Gaussian 09 GINC-KIMIK2027 CBGUSER 000178367 EM64L-G09RevD.01 13-Sep-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 220.1366999999999 0 1 AuxInfo=1/0/N:17,9,10,15,14,11,12,16,13,7,8,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s8;s12;s11s13;s2;s4s13;s16;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15176.inp" -scrdir="/scratch/" chk=000178367.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 000178367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 17 6 8 5 15 6 26 16 6 7 9 10 8 11 12 18 19 20 21 22 23 14 24 13 25 14 16 27 28 29 30 17 31 32 33 1.4581 1.3712 1.4186 1.4221 1.4287 0.9719 1.2409 1.5612 1.4908 1.5306 1.5363 1.387 1.385 1.3817 1.0966 1.097 1.0948 1.0922 1.0952 1.0975 1.3974 1.0848 1.3957 1.0837 1.4042 1.4544 1.0873 1.0949 1.0912 1.0944 1.519 1.0931 1.0931 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 6 2 2 2 6 6 7 1 1 1 3 3 5 5 5 8 1 1 7 5 5 5 18 18 19 6 6 6 21 21 22 7 7 14 8 8 13 12 12 14 11 11 13 2 2 2 28 28 29 4 4 13 16 16 16 31 31 32 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 8 15 26 6 7 9 7 9 9 3 5 10 5 10 10 8 11 11 7 12 12 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 13 25 25 14 16 16 13 27 27 28 29 30 29 30 30 13 17 17 31 32 33 32 33 33 104.7378 111.6373 108.3564 112.3013 110.8924 109.0114 99.086 114.7322 110.5084 109.6022 107.4629 107.4936 109.7261 108.3705 114.1045 109.3385 130.0519 120.5639 113.6125 124.2851 122.0996 111.5208 110.7842 113.2852 107.456 106.9786 106.4932 113.5236 111.7842 109.5658 109.2949 106.0253 106.2373 118.3554 121.1811 120.4615 117.7969 119.0327 123.1692 120.5629 119.7856 119.6514 120.6159 118.3914 120.9913 109.425 115.5588 107.4977 109.3039 106.7892 107.8941 122.0486 117.7939 120.1575 110.3061 110.301 109.2032 111.2008 107.8776 107.8678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 15 15 15 5 5 5 26 26 26 2 2 2 7 7 7 9 9 9 2 2 6 6 9 9 2 2 2 6 6 6 7 7 7 1 1 1 3 3 3 5 5 5 5 5 11 11 5 5 8 8 1 1 7 7 7 7 24 24 8 8 25 25 12 12 16 16 12 12 14 14 4 4 4 13 13 13 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 6 6 6 8 8 5 5 5 15 15 15 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 3 5 10 7 12 6 7 9 28 29 30 1 5 10 1 3 10 1 3 10 1 3 10 8 11 8 11 8 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 14 24 14 24 13 25 13 25 13 27 13 27 14 16 14 16 11 27 11 27 4 17 4 17 31 32 33 31 32 33 -142.0905 -22.9054 100.3277 13.3019 -167.2964 70.1705 -179.998 -58.1172 88.6716 -35.191 -155.7136 -83.6156 158.6027 33.4166 140.2583 -100.636 21.1817 23.1332 142.2389 -95.9434 -94.5313 24.5744 146.3921 -133.5451 48.9523 -15.3557 167.1417 105.4537 -72.0489 -172.8843 -53.2433 66.3561 60.2018 179.8428 -60.5578 -50.7713 68.8697 -171.5309 167.9192 -67.8822 49.609 49.5397 173.7383 -68.7705 -73.0216 51.1769 168.6681 2.2441 -177.1723 -179.9758 0.6078 177.3239 -2.1623 0.0608 -179.4254 179.8063 0.204 -0.8409 179.5568 -0.4592 179.9707 179.0308 -0.5393 0.4273 -179.6592 -179.9881 -0.0746 0.2146 179.7733 -179.6991 -0.1403 -179.9582 0.0845 -0.0439 179.9988 -118.3843 118.384 0.0073 61.5748 -61.657 179.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8252 LenP2D= 27445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.08D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00323 0.00502 0.00556 0.00658 0.00888 0.01367 0.01615 0.01822 0.01883 0.01892 0.02073 0.02086 0.02209 0.02221 0.02241 0.02248 0.03453 0.04768 0.05518 0.05534 0.05645 0.05767 0.05782 0.06224 0.06604 0.07100 0.07339 0.09250 0.10039 0.10718 0.12111 0.12412 0.14891 0.15710 0.15873 0.15986 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16064 0.16158 0.16225 0.16371 0.16390 0.16424 0.18957 0.22498 0.23215 0.23521 0.24501 0.24617 0.25006 0.25098 0.26021 0.28008 0.28822 0.29675 0.30638 0.31241 0.33774 0.33994 0.34076 0.34080 0.34232 0.34262 0.34303 0.34322 0.34482 0.34524 0.34602 0.34800 0.35123 0.35339 0.35466 0.35730 0.37742 0.40038 0.40884 0.41738 0.42921 0.44801 0.45499 0.46774 0.47605 0.48047 0.50783 0.52969 0.86839 RFO step: Lambda=-7.45042929D-07. 1 2 3 0.00153011 0.00000343 0.00000000 0.00000254 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.90976 2.65876 2.77825 2.77947 2.69948 1.87270 2.39349 3.00418 2.87809 2.91993 2.89292 2.66833 2.65326 2.64910 2.08319 2.08668 2.08101 2.08297 2.08164 2.08925 2.66997 2.06809 2.69238 2.06564 2.69174 2.84459 2.06798 2.09103 2.09352 2.08161 2.88446 2.09011 2.08971 2.07946 1.85014 2.02230 1.91290 1.95612 1.88197 1.96844 1.76559 1.95740 1.92205 1.88282 1.82252 1.84718 1.91602 1.97440 2.00890 1.91004 2.27320 2.09796 1.97099 2.17639 2.13579 1.91732 1.90420 1.95172 1.89846 1.87247 1.91887 1.93557 1.93025 1.90833 1.88649 1.90644 1.89614 2.07083 2.09782 2.11444 2.05174 2.10063 2.13081 2.09957 2.12077 2.06281 2.11032 2.11855 2.05432 1.94782 1.95971 1.83132 1.90283 1.90646 1.91413 2.10777 2.10044 2.07497 1.93780 1.93890 1.90197 1.87531 1.90364 1.90567 -2.42608 -0.38840 1.73894 0.20398 -2.93226 1.39510 -2.95985 -0.83387 1.24939 -0.89320 -2.97120 -1.15715 -3.13307 0.87988 2.41509 -1.85354 0.39799 0.41437 2.42893 -1.60272 -1.63327 0.38130 2.63283 -2.36713 0.84351 -0.31170 2.89894 1.76158 -1.31096 -3.05342 -0.97377 1.15272 1.00147 3.08112 -1.07557 -0.95023 1.12942 -3.02727 3.04756 -1.14293 0.94427 0.98961 3.08231 -1.11367 -1.23273 0.85997 2.94717 0.07978 -3.06702 -3.12278 0.01360 3.05955 -0.09667 -0.00670 3.12027 3.13067 -0.00669 -0.00509 3.14074 -0.00812 3.13385 -3.13495 0.00703 -0.00983 3.14030 3.12745 -0.00561 0.01664 -3.12532 -3.13321 0.00802 3.12545 -0.01719 -0.00779 3.13276 -2.08458 2.11280 0.01251 1.05806 -1.02776 -3.12805 -0.00025 0.00011 0.00000 -0.00016 0.00001 0.00011 0.00009 0.00022 -0.00006 0.00005 -0.00004 0.00008 -0.00002 -0.00009 -0.00002 0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00006 0.00000 -0.00001 0.00007 0.00001 0.00003 0.00008 -0.00003 -0.00007 0.00002 0.00002 -0.00002 0.00002 -0.00007 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00001 -0.00004 0.00002 -0.00003 -0.00001 -0.00008 0.00002 0.00005 0.00006 -0.00004 -0.00006 0.00001 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00005 0.00005 -0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00006 -0.00006 0.00004 0.00002 -0.00006 -0.00005 0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00007 0.00006 0.00004 -0.00004 -0.00002 -0.00001 -0.00003 -0.00004 -0.00006 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00072 0.00000 -0.00022 -0.00041 0.00022 0.00006 0.00007 0.00022 0.00017 -0.00006 0.00017 0.00006 -0.00003 0.00000 -0.00001 0.00004 0.00006 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00004 0.00002 0.00001 0.00000 0.00001 0.00011 0.00007 0.00003 0.00008 0.00000 -0.00001 0.00004 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0.00002 0.00005 -0.00010 -0.00005 -0.00005 0.00000 0.00005 0.00003 0.00001 -0.00002 -0.00008 -0.00039 -0.00004 -0.00035 0.00034 0.00081 0.00048 0.00065 0.00111 0.00078 2.90832 2.65893 2.77815 2.77854 2.69974 1.87292 2.39365 3.00490 2.87811 2.92005 2.89298 2.66855 2.65321 2.64895 2.08313 2.08674 2.08091 2.08301 2.08163 2.08922 2.67000 2.06812 2.69254 2.06565 2.69171 2.84470 2.06803 2.09119 2.09385 2.08155 2.88439 2.09017 2.08974 2.07942 1.85050 2.02244 1.91282 1.95595 1.88172 1.96855 1.76555 1.95756 1.92222 1.88307 1.82256 1.84729 1.91580 1.97437 2.00883 1.90977 2.27347 2.09794 1.97095 2.17633 2.13589 1.91724 1.90406 1.95122 1.89847 1.87273 1.91934 1.93537 1.92987 1.90836 1.88636 1.90696 1.89631 2.07080 2.09789 2.11440 2.05159 2.10087 2.13072 2.09968 2.12076 2.06271 2.11032 2.11884 2.05403 1.94845 1.95992 1.83112 1.90222 1.90651 1.91406 2.10771 2.10053 2.07495 1.93762 1.93888 1.90193 1.87505 1.90385 1.90597 -2.42568 -0.38812 1.73920 0.20357 -2.93240 1.39870 -2.95653 -0.83043 1.24627 -0.89614 -2.97406 -1.16336 -3.13934 0.87394 2.41470 -1.85372 0.39750 0.41437 2.42914 -1.60283 -1.63351 0.38125 2.63247 -2.36698 0.84392 -0.31186 2.89904 1.76166 -1.31064 -3.05244 -0.97291 1.15376 1.00246 3.08199 -1.07453 -0.94937 1.13015 -3.02637 3.04763 -1.14340 0.94381 0.98934 3.08150 -1.11449 -1.23258 0.85958 2.94678 0.08029 -3.06677 -3.12248 0.01364 3.05918 -0.09702 -0.00678 3.12021 3.13043 -0.00697 -0.00503 3.14075 -0.00808 3.13392 -3.13492 0.00708 -0.00993 3.14025 3.12740 -0.00561 0.01669 -3.12530 -3.13321 0.00800 3.12536 -0.01759 -0.00782 3.13241 -2.08423 2.11360 0.01298 1.05871 -1.02664 -3.12726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000042 0.006556 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.485311e-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 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 17 6 8 5 15 6 26 16 6 7 9 10 8 11 12 18 19 20 21 22 23 14 24 13 25 14 16 27 28 29 30 17 31 32 33 1.5398 1.407 1.4702 1.4708 1.4285 0.991 1.2666 1.5897 1.523 1.5452 1.5309 1.412 1.404 1.4018 1.1024 1.1042 1.1012 1.1023 1.1016 1.1056 1.4129 1.0944 1.4247 1.0931 1.4244 1.5053 1.0943 1.1065 1.1078 1.1015 1.5264 1.106 1.1058 1.1004 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 6 5 6 2 2 2 6 6 7 1 1 1 3 3 5 5 5 8 1 1 7 5 5 5 18 18 19 6 6 6 21 21 22 7 7 14 8 8 13 12 12 14 11 11 13 2 2 2 28 28 29 4 4 13 16 16 16 31 31 32 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 8 15 26 6 7 9 7 9 9 3 5 10 5 10 10 8 11 11 7 12 12 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 13 25 25 14 16 16 13 27 27 28 29 30 29 30 30 13 17 17 31 32 33 32 33 33 106.0051 115.8691 109.6009 112.0773 107.8292 112.7832 101.1611 112.1509 110.1252 107.8779 104.4228 105.8357 109.78 113.125 115.1016 109.4374 130.2446 120.2042 112.9292 124.6982 122.3718 109.8543 109.1028 111.8253 108.774 107.2846 109.943 110.8999 110.5952 109.3395 108.0879 109.2309 108.6406 118.6501 120.1961 121.1484 117.5563 120.357 122.0863 120.2968 121.511 118.1905 120.9125 121.3839 117.7036 111.6017 112.2829 104.927 109.0243 109.2321 109.6713 120.7665 120.3463 118.8873 111.0275 111.0906 108.9746 107.4476 109.0704 109.187 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 8 8 8 6 6 15 15 15 5 5 5 26 26 26 2 2 2 7 7 7 9 9 9 2 2 6 6 9 9 2 2 2 6 6 6 7 7 7 1 1 1 3 3 3 5 5 5 5 5 11 11 5 5 8 8 1 1 7 7 7 7 24 24 8 8 25 25 12 12 16 16 12 12 14 14 4 4 4 13 13 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 6 6 6 8 8 5 5 5 15 15 15 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 3 5 10 7 12 6 7 9 28 29 30 1 5 10 1 3 10 1 3 10 1 3 10 8 11 8 11 8 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 14 24 14 24 13 25 13 25 13 27 13 27 14 16 14 16 11 27 11 27 4 17 4 17 31 32 33 31 32 -139.0042 -22.2536 99.6342 11.6875 -168.0059 79.9334 -169.5871 -47.777 71.585 -51.1765 -170.2373 -66.3001 -179.5115 50.4133 138.3742 -106.1999 22.8034 23.7415 139.1674 -91.8293 -93.5792 21.8467 150.85 -135.6266 48.3294 -17.859 166.097 100.9314 -75.1126 -174.9482 -55.7931 66.046 57.3801 176.5352 -61.6257 -54.4441 64.711 -173.45 174.6123 -65.485 54.1029 56.7006 176.6033 -63.8088 -70.63 49.2726 168.8605 4.5713 -175.7273 -178.922 0.7794 175.2991 -5.5387 -0.3837 178.7784 179.374 -0.3832 -0.2916 179.9513 -0.4653 179.5563 -179.6192 0.4025 -0.5632 179.9257 179.1895 -0.3216 0.9532 -179.0677 -179.5198 0.4593 179.0748 -0.985 -0.4462 179.494 -119.4374 121.0544 0.7166 60.6221 -58.8861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,9,10,15,14,11,12,16,13,7,8,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s8;s12;s11s13;s2;s4s13;s16;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591840 0.000000 2.359066 3.293680 0.000000 6.000828 7.122757 8.119556 0.000000 2.435053 1.418606 2.446273 6.477225 0.000000 1.458100 2.475986 1.428749 6.927336 1.561162 0.000000 2.308080 2.396501 3.507011 4.987456 1.490779 2.322650 0.000000 1.371156 3.448314 3.407814 4.736982 2.348511 2.241282 1.386966 0.000000 3.337272 2.402012 2.746500 7.116600 1.530560 2.603695 2.482704 3.308970 0.000000 2.415145 2.773589 2.405204 7.487163 2.599305 1.536279 3.230600 3.122346 3.892186 0.000000 3.601255 3.061846 4.851126 4.209141 2.607248 3.687282 1.384970 2.407359 3.279955 4.432317 0.000000 2.433854 4.677806 4.691440 3.605105 3.670866 3.575644 2.422711 1.381715 4.519597 4.267484 2.825570 0.000000 3.670613 5.045063 5.764359 2.360215 4.240822 4.574638 2.770324 2.378210 4.998427 5.230165 2.433735 1.395734 0.000000 4.119915 4.385492 5.829894 2.812635 3.829562 4.618280 2.389382 2.754140 4.492803 5.297086 1.397382 2.431665 1.404198 0.000000 4.377439 1.422142 3.242559 8.524017 2.350049 2.994444 3.673329 4.580467 2.789640 3.131212 4.431008 5.899983 6.397972 5.778297 0.000000 4.897133 6.475152 7.103081 1.240921 5.693357 5.940988 4.224657 3.715469 6.403469 6.516486 3.758090 2.465807 1.454415 2.471401 7.840776 0.000000 5.191626 7.444714 7.513028 2.367502 6.539601 6.453126 5.167003 4.294347 7.277784 6.963736 5.011011 2.912648 2.577282 3.860133 8.743192 1.518985 0.000000 3.174183 3.360216 2.891533 6.846680 2.185561 2.881155 2.686331 3.162748 1.096636 4.362061 3.490682 4.215924 4.764426 4.464458 3.828550 6.081471 6.836816 0.000000 4.228831 2.622628 3.820864 7.075500 2.176633 3.548451 2.816569 3.909455 1.097035 4.707724 3.146519 4.981443 5.170976 4.397007 3.076788 6.535275 7.581299 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3.188403 3.923980 0.000000 3.661404 3.067367 4.922786 4.243863 2.655927 3.784426 1.404042 2.441291 3.350588 4.488488 0.000000 2.488013 4.757261 4.773302 3.701477 3.739221 3.710880 2.465481 1.401845 4.537885 4.360051 2.869133 0.000000 3.747787 5.112185 5.861678 2.412612 4.318913 4.722857 2.817863 2.417237 5.040362 5.337647 2.468396 1.424748 0.000000 4.192046 4.415037 5.915820 2.831046 3.893412 4.743513 2.422776 2.791909 4.552379 5.379658 1.412888 2.471123 1.424408 0.000000 4.664188 1.470833 3.590005 8.630018 2.492343 3.252891 3.778293 4.794452 2.931322 3.452284 4.444196 6.112674 6.543795 5.829185 0.000000 5.040801 6.587636 7.263697 1.266579 5.823422 6.153996 4.322200 3.815904 6.487479 6.691652 3.825363 2.556888 1.505291 2.514091 8.030500 0.000000 5.337846 7.576723 7.681552 2.426436 6.672396 6.675861 5.264366 4.391322 7.344717 7.158765 5.078543 2.989897 2.610693 3.901080 8.994415 1.526392 0.000000 3.075938 3.450630 2.762341 6.931809 2.181688 2.818207 2.714177 3.112855 1.102378 4.314291 3.593446 4.186437 4.793221 4.546563 3.984447 6.154448 6.867528 0.000000 4.189640 2.732340 3.800720 7.039813 2.173382 3.550141 2.786847 3.855268 1.104226 4.754853 3.147569 4.925234 5.125253 4.373679 3.151218 6.519090 7.547174 1.793900 0.000000 3.894132 2.850830 2.507186 8.276676 2.205767 2.881873 3.483995 4.187711 1.101221 4.086406 4.387025 5.481917 6.091560 5.629836 2.708382 7.548103 8.345712 1.774628 1.805967 0.000000 3.433305 2.759344 2.734340 8.532281 2.983562 2.182305 3.941974 4.135632 4.134666 1.102258 5.074870 5.372359 6.256472 6.121039 2.909329 7.649027 8.203100 4.720857 4.912709 4.058994 0.000000 2.731075 2.794703 3.411898 6.974337 2.814438 2.177928 3.026134 3.017637 4.306354 1.101557 4.017950 4.009621 4.804105 4.796106 3.707875 6.101741 6.651786 4.742210 4.961914 4.672480 1.783917 0.000000 2.615297 3.942149 2.765188 8.052092 3.566488 2.164917 4.064262 3.621358 4.739947 1.105582 5.321056 4.620238 5.763551 6.045830 4.476963 7.005131 7.243738 4.947967 5.659627 4.852275 1.800018 1.792839 0.000000 4.520814 2.935099 5.388222 4.906542 2.948144 4.333769 2.171333 3.434142 3.459397 4.977999 1.094389 3.963414 3.465244 2.189419 4.154130 4.702858 6.051107 3.935843 2.961222 4.406510 5.361340 4.513732 5.929288 0.000000 2.763461 5.642222 5.130090 4.072808 4.561529 4.207066 3.450696 2.169990 5.324093 4.762528 3.961964 1.093088 2.208912 3.473916 6.940710 2.814914 2.644313 4.846651 5.826420 6.188435 5.839993 4.494266 4.772293 5.056138 0.000000 2.628383 4.216113 0.990988 8.737228 3.344770 1.993107 4.281430 3.924061 3.684271 2.599693 5.678079 5.108927 6.330539 6.559537 4.377247 7.658022 7.901621 3.620254 4.781549 3.457213 2.904153 3.629470 2.480744 6.229744 5.274319 0.000000 5.286288 5.178771 6.959235 2.459075 4.827980 5.790694 3.427418 3.885551 5.392593 6.376472 2.191848 3.445014 2.162367 1.094329 6.552666 2.668387 4.187503 5.427138 5.038375 6.469238 7.063506 5.724669 7.073249 2.548871 4.359722 7.632159 0.000000 5.217449 2.141514 4.010989 8.907923 2.880500 3.885831 4.146355 5.265233 2.740074 4.388765 4.666398 6.561699 6.898690 6.078476 1.106523 8.376591 9.406782 3.821656 2.694837 2.382981 3.921173 4.685595 5.393361 4.231758 7.434439 4.886489 6.729200 0.000000 4.485617 2.150900 2.962608 9.189084 2.741058 2.958880 4.183901 4.938878 3.137845 3.070871 5.106572 6.319170 6.966327 6.445025 1.107842 8.464912 9.279852 4.053786 3.665371 2.648086 2.364026 3.624193 3.945250 4.999663 7.018576 3.619989 7.272985 1.803022 0.000000 5.465606 2.052174 4.535469 9.069832 3.376258 4.077394 4.469453 5.520744 3.978183 3.924103 4.957705 6.772060 7.103107 6.306569 1.101540 8.549312 9.565251 5.041551 4.069439 3.799168 3.231566 3.993856 4.939584 4.545360 7.619389 5.233381 6.935197 1.800214 1.806181 0.000000 5.092715 7.484101 7.490432 3.152708 6.640392 6.439979 5.304750 4.304218 7.493067 6.714499 5.293850 2.960707 2.914236 4.250109 8.893190 2.182829 1.106040 7.080295 7.810002 8.439550 7.775755 6.170283 6.684165 6.303235 2.421681 7.607926 4.665042 9.424247 9.103979 9.412626 0.000000 5.083763 7.662519 7.348575 3.161962 6.589495 6.509250 5.282842 4.288838 7.089633 7.162439 5.274675 2.950689 2.902881 4.238135 9.016879 2.183463 1.105829 6.468001 7.358166 8.051214 8.224765 6.816415 7.192865 6.286706 2.424670 7.532896 4.659748 9.369013 9.222011 9.694210 1.783152 0.000000 6.438219 8.572947 8.778250 2.524674 7.712540 7.767833 6.271783 5.469904 8.355392 8.225798 5.947639 4.071936 3.518811 4.665578 10.006118 2.152449 1.100404 7.872152 8.490813 9.376192 9.263669 7.675636 8.305811 6.852995 3.735139 8.998613 4.734028 10.398591 10.332732 10.546303 1.797090 1.798219 0.000000 1.0271587 0.2649177 0.2336461 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9045 NPrTT= 46158 LenC2= 8214 LenP2D= 27166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.71D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.466583993776 -804.503360440403 -0.036776446627 -804.719155304929 -0.215794864526 -804.744852446448 -0.025697141519 -804.820024863738 -0.075172417290 -804.823125761103 -0.003100897365 -804.823370282022 -0.000244520919 -804.823481376127 -0.000111094105 -804.823487570089 -0.000006193962 -804.823468943886 0.000018626203 -804.823468905927 0.000000037959 -804.823469170121 -0.000000264193 -804.823469278446 -0.000000108325 -804.823469300714 -0.000000022268 -804.823469301797 -0.000000001083 -804.823469301939 -0.000000000142 -804.823469301918 0.000000000021 -804.823469302 17 8.022781242227e+02 -4.414073857250e+03 1.540229899230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91328424e+00 9.18538331e-01 -2.38630367e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001093387 0.022524044 0.005201883 -0.011207994 -0.004738838 -0.024395753 -0.001230715 -0.010497585 0.015174461 -0.021901984 -0.035628481 -0.003289556 -0.007637916 0.001971296 0.018317941 0.041698296 0.007349172 -0.012080610 0.003443037 -0.013364790 -0.003002304 -0.018113757 -0.001001850 0.002269867 0.000737944 0.003521637 0.015758713 -0.008106326 0.003651272 -0.006727966 -0.001309547 -0.007699220 0.000746870 0.004021677 0.015462698 0.000659244 0.003497705 -0.002214249 0.000822822 -0.000048799 -0.015360463 -0.000729010 0.027622134 -0.017802388 -0.008167353 -0.014700956 0.023404650 0.000626991 -0.002303219 -0.001144041 -0.000071252 -0.002049605 0.003370169 0.002524625 -0.004720807 -0.005109725 -0.003630633 0.003675522 0.004786698 -0.000899245 0.004071893 -0.006704521 0.000079487 -0.001498042 -0.004568472 -0.002512744 -0.002741753 0.007523322 0.002845495 0.003732888 -0.005380315 -0.001147409 -0.004195958 0.005015163 -0.000053537 0.005947525 0.016573286 -0.003066873 -0.007637113 0.000345300 -0.000732218 0.006222399 -0.003719395 0.006932765 0.000345367 0.007953178 0.004400656 0.000602120 -0.001674845 -0.006881031 0.004373851 0.008115728 -0.002735374 0.004053309 0.007702903 0.004113304 -0.003547792 -0.002661337 -0.000352254 0.041698296 0.010206811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.846100732328 -804.846129143043 -0.000028410715 -804.846127733120 0.000001409923 -804.846129773115 -0.000002039995 -804.846129781838 -0.000000008723 -804.846129807469 -0.000000025631 -804.846129808833 -0.000000001363 -804.846129809004 -0.000000000172 -804.846129809007 -0.000000000003 -804.846129809039 -0.000000000032 -804.846129809 10 8.010153265491e+02 -4.362647027463e+03 1.515509352845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794863 -18.792300 -18.773890 -18.748931 -10.025531 -9.987651 -9.982670 -9.968453 -9.942993 -9.923412 -9.921936 -9.918311 -9.916049 -9.908015 -9.903455 -9.897055 -9.893844 -0.998196 -0.949263 -0.943355 -0.941313 -0.788312 -0.740976 -0.701279 -0.688480 -0.669854 -0.657473 -0.633850 -0.603626 -0.575878 -0.553315 -0.523516 -0.509055 -0.469653 -0.457044 -0.449316 -0.432841 -0.417158 -0.409961 -0.407310 -0.402420 -0.396804 -0.394155 -0.378034 -0.370930 -0.365023 -0.361041 -0.355785 -0.346260 -0.342263 -0.334559 -0.325033 -0.320855 -0.317274 -0.311900 -0.302205 -0.279800 -0.269508 -0.259402 -0.237155 -0.219062 -0.198748 -0.198126 -0.092919 -0.038493 -0.005916 0.023489 0.032921 0.062895 0.077106 0.088037 0.091714 0.100492 0.106142 0.113254 0.121803 0.128013 0.132810 0.139836 0.142742 0.143992 0.147711 0.155904 0.162506 0.167551 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22.706952 22.738994 22.791759 41.511850 41.541966 41.562806 41.582827 29.115841 29.116681 29.117561 29.117241 15.961259 15.956830 15.958700 15.953243 15.958321 15.954286 15.951400 15.953189 15.954420 15.954486 15.954905 15.954590 15.955278 2.351240 2.629172 2.622287 2.493078 1.611147 1.689764 1.677117 1.561399 1.645247 1.511011 1.551983 1.518136 1.683296 1.588899 1.556091 1.795871 1.523048 1.484091 1.447392 1.444024 1.395393 1.503779 1.458490 1.236978 1.177748 1.084996 1.306952 1.231990 1.274050 1.518512 1.210431 1.212661 1.545826 1.678403 1.610531 1.772018 1.585268 1.745712 1.778791 1.712877 2.154665 2.307508 1.353534 2.170292 1.945636 2.262100 1.780432 1.527380 1.887088 1.707915 2.166001 1.918435 1.423093 1.291426 1.438253 1.622299 1.561966 1.468402 1.365130 1.365202 1.121521 1.185496 1.544055 1.434378 1.407993 1.536688 1.312411 1.554604 1.413021 1.129191 1.607839 1.347701 1.602468 1.464662 1.566542 1.729476 1.408140 1.941098 1.297256 1.278891 1.291784 1.511608 1.366387 1.721156 1.687979 1.388873 1.579285 2.244770 1.845568 1.913708 1.677996 1.603425 1.534942 2.053466 2.131180 1.742172 1.871971 1.980506 1.808917 2.154021 2.201595 1.937901 1.815447 2.126116 2.246039 2.388986 1.637122 1.824448 1.925956 2.552491 2.340835 1.844062 1.944860 1.829858 1.976585 2.248102 2.448042 2.437413 3.222271 2.484495 2.278876 2.098718 2.492211 2.492813 2.198351 2.499283 2.647010 2.569746 2.494525 3.142447 2.726937 2.895562 2.984979 2.853209 2.671110 2.850121 2.947742 2.922546 2.815940 2.859781 2.919606 2.766190 2.802816 2.879581 2.629273 2.745666 2.660368 2.706852 2.839306 2.696610 2.747488 2.784180 2.788549 2.694545 2.812690 2.853064 2.998367 2.892967 2.812298 2.905951 3.465540 2.878101 3.022212 2.976600 5.106382 5.142374 5.373965 5.347172 57.409494 57.412565 57.414891 57.392054 57.409641 57.409931 57.390817 57.386634 57.390913 57.393091 57.396255 57.401896 57.385620 105.847303 105.845054 105.842133 105.841366 8.010153265491D+02 PT2215S 2017-09-13T21:30:23.000+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 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.214040 -0.247594 -0.410531 -0.211795 0.200484 0.087014 0.235539 0.196632 -0.761633 -0.755069 -0.403279 -0.512442 0.405899 -0.413880 -0.594187 0.081117 -0.803992 0.252312 0.232516 0.256281 0.245036 0.268786 0.236086 0.266543 0.273458 0.362591 0.279595 0.230598 0.238610 0.237799 0.237231 0.238363 0.265950 0.00000 -9.98765 -9.98267 -9.96845 -9.94299 -9.92341 -9.92194 -9.91831 -9.91605 -9.90801 -9.90346 -9.89705 -9.89384 -0.99820 -0.94926 -0.94336 -0.94131 -0.78831 -0.74098 -0.70128 -0.68848 -0.66985 -0.65747 -0.63385 -0.60363 -0.57588 -0.55331 -0.52352 -0.50905 -0.46965 -0.45704 -0.44932 -0.43284 -0.41716 -0.40996 -0.40731 -0.40242 -0.39680 -0.39416 -0.37803 -0.37093 -0.36502 -0.36104 -0.35579 -0.34626 -0.34226 -0.33456 -0.32503 -0.32085 -0.31727 -0.31190 -0.30221 -0.27980 -0.26951 -0.25940 -0.23716 -0.21906 -0.19875 -0.19813 -0.09292 -0.03849 -0.00592 0.02349 0.03292 0.06289 0.07711 0.08804 0.09171 0.10049 0.10614 0.11325 0.12180 0.12801 0.13281 0.13984 0.14274 0.14399 0.14771 0.15590 0.16251 0.16755 0.17006 0.17327 0.18241 0.18388 0.19563 0.19862 0.20825 0.21947 0.22878 0.23567 0.24094 0.24984 0.25236 0.25616 0.25979 0.27171 0.28540 0.29510 0.29805 0.30903 0.31512 0.32784 0.33661 0.34504 0.34778 0.35074 0.35857 0.37163 0.37572 0.38562 0.39014 0.39930 0.40763 0.41143 0.42814 0.43275 0.44301 0.44844 0.45242 0.46907 0.47404 0.47709 0.50412 0.50880 0.54244 0.55592 0.56471 0.58567 0.59240 0.61782 0.62353 0.64085 0.65162 0.67773 0.69576 0.72072 0.73707 0.76048 0.76556 0.80452 0.82455 0.84396 0.84896 0.87293 0.88083 0.89476 0.90472 0.92903 0.93565 0.95330 0.96142 0.98593 0.99483 1.03034 1.03338 1.05516 1.06104 1.06882 1.07549 1.08552 1.10419 1.10762 1.11514 1.13460 1.15738 1.16944 1.18282 1.20249 1.22293 1.23708 1.28841 1.31834 1.31935 1.36668 1.40521 1.45343 1.66324 1.69541 1.77759 1.84435 22.30948 22.49309 22.49570 22.52218 22.56898 22.60219 22.61516 22.62349 22.63281 22.66129 22.70695 22.73899 22.79176 41.51185 41.54197 41.56281 41.58283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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0.92093 0.94184 0.75446 0.06556 0.18047 0.22644 1.17430 0.81395 0.74260 0.60323 0.90763 0.94375 0.78673 0.10372 0.16213 0.25828 1.17439 0.81391 0.75376 0.47189 0.89707 0.91662 0.78142 -0.10961 -0.28699 0.22803 1.17437 0.81402 0.75090 0.57132 0.92891 0.93262 0.74838 0.11856 0.12604 0.22603 1.17435 0.81430 0.74707 0.68589 0.71052 0.95412 0.96862 0.06630 0.19944 0.21879 1.17466 0.81383 0.79328 0.35160 0.90426 0.88334 0.65911 0.07324 0.06284 0.17751 1.17420 0.81426 0.72624 0.71956 0.93354 0.88485 0.91954 0.24933 0.16807 0.20187 0.50792 0.23750 0.50843 0.26581 0.50992 0.24268 0.50827 0.25882 0.50653 0.23271 0.50723 0.27043 0.51306 0.22504 0.51280 0.22622 0.48243 0.15294 0.50916 0.21360 0.51417 0.25918 0.51335 0.26878 0.51351 0.25107 0.50491 0.25639 0.50498 0.25557 0.50597 0.23296 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.265553 -0.286232 -0.419451 -0.224170 0.172207 0.132551 0.243227 0.199811 -0.733794 -0.695407 -0.398376 -0.496336 0.359522 -0.391154 -0.539404 0.106338 -0.791463 0.254580 0.225768 0.247398 0.232913 0.260761 0.222340 0.261895 0.260981 0.364631 0.277240 0.226654 0.217877 0.235420 0.238701 0.239451 0.261073 0.00000 1.88695203e+00 9.73933580e-01 -3.86468913e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7962 2.4755 -0.0982 5.3982 -101.0805 -93.5091 -102.3537 -9.8330 -3.9135 -3.4816 -2.0994 5.4720 -3.3726 -9.8330 -3.9135 -3.4816 109.1381 1.8632 4.4583 17.0537 58.8818 -3.3570 -7.7419 -0.7636 2.3637 -3.8435 -4881.7833 -971.0577 -442.1749 -254.3819 -81.8550 96.9223 6.3807 6.6760 -0.5071 -866.1377 -849.4400 -251.8069 -5.8529 9.1908 1.3563 0 -804.8461298 3.836E-9 8.111E-5 -1.5608453,4.0682988,-2.5074535,-7.3105866,-2.909583,-2.5885098 C01 [X(C13H16O4)] 1.886952 0.9739336 -0.0386469 @ 0.000300620 -0.000013206 -0.000072978 0.000126452 0.000060858 -0.000147697 -0.000076931 -0.000054086 0.000075829 -0.000031103 -0.000093625 0.000001177 -0.000009727 -0.000128053 0.000143299 -0.000190616 0.000222743 -0.000082819 0.000082224 -0.000178887 -0.000063876 -0.000185195 -0.000061155 0.000021935 0.000068046 -0.000064460 0.000152945 -0.000006180 0.000177767 -0.000010889 -0.000010987 0.000047257 0.000018456 0.000135608 0.000114172 0.000014680 0.000075004 -0.000073135 0.000013430 0.000053329 -0.000037691 0.000001401 -0.000224587 -0.000121943 -0.000003374 -0.000070508 0.000148454 -0.000026819 -0.000072159 -0.000100733 0.000020406 -0.000004131 0.000000081 -0.000036822 -0.000034494 -0.000001571 -0.000014328 -0.000032494 0.000031831 -0.000062442 -0.000011223 -0.000057075 0.000010802 0.000001742 -0.000037232 0.000030940 -0.000021533 -0.000015104 0.000009339 0.000005378 -0.000006247 -0.000011414 -0.000028515 -0.000009362 -0.000001173 0.000065549 0.000088263 -0.000065908 -0.000053287 0.000024528 0.000003809 0.000038709 0.000032289 0.000046163 0.000057910 0.000060910 0.000025366 -0.000044835 0.000014553 0.000009111 0.000038802 0.000016040 0.000007803 0.000041461 0.000026511 -0.000007541 0.000017668 -0.000012691 0.000001190 220.1366999999999 AuxInfo=1/0/N:17,9,10,15,14,11,12,16,13,7,8,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s8;s12;s11s13;s2;s4s13;s16;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178367 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,9,10,15,14,11,12,16,13,7,8,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s8;s12;s11s13;s2;s4s13;s16;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15893.inp" -scrdir="/scratch/" chk=000178367-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 000178367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000303 0.000080 0.022431 0.007330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.321529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.2762777731 202 472 202 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,9,10,15,14,11,12,16,13,7,8,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s8;s12;s11s13;s2;s4s13;s16;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.673845 0.000000 2.400425 3.402852 0.000000 6.140375 7.189381 8.265391 0.000000 2.473376 1.470186 2.470815 6.580928 0.000000 1.539779 2.538826 1.428505 7.121117 1.589741 0.000000 2.349745 2.419130 3.561787 5.061105 1.523020 2.405038 0.000000 1.406955 3.516321 3.471587 4.829723 2.396809 2.354802 1.412021 0.000000 3.327281 2.511644 2.708673 7.186342 1.545158 2.601374 2.515258 3.314201 0.000000 2.449682 2.844238 2.470204 7.642146 2.633571 1.530869 3.272276 3.188402 3.923980 0.000000 3.661404 3.067367 4.922785 4.243863 2.655926 3.784425 1.404042 2.441291 3.350588 4.488487 0.000000 2.488014 4.757261 4.773302 3.701476 3.739221 3.710881 2.465482 1.401846 4.537885 4.360051 2.869132 0.000000 3.747787 5.112184 5.861677 2.412612 4.318913 4.722857 2.817863 2.417238 5.040362 5.337646 2.468396 1.424748 0.000000 4.192046 4.415037 5.915819 2.831046 3.893411 4.743513 2.422777 2.791910 4.552379 5.379657 1.412888 2.471123 1.424408 0.000000 4.664188 1.470833 3.590005 8.630018 2.492344 3.252891 3.778293 4.794452 2.931323 3.452284 4.444197 6.112675 6.543795 5.829185 0.000000 5.040801 6.587635 7.263696 1.266579 5.823422 6.153995 4.322200 3.815904 6.487478 6.691651 3.825362 2.556887 1.505291 2.514091 8.030500 0.000000 5.337846 7.576722 7.681551 2.426436 6.672396 6.675860 5.264366 4.391322 7.344717 7.158764 5.078543 2.989896 2.610694 3.901081 8.994415 1.526392 0.000000 3.075938 3.450630 2.762341 6.931809 2.181688 2.818207 2.714177 3.112855 1.102377 4.314291 3.593445 4.186438 4.793221 4.546563 3.984447 6.154447 6.867528 0.000000 4.189641 2.732340 3.800719 7.039812 2.173382 3.550142 2.786847 3.855268 1.104226 4.754853 3.147569 4.925234 5.125252 4.373679 3.151218 6.519089 7.547174 1.793900 0.000000 3.894132 2.850830 2.507185 8.276676 2.205767 2.881873 3.483994 4.187710 1.101220 4.086405 4.387025 5.481917 6.091559 5.629836 2.708383 7.548102 8.345712 1.774628 1.805967 0.000000 3.433305 2.759344 2.734340 8.532281 2.983563 2.182306 3.941974 4.135632 4.134666 1.102258 5.074870 5.372360 6.256472 6.121039 2.909329 7.649026 8.203100 4.720858 4.912710 4.058994 0.000000 2.731075 2.794702 3.411898 6.974337 2.814439 2.177928 3.026134 3.017637 4.306354 1.101557 4.017950 4.009621 4.804105 4.796106 3.707875 6.101741 6.651786 4.742211 4.961914 4.672480 1.783917 0.000000 2.615296 3.942148 2.765188 8.052092 3.566488 2.164917 4.064262 3.621358 4.739946 1.105582 5.321056 4.620239 5.763551 6.045830 4.476963 7.005131 7.243738 4.947967 5.659628 4.852274 1.800017 1.792839 0.000000 4.520815 2.935100 5.388221 4.906542 2.948144 4.333769 2.171333 3.434142 3.459398 4.977999 1.094389 3.963413 3.465243 2.189418 4.154131 4.702857 6.051106 3.935844 2.961222 4.406511 5.361340 4.513732 5.929288 0.000000 2.763462 5.642222 5.130090 4.072807 4.561528 4.207066 3.450696 2.169990 5.324093 4.762528 3.961964 1.093088 2.208912 3.473916 6.940710 2.814913 2.644312 4.846651 5.826420 6.188435 5.839993 4.494266 4.772293 5.056138 0.000000 2.628382 4.216112 0.990988 8.737227 3.344770 1.993107 4.281429 3.924060 3.684270 2.599693 5.678078 5.108928 6.330539 6.559536 4.377246 7.658021 7.901620 3.620254 4.781549 3.457212 2.904152 3.629470 2.480744 6.229744 5.274319 0.000000 5.286288 5.178770 6.959234 2.459076 4.827979 5.790694 3.427418 3.885551 5.392593 6.376471 2.191848 3.445013 2.162367 1.094329 6.552666 2.668387 4.187503 5.427138 5.038374 6.469238 7.063506 5.724669 7.073249 2.548870 4.359722 7.632159 0.000000 5.217449 2.141514 4.010989 8.907923 2.880500 3.885831 4.146354 5.265232 2.740075 4.388765 4.666398 6.561699 6.898689 6.078475 1.106524 8.376590 9.406782 3.821655 2.694837 2.382981 3.921174 4.685595 5.393361 4.231758 7.434439 4.886488 6.729199 0.000000 4.485617 2.150901 2.962608 9.189085 2.741059 2.958880 4.183901 4.938878 3.137845 3.070871 5.106573 6.319170 6.966327 6.445025 1.107843 8.464912 9.279852 4.053786 3.665371 2.648086 2.364026 3.624193 3.945249 4.999664 7.018576 3.619988 7.272985 1.803023 0.000000 5.465605 2.052174 4.535468 9.069832 3.376258 4.077394 4.469452 5.520743 3.978182 3.924102 4.957704 6.772060 7.103106 6.306568 1.101539 8.549311 9.565250 5.041551 4.069438 3.799167 3.231566 3.993855 4.939583 4.545359 7.619388 5.233380 6.935196 1.800215 1.806181 0.000000 5.092715 7.484100 7.490431 3.152708 6.640391 6.439979 5.304750 4.304218 7.493066 6.714498 5.293849 2.960706 2.914236 4.250109 8.893189 2.182828 1.106040 7.080295 7.810001 8.439549 7.775755 6.170283 6.684165 6.303235 2.421680 7.607926 4.665042 9.424247 9.103979 9.412625 0.000000 5.083763 7.662519 7.348575 3.161961 6.589494 6.509250 5.282842 4.288839 7.089633 7.162439 5.274674 2.950689 2.902882 4.238135 9.016879 2.183462 1.105828 6.468002 7.358166 8.051214 8.224765 6.816415 7.192866 6.286705 2.424670 7.532896 4.659747 9.369013 9.222011 9.694209 1.783151 0.000000 6.438219 8.572946 8.778250 2.524674 7.712539 7.767832 6.271783 5.469904 8.355391 8.225797 5.947638 4.071935 3.518811 4.665578 10.006118 2.152448 1.100404 7.872151 8.490812 9.376191 9.263669 7.675636 8.305811 6.852994 3.735138 8.998613 4.734028 10.398590 10.332732 10.546302 1.797090 1.798219 0.000000 C13H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,9,10,15,14,11,12,16,13,7,8,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s8;s12;s11s13;s2;s4s13;s16;s9;s9;s9;s10;s10;s10;s11;s12;s3;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0271588 0.2649178 0.2336461 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= 9045 NPrTT= 46158 LenC2= 8214 LenP2D= 27166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.71D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.499312185916 -804.507932599552 -0.008620413636 -804.733704219722 -0.225771620170 -804.709127520005 0.024576699717 -804.830258893468 -0.121131373463 -804.845164140618 -0.014905247149 -804.845723925016 -0.000559784398 -804.846009146562 -0.000285221546 -804.846022808825 -0.000013662263 -804.846125354012 -0.000102545187 -804.846125262691 0.000000091321 -804.846125693352 -0.000000430661 -804.846125815346 -0.000000121993 -804.846125859027 -0.000000043681 -804.846125862544 -0.000000003518 -804.846125862762 -0.000000000218 -804.846125862786 -0.000000000024 -804.846125862768 0.000000000018 -804.846125863 18 8.010153395094e+02 -4.362647218568e+03 1.515509475423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389125. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 4.28D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.30D+02 1.60D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 4.31D-01 6.89D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.97D-04 9.04D-04. 68 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.43D-08 1.34D-05. 4 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.41D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 7.76D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.474 1.391 150.179 2.280 0.826 98.485 377.210 21.813 309.154 12.373 13.436 155.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2209.400S 2017-09-13T21:40:02.000+02:00 -18.79486 -18.79230 -18.77388 -18.74893 -10.02553 -9.98765 -9.98267 -9.96845 -9.94299 -9.92341 -9.92194 -9.91831 -9.91605 -9.90802 -9.90346 -9.89705 -9.89385 -0.99820 -0.94926 -0.94335 -0.94131 -0.78831 -0.74098 -0.70128 -0.68848 -0.66985 -0.65747 -0.63385 -0.60363 -0.57588 -0.55332 -0.52352 -0.50905 -0.46965 -0.45704 -0.44932 -0.43284 -0.41716 -0.40996 -0.40731 -0.40242 -0.39680 -0.39415 -0.37803 -0.37093 -0.36502 -0.36104 -0.35579 -0.34626 -0.34226 -0.33456 -0.32503 -0.32085 -0.31727 -0.31190 -0.30221 -0.27980 -0.26951 -0.25940 -0.23715 -0.21906 -0.19875 -0.19812 -0.09292 -0.03849 -0.00592 0.02349 0.03292 0.06290 0.07710 0.08804 0.09171 0.10049 0.10614 0.11325 0.12180 0.12801 0.13281 0.13984 0.14274 0.14400 0.14771 0.15590 0.16251 0.16755 0.17007 0.17326 0.18241 0.18388 0.19563 0.19862 0.20826 0.21947 0.22878 0.23567 0.24095 0.24984 0.25236 0.25617 0.25979 0.27171 0.28540 0.29511 0.29805 0.30903 0.31512 0.32784 0.33661 0.34504 0.34778 0.35075 0.35858 0.37163 0.37573 0.38563 0.39013 0.39930 0.40762 0.41144 0.42814 0.43275 0.44300 0.44844 0.45241 0.46907 0.47404 0.47709 0.50412 0.50881 0.54245 0.55590 0.56471 0.58567 0.59240 0.61782 0.62353 0.64085 0.65162 0.67772 0.69576 0.72071 0.73706 0.76047 0.76557 0.80452 0.82454 0.84396 0.84897 0.87292 0.88083 0.89476 0.90472 0.92904 0.93565 0.95330 0.96142 0.98593 0.99482 1.03034 1.03338 1.05515 1.06104 1.06881 1.07549 1.08552 1.10419 1.10762 1.11515 1.13460 1.15738 1.16944 1.18282 1.20249 1.22293 1.23708 1.28841 1.31834 1.31935 1.36668 1.40521 1.45343 1.66324 1.69541 1.77759 1.84435 22.30948 22.49309 22.49570 22.52218 22.56898 22.60219 22.61516 22.62349 22.63281 22.66129 22.70695 22.73900 22.79176 41.51185 41.54197 41.56281 41.58283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.265563 -0.286248 -0.419446 -0.224183 0.172274 0.132539 0.243155 0.199822 -0.733852 -0.695388 -0.398355 -0.496348 0.359541 -0.391135 -0.539394 0.106363 -0.791476 0.254591 0.225780 0.247416 0.232911 0.260766 0.222340 0.261891 0.260977 0.364626 0.277227 0.226651 0.217876 0.235418 0.238700 0.239452 0.261075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.265563 -0.286248 -0.054821 -0.224183 0.172274 0.132539 0.243155 0.199822 -0.006066 0.020629 -0.136464 -0.235371 0.359541 -0.113908 0.140551 0.106363 -0.052249 0.00000 1.87596201e+00 9.93991679e-01 -5.83345044e-02 2.23473652e+02 1.39108050e+00 1.50179345e+02 2.28045053e+00 8.26450817e-01 9.84851199e+01 -10.0858 -0.0004 0.0004 0.0005 5.4584 11.7146 42.7054 54.5516 64.8367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4436 54.5040 64.8289 105.9363 147.2013 155.0662 156.7058 176.1031 186.1352 210.1990 233.6713 235.0775 260.9048 279.8081 299.5008 316.8369 337.9898 341.3202 357.0702 391.2320 409.9412 440.9656 455.0698 506.4819 524.1064 536.1323 568.4383 580.1098 615.3334 642.9277 651.0041 709.7453 741.0276 765.2826 811.9814 851.3940 856.2972 875.0434 899.6126 931.0853 946.4652 981.7511 995.9172 1025.3050 1027.8970 1059.3506 1069.2817 1075.5328 1085.4728 1111.1298 1119.7878 1143.4427 1157.7621 1176.9884 1201.7375 1239.4016 1275.8455 1289.3173 1339.3824 1365.6916 1381.3188 1391.6472 1393.5431 1421.5123 1430.8357 1448.2258 1449.9729 1452.0152 1461.0745 1461.6023 1466.0358 1472.5126 1483.5949 1488.4292 1575.8230 1607.5673 1624.0094 2959.2216 2985.4474 2998.4633 3002.6418 3046.0706 3070.3836 3096.1244 3104.1068 3104.9826 3115.3503 3116.0324 3125.0419 3149.9794 3169.3719 3173.2067 3558.9536 3.8845 4.4722 5.0396 3.3860 3.7035 1.3525 2.0530 1.2915 2.6811 1.9003 1.4825 1.6353 1.9484 2.4741 2.4918 3.1566 2.3096 3.9364 2.3468 3.6151 3.1048 3.6388 3.4971 5.2178 3.9022 3.6387 5.1479 4.3334 4.4805 4.7931 3.5619 5.8732 3.9413 4.5278 2.9223 2.5918 1.4045 1.4993 5.1450 2.1346 2.0231 1.3656 4.0087 1.8483 2.3912 1.8460 1.8228 2.2206 2.8170 1.3105 1.6087 1.7071 1.5029 3.4816 3.4478 2.2107 1.7402 5.7543 1.8754 1.2896 1.2151 1.3000 4.3343 4.9263 1.1231 1.1031 1.0644 1.0560 1.0650 1.0501 1.0697 1.0657 2.0844 1.2412 7.8331 8.2421 7.9523 1.0318 1.0373 1.0369 1.0354 1.1031 1.0969 1.0988 1.1002 1.1006 1.0998 1.0997 1.0993 1.0885 1.0951 1.0931 1.0653 0.0041 0.0078 0.0125 0.0224 0.0473 0.0192 0.0297 0.0236 0.0547 0.0495 0.0477 0.0532 0.0781 0.1141 0.1317 0.1867 0.1554 0.2702 0.1763 0.3260 0.3074 0.4169 0.4267 0.7886 0.6315 0.6162 0.9801 0.8592 0.9995 1.1673 0.8894 1.7431 1.2751 1.5624 1.1352 1.1069 0.6067 0.6764 2.4533 1.0903 1.0677 0.7755 2.3426 1.1448 1.4885 1.2206 1.2279 1.5134 1.9556 0.9533 1.1885 1.3150 1.1869 2.8417 2.9337 2.0008 1.6690 5.6359 1.9822 1.4172 1.3659 1.4833 4.9592 5.8651 1.3547 1.3632 1.3185 1.3117 1.3395 1.3217 1.3545 1.3614 2.7032 1.6201 11.4603 12.5495 12.3571 5.3237 5.4470 5.4929 5.5002 6.0305 6.0924 6.2060 6.2457 6.2515 6.2889 6.2912 6.3254 6.3636 6.4812 6.4850 7.9503 2.2151 1.4295 3.2138 1.3610 4.0684 1.7012 1.0203 0.2659 0.6043 4.1951 0.5795 1.6916 12.9810 25.4953 3.7522 8.2296 44.6234 4.0696 33.6517 10.9882 36.4248 4.3914 27.5582 5.2982 0.9548 7.9691 2.8896 8.5985 18.2834 13.7712 11.7240 17.3298 9.8488 67.4295 3.0875 22.2546 26.3549 28.7124 97.8381 52.5771 18.9370 1.0821 36.4789 1.4795 19.2765 37.6103 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