Gaussian 09 GINC-KIMIK2030 CBGUSER 000096509 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:10,7,8,6,9,4,2,3,5,11,1/CRV:10.3,11.1/rA:25O1CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7s8;s1s5s9;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21975.inp" -scrdir="/scratch/" chk=000096509.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000096509 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 3 4 7 12 5 8 13 6 9 14 6 11 15 16 17 10 18 19 10 20 21 11 22 23 24 25 1.2209 1.5561 1.5478 1.5292 1.0966 1.5354 1.528 1.0971 1.5345 1.5472 1.0921 1.5317 1.5173 1.0894 1.0963 1.0934 1.5214 1.0957 1.0946 1.5215 1.0946 1.0961 1.5153 1.0917 1.0931 1.0937 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 6 6 11 4 4 4 5 5 16 2 2 2 10 10 18 3 3 3 10 10 20 4 4 4 11 11 22 7 7 7 8 8 24 1 1 5 2 2 2 2 2 2 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 10 10 10 11 11 11 4 7 12 7 12 12 5 8 13 8 13 13 6 9 14 9 14 14 6 11 15 11 15 15 5 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 5 9 9 103.2895 105.7238 110.8057 115.3168 111.551 109.7888 102.7664 105.8883 110.2809 115.1873 111.9231 110.3025 102.477 109.1172 114.029 101.4978 115.3106 113.1984 103.6712 105.1993 117.3461 98.2351 116.1121 113.9491 94.4849 112.4995 113.7963 113.1752 113.5236 108.8961 104.0402 111.8452 111.6794 110.27 111.7476 107.318 104.1291 111.7149 111.7115 111.7608 110.2433 107.3382 98.7211 112.8663 111.7396 111.5203 109.583 111.7146 103.454 112.3049 110.2521 112.2959 110.2464 108.2503 125.4791 125.335 109.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 4 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 8 8 8 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 9 9 9 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 11 11 11 15 15 15 3 3 6 6 15 15 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 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 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 8 13 5 8 13 5 8 13 6 9 14 6 9 14 6 9 14 10 18 19 10 18 19 10 18 19 6 11 15 6 11 15 6 11 15 10 20 21 10 20 21 10 20 21 5 16 17 5 16 17 5 16 17 11 22 23 11 22 23 11 22 23 4 16 17 4 16 17 4 16 17 1 9 1 9 1 9 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 1 5 1 5 1 5 -0.8661 -122.0771 118.5965 120.6654 -0.5455 -119.8719 -120.4381 118.351 -0.9754 34.7772 -72.2464 160.0918 -80.0433 172.9331 45.2713 153.8349 46.8113 -80.8505 24.6222 -94.3897 145.3134 138.0356 19.0236 -101.2732 -94.9464 146.0417 25.7448 -33.5498 69.0911 -163.025 81.08 -176.2791 -48.3952 -151.8638 -49.2229 78.661 -23.7416 -144.5219 95.2235 -136.5566 102.6631 -17.5915 95.5706 -25.2097 -145.4643 -53.6477 -171.0196 64.5255 59.139 -58.2328 177.3122 -178.1182 64.51 -59.9449 69.2505 -48.6194 -175.5214 -38.4384 -156.3083 76.7898 -162.6212 79.5089 -47.393 53.7348 170.5504 -64.6605 -54.1941 62.6215 -172.5894 -176.0453 -59.2297 65.5593 104.4665 -73.7442 -148.8678 32.9216 -25.4395 156.3498 -39.6912 -161.009 78.1832 80.3906 -40.9271 -161.7349 -160.3367 78.3456 -42.4622 39.3465 160.6703 -78.5319 160.0961 -78.5802 42.2176 -80.615 40.7087 161.5065 -175.0912 3.1227 -56.2047 122.0091 68.0176 -113.7686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4368 LenP2D= 15925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.22D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00623 0.00732 0.01527 0.01676 0.01806 0.02321 0.02565 0.03150 0.03297 0.03958 0.04181 0.04393 0.04422 0.04552 0.04794 0.05027 0.05073 0.05303 0.05365 0.05470 0.05672 0.05695 0.05847 0.06079 0.06486 0.06803 0.06943 0.07057 0.07113 0.07645 0.07897 0.08277 0.08865 0.09097 0.09717 0.10878 0.11135 0.11969 0.17465 0.18701 0.20930 0.22593 0.24102 0.24633 0.25268 0.26146 0.26884 0.27310 0.28545 0.29091 0.29415 0.29574 0.29969 0.33993 0.34005 0.34066 0.34110 0.34149 0.34170 0.34273 0.34289 0.34326 0.34391 0.34430 0.34578 0.34741 0.35002 0.92041 RFO step: Lambda=-3.02831927D-06. 1 2 3 0.00180611 0.00000235 0.00000000 0.00000544 0.00000511 0.00000511 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.36940 3.00032 2.95111 2.94045 2.09019 2.97338 2.94323 2.08848 2.95157 2.93879 2.08264 2.94579 2.90391 2.07863 2.08777 2.08480 2.93212 2.09475 2.08739 2.93176 2.08705 2.09351 2.92633 2.08820 2.09361 2.08862 2.09342 1.79802 1.84417 1.94266 2.02523 1.92785 1.92064 1.80245 1.84907 1.95305 2.00454 1.93332 1.91759 1.78267 1.88667 1.99187 1.76052 2.02344 1.99313 1.77629 1.83294 1.99816 1.75889 2.07507 1.98855 1.65801 1.97493 1.98069 1.97825 1.96896 1.89656 1.82752 1.92220 1.96221 1.91182 1.96863 1.87167 1.82098 1.95783 1.92648 1.97264 1.91306 1.87318 1.78341 2.00522 1.95684 1.94023 1.90451 1.87209 1.80519 1.97331 1.91880 1.97074 1.91799 1.87747 2.22446 2.20934 1.84909 -0.00869 -2.12220 2.07139 2.12394 0.01042 -2.07917 -2.07470 2.09496 0.00537 0.61065 -1.23691 2.80818 -1.39508 3.04054 0.80244 2.68701 0.83945 -1.39865 0.40458 -1.64933 2.54779 2.38402 0.33011 -1.75595 -1.69444 2.53484 0.44877 -0.59637 1.23091 -2.85810 1.40819 -3.04771 -0.85354 -2.69003 -0.86275 1.33142 -0.42092 -2.56226 1.63290 -2.39828 1.74357 -0.34446 1.69175 -0.44959 -2.53761 -0.96402 -3.02414 1.08742 0.98027 -1.07985 3.03170 -3.14074 1.08233 -1.08930 1.21195 -0.89101 -3.03428 -0.65102 -2.75398 1.38594 -2.83385 1.34638 -0.79689 0.95186 3.00929 -1.10909 -0.93324 1.12420 -2.99418 -3.11877 -1.06134 1.10346 1.83559 -1.28132 -2.60743 0.55885 -0.36455 2.80173 -0.67030 -2.80767 1.37709 1.39069 -0.74668 -2.84511 -2.80934 1.33648 -0.76195 0.67469 2.81378 -1.37326 2.80632 -1.33778 0.75837 -1.38834 0.75074 2.84689 -3.06094 0.05625 -0.91337 2.20382 1.14791 -2.01809 -0.00055 -0.00013 0.00002 -0.00013 -0.00003 0.00015 -0.00008 -0.00009 0.00009 0.00025 -0.00002 -0.00001 -0.00006 -0.00013 -0.00006 -0.00004 -0.00002 -0.00018 -0.00001 -0.00001 -0.00004 -0.00013 -0.00017 -0.00015 -0.00014 -0.00006 -0.00010 -0.00003 0.00009 0.00000 -0.00004 0.00007 -0.00008 0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00007 -0.00010 0.00000 0.00002 -0.00004 0.00004 -0.00002 -0.00014 0.00012 0.00015 -0.00013 0.00002 -0.00007 0.00000 0.00005 -0.00005 0.00014 -0.00006 -0.00010 0.00009 0.00001 0.00002 0.00004 -0.00006 -0.00005 0.00001 0.00004 0.00000 0.00004 -0.00004 -0.00004 -0.00004 -0.00013 -0.00004 0.00008 0.00017 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00005 0.00006 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006 -0.00002 -0.00004 -0.00002 -0.00009 -0.00011 -0.00009 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00003 0.00003 -0.00005 0.00006 0.00006 -0.00005 0.00006 0.00006 0.00000 0.00004 0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00008 0.00012 -0.00010 0.00000 0.00004 -0.00005 0.00004 0.00008 0.00000 0.00010 0.00001 -0.00005 0.00005 -0.00004 -0.00004 0.00005 -0.00003 -0.00001 -0.00006 -0.00007 0.00010 0.00004 0.00004 0.00004 -0.00002 -0.00003 0.00010 -0.00008 0.00008 -0.00010 0.00003 -0.00015 -0.00002 -0.00004 -0.00002 0.00005 0.00003 0.00005 0.00001 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00011 -0.00017 0.00001 0.00007 0.00024 -0.00035 0.00064 -0.00001 -0.00002 0.00001 -0.00154 -0.00015 0.00003 -0.00026 0.00116 0.00003 0.00054 0.00101 -0.00001 0.00011 -0.00002 0.00013 -0.00016 0.00009 0.00012 0.00008 -0.00009 0.00024 -0.00029 -0.00042 0.00001 -0.00009 0.00032 0.00006 -0.00022 -0.00049 0.00071 -0.00038 -0.00036 -0.00005 -0.00071 0.00103 0.00013 -0.00011 -0.00004 0.00028 -0.00029 -0.00018 0.00017 0.00007 0.00034 0.00023 0.00215 -0.00018 -0.00155 -0.00101 -0.00003 -0.00016 0.00044 -0.00077 0.00082 -0.00026 0.00005 0.00040 -0.00021 0.00012 -0.00007 -0.00025 0.00022 -0.00012 0.00033 -0.00050 0.00043 -0.00031 -0.00059 -0.00115 -0.00076 -0.00062 0.00061 0.00237 0.00022 -0.00011 0.00006 -0.00018 0.00005 -0.00003 -0.00045 0.00016 0.00032 0.00112 0.00015 0.00071 0.00074 -0.00023 0.00034 0.00021 -0.00077 -0.00020 -0.00095 -0.00083 -0.00093 -0.00099 -0.00087 -0.00097 -0.00069 -0.00056 -0.00067 -0.00019 -0.00055 -0.00037 -0.00001 -0.00037 -0.00019 0.00024 -0.00012 0.00006 -0.00081 -0.00083 -0.00050 -0.00061 -0.00062 -0.00030 0.00017 0.00015 0.00048 0.00054 0.00108 0.00133 0.00049 0.00102 0.00128 -0.00040 0.00013 0.00039 0.00079 0.00174 0.00186 0.00103 0.00197 0.00210 0.00109 0.00203 0.00215 -0.00160 0.00012 -0.00156 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1.65791 1.97429 1.98163 1.97694 1.97086 1.89588 1.82715 1.92325 1.96197 1.91205 1.96866 1.87104 1.82069 1.95776 1.92708 1.97217 1.91382 1.87273 1.78261 2.00441 1.95536 1.93978 1.90499 1.87496 1.80558 1.97319 1.91854 1.97086 1.91798 1.87734 2.22423 2.20908 1.84969 -0.00584 -2.12095 2.07295 2.12651 0.01139 -2.07790 -2.07300 2.09507 0.00578 0.60813 -1.23939 2.80553 -1.39813 3.03754 0.79927 2.68488 0.83736 -1.40091 0.40356 -1.65093 2.54642 2.38330 0.32882 -1.75702 -1.69513 2.53357 0.44774 -0.59863 1.22892 -2.85899 1.40653 -3.04910 -0.85382 -2.69108 -0.86353 1.33175 -0.42147 -2.56200 1.63338 -2.39945 1.74321 -0.34460 1.69043 -0.45010 -2.53792 -0.96279 -3.02117 1.09107 0.98092 -1.07745 3.03478 -3.13945 1.08536 -1.08559 1.21044 -0.89101 -3.03634 -0.65302 -2.75447 1.38339 -2.83575 1.34598 -0.79934 0.95237 3.00860 -1.11020 -0.93211 1.12412 -2.99468 -3.11749 -1.06126 1.10312 1.83861 -1.28336 -2.60464 0.55657 -0.36338 2.79784 -0.66964 -2.80735 1.37783 1.39247 -0.74524 -2.84324 -2.80816 1.33732 -0.76068 0.67476 2.81403 -1.37310 2.80585 -1.33808 0.75798 -1.38917 0.75009 2.84614 -3.06328 0.05891 -0.91738 2.20481 1.14745 -2.01354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000552 0.000080 0.007558 0.001806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.292302e-06 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 3 4 7 12 5 8 13 6 9 14 6 11 15 16 17 10 18 19 10 20 21 11 22 23 24 25 1.2538 1.5877 1.5617 1.556 1.1061 1.5734 1.5575 1.1052 1.5619 1.5551 1.1021 1.5588 1.5367 1.1 1.1048 1.1032 1.5516 1.1085 1.1046 1.5514 1.1044 1.1078 1.5485 1.105 1.1079 1.1053 1.1078 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 3 4 4 7 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 6 6 11 4 4 4 5 5 16 2 2 2 10 10 18 3 3 3 10 10 20 4 4 4 11 11 22 7 7 7 8 8 24 1 1 5 2 2 2 2 2 2 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 10 10 10 11 11 11 4 7 12 7 12 12 5 8 13 8 13 13 6 9 14 9 14 14 6 11 15 11 15 15 5 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 5 9 9 103.0188 105.6629 111.3064 116.0371 110.4574 110.0446 103.2726 105.9439 111.9017 114.8516 110.7713 109.8697 102.1393 108.0984 114.126 100.8704 115.9346 114.1981 101.7737 105.0198 114.4864 100.7768 118.8927 113.9354 94.9967 113.1552 113.4854 113.3452 112.8129 108.6646 104.7093 110.1339 112.4263 109.5393 112.794 107.2386 104.3347 112.1754 110.3792 113.0241 109.6101 107.3255 102.182 114.8904 112.1185 111.1671 109.1205 107.263 103.4295 113.0622 109.9389 112.915 109.8928 107.5713 127.4524 126.5859 105.9451 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 4 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 8 8 8 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 9 9 9 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 11 11 11 15 15 15 3 3 6 6 15 15 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 22 22 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 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 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 5 8 13 5 8 13 5 8 13 6 9 14 6 9 14 6 9 14 10 18 19 10 18 19 10 18 19 6 11 15 6 11 15 6 11 15 10 20 21 10 20 21 10 20 21 5 16 17 5 16 17 5 16 17 11 22 23 11 22 23 11 22 23 4 16 17 4 16 17 4 16 17 1 9 1 9 1 9 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 1 5 1 5 1 -0.4977 -121.5934 118.682 121.6929 0.5973 -119.1274 -118.8718 120.0325 0.3079 34.9877 -70.8695 160.8967 -79.9324 174.2103 45.9765 153.9542 48.0969 -80.1368 23.1809 -94.4994 145.9777 136.5944 18.9141 -100.6088 -97.0842 145.2355 25.7126 -34.1695 70.5262 -163.7573 80.6834 -174.6209 -48.9044 -154.1274 -49.4318 76.2847 -24.1169 -146.8066 93.5584 -137.4112 99.8991 -19.7359 96.9302 -25.7595 -145.3945 -55.2342 -173.2702 62.3043 56.1652 -61.8708 173.7037 -179.9509 62.0131 -62.4124 69.4396 -51.0511 -173.8512 -37.301 -157.7916 79.4083 -162.3677 77.1417 -45.6585 54.5374 172.4197 -63.5461 -53.4705 64.4117 -171.5541 -178.6926 -60.8104 63.2238 105.1715 -73.4141 -149.3945 32.02 -20.8874 160.527 -38.4052 -160.8675 78.9016 79.6805 -42.7818 -163.0127 -160.9633 76.5744 -43.6565 38.6572 161.2174 -78.682 160.7904 -76.6494 43.4512 -79.5459 43.0144 163.115 -175.3789 3.2227 -52.3321 126.2694 65.7703 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 136.1064 AuxInfo=1/0/N:10,7,8,6,9,4,2,3,5,11,1/CRV:10.3,11.1/rA:25O1CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7s8;s1s5s9;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.917292 0.000000 3.290656 1.556088 0.000000 3.520992 1.547841 2.434040 0.000000 2.437834 2.415509 1.535373 2.251306 0.000000 3.441822 2.403471 2.411488 1.534465 1.531736 0.000000 5.360100 1.529196 2.459588 2.599727 3.463004 3.139559 0.000000 4.669726 2.461340 1.528037 3.494342 2.586343 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13247 0.85919 0.97635 0.83181 1.10131 1.24546 1.05061 0.27232 0.34750 0.34066 1.17432 0.81405 0.72307 0.56903 0.87026 0.85252 0.90689 0.02600 0.00611 0.16743 1.17431 0.81405 0.72331 0.57474 0.86218 0.87832 0.89223 0.05161 0.05761 0.10420 1.17433 0.81407 0.72429 0.58238 0.85665 0.91894 0.84711 0.03184 0.23594 0.01615 1.17426 0.81399 0.72773 0.60565 0.88146 0.90748 0.86900 0.03341 0.19697 0.10897 1.17426 0.81415 0.72272 0.63086 0.93061 0.85340 0.89501 0.34740 0.07477 0.10947 1.17425 0.81417 0.72592 0.61898 0.86856 0.89344 0.92208 0.11754 0.13958 0.25546 1.17426 0.81417 0.72690 0.61584 0.85435 0.91327 0.91503 0.09077 0.20528 0.20741 1.17421 0.81412 0.72755 0.62494 0.89143 0.88363 0.92997 0.13218 0.12954 0.24850 1.17427 0.81421 0.72799 0.59402 0.90416 0.85467 0.91972 0.17410 0.06272 0.20582 1.17465 0.81367 0.79530 0.34994 0.83172 0.89811 0.73145 0.09620 0.07948 0.13434 0.52452 0.22604 0.52349 0.20610 0.52366 0.21968 0.51940 0.19059 0.51794 0.23616 0.51998 0.23832 0.51999 0.25548 0.52072 0.24732 0.52021 0.24418 0.51987 0.25551 0.51392 0.24181 0.51240 0.22540 0.52021 0.25353 0.51932 0.27122 -2.8929 1.8499 -0.8401 3.5350 -75.6778 -67.1929 -64.1677 6.7550 -3.3540 1.2064 -6.6650 1.8199 4.8451 6.7550 -3.3540 1.2064 -16.9375 -2.9930 4.7725 0.7044 18.3762 -10.7081 4.2528 -0.8141 -0.2138 3.7507 -1419.2822 -482.4867 -271.8265 42.2627 -27.1162 -4.7567 -2.4045 3.2269 0.0299 -314.3206 -261.1860 -124.5453 8.3031 -6.7607 -3.0047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,7,8,6,9,4,2,3,5,11,1/CRV:10.3,11.1/rA:25O1CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7s8;s1s5s9;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.035566 0.000000 3.379245 1.587703 0.000000 3.641542 1.561662 2.465095 0.000000 2.505357 2.478630 1.573444 2.300799 0.000000 3.559626 2.429856 2.430365 1.561905 1.558844 0.000000 5.504093 1.556021 2.505187 2.644481 3.551493 3.187629 0.000000 4.776893 2.511002 1.557489 3.542526 2.638435 3.179685 2.435681 0.000000 2.506912 2.523122 2.975043 1.555142 2.463095 2.402950 3.961418 4.414261 0.000000 5.826095 2.460644 2.455436 3.771839 3.772629 3.888085 1.551610 1.551420 4.897043 0.000000 1.253833 2.918791 2.467860 2.415122 1.536684 2.384788 4.360930 3.908184 1.548547 4.838625 0.000000 4.176052 1.106079 2.240627 2.206725 3.233813 3.381193 2.196455 3.270071 2.669139 3.023465 3.239296 0.000000 3.183753 2.247504 1.105176 3.224101 2.220480 3.383571 3.263189 2.194827 3.305696 3.014340 2.619627 2.401863 0.000000 4.598690 2.249520 3.458452 1.102083 3.350072 2.271515 2.876745 4.338869 2.244566 4.267723 3.412905 2.735394 4.235525 0.000000 2.769273 3.477193 2.262816 3.361742 1.099962 2.301493 4.367095 2.888417 3.442475 4.285472 2.223250 4.238886 2.728004 4.368422 0.000000 3.688345 3.442029 3.445415 2.239915 2.239531 1.104799 4.219029 4.213213 2.672797 4.974529 2.683581 4.300758 4.306875 2.685396 2.719354 0.000000 4.547786 2.710625 2.708585 2.242779 2.231747 1.103230 2.894390 2.881050 3.419731 3.461097 3.394217 3.793634 3.790875 2.691706 2.723937 1.793831 0.000000 5.852771 2.199406 3.044484 2.677607 3.686328 2.904826 1.108491 2.830931 4.190034 2.187861 4.636449 3.050687 3.999319 2.685216 4.431988 3.807946 2.329211 0.000000 6.255007 2.225476 3.428736 3.260381 4.531930 4.109736 1.104597 3.419694 4.499247 2.226124 5.136263 2.400762 4.005973 3.219570 5.410222 5.079481 3.872968 1.781744 0.000000 5.086622 3.435125 2.223511 4.518795 3.245448 4.096214 3.420682 1.104418 5.186864 2.228664 4.441984 4.014193 2.394561 5.382918 3.209225 5.068016 3.853924 3.893963 4.301778 0.000000 5.067107 3.044250 2.203359 3.675120 2.666336 2.892255 2.830184 1.107839 4.676389 2.188122 4.146177 4.000554 3.051716 4.388466 2.712534 3.798092 2.308252 2.785270 3.892385 1.782069 0.000000 2.840758 2.759405 3.377257 2.255238 3.265281 3.400404 4.227845 4.868341 1.105026 5.168080 2.203375 2.436310 3.424223 2.770816 4.246597 3.769543 4.340995 4.671027 4.554860 5.567389 5.334225 0.000000 2.883288 3.510738 3.979607 2.223362 3.172151 2.822418 4.831581 5.355925 1.107892 5.864488 2.179300 3.695124 4.360962 2.549037 4.014590 2.647470 3.861632 4.880088 5.336423 6.153422 5.467581 1.781886 0.000000 6.806774 3.442955 3.439000 4.600475 4.598660 4.547803 2.229943 2.227954 5.852944 1.105250 5.797679 4.057168 4.048025 4.963418 4.985757 5.575547 3.886622 2.472555 2.722216 2.723550 2.472075 6.192754 6.759280 0.000000 6.081157 2.854718 2.845991 4.359646 4.360354 4.702804 2.192493 2.191732 5.281977 1.107792 5.217988 3.026701 3.012398 4.883357 4.888450 5.807172 4.439607 3.089859 2.478709 2.480334 3.089565 5.337702 6.326288 1.785510 0.000000 2.2568709 0.8998681 0.7862403 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4358 LenP2D= 15840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.51D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.785224571159 -463.879635718402 -0.094411147243 -464.002158688979 -0.122522970577 -463.600766134663 0.401392554316 -464.002037713216 -0.401271578553 -464.047656299781 -0.045618586565 -464.047783723379 -0.000127423597 -464.047826733980 -0.000043010601 -464.047828750141 -0.000002016161 -464.048015752283 -0.000187002142 -464.048015986842 -0.000000234560 -464.048015964835 0.000000022007 -464.048015994748 -0.000000029914 -464.048015997770 -0.000000003021 -464.048015997836 -0.000000000066 -464.048015997821 0.000000000015 -464.048015998 16 4.624696948367e+02 -2.388737256437e+03 8.077531599299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13814612e+00 7.27791189e-01 -3.30516836e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040891261 -0.031337923 0.016799595 0.005243955 0.009923006 0.001832882 0.001729611 -0.004981136 0.004188987 -0.001853764 0.019870276 0.003248220 0.009676916 -0.002034489 -0.010218397 -0.006661330 0.003879187 -0.008381298 -0.005004273 0.009527042 0.005694348 -0.002891571 -0.012819122 -0.000201579 -0.017805602 0.001439583 -0.005866853 -0.012017753 -0.001123237 -0.002654736 -0.011520537 0.002806976 -0.003224885 0.001551210 0.002922506 0.005388912 0.002190452 -0.005237909 0.002321462 -0.003039736 0.006698547 -0.000565500 0.000748625 -0.008257529 0.000677713 0.003407648 0.000623107 -0.004542943 -0.005010067 0.000411580 -0.004079758 0.001015340 0.002374668 -0.006861641 -0.002993446 0.006293065 0.002382499 -0.000577434 -0.007208729 -0.000318286 0.001057453 0.000634585 -0.006852700 0.005317853 0.002741397 0.006537702 0.006592297 0.005491946 0.000284014 -0.007874790 -0.001048927 -0.001785317 -0.002172315 -0.001588470 0.006197558 0.040891261 0.008624646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.057998634182 -464.058258664693 -0.000260030512 -464.058259588282 -0.000000923588 -464.058259237062 0.000000351220 -464.058261542293 -0.000002305231 -464.058450608599 -0.000189066306 -464.058450855466 -0.000000246866 -464.058450850934 0.000000004532 -464.058450858912 -0.000000007978 -464.058450859994 -0.000000001082 -464.058450860185 -0.000000000192 -464.058450860182 0.000000000003 -464.058450860 12 4.616399096035e+02 -2.365807425439e+03 7.968124932836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.751930 -9.982719 -9.911149 -9.908741 -9.908306 -9.902727 -9.902573 -9.902553 -9.895039 -9.894829 -9.893588 -0.946461 -0.807428 -0.737655 -0.675386 -0.643413 -0.626429 -0.605855 -0.526327 -0.506593 -0.488780 -0.467815 -0.457051 -0.428299 -0.414424 -0.393065 -0.380428 -0.366800 -0.355134 -0.344721 -0.327037 -0.320304 -0.312322 -0.303930 -0.294864 -0.291544 -0.281353 -0.276455 -0.275165 -0.272146 -0.189802 -0.058636 0.070407 0.082091 0.088530 0.092916 0.107211 0.112838 0.120173 0.123314 0.129161 0.136027 0.141267 0.157518 0.158420 0.161595 0.175784 0.182842 0.189686 0.197848 0.200356 0.208759 0.218844 0.226866 0.232077 0.245040 0.259625 0.268317 0.279923 0.294346 0.305900 0.309636 0.317292 0.322038 0.355949 0.358432 0.389390 0.402645 0.406482 0.419126 0.422103 0.424421 0.430914 0.438550 0.451712 0.455996 0.470202 0.479390 0.486829 0.500203 0.508703 0.530398 0.537025 0.555803 0.571263 0.617071 0.636900 0.684177 0.719816 0.753830 0.787835 0.846874 0.878014 0.908647 0.925320 0.938442 0.958564 0.968585 1.010691 1.050316 1.064642 1.066815 1.076027 1.138936 1.147543 1.152814 1.172551 1.197538 1.201347 1.240461 1.299247 1.307238 1.354914 1.418513 1.434485 1.495189 1.717766 22.424061 22.527306 22.553551 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2.544830 2.847166 3.068707 2.870389 2.942531 3.063957 3.046885 3.111656 2.831891 3.009379 3.082725 2.869889 2.686635 2.791712 2.771187 2.800789 2.795405 2.749704 2.788022 2.793989 2.775519 2.919663 3.003276 2.823041 2.969603 5.071048 57.419248 57.417072 57.414930 57.417644 57.403929 57.402185 57.380803 57.373829 57.376106 57.384706 105.842947 4.616399096035D+02 PT600.400S 2017-06-29T07:17:32.000+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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.157677 -0.109692 -0.132550 -0.201697 -0.318931 -0.552650 -0.529967 -0.517274 -0.556057 -0.431685 0.095147 0.249432 0.270408 0.256659 0.290013 0.245903 0.241698 0.224529 0.231959 0.235614 0.224618 0.244278 0.262199 0.226256 0.209466 0.00000 -9.90273 -9.90257 -9.90255 -9.89504 -9.89483 -9.89359 -0.94646 -0.80743 -0.73766 -0.67539 -0.64341 -0.62643 -0.60585 -0.52633 -0.50659 -0.48878 -0.46782 -0.45705 -0.42830 -0.41442 -0.39306 -0.38043 -0.36680 -0.35513 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13254 0.85913 0.97959 0.84921 1.08086 1.23362 1.05361 0.28213 0.36088 0.35244 1.17438 0.81408 0.72232 0.58609 0.85858 0.84068 0.90004 0.02068 0.02081 0.15484 1.17440 0.81407 0.72247 0.59956 0.84420 0.86628 0.88031 0.05777 0.06749 0.11403 1.17438 0.81410 0.72445 0.59627 0.84996 0.91071 0.83940 0.03937 0.22121 0.02590 1.17434 0.81401 0.72589 0.62575 0.86415 0.90133 0.85582 0.03877 0.19457 0.10633 1.17432 0.81418 0.72234 0.64613 0.92511 0.83847 0.88589 0.31637 0.08567 0.11470 1.17432 0.81420 0.72426 0.64137 0.85695 0.88162 0.91417 0.12014 0.14301 0.23946 1.17432 0.81420 0.72556 0.63471 0.84003 0.90404 0.90606 0.09023 0.20514 0.19558 1.17427 0.81413 0.72486 0.64986 0.88436 0.86941 0.92167 0.13119 0.13898 0.23446 1.17433 0.81424 0.72646 0.61701 0.89246 0.84088 0.91254 0.17043 0.07036 0.19940 1.17474 0.81373 0.79485 0.36612 0.81499 0.88330 0.72092 0.09028 0.08254 0.14028 0.52004 0.24563 0.51950 0.22319 0.51802 0.23428 0.51429 0.21062 0.51411 0.24696 0.51553 0.25432 0.51485 0.27301 0.51607 0.25811 0.51561 0.25406 0.51508 0.27120 0.50876 0.25142 0.50647 0.24237 0.51492 0.26645 0.51449 0.28115 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.184015 -0.092511 -0.140579 -0.195740 -0.300973 -0.523200 -0.509499 -0.489890 -0.543193 -0.418111 0.118252 0.234324 0.257312 0.247705 0.275084 0.238932 0.230143 0.212140 0.225814 0.230330 0.213713 0.239818 0.251159 0.218622 0.204362 0.00000 -1.19538252e+00 7.46865581e-01 -3.50008826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0384 1.8983 -0.8896 3.6914 -76.4383 -66.9702 -64.7035 6.9990 -3.3546 1.3322 -7.0676 2.4005 4.6671 6.9990 -3.3546 1.3322 -22.4878 -2.2233 3.9848 -0.3987 19.7495 -11.0477 3.5871 -0.3134 -0.3868 4.0926 -1479.1261 -495.4645 -279.1120 53.8370 -31.8876 1.8350 -1.7009 0.6603 -0.4102 -326.9614 -272.3235 -128.8343 10.3734 -7.8858 -0.6905 0 -464.0584509 6.867E-9 2.138E-4 -5.2545967,1.7846854,3.4699113,5.2035562,-2.4940782,0.9904598 C01 [X(C10H14O1)] -1.1953825 0.7468656 -0.3500088 @ -0.000299638 0.000375588 -0.000332197 0.000079237 -0.000277479 0.000114361 -0.000274138 0.000168911 0.000094445 -0.000141695 0.000132697 -0.000183015 0.000557002 -0.000110062 -0.000134544 -0.000374229 -0.000258566 -0.000100022 0.000165135 0.000133023 -0.000148324 0.000086519 0.000079161 -0.000104533 0.000892126 0.000123879 0.000279542 0.000020406 -0.000061276 0.000110196 -0.000156179 -0.000385696 0.000792584 -0.000121336 -0.000029576 -0.000004694 0.000050074 0.000073807 -0.000073807 -0.000078758 -0.000043761 -0.000059176 -0.000025646 0.000217344 -0.000116041 0.000000090 -0.000063079 0.000064680 0.000127777 0.000136622 -0.000132713 -0.000097238 0.000007666 0.000199568 0.000021262 0.000022464 -0.000031797 -0.000020717 0.000037467 -0.000019114 -0.000011918 -0.000094832 0.000129423 -0.000192872 -0.000199099 -0.000106396 -0.000262529 -0.000056953 -0.000183925 0.000044601 0.000018264 0.000040373 0.000012663 0.000053485 -0.000094876 136.1064 AuxInfo=1/0/N:10,7,8,6,9,4,2,3,5,11,1/CRV:10.3,11.1/rA:25O1CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7s8;s1s5s9;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000096509 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,7,8,6,9,4,2,3,5,11,1/CRV:10.3,11.1/rA:25O1CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7s8;s1s5s9;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22418.inp" -scrdir="/scratch/" chk=000096509-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096509 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000868 0.000213 0.009523 0.002905 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.519201e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.2966055055 138 320 138 41 41 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 25 25 25 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 0 136.1064 AuxInfo=1/0/N:10,7,8,6,9,4,2,3,5,11,1/CRV:10.3,11.1/rA:25O1CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7s8;s1s5s9;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.035565 0.000000 3.379245 1.587704 0.000000 3.641541 1.561662 2.465094 0.000000 2.505356 2.478630 1.573444 2.300799 0.000000 3.559625 2.429856 2.430365 1.561905 1.558844 0.000000 5.504092 1.556021 2.505186 2.644481 3.551493 3.187629 0.000000 4.776893 2.511002 1.557488 3.542526 2.638435 3.179685 2.435681 0.000000 2.506913 2.523121 2.975043 1.555141 2.463095 2.402950 3.961418 4.414261 0.000000 5.826094 2.460644 2.455436 3.771839 3.772629 3.888085 1.551610 1.551420 4.897043 0.000000 1.253832 2.918792 2.467860 2.415122 1.536685 2.384788 4.360930 3.908185 1.548548 4.838625 0.000000 4.176051 1.106079 2.240627 2.206725 3.233813 3.381192 2.196455 3.270072 2.669138 3.023465 3.239296 0.000000 3.183753 2.247504 1.105176 3.224101 2.220480 3.383571 3.263188 2.194827 3.305697 3.014339 2.619627 2.401863 0.000000 4.598689 2.249519 3.458451 1.102083 3.350071 2.271515 2.876745 4.338869 2.244566 4.267722 3.412905 2.735393 4.235525 0.000000 2.769273 3.477194 2.262816 3.361741 1.099962 2.301492 4.367095 2.888417 3.442475 4.285472 2.223250 4.238886 2.728005 4.368421 0.000000 3.688345 3.442028 3.445415 2.239914 2.239531 1.104799 4.219028 4.213213 2.672797 4.974528 2.683582 4.300757 4.306875 2.685396 2.719354 0.000000 4.547786 2.710625 2.708584 2.242779 2.231747 1.103230 2.894390 2.881049 3.419731 3.461097 3.394218 3.793634 3.790875 2.691706 2.723936 1.793830 0.000000 5.852771 2.199406 3.044484 2.677607 3.686329 2.904826 1.108492 2.830931 4.190034 2.187861 4.636450 3.050687 3.999319 2.685215 4.431988 3.807945 2.329212 0.000000 6.255007 2.225476 3.428736 3.260381 4.531930 4.109737 1.104597 3.419694 4.499247 2.226124 5.136263 2.400762 4.005972 3.219570 5.410222 5.079480 3.872968 1.781745 0.000000 5.086621 3.435125 2.223511 4.518795 3.245447 4.096213 3.420681 1.104417 5.186863 2.228663 4.441984 4.014193 2.394561 5.382917 3.209224 5.068015 3.853923 3.893962 4.301777 0.000000 5.067107 3.044250 2.203358 3.675119 2.666336 2.892256 2.830183 1.107838 4.676389 2.188121 4.146178 4.000553 3.051716 4.388465 2.712534 3.798091 2.308252 2.785270 3.892385 1.782068 0.000000 2.840757 2.759404 3.377257 2.255238 3.265281 3.400403 4.227845 4.868341 1.105026 5.168079 2.203375 2.436309 3.424222 2.770816 4.246596 3.769543 4.340995 4.671027 4.554859 5.567389 5.334225 0.000000 2.883288 3.510737 3.979607 2.223361 3.172150 2.822417 4.831580 5.355925 1.107891 5.864488 2.179300 3.695123 4.360962 2.549037 4.014589 2.647470 3.861631 4.880088 5.336423 6.153421 5.467580 1.781886 0.000000 6.806773 3.442955 3.439000 4.600475 4.598660 4.547804 2.229942 2.227954 5.852944 1.105251 5.797680 4.057168 4.048025 4.963417 4.985757 5.575546 3.886622 2.472556 2.722217 2.723550 2.472075 6.192754 6.759279 0.000000 6.081157 2.854719 2.845992 4.359647 4.360354 4.702804 2.192493 2.191733 5.281978 1.107792 5.217989 3.026702 3.012398 4.883357 4.888451 5.807172 4.439608 3.089860 2.478710 2.480334 3.089565 5.337702 6.326288 1.785510 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:10,7,8,6,9,4,2,3,5,11,1/CRV:10.3,11.1/rA:25O1CCCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7s8;s1s5s9;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2568709 0.8998682 0.7862404 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= 4465 NPrTT= 22428 LenC2= 4358 LenP2D= 15840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.51D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.814239992832 -463.899727773310 -0.085487780477 -463.993956052537 -0.094228279227 -463.366431641694 0.627524410843 -463.983952673591 -0.617521031897 -464.058164280819 -0.074211607228 -464.058210509025 -0.000046228206 -464.058280592202 -0.000070083176 -464.058283997548 -0.000003405346 -464.058452831712 -0.000168834164 -464.058453052338 -0.000000220625 -464.058452965149 0.000000087188 -464.058453077817 -0.000000112668 -464.058453080858 -0.000000003040 -464.058453080951 -0.000000000094 -464.058453080949 0.000000000002 -464.058453081 16 4.616398945145e+02 -2.365807482865e+03 7.968125297636e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348498. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 1.13D+02 3.70D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 2.54D+01 9.31D-01. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 4.34D-02 1.90D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 1.89D-05 4.57D-04. 37 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 9.05D-10 3.27D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 7.57D-14 3.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.274 0.569 96.014 1.782 -0.268 84.830 178.793 10.890 163.868 9.060 3.862 149.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.700S 2017-06-29T07:21:54.000+02:00 -18.75193 -9.98272 -9.91115 -9.90874 -9.90831 -9.90273 -9.90257 -9.90255 -9.89504 -9.89483 -9.89359 -0.94646 -0.80743 -0.73765 -0.67539 -0.64341 -0.62643 -0.60585 -0.52633 -0.50659 -0.48878 -0.46782 -0.45705 -0.42830 -0.41442 -0.39306 -0.38043 -0.36680 -0.35513 -0.34472 -0.32704 -0.32030 -0.31232 -0.30393 -0.29486 -0.29154 -0.28135 -0.27645 -0.27517 -0.27215 -0.18980 -0.05863 0.07041 0.08209 0.08853 0.09292 0.10721 0.11284 0.12017 0.12331 0.12916 0.13603 0.14127 0.15752 0.15842 0.16159 0.17578 0.18284 0.18969 0.19785 0.20036 0.20876 0.21884 0.22687 0.23208 0.24504 0.25962 0.26832 0.27992 0.29435 0.30590 0.30963 0.31729 0.32204 0.35595 0.35843 0.38939 0.40264 0.40648 0.41913 0.42210 0.42442 0.43091 0.43855 0.45171 0.45600 0.47020 0.47939 0.48683 0.50020 0.50870 0.53040 0.53702 0.55580 0.57126 0.61707 0.63690 0.68418 0.71982 0.75383 0.78783 0.84688 0.87801 0.90865 0.92532 0.93844 0.95856 0.96859 1.01069 1.05032 1.06464 1.06681 1.07603 1.13894 1.14754 1.15281 1.17255 1.19754 1.20135 1.24046 1.29925 1.30724 1.35491 1.41851 1.43449 1.49519 1.71777 22.42406 22.52731 22.55355 22.60247 22.63690 22.63847 22.66577 22.67259 22.68288 22.69259 41.55474 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.184016 -0.092508 -0.140582 -0.195724 -0.301014 -0.523192 -0.509507 -0.489901 -0.543217 -0.418101 0.118273 0.234324 0.257313 0.247703 0.275091 0.238932 0.230145 0.212142 0.225816 0.230333 0.213719 0.239827 0.251162 0.218620 0.204361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.184016 0.141816 0.116731 0.051979 -0.025923 -0.054115 -0.071548 -0.045849 -0.052228 0.004880 0.118273 0.00000 1.19351561e+00 7.50342016e-01 3.48917766e-01 1.15274388e+02 5.68817891e-01 9.60137018e+01 1.78218517e+00 -2.67673579e-01 8.48298847e+01 -10.6425 -0.0008 -0.0008 -0.0006 16.4832 31.6370 100.6492 147.8112 184.1746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 100.4882 147.7589 184.1525 278.7228 304.4675 361.3082 414.5304 482.8702 509.3047 531.1772 578.1940 637.0542 682.9409 748.0855 781.8273 797.0491 845.7411 850.3289 892.4089 906.0411 909.9013 919.6173 944.3509 950.2565 984.1016 1007.5882 1014.1977 1035.8544 1051.4199 1052.9608 1094.3795 1121.8433 1134.0990 1154.8734 1161.3615 1166.6948 1184.5348 1212.8414 1219.9819 1240.4593 1268.8647 1272.2979 1280.3200 1281.6320 1287.8967 1305.1193 1309.8241 1318.5104 1329.5105 1428.3137 1470.0127 1471.5892 1478.0571 1496.2265 1665.7971 2980.9858 2986.7649 2989.0546 2994.1083 3001.0560 3017.4014 3022.6699 3052.1569 3056.0209 3059.7270 3064.7717 3069.1492 3083.6151 3095.0791 4.6058 3.0840 2.3578 2.9514 2.0063 2.5899 4.1609 2.4382 3.5927 2.3258 2.3589 2.9691 2.8327 3.8627 3.0875 3.3102 2.3311 1.9657 1.5450 2.5925 2.5783 2.2446 1.9810 2.0986 1.9054 1.6493 1.4921 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