986 2.93209 0.90209 2.96528 0.83404 -1.19596 0.93572 -1.19551 3.05768 -2.70627 1.44122 -0.65109 -0.52904 -2.66474 1.52613 1.42109 -0.71461 -2.80692 -0.70525 2.43417 -2.92850 0.21091 1.36066 -1.78311 0.65623 -1.39889 2.79434 2.80318 0.74807 -1.34189 -1.39131 2.83676 0.74680 0.65604 -1.39909 2.79414 2.80299 0.74785 -1.34210 -1.39149 2.83656 0.74661 -0.51610 -2.65318 1.50553 1.53823 -0.59885 -2.72332 -2.64848 1.49762 -0.62685 -0.51611 -2.65323 1.50550 1.53825 -0.59886 -2.72332 -2.64848 1.49759 -0.62687 -2.95302 -0.76927 1.26572 0.19077 2.37452 -1.87368 -2.95281 -0.76903 1.26594 0.19098 2.37476 -1.87345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000013 0.004078 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.031914e-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 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 10 11 5 6 10 14 5 7 11 15 16 17 8 18 19 9 20 21 12 22 23 13 24 25 12 13 26 27 28 29 1.2544 1.2544 1.5432 1.551 1.546 1.1141 1.5432 1.551 1.546 1.1141 1.1075 1.1075 1.5572 1.1038 1.1081 1.5572 1.1038 1.1081 1.5482 1.1067 1.1032 1.5482 1.1067 1.1032 1.5364 1.5364 1.1035 1.1093 1.1035 1.1093 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 6 6 10 5 5 5 7 7 11 3 3 3 4 4 16 3 3 3 8 8 18 4 4 4 9 9 20 6 6 6 12 12 22 7 7 7 13 13 24 1 1 3 2 2 4 8 8 8 10 10 26 9 9 9 11 11 28 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 10 14 10 14 14 7 11 15 11 15 15 4 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 3 12 12 4 13 13 10 26 27 26 27 27 11 28 29 28 29 29 116.8294 112.66 108.7815 103.923 108.7146 105.2423 116.8211 112.6585 108.7816 103.9261 108.7197 105.2452 113.4364 109.5761 108.6385 108.6408 109.5729 106.7633 104.4862 113.1892 109.371 112.215 110.0222 107.5327 104.4901 113.1864 109.3686 112.2154 110.0234 107.5324 104.0326 109.9378 112.4331 109.9964 112.9155 107.5156 104.0328 109.9394 112.4318 109.9967 112.915 107.5153 124.9909 125.7058 109.3032 124.991 125.7053 109.3035 104.7288 115.3035 111.1145 111.1331 107.544 106.8249 104.7295 115.3037 111.114 111.1336 107.5431 106.8246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 6 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 6 6 14 14 7 7 7 11 11 11 15 15 15 5 5 5 11 11 11 15 15 15 5 5 7 7 15 15 3 3 3 18 18 18 19 19 19 4 4 4 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 3 3 3 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 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 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 13 13 13 13 13 4 16 17 4 16 17 4 16 17 8 18 19 8 18 19 8 18 19 1 12 1 12 1 12 3 16 17 3 16 17 3 16 17 9 20 21 9 20 21 9 20 21 2 13 2 13 2 13 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 8 26 27 8 26 27 9 28 29 9 28 -69.9606 51.6339 167.9293 169.817 -68.5885 47.7069 53.5286 175.1231 -68.5815 -155.0836 82.5389 -37.3292 -30.3203 -152.6978 87.4341 81.3928 -40.9847 -160.8528 -40.3422 139.519 -167.7432 12.118 78.0414 -102.0974 -69.9509 167.9332 51.6382 169.8303 47.7144 -68.5806 53.5392 -68.5768 175.1283 -155.0582 82.5627 -37.3015 -30.2999 -152.6789 87.4568 81.42 -40.959 -160.8233 -40.3593 139.4861 -167.7511 12.0942 78.0254 -102.1293 37.5722 -80.1777 160.0785 160.5846 42.8347 -76.909 -79.7349 162.5151 42.7714 37.5614 -80.1899 160.0665 160.5732 42.822 -76.9216 -79.7457 162.5031 42.7595 -29.5339 -151.9885 86.2912 88.1755 -34.2791 -155.9994 -151.722 85.8234 -35.8969 -29.5378 -151.9938 86.2865 88.1739 -34.2821 -156.0019 -151.7242 85.8199 -35.8999 -169.2434 -44.1149 72.4786 10.8966 136.0251 -107.3814 -169.242 -44.1124 72.4805 10.914 136.0437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:8,9,6,7,12,13,5,3,4,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s1s3;s2s4;s8s10;s9s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.738173 0.000000 2.432886 4.356561 0.000000 4.356247 2.432901 2.545115 0.000000 2.967917 2.967864 1.531589 1.531595 0.000000 3.608031 4.737132 1.540769 3.242882 2.578218 0.000000 4.736109 3.608018 3.242439 1.540767 2.578263 4.200769 0.000000 3.606684 6.091363 2.479746 4.697368 3.759206 1.543038 5.554803 0.000000 6.090317 3.606693 4.697032 2.479741 3.759290 5.555035 1.543043 6.984727 0.000000 1.205810 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3.858648 5.424065 1.557240 6.807924 0.000000 1.254418 5.450733 1.545962 3.948829 2.570957 2.439190 4.600501 2.442729 6.085344 0.000000 5.450544 1.254420 3.948827 1.545954 2.570930 4.600840 2.439240 6.085624 2.442735 5.141887 0.000000 2.486725 6.503903 2.514148 5.035116 3.779691 2.447648 5.768898 1.548170 7.237914 1.536420 6.279481 0.000000 6.503248 2.486715 5.034938 2.514142 3.779466 5.769255 2.447649 7.238018 1.548168 6.279138 1.536414 7.495266 0.000000 2.880649 5.012636 1.114095 2.769590 2.174818 2.180780 2.896787 2.862075 4.432666 2.129982 4.259461 3.068973 5.053096 0.000000 5.012635 2.880578 2.769667 1.114082 2.174811 2.897158 2.180844 4.432935 2.862471 4.259568 2.130005 5.053422 3.069270 3.014585 0.000000 3.314386 2.654491 2.180252 2.168128 1.107529 2.836634 3.550078 4.041591 4.549928 2.887366 2.708493 3.879605 4.155709 3.092147 2.548412 0.000000 2.654349 3.314392 2.168098 2.180214 1.107532 3.550123 2.836461 4.549914 4.041196 2.708434 2.887223 4.155795 3.879056 2.548417 3.092115 1.777867 0.000000 4.574747 5.137666 2.229920 3.245833 3.123670 1.103846 3.916178 2.223353 5.052979 3.397900 4.603399 3.423126 5.593840 2.452940 2.592688 3.461369 4.102217 0.000000 4.019260 4.561676 2.184907 3.409981 2.745637 1.108126 4.597339 2.198772 5.713644 2.907016 4.455111 2.850980 5.790653 3.077467 2.949632 2.502307 3.735145 1.784208 0.000000 5.137602 4.574698 3.245756 2.229892 3.123694 3.916145 1.103845 5.052506 2.223355 4.603272 3.397851 5.593500 3.423099 2.592537 2.452854 4.102223 3.461446 3.495268 4.571064 0.000000 4.560750 4.019530 3.409258 2.184884 2.745280 4.596839 1.108127 5.712628 2.198786 4.454194 2.907254 5.789642 2.851099 2.948737 3.077429 3.734913 2.501906 4.570691 5.101734 1.784205 0.000000 4.050352 7.070536 2.863410 5.084763 4.376671 2.196641 5.481221 1.106726 6.892629 2.925896 6.555272 2.189407 7.540785 2.833305 4.800532 4.785822 4.989583 2.469660 3.096370 4.914241 5.742739 0.000000 4.570747 7.000065 3.431246 5.500034 4.698940 2.225588 6.311917 1.103210 7.610401 3.392509 6.772999 2.223504 7.987074 3.916213 5.050797 4.695946 5.472102 2.711251 2.474587 5.935374 6.695816 1.782371 0.000000 7.070425 4.050339 5.085059 2.863618 4.376837 5.482086 2.196659 6.893148 1.106723 6.555432 2.925891 7.541184 2.189408 4.800614 2.833937 4.989874 4.785683 4.915159 5.744247 2.469626 3.096372 6.947542 7.590158 0.000000 6.999196 4.570750 5.499736 3.431262 4.698679 6.312135 2.225571 7.610104 1.103211 6.772410 3.392517 7.986599 2.223496 5.050323 3.916573 5.471970 4.695346 5.935774 6.696650 2.711319 2.474524 7.589318 8.469123 1.782365 0.000000 2.775086 7.501499 3.365898 5.940159 4.678299 3.418545 6.502800 2.252754 8.021984 2.191073 7.224417 1.103491 8.367213 3.670156 6.017185 4.873176 4.896655 4.286489 3.927872 6.248132 6.411551 2.472638 2.807059 8.362653 8.684750 0.000000 2.877973 6.520799 3.137321 5.442396 4.109127 2.925464 6.394594 2.205601 7.789700 2.149099 6.509339 1.109295 7.851633 3.923879 5.436344 3.903534 4.501188 3.973912 2.907565 6.350803 6.441897 3.087095 2.459979 8.091936 8.608660 1.776754 0.000000 7.501004 2.775071 5.940207 3.365996 4.678229 6.503501 3.418566 8.022493 2.252754 7.224311 2.191074 8.367573 1.103490 6.017039 3.670642 4.896755 4.872719 6.248786 6.412976 4.286467 3.927979 8.362632 8.685711 2.472657 2.807031 9.287601 8.660924 0.000000 6.519598 2.877963 5.441823 3.137160 4.108571 6.394545 2.925419 7.789330 2.205596 6.508490 2.149085 7.851100 1.109299 5.435676 3.923995 4.500757 3.902597 6.350827 6.442457 3.973892 2.907641 8.091075 8.608655 3.087100 2.459976 8.659989 8.199313 1.776753 0.000000 1.5750670 0.3769295 0.3666800 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5695 LenP2D= 19459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.98D-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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.123115831075 -578.236033917793 -0.112918086718 -578.364890941406 -0.128857023612 -577.759918006326 0.604972935080 -578.381494138408 -0.621576132083 -578.443945206238 -0.062451067830 -578.444310317893 -0.000365111655 -578.444334353237 -0.000024035344 -578.444335799635 -0.000001446399 -578.444629499779 -0.000293700143 -578.444629685180 -0.000000185401 -578.444629672986 0.000000012193 -578.444629700248 -0.000000027262 -578.444629703613 -0.000000003365 -578.444629703744 -0.000000000131 -578.444629703731 0.000000000013 -578.444629703742 -0.000000000011 -578.444629704 17 5.761933106561e+02 -2.946950701012e+03 9.929822692972e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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. -3.93996665e-03 -1.47626231e+00 -1.50002620e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007081255 0.048988916 0.058990305 -0.006820817 0.049144543 -0.058892704 0.000579806 -0.003497031 -0.001298720 -0.000595803 -0.003488565 0.001289458 0.000029218 0.009909794 0.000002351 0.007681238 -0.005243938 -0.005075779 -0.007710350 -0.005208681 0.005065594 -0.010208100 -0.007114486 -0.006285238 0.010172413 -0.007177116 0.006275036 -0.005872436 -0.041764647 -0.044545308 0.005655943 -0.041900079 0.044460915 -0.012853947 0.000666957 -0.005967975 0.012844305 0.000601989 0.005963897 -0.001086279 0.004505027 -0.001186706 0.001105061 0.004492478 0.001196329 -0.001197161 -0.003414796 0.000272078 0.001183585 -0.003426587 -0.000265109 -0.000055860 -0.001928340 -0.001510715 0.000816506 0.002291184 0.001254736 0.000045643 -0.001932118 0.001510211 -0.000802064 0.002294759 -0.001251203 0.000093158 -0.000281252 0.001238190 -0.000379777 -0.001058008 -0.000769024 -0.000095464 -0.000278778 -0.001240652 0.000373134 -0.001058714 0.000766002 0.000808044 0.001483170 0.002305036 0.001898797 0.001445041 0.000947217 -0.000800035 0.001492884 -0.002304410 -0.001890014 0.001456394 -0.000943812 0.058990305 0.015411965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.459477568239 -578.459513658626 -0.000036090386 -578.459513519838 0.000000138787 -578.459513817688 -0.000000297850 -578.459513920293 -0.000000102604 -578.459513926817 -0.000000006524 -578.459513926860 -0.000000000043 -578.459513926865 -0.000000000005 -578.459513927 8 5.755523709429e+02 -2.928325078675e+03 9.840198800109e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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 -18.757489 -18.757486 -9.987234 -9.987222 -9.914757 -9.914749 -9.907882 -9.907877 -9.907603 -9.907600 -9.905739 -9.905735 -9.900602 -0.953149 -0.952915 -0.777154 -0.764732 -0.705535 -0.656381 -0.631445 -0.624159 -0.576523 -0.537682 -0.524577 -0.482577 -0.463837 -0.447560 -0.428132 -0.415748 -0.408839 -0.404383 -0.384568 -0.375340 -0.372741 -0.358165 -0.355942 -0.343553 -0.336887 -0.327867 -0.317909 -0.312774 -0.301887 -0.296830 -0.296450 -0.295542 -0.290826 -0.281803 -0.201765 -0.194769 -0.068367 -0.064720 0.070629 0.073970 0.079630 0.089458 0.097776 0.100236 0.119747 0.127853 0.130046 0.130266 0.138518 0.141561 0.142570 0.160565 0.162791 0.165919 0.171908 0.180159 0.180165 0.195931 0.200025 0.213523 0.216346 0.225221 0.230240 0.232047 0.238291 0.252487 0.261687 0.268115 0.273396 0.285386 0.288745 0.299431 0.310482 0.319781 0.320139 0.338716 0.357043 0.376593 0.382487 0.391069 0.395191 0.404708 0.411678 0.413895 0.425509 0.439463 0.447790 0.450718 0.454014 0.486168 0.493366 0.506611 0.511418 0.524928 0.527105 0.536698 0.559555 0.576081 0.600452 0.620120 0.657789 0.755933 0.785388 0.808463 0.820739 0.850719 0.857856 0.863230 0.896602 0.901044 0.904473 0.908515 0.928898 0.960341 0.989855 0.993007 1.003763 1.017778 1.042307 1.079379 1.084165 1.119462 1.120166 1.123753 1.181837 1.186556 1.221586 1.224082 1.275559 1.319081 1.358863 1.369398 1.418472 1.497254 1.675384 1.697550 22.395190 22.467103 22.544525 22.546685 22.580850 22.615193 22.644035 22.655404 22.663280 22.681432 22.697707 41.545263 41.554348 29.116759 29.116768 15.955497 15.956671 15.956175 15.956556 15.958269 15.958527 15.955751 15.955767 15.957765 15.957772 15.956974 2.651246 2.658202 1.383069 1.387343 1.379655 1.458970 1.520649 1.562335 1.477569 1.265132 1.299614 1.148417 1.443706 0.963448 1.188350 1.572680 1.604766 1.074058 1.295605 1.202040 1.132814 1.301350 1.374678 1.736797 1.809819 1.576864 1.322539 1.303446 1.281845 1.528332 1.618982 1.314244 1.279941 1.386385 2.258481 2.253565 1.964616 1.953202 1.018907 1.087636 1.164456 1.136853 1.091884 1.152454 1.274255 1.167305 1.176161 1.240377 1.082136 1.356239 1.332882 1.153219 1.370205 1.443274 1.467642 1.222554 1.247255 1.129746 1.258823 1.209588 1.310162 1.868347 1.386942 1.641938 1.424937 1.486063 1.753586 1.218008 1.291408 1.466839 1.503035 1.795293 1.449261 1.411003 1.633805 1.803357 1.985399 1.549991 2.050295 1.702899 1.884283 2.390091 2.231140 1.915814 1.938454 2.338455 2.429412 2.420946 1.600192 1.758940 2.179720 2.805525 1.749505 1.794315 2.338322 2.904009 2.357829 2.023483 1.814454 2.014545 2.348748 2.337476 2.561531 2.386191 2.425544 2.486475 2.883884 2.821668 2.973796 2.945904 2.908761 2.574043 2.931839 3.119867 2.959059 2.804642 2.997721 2.881220 3.081200 2.659662 2.636383 2.661860 2.675219 2.655869 2.746940 2.810385 2.585773 2.706618 2.832705 2.749365 2.705397 2.822853 2.840062 2.941210 5.136338 5.166650 57.419011 57.418243 57.410202 57.405802 57.418167 57.408341 57.388855 57.371410 57.371888 57.392183 57.381072 105.844097 105.843223 5.755523709429D+02 PT1464.600S 2018-04-11T20:08:31.000+02:00 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.151190 -0.151191 -0.128465 -0.128486 -0.542124 -0.492566 -0.492592 -0.440682 -0.440684 0.076492 0.076523 -0.518609 -0.518610 0.263192 0.263181 0.249823 0.249859 0.226689 0.230551 0.226689 0.230571 0.224735 0.225238 0.224727 0.225238 0.256134 0.249714 0.256133 0.249711 0.00000 -9.91475 -9.90788 -9.90788 -9.90760 -9.90760 -9.90574 -9.90574 -9.90060 -0.95315 -0.95292 -0.77715 -0.76473 -0.70553 -0.65638 -0.63144 -0.62416 -0.57652 -0.53768 -0.52458 -0.48258 -0.46384 -0.44756 -0.42813 -0.41575 -0.40884 -0.40438 -0.38457 -0.37534 -0.37274 -0.35816 -0.35594 -0.34355 -0.33689 -0.32787 -0.31791 -0.31277 -0.30189 -0.29683 -0.29645 -0.29554 -0.29083 -0.28180 -0.20177 -0.19477 -0.06837 -0.06472 0.07063 0.07397 0.07963 0.08946 0.09778 0.10024 0.11975 0.12785 0.13005 0.13027 0.13852 0.14156 0.14257 0.16057 0.16279 0.16592 0.17191 0.18016 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13254 0.85914 0.97889 0.85464 1.33139 1.02601 1.01123 0.43958 0.27082 0.28601 1.13254 0.85914 0.97889 0.85464 1.33182 1.02571 1.01110 0.43966 0.27047 0.28628 1.17430 0.81402 0.72357 0.58829 0.87472 0.88062 0.87873 0.01087 0.07921 0.09400 1.17430 0.81402 0.72357 0.58827 0.87470 0.88055 0.87883 0.01084 0.07897 0.09428 1.17427 0.81417 0.72289 0.66887 0.83765 0.88501 0.94451 0.07414 0.13011 0.27458 1.17430 0.81425 0.72307 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H H H H H H H H H H H H H H -0.190240 -0.190238 -0.118320 -0.118336 -0.526202 -0.482643 -0.482638 -0.431077 -0.431088 0.104476 0.104466 -0.502078 -0.502098 0.257192 0.257188 0.245209 0.245191 0.228543 0.216750 0.228533 0.216755 0.213078 0.226584 0.213090 0.226577 0.253968 0.241691 0.253978 0.241690 0.00000 -4.94859317e-03 -1.87449997e+00 -1.66718614e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0126 -4.7645 -0.0042 4.7645 -72.9946 -84.8486 -83.0377 -0.0218 11.7969 -0.0296 7.2990 -4.5549 -2.7441 -0.0218 11.7969 -0.0296 0.7092 3.0773 0.0329 0.4062 -21.2462 0.0283 0.3569 -6.5211 -0.0909 24.7195 -3087.8662 -565.4339 -458.5729 2.7289 16.9141 3.5616 -0.1712 -10.1868 -0.0600 -685.2580 -638.0171 -185.4230 -0.1611 22.3004 1.1715 0 -578.4595139 9.906E-9 3.351E-5 5.4266468,-3.3864865,-2.0401603,-0.0162326,8.7706823,-0.0220249 C01 [X(C11H16O2)] -0.0049486 -1.8745 -0.0016672 @ -0.000006445 0.000016801 0.000027875 0.000008938 0.000007882 -0.000034757 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-0.000002347 164.11649999999997 AuxInfo=1/0/N:8,9,6,7,12,13,5,3,4,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s1s3;s2s4;s8s10;s9s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000290961 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:8,9,6,7,12,13,5,3,4,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s1s3;s2s4;s8s10;s9s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2920.inp" -scrdir="/scratch/" chk=000290961-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 000290961 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000107 0.000034 0.024224 0.009191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.281416e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 790.2933418552 162 376 162 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 29 29 29 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 0 164.11649999999997 AuxInfo=1/0/N:8,9,6,7,12,13,5,3,4,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s1s3;s2s4;s8s10;s9s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.708517 0.000000 2.487511 4.452791 0.000000 4.452694 2.487507 2.580214 0.000000 3.005319 3.005378 1.543222 1.543226 0.000000 3.648016 4.977822 1.551038 3.277216 2.635884 0.000000 4.977430 3.648075 3.276976 1.551044 2.635774 4.146657 0.000000 3.655574 6.428322 2.457458 4.727305 3.858756 1.557241 5.423666 0.000000 6.427798 3.655577 4.727211 2.457527 3.858648 5.424064 1.557240 6.807923 0.000000 1.254418 5.450732 1.545962 3.948829 2.570957 2.439190 4.600500 2.442729 6.085343 0.000000 5.450544 1.254421 3.948827 1.545954 2.570930 4.600840 2.439240 6.085624 2.442734 5.141887 0.000000 2.486725 6.503903 2.514148 5.035116 3.779691 2.447647 5.768898 1.548170 7.237913 1.536420 6.279481 0.000000 6.503248 2.486716 5.034938 2.514142 3.779467 5.769256 2.447649 7.238018 1.548167 6.279138 1.536414 7.495266 0.000000 2.880649 5.012636 1.114095 2.769590 2.174818 2.180780 2.896787 2.862075 4.432665 2.129981 4.259460 3.068973 5.053096 0.000000 5.012634 2.880578 2.769666 1.114082 2.174811 2.897158 2.180844 4.432934 2.862470 4.259568 2.130005 5.053421 3.069271 3.014585 0.000000 3.314386 2.654492 2.180252 2.168129 1.107529 2.836634 3.550077 4.041591 4.549928 2.887366 2.708493 3.879605 4.155710 3.092147 2.548411 0.000000 2.654349 3.314392 2.168098 2.180215 1.107532 3.550123 2.836460 4.549914 4.041196 2.708434 2.887223 4.155794 3.879056 2.548416 3.092114 1.777867 0.000000 4.574747 5.137665 2.229920 3.245833 3.123669 1.103847 3.916178 2.223353 5.052978 3.397899 4.603399 3.423127 5.593840 2.452940 2.592687 3.461368 4.102216 0.000000 4.019260 4.561675 2.184907 3.409981 2.745637 1.108126 4.597339 2.198772 5.713643 2.907016 4.455110 2.850980 5.790653 3.077467 2.949631 2.502306 3.735144 1.784208 0.000000 5.137601 4.574698 3.245756 2.229891 3.123694 3.916145 1.103846 5.052505 2.223355 4.603271 3.397851 5.593500 3.423099 2.592537 2.452854 4.102223 3.461446 3.495268 4.571064 0.000000 4.560749 4.019531 3.409258 2.184884 2.745281 4.596840 1.108127 5.712627 2.198786 4.454194 2.907255 5.789642 2.851099 2.948737 3.077429 3.734913 2.501905 4.570690 5.101734 1.784206 0.000000 4.050352 7.070536 2.863410 5.084764 4.376671 2.196641 5.481222 1.106727 6.892629 2.925896 6.555272 2.189407 7.540785 2.833306 4.800532 4.785822 4.989583 2.469661 3.096371 4.914240 5.742739 0.000000 4.570748 7.000064 3.431246 5.500035 4.698940 2.225588 6.311917 1.103211 7.610400 3.392509 6.772999 2.223504 7.987074 3.916213 5.050796 4.695945 5.472102 2.711251 2.474587 5.935373 6.695815 1.782371 0.000000 7.070425 4.050340 5.085059 2.863618 4.376838 5.482087 2.196659 6.893148 1.106724 6.555431 2.925891 7.541184 2.189408 4.800614 2.833938 4.989875 4.785683 4.915158 5.744247 2.469626 3.096373 6.947542 7.590158 0.000000 6.999196 4.570750 5.499736 3.431261 4.698679 6.312135 2.225571 7.610103 1.103211 6.772410 3.392517 7.986599 2.223496 5.050323 3.916574 5.471971 4.695346 5.935774 6.696650 2.711319 2.474525 7.589318 8.469123 1.782365 0.000000 2.775086 7.501498 3.365898 5.940159 4.678298 3.418545 6.502799 2.252754 8.021983 2.191073 7.224417 1.103491 8.367213 3.670155 6.017184 4.873176 4.896654 4.286489 3.927872 6.248131 6.411550 2.472638 2.807059 8.362653 8.684750 0.000000 2.877973 6.520799 3.137320 5.442396 4.109126 2.925463 6.394593 2.205600 7.789699 2.149099 6.509338 1.109295 7.851633 3.923878 5.436343 3.903533 4.501187 3.973912 2.907566 6.350803 6.441896 3.087095 2.459979 8.091936 8.608660 1.776754 0.000000 7.501004 2.775071 5.940207 3.365995 4.678230 6.503501 3.418566 8.022493 2.252755 7.224311 2.191074 8.367573 1.103491 6.017039 3.670643 4.896755 4.872719 6.248786 6.412975 4.286468 3.927979 8.362632 8.685711 2.472658 2.807032 9.287601 8.660924 0.000000 6.519598 2.877963 5.441823 3.137160 4.108571 6.394545 2.925419 7.789330 2.205596 6.508490 2.149085 7.851100 1.109298 5.435676 3.923996 4.500757 3.902597 6.350827 6.442457 3.973892 2.907641 8.091076 8.608655 3.087100 2.459976 8.659988 8.199313 1.776752 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:8,9,6,7,12,13,5,3,4,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6;s7;s1s3;s2s4;s8s10;s9s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5750672 0.3769295 0.3666800 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= 6105 NPrTT= 30702 LenC2= 5695 LenP2D= 19459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.98D-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= 160 160 160 160 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.143066724325 -578.248026419374 -0.104959695050 -578.343319158376 -0.095292739002 -577.738105185044 0.605213973332 -578.404776130647 -0.666670945603 -578.455843150052 -0.051067019405 -578.459397101576 -0.003553951524 -578.459439326364 -0.000042224787 -578.459444094410 -0.000004768046 -578.459509330422 -0.000065236012 -578.459509333913 -0.000000003491 -578.459509407140 -0.000000073227 -578.459509457329 -0.000000050189 -578.459509462891 -0.000000005562 -578.459509462961 -0.000000000070 -578.459509462967 -0.000000000007 -578.459509463 16 5.755524133571e+02 -2.928325229919e+03 9.840199652441e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 1.17D+02 3.32D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 4.64D+01 1.67D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 8.73D-02 3.11D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 5.45D-05 6.42D-04. 44 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 3.74D-09 5.81D-06. 3 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 1.60D-13 3.89D-08. 1 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 1.18D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.829 -0.002 106.071 -3.329 0.000 100.984 183.347 -0.006 193.683 -4.484 0.001 184.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1220.100S 2018-04-11T20:13:45.000+02:00 -18.75749 -18.75748 -9.98723 -9.98722 -9.91476 -9.91475 -9.90788 -9.90788 -9.90760 -9.90760 -9.90574 -9.90573 -9.90060 -0.95315 -0.95291 -0.77715 -0.76473 -0.70553 -0.65638 -0.63144 -0.62416 -0.57652 -0.53768 -0.52458 -0.48258 -0.46384 -0.44756 -0.42813 -0.41575 -0.40884 -0.40438 -0.38457 -0.37534 -0.37274 -0.35816 -0.35594 -0.34355 -0.33689 -0.32787 -0.31791 -0.31277 -0.30189 -0.29683 -0.29645 -0.29554 -0.29083 -0.28180 -0.20176 -0.19477 -0.06837 -0.06472 0.07063 0.07397 0.07963 0.08946 0.09778 0.10024 0.11975 0.12785 0.13005 0.13027 0.13852 0.14156 0.14257 0.16057 0.16279 0.16592 0.17191 0.18016 0.18016 0.19593 0.20003 0.21352 0.21635 0.22522 0.23024 0.23205 0.23829 0.25249 0.26169 0.26812 0.27340 0.28539 0.28874 0.29943 0.31049 0.31978 0.32014 0.33872 0.35704 0.37659 0.38249 0.39107 0.39519 0.40471 0.41168 0.41390 0.42551 0.43946 0.44779 0.45072 0.45401 0.48617 0.49337 0.50661 0.51142 0.52493 0.52711 0.53670 0.55956 0.57609 0.60045 0.62012 0.65779 0.75593 0.78539 0.80847 0.82074 0.85072 0.85786 0.86323 0.89661 0.90104 0.90447 0.90852 0.92890 0.96034 0.98986 0.99301 1.00377 1.01778 1.04231 1.07938 1.08416 1.11946 1.12017 1.12375 1.18184 1.18655 1.22159 1.22408 1.27556 1.31908 1.35886 1.36940 1.41847 1.49726 1.67538 1.69755 22.39519 22.46710 22.54453 22.54669 22.58085 22.61520 22.64404 22.65541 22.66328 22.68143 22.69771 41.54526 41.55435 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.190240 -0.190239 -0.118277 -0.118315 -0.526181 -0.482701 -0.482692 -0.431044 -0.431055 0.104468 0.104462 -0.502071 -0.502089 0.257180 0.257183 0.245199 0.245182 0.228554 0.216762 0.228545 0.216767 0.213071 0.226576 0.213084 0.226569 0.253962 0.241685 0.253972 0.241684 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 C C C C C C C C C C C -0.190240 -0.190239 0.138903 0.138868 -0.035800 -0.037384 -0.037380 0.008602 0.008597 0.104468 0.104462 -0.006423 -0.006434 0.00000 -3.66642851e-04 1.87451980e+00 -7.44197209e-06 1.38828729e+02 -2.46833010e-03 1.06070702e+02 -3.32887988e+00 1.56443859e-04 1.00983648e+02 -7.6799 -5.4552 -0.0007 0.0002 0.0005 5.4109 33.6416 48.9732 69.5339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5497 48.5913 69.4897 90.7872 91.8954 184.5336 190.2500 209.9028 246.0236 336.7716 382.2638 456.5645 490.0340 506.8397 534.6214 555.1691 563.8555 601.7843 626.1217 716.8187 744.0715 811.1515 825.1349 836.3698 883.4426 907.7685 909.2910 927.1912 931.4233 943.0659 981.1486 1014.1559 1028.0856 1041.4482 1067.7285 1110.8697 1122.7344 1147.8120 1149.1716 1154.2249 1160.6768 1176.8577 1194.5900 1204.6559 1227.3888 1243.2020 1263.5249 1268.5446 1269.5988 1276.5835 1298.0118 1302.2844 1302.9163 1317.7951 1320.6028 1333.2583 1430.6837 1430.7569 1465.4357 1473.6349 1475.7662 1482.1499 1482.6619 1652.4963 1656.0838 2935.1419 2936.5027 2982.6140 2987.2147 2987.2347 2989.1253 2989.6926 3001.6020 3001.7831 3045.4872 3061.6682 3062.0833 3068.7487 3068.9504 3080.1800 3080.2692 5.0073 3.4323 2.6623 5.2249 3.0145 2.7822 2.2361 3.2252 2.7118 2.7287 1.9959 4.1055 2.5854 4.0218 2.5509 4.0156 2.5349 2.4520 3.3343 3.2923 2.2280 1.6211 1.9238 1.9576 1.9780 1.8490 2.0102 2.0051 2.3681 1.3718 1.5096 1.6257 2.1514 2.1195 1.4015 2.4034 2.2699 1.8291 2.5026 2.5899 1.4804 1.7192 1.4251 1.4326 1.6147 1.2822 1.3036 1.3851 1.3857 1.4268 1.2728 1.3526 1.2961 1.5574 1.5502 1.5765 1.0801 1.0801 1.0806 1.0837 1.0824 1.0958 1.0960 12.2308 12.4830 1.0799 1.0803 1.0595 1.0654 1.0655 1.0638 1.0641 1.0643 1.0645 1.1021 1.0992 1.0991 1.0960 1.0959 1.1024 1.1026 0.0033 0.0048 0.0076 0.0254 0.0150 0.0558 0.0477 0.0837 0.0967 0.1823 0.1718 0.5042 0.3658 0.6087 0.4296 0.7292 0.4748 0.5232 0.7701 0.9967 0.7268 0.6284 0.7717 0.8068 0.9096 0.8977 0.9792 1.0156 1.2104 0.7188 0.8562 0.9852 1.3398 1.3544 0.9414 1.7474 1.6858 1.4198 1.9472 2.0329 1.1750 1.4029 1.1982 1.2249 1.4332 1.1676 1.2262 1.3132 1.3160 1.3700 1.2635 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