Gaussian 09 GINC-KIMIK2024 CBGUSER 000068776 EM64L-G09RevD.01 3-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 204.13729999999993 0 1 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,15.1/rA:32OOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s5;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32419.inp" -scrdir="/scratch/" chk=000068776.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 000068776 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 4 26 11 31 11 5 6 10 7 11 17 8 18 19 9 20 21 9 22 23 24 25 12 13 14 27 15 28 16 29 16 30 32 1.4377 0.9686 1.3554 0.9809 1.2221 1.5522 1.5499 1.5325 1.5346 1.5037 1.0988 1.5308 1.0967 1.0977 1.5255 1.0968 1.0979 1.5249 1.0967 1.0956 1.0958 1.0971 1.3917 1.3916 1.3949 1.0859 1.395 1.0856 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 11 1 1 1 5 5 6 4 4 4 7 7 11 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 4 4 12 2 2 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 31 5 6 10 6 10 10 7 11 17 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 13 3 5 5 14 27 27 15 28 28 16 29 29 16 30 30 15 32 32 110.5681 111.925 107.3201 106.6001 110.6798 109.584 111.7037 110.767 112.1542 111.2156 109.3578 108.4457 107.1973 108.319 112.4283 111.0862 109.7779 108.3286 108.1653 106.8545 111.5545 111.6498 109.3285 109.901 108.8344 105.3501 111.573 109.0064 110.8283 109.1061 110.1304 106.0226 111.7656 109.702 109.3557 109.6993 109.3713 106.8193 119.7728 119.7661 120.4611 124.2603 110.684 125.0556 119.7715 121.5856 118.6422 119.7661 122.2955 117.9382 119.9949 120.0094 119.9956 119.9967 120.0319 119.9714 120.0097 119.9978 119.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 31 31 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 4 4 4 11 11 11 17 17 17 4 4 7 7 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 13 13 4 4 12 12 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 30 1 1 1 2 2 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 10 3 5 7 11 17 7 11 17 7 11 17 8 18 19 8 18 19 8 18 19 12 13 12 13 12 13 9 20 21 9 20 21 9 20 21 2 3 2 3 2 3 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 32 15 32 14 32 14 32 -57.0861 60.2588 -179.2106 -0.0533 179.8278 61.3088 -60.3271 -179.9139 -54.0687 -175.7046 64.7086 -177.2068 61.1574 -58.4295 -61.7373 176.6775 58.7157 54.0984 -67.4869 174.5514 177.7882 56.2029 -61.7589 -178.0162 2.0087 62.4635 -117.5116 -60.0 120.0249 55.1358 -68.2698 175.5596 178.3445 54.9389 -61.2317 -64.9075 171.6869 55.5163 -119.0102 60.8698 117.217 -62.903 1.1932 -178.9269 -55.0356 -175.5969 68.0831 68.1084 -52.4529 -168.7729 -176.4143 63.0243 -53.2956 -54.7783 -176.6828 66.474 69.6147 -52.2899 -169.1331 -175.4915 62.604 -54.2393 54.6629 176.5689 -66.5803 175.1659 -62.9281 53.9227 -68.8524 53.0537 169.9044 -179.9736 -0.2594 0.0013 179.7155 179.9833 0.1205 0.0084 -179.8544 -0.0117 179.9265 -179.7343 0.204 -0.0076 -179.963 179.8611 -0.0943 0.0125 179.9734 -179.9258 0.0351 -0.0028 -179.9637 179.9526 -0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7774 LenP2D= 26274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.53D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 78 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00346 0.00513 0.00628 0.00688 0.01300 0.01460 0.01964 0.02111 0.02156 0.02157 0.02158 0.02160 0.02166 0.02188 0.02218 0.02262 0.02383 0.03867 0.04039 0.04245 0.04487 0.04636 0.04755 0.05048 0.05147 0.05408 0.05559 0.06125 0.06419 0.06881 0.07923 0.08092 0.08155 0.08241 0.08515 0.08611 0.10103 0.11909 0.12424 0.13779 0.14763 0.15935 0.15990 0.16002 0.16019 0.16098 0.16710 0.18473 0.19759 0.19967 0.21740 0.22013 0.22054 0.23053 0.24319 0.25396 0.25894 0.27361 0.28612 0.29195 0.29548 0.29756 0.31490 0.32544 0.33876 0.33934 0.33967 0.34019 0.34034 0.34133 0.34189 0.34203 0.34397 0.35253 0.35267 0.35354 0.35387 0.35429 0.37205 0.42204 0.42402 0.43894 0.46320 0.47042 0.47554 0.48948 0.51340 0.53220 0.59376 RFO step: Lambda=-5.55221015D-08. 1 2 0.00055029 0.00000020 0.00000014 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.78426 1.89048 2.63242 1.88372 2.38037 2.97300 2.93281 2.91765 2.95037 2.86200 2.08606 2.91740 2.09388 2.08903 2.91917 2.08988 2.09081 2.92004 2.09183 2.08955 2.09153 2.09801 2.68239 2.67921 2.67027 2.07170 2.66878 2.06834 2.67101 2.07133 2.67175 2.07137 2.07085 1.86654 1.91109 1.90582 1.83944 1.93163 1.91135 1.95807 1.91374 1.93830 1.92858 1.91314 1.91608 1.88078 1.88558 1.96443 1.89387 1.87463 1.92786 1.93059 1.86907 1.92663 1.90184 1.90604 1.91184 1.93103 1.88576 1.94335 1.91156 1.89677 1.92467 1.90895 1.87713 1.93760 1.90817 1.91066 1.92479 1.91610 1.86509 2.12948 2.08365 2.06857 2.11702 1.96856 2.19725 2.10788 2.10490 2.07039 2.10798 2.06691 2.10829 2.09887 2.08910 2.09522 2.09996 2.08938 2.09384 2.08305 2.09932 2.10081 0.91110 2.96290 -1.25264 -0.00252 -3.11711 1.03252 -1.09822 3.10877 -0.97342 -3.10416 1.10284 -3.10260 1.04984 -1.02635 -1.09233 3.05180 1.03677 0.95573 -1.18332 3.08484 3.11127 0.97221 -1.04281 2.84897 -0.35203 0.71550 -2.48550 -1.41232 1.66987 1.00601 -1.09422 3.13270 -3.13917 1.04378 -1.01249 -1.08958 3.09337 1.03711 -2.46387 0.70621 1.67556 -1.43754 -0.37103 2.79905 -0.96568 -3.09901 1.13807 1.15413 -0.97919 -3.02530 -3.06279 1.08707 -0.95903 -0.99796 -3.12535 1.12020 1.09627 -1.03112 -3.06876 -3.10982 1.04597 -0.99166 0.97489 3.09255 -1.14008 3.10063 -1.06489 0.98566 -1.12168 0.99598 3.04653 3.09244 -0.04676 0.00976 -3.12944 -3.09380 0.04892 -0.00953 3.13319 -0.00391 3.13731 3.13533 -0.00663 0.00346 -3.13883 -3.13929 0.00161 -0.00235 3.14059 3.13962 -0.00063 0.00258 -3.14037 -3.13832 0.00192 0.00001 0.00002 0.00001 0.00000 0.00004 0.00008 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00011 -0.00004 -0.00003 0.00001 0.00004 0.00013 -0.00009 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00011 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00008 0.00001 0.00001 0.00001 -0.00003 -0.00008 -0.00001 0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00010 0.00007 0.00018 -0.00002 0.00006 -0.00012 -0.00011 -0.00013 -0.00009 -0.00008 -0.00010 -0.00020 -0.00018 -0.00020 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00002 -0.00003 -0.00004 0.00038 0.00049 0.00045 0.00056 0.00042 0.00053 0.00009 0.00011 0.00005 0.00005 0.00008 0.00002 0.00012 0.00015 0.00009 0.00019 0.00027 0.00022 0.00030 0.00016 0.00024 0.00007 0.00000 0.00009 0.00007 0.00000 0.00009 0.00007 -0.00001 0.00008 0.00000 0.00004 0.00004 -0.00001 0.00003 0.00003 0.00005 0.00008 0.00008 -0.00007 -0.00006 -0.00007 0.00000 0.00001 0.00000 -0.00011 -0.00010 -0.00011 0.00014 0.00018 0.00003 0.00007 -0.00014 -0.00009 -0.00003 0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 0.00002 0.00004 0.00002 0.00003 0.00019 0.00010 0.00010 0.00000 0.00001 0.00018 0.00008 -0.00009 -0.00002 0.00007 0.00001 0.00000 0.00001 -0.00006 -0.00011 -0.00002 -0.00005 0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00013 -0.00015 0.00007 -0.00020 -0.00004 0.00002 0.00022 -0.00010 0.00006 0.00012 0.00009 -0.00009 -0.00007 -0.00013 -0.00007 -0.00002 -0.00017 -0.00002 0.00015 0.00013 -0.00003 0.00004 -0.00005 -0.00006 -0.00006 0.00016 -0.00013 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0.00009 0.00009 0.00000 0.00001 -0.00013 -0.00013 -0.00026 -0.00026 0.00008 0.00006 0.00007 0.00000 0.00005 0.00031 -0.00001 -0.00004 -0.00003 0.00007 0.00001 -0.00001 0.00000 -0.00004 -0.00007 -0.00002 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00014 0.00005 -0.00021 -0.00007 0.00000 0.00018 0.00001 0.00005 0.00009 0.00006 -0.00007 -0.00005 -0.00008 -0.00006 -0.00003 -0.00015 0.00000 0.00012 0.00013 -0.00007 0.00006 -0.00006 -0.00007 -0.00006 0.00021 -0.00005 0.00007 0.00003 -0.00009 0.00005 -0.00001 0.00010 0.00001 0.00009 -0.00005 -0.00010 -0.00005 0.00008 -0.00007 0.00000 -0.00004 -0.00001 0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00018 -0.00026 -0.00040 0.00021 0.00000 -0.00014 -0.00014 -0.00014 0.00008 0.00007 0.00008 -0.00006 -0.00007 -0.00006 0.00006 0.00013 0.00007 0.00002 0.00008 0.00002 0.00025 0.00032 0.00026 0.00089 0.00102 0.00074 0.00087 0.00061 0.00074 -0.00016 -0.00007 -0.00033 -0.00007 0.00002 -0.00023 -0.00023 -0.00014 -0.00039 0.00130 0.00108 0.00123 0.00101 0.00138 0.00115 -0.00013 -0.00004 -0.00008 -0.00022 -0.00013 -0.00017 0.00002 0.00012 0.00007 -0.00002 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 0.00014 0.00013 0.00014 0.00018 0.00022 0.00007 0.00018 0.00022 0.00007 0.00015 0.00019 0.00004 0.00001 -0.00004 -0.00011 -0.00017 -0.00005 0.00009 0.00007 0.00022 0.00005 0.00013 0.00010 0.00018 0.00003 0.00018 -0.00011 0.00003 0.00006 0.00006 -0.00002 -0.00003 -0.00010 -0.00010 -0.00024 -0.00024 2.78434 1.89054 2.63248 1.88372 2.38042 2.97331 2.93280 2.91761 2.95034 2.86207 2.08607 2.91738 2.09388 2.08898 2.91910 2.08986 2.09075 2.92005 2.09182 2.08954 2.09153 2.09805 2.68243 2.67919 2.67028 2.07166 2.66880 2.06834 2.67099 2.07132 2.67175 2.07137 2.07085 1.86666 1.91095 1.90587 1.83923 1.93156 1.91135 1.95826 1.91375 1.93834 1.92868 1.91320 1.91601 1.88073 1.88550 1.96437 1.89384 1.87448 1.92785 1.93071 1.86921 1.92657 1.90190 1.90598 1.91177 1.93096 1.88597 1.94330 1.91164 1.89680 1.92458 1.90900 1.87712 1.93770 1.90817 1.91074 1.92474 1.91600 1.86503 2.12955 2.08358 2.06858 2.11698 1.96855 2.19731 2.10789 2.10489 2.07041 2.10797 2.06692 2.10829 2.09886 2.08914 2.09519 2.09997 2.08941 2.09380 2.08307 2.09932 2.10080 0.91092 2.96265 -1.25304 -0.00230 -3.11711 1.03238 -1.09836 3.10864 -0.97334 -3.10409 1.10291 -3.10266 1.04978 -1.02641 -1.09227 3.05193 1.03685 0.95575 -1.18324 3.08486 3.11152 0.97254 -1.04255 2.84986 -0.35101 0.71625 -2.48462 -1.41171 1.67061 1.00585 -1.09429 3.13237 -3.13924 1.04380 -1.01271 -1.08981 3.09323 1.03672 -2.46257 0.70728 1.67680 -1.43654 -0.36965 2.80020 -0.96581 -3.09904 1.13799 1.15392 -0.97932 -3.02547 -3.06276 1.08719 -0.95896 -0.99798 -3.12537 1.12019 1.09623 -1.03117 -3.06879 -3.10968 1.04611 -0.99152 0.97507 3.09278 -1.14001 3.10081 -1.06467 0.98573 -1.12154 0.99617 3.04657 3.09245 -0.04680 0.00965 -3.12960 -3.09385 0.04902 -0.00946 3.13341 -0.00387 3.13744 3.13543 -0.00645 0.00350 -3.13865 -3.13940 0.00164 -0.00229 3.14065 3.13959 -0.00065 0.00247 -3.14047 -3.13856 0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000012 0.002588 0.000550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.016984e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 4 26 11 31 11 5 6 10 7 11 17 8 18 19 9 20 21 9 22 23 24 25 12 13 14 27 15 28 16 29 16 30 32 1.4734 1.0004 1.393 0.9968 1.2596 1.5732 1.552 1.544 1.5613 1.5145 1.1039 1.5438 1.108 1.1055 1.5448 1.1059 1.1064 1.5452 1.1069 1.1057 1.1068 1.1102 1.4195 1.4178 1.413 1.0963 1.4123 1.0945 1.4134 1.0961 1.4138 1.0961 1.0958 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 11 1 1 1 5 5 6 4 4 4 7 7 11 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 4 4 12 2 2 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 31 5 6 10 6 10 10 7 11 17 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 13 3 5 5 14 27 27 15 28 28 16 29 29 16 30 30 15 32 32 106.9449 109.4974 109.1955 105.3919 110.674 109.5124 112.1894 109.6492 111.0564 110.4997 109.6148 109.7833 107.7608 108.0359 112.5535 108.511 107.4084 110.458 110.6147 107.0901 110.3881 108.9676 109.208 109.5403 110.6397 108.0462 111.3456 109.5245 108.6769 110.2752 109.375 107.5514 111.0161 109.3299 109.4727 110.2821 109.7842 106.8615 122.0102 119.3843 118.5205 121.2964 112.7902 125.8931 120.7729 120.6021 118.6249 120.7785 118.4251 120.7964 120.2564 119.6964 120.0472 120.319 119.7128 119.9683 119.3503 120.2821 120.3676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 26 26 26 31 31 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 4 4 4 11 11 11 17 17 17 4 4 7 7 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 13 13 4 4 12 12 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 1 1 1 2 2 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 10 3 5 7 11 17 7 11 17 7 11 17 8 18 19 8 18 19 8 18 19 12 13 12 13 12 13 9 20 21 9 20 21 9 20 21 2 3 2 3 2 3 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 32 15 32 14 32 14 52.202 169.7618 -71.7709 -0.1443 -178.597 59.159 -62.9235 178.1197 -55.7728 -177.8554 63.1878 -177.7659 60.1515 -58.8053 -62.5861 174.8552 59.4028 54.7594 -67.7992 176.7483 178.2624 55.7038 -59.7487 163.2337 -20.1701 40.9954 -142.4084 -80.9198 95.6765 57.6402 -62.6943 179.4904 -179.8614 59.8041 -58.0112 -62.4283 177.2372 59.422 -141.1694 40.4627 96.0028 -82.3651 -21.2585 160.3735 -55.3295 -177.5601 65.2069 66.127 -56.1036 -173.3367 -175.4847 62.2847 -54.9483 -57.1789 -179.0691 64.1829 62.8114 -59.0789 -175.8269 -178.1798 59.93 -56.818 55.8571 177.1902 -65.3217 177.6531 -61.0138 56.4743 -64.2678 57.0653 174.5534 177.1837 -2.679 0.5591 -179.3035 -177.2614 2.8032 -0.5462 179.5184 -0.2241 179.7546 179.6412 -0.3801 0.1983 -179.8417 -179.8678 0.0922 -0.1346 179.9428 179.8868 -0.0358 0.1476 -179.9298 -179.8123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,15.1/rA:32OOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s5;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.109766 0.000000 2.813547 2.279319 0.000000 1.437669 3.457454 3.056713 0.000000 2.409340 2.353284 2.421909 1.552198 0.000000 2.396266 4.720834 4.475032 1.549858 2.534579 0.000000 2.928945 3.392129 3.005967 2.561398 1.534586 2.956530 0.000000 2.920475 5.309143 4.812046 2.560392 2.959483 1.530762 2.525359 0.000000 3.493423 4.666844 4.432970 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1.561268 2.983488 0.000000 2.934746 5.375732 4.928552 2.574867 2.986391 1.543819 2.546776 0.000000 3.540081 4.612988 4.644056 3.012805 2.550342 2.551025 1.544756 1.545221 0.000000 2.482108 3.933145 3.365955 1.543955 2.587206 2.530595 3.963980 3.922291 4.425899 0.000000 2.974836 1.393015 1.259637 2.537258 1.514507 3.895476 2.516330 4.382182 3.882965 3.042368 0.000000 3.802527 3.827687 4.044576 2.592692 3.046184 3.312432 4.540024 4.705248 4.962115 1.419460 3.424250 0.000000 2.801026 4.991312 3.919746 2.557733 3.811883 3.412533 5.074081 4.784935 5.538291 1.417776 4.011351 2.438600 0.000000 4.929933 4.807875 5.024816 3.889692 4.420814 4.549130 5.939121 6.017256 6.361993 2.462522 4.567921 1.413047 2.819580 0.000000 4.204439 5.777461 4.924152 3.865435 4.978984 4.621558 6.356138 6.078833 6.820345 2.460441 5.022707 2.818441 1.412260 2.440430 0.000000 5.097800 5.704741 5.408949 4.394247 5.232348 5.095982 6.728198 6.611927 7.178717 2.851488 5.261663 2.450963 2.451389 1.413436 1.413830 0.000000 3.435988 2.445149 3.300569 2.204472 1.103898 2.812709 2.169706 3.356630 2.779852 2.823202 2.132506 2.760175 4.209375 4.110003 5.195371 5.162787 0.000000 3.370635 4.969918 4.991101 2.174467 2.833148 1.108036 3.421718 2.192467 2.856139 2.714246 4.222998 3.001582 3.776403 4.183495 4.769517 4.944524 2.644224 0.000000 2.602924 5.773805 5.035906 2.158070 3.497769 1.105465 3.972379 2.192529 3.512604 2.729569 4.684513 3.662354 3.167009 4.681084 4.303255 4.953846 3.820613 1.780373 0.000000 2.631886 3.759165 3.038491 2.832080 2.187014 3.365450 1.105915 2.808571 2.179935 4.270726 2.747108 5.104753 5.143530 6.464213 6.494025 7.067332 3.080849 4.071721 4.165396 0.000000 3.977703 3.078582 3.571494 3.538052 2.190509 3.990490 1.106410 3.511814 2.194384 4.768640 2.736471 5.130241 5.945657 6.495606 7.156802 7.399305 2.489178 4.255252 5.024482 1.790333 0.000000 3.932008 6.347589 6.025269 3.525048 3.983373 2.179678 3.509131 1.106948 2.190550 4.706844 5.431660 5.374003 5.519817 6.612615 6.730777 7.214532 4.168218 2.500601 2.541397 3.824450 4.357947 0.000000 2.614104 5.732712 4.856367 2.847503 3.401294 2.167799 2.818282 1.105742 2.178081 4.255187 4.578397 5.277793 4.875765 6.560062 6.239944 6.977290 4.044165 3.091507 2.480698 2.627959 3.830020 1.784999 0.000000 4.292916 5.373671 5.353663 4.016174 3.509429 3.511635 2.177870 2.190519 1.106790 5.482494 4.686750 6.064709 6.530896 7.466763 7.849499 8.264224 3.786300 3.866668 4.355802 2.502264 2.524731 2.541402 2.501727 0.000000 4.294742 4.660920 5.169334 3.424384 2.819334 2.840706 2.182268 2.186697 1.110221 4.609354 4.201293 4.833854 5.858758 6.191305 7.020486 7.169548 2.592825 2.698299 3.859368 3.094830 2.508731 2.506488 3.095691 1.780565 0.000000 1.000398 3.884102 1.981392 2.007681 2.566895 3.272874 3.151971 3.771815 4.084802 2.733832 2.503528 3.968225 2.967970 5.020227 4.272209 5.150193 3.593063 4.131601 3.552580 2.695188 3.986481 4.823477 3.442103 4.798530 4.830757 0.000000 4.207166 3.432721 4.215876 2.820239 2.772920 3.370007 4.174781 4.568521 4.540263 2.191144 3.305119 1.096294 3.440841 2.163988 3.914485 3.433823 2.116421 2.835488 3.980589 4.934876 4.599587 5.194096 5.299684 5.628490 4.212550 4.390301 0.000000 2.382783 5.459994 3.969533 2.723943 4.095118 3.510027 5.118129 4.677309 5.567024 2.164575 4.294771 3.424795 1.094518 3.914028 2.185235 3.447447 4.713529 4.145534 3.102174 4.965822 6.068308 5.427192 4.522368 6.454822 6.073263 2.583963 4.340496 0.000000 5.912343 5.162564 5.774373 4.766274 5.071898 5.333997 6.571604 6.752693 6.963135 3.451263 5.192595 2.175486 3.915657 1.096099 3.436243 2.179613 4.560574 4.795664 5.548271 7.208189 7.003574 7.286329 7.398764 8.064062 6.639688 5.986064 2.481293 5.010073 0.000000 4.813275 6.703929 5.619320 4.731935 5.922754 5.444329 7.234129 6.850973 7.697946 3.449256 5.894448 3.914544 2.174973 3.435670 1.096122 2.179137 6.228396 5.687226 4.974235 7.257072 8.071114 7.477090 6.889019 8.688190 7.975226 4.844580 5.010601 2.515964 4.345276 0.000000 4.876751 0.996823 2.383981 4.415605 3.286771 5.746747 4.095442 6.237797 5.500331 4.536195 1.964961 4.456061 5.409730 5.259030 6.088328 6.026700 3.423793 5.882568 6.555976 4.377350 3.827955 7.246355 6.492940 6.204439 5.618593 4.247276 4.193576 5.839909 5.592288 6.931598 0.000000 6.158803 6.589022 6.360491 5.489997 6.296620 6.149979 7.806970 7.677316 8.254741 3.947334 6.251440 3.444876 3.445571 2.181922 2.183192 1.095848 6.177179 5.945512 5.953644 8.151841 8.448048 8.238883 8.047763 9.344705 8.205092 6.177706 4.336258 4.356315 2.514858 2.515371 6.831962 0.000000 0.7823586 0.4223683 0.3492826 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7744 LenP2D= 26124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.61D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 191 191 191 191 191 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.348139923759 -729.360760549969 -0.012620626211 -729.594154648727 -0.233394098757 -729.404271871163 0.189882777564 -729.690697756237 -0.286425885074 -729.712493360507 -0.021795604270 -729.713541735455 -0.001048374948 -729.713598237880 -0.000056502425 -729.713606638606 -0.000008400726 -729.713704541542 -0.000097902936 -729.713704722237 -0.000000180695 -729.713704973358 -0.000000251121 -729.713705084174 -0.000000110816 -729.713705116382 -0.000000032208 -729.713705117727 -0.000000001345 -729.713705117983 -0.000000000255 -729.713705118009 -0.000000000026 -729.713705118 17 7.271021289351e+02 -4.013889890780e+03 1.401948904727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.38279024e-01 -3.76626571e-01 9.73101854e-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 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 0.029290842 0.001030731 -0.022998841 0.011184797 0.009435252 0.030155599 -0.006239183 0.025111170 -0.036425692 -0.005456484 -0.011169104 0.007984486 -0.003180514 0.000880767 0.012121143 -0.001376324 -0.005178645 0.004323850 -0.007602495 -0.000145274 0.002699776 -0.001390417 -0.003602825 0.004622347 -0.004043462 -0.000922698 0.000629639 -0.030278305 0.000925938 -0.013920167 -0.001488480 -0.029999834 0.009106746 0.001141878 -0.002424797 0.011741116 0.005885228 0.003825208 -0.015038324 0.003047948 -0.001939700 0.010086947 0.007217700 0.001681299 -0.005074972 0.014294951 0.001048418 0.001191795 0.003019226 -0.000627813 0.003133539 0.002957349 -0.000243738 0.006685600 0.007047014 0.000110093 -0.003398374 0.000116263 0.002796441 -0.007731319 -0.001337086 0.005252043 0.002960862 -0.001395456 -0.006526300 0.000059220 -0.002264805 0.000185972 -0.008959082 -0.007443977 -0.000018405 0.000000733 0.001319375 -0.001469628 0.007439214 -0.015557251 0.000934504 -0.001767181 -0.005616412 -0.001239801 0.004482298 -0.008723663 -0.000274116 -0.001995788 0.002426509 -0.001011217 0.006093663 0.003876470 0.001503536 -0.005188533 0.003626952 0.011685933 -0.004273206 0.006941813 0.000386591 0.001252905 0.036425692 0.009757218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.738384818682 -729.738407976644 -0.000023157962 -729.738407703634 0.000000273011 -729.738408089791 -0.000000386158 -729.738408122022 -0.000000032230 -729.738408127891 -0.000000005869 -729.738408128058 -0.000000000166 -729.738408128070 -0.000000000012 -729.738408128068 0.000000000002 -729.738408128 9 7.261027546840e+02 -3.980814464648e+03 1.385959457404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 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 -18.824638 -18.781629 -18.745659 -10.049593 -9.967610 -9.928912 -9.911362 -9.905569 -9.905104 -9.905002 -9.904020 -9.903322 -9.897905 -9.896047 -9.892621 -9.887177 -1.031241 -0.950665 -0.920125 -0.776896 -0.758345 -0.698972 -0.695354 -0.671142 -0.652923 -0.604444 -0.561797 -0.553318 -0.539617 -0.521618 -0.496936 -0.467838 -0.461893 -0.437751 -0.430213 -0.415548 -0.412096 -0.399004 -0.390607 -0.389636 -0.370250 -0.368471 -0.357640 -0.351133 -0.342490 -0.340187 -0.318353 -0.314992 -0.306794 -0.301667 -0.290839 -0.287907 -0.282546 -0.273572 -0.267959 -0.239982 -0.224020 -0.221654 -0.212300 -0.066269 -0.037523 -0.033664 0.028428 0.065917 0.082974 0.094058 0.098197 0.102497 0.112164 0.115183 0.128184 0.132427 0.135827 0.137037 0.142576 0.159627 0.163249 0.172111 0.174472 0.180283 0.185345 0.190305 0.193900 0.199637 0.209989 0.218188 0.220169 0.227137 0.236053 0.245588 0.257306 0.263964 0.272683 0.280870 0.282851 0.294968 0.309077 0.310748 0.315519 0.339325 0.343388 0.347148 0.358275 0.363116 0.370500 0.372437 0.386853 0.396032 0.402121 0.407948 0.411768 0.423028 0.426025 0.433272 0.445118 0.456480 0.461538 0.468066 0.486956 0.493446 0.497315 0.504704 0.519160 0.536311 0.550504 0.586205 0.586926 0.594028 0.619330 0.625034 0.634287 0.654594 0.667758 0.696863 0.714784 0.725677 0.740175 0.761953 0.776497 0.821748 0.835379 0.857902 0.867275 0.879066 0.893515 0.909733 0.928131 0.949191 0.967448 0.968946 0.975010 0.996862 1.036234 1.041993 1.061725 1.083725 1.086518 1.104588 1.121146 1.141755 1.157704 1.171635 1.183340 1.198319 1.205122 1.267592 1.279901 1.303015 1.355993 1.386939 1.424407 1.465551 1.519387 1.621252 1.735190 1.801266 22.320523 22.418369 22.525962 22.560615 22.574244 22.612890 22.635371 22.663288 22.678268 22.687384 22.691841 22.721826 22.787468 41.448241 41.535247 41.593232 29.115788 29.116956 29.117199 15.956560 15.959986 15.955431 15.953860 15.955449 15.957349 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 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0.224717 0.381349 0.227473 0.00000 -1.23557408e-01 1.91447079e-01 9.36106680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3141 0.4866 2.3793 2.4488 -87.2050 -91.6461 -95.3858 0.4541 -2.2670 2.5886 4.2073 -0.2338 -3.9735 0.4541 -2.2670 2.5886 44.9800 52.2441 -10.1054 -5.4775 3.5430 -3.4585 24.9805 2.6923 13.3729 3.7795 -2611.3896 -981.3664 -631.5414 -11.2867 36.1581 1.5633 14.4479 34.8850 -93.4123 -700.6425 -551.0033 -313.2718 -18.5402 2.4697 -2.2520 0 -729.7384081 4.737E-9 1.687E-5 3.1280302,-0.1738462,-2.9541841,0.3376279,-1.6854695,1.9245254 C01 [X(C13H16O3)] -0.1235574 0.1914471 0.9361067 @ -0.000006013 -0.000046577 -0.000008229 0.000008530 -0.000003164 0.000029059 -0.000001539 0.000028739 -0.000023676 0.000054017 -0.000027030 -0.000000152 -0.000034689 -0.000014083 0.000036118 0.000003394 -0.000024434 -0.000018756 -0.000033694 0.000043988 0.000001434 0.000007635 -0.000009362 -0.000006890 0.000025472 0.000030087 -0.000004024 -0.000007504 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AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,15.1/rA:32OOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s5;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000068776 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,15.1/rA:32OOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s5;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7105.inp" -scrdir="/scratch/" chk=000068776-Freq.chk nprocshared=8 mem=31GB #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 000068776 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 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 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 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 (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| 0.000290 0.000075 0.128228 0.030510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.324473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.0138081237 192 448 192 59 59 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 32 32 32 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,15.1/rA:32OOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s5;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.342537 0.000000 2.807711 2.313047 0.000000 1.473368 3.681813 2.964260 0.000000 2.483982 2.422533 2.473322 1.573245 0.000000 2.406924 4.899160 4.447791 1.551977 2.552410 0.000000 2.972796 3.297233 3.246173 2.584118 1.561269 2.983489 0.000000 2.934746 5.375733 4.928552 2.574867 2.986391 1.543819 2.546777 0.000000 3.540081 4.612989 4.644056 3.012805 2.550342 2.551024 1.544757 1.545221 0.000000 2.482107 3.933145 3.365955 1.543955 2.587205 2.530595 3.963981 3.922291 4.425899 0.000000 2.974836 1.393016 1.259637 2.537259 1.514507 3.895476 2.516330 4.382182 3.882965 3.042367 0.000000 3.802528 3.827688 4.044577 2.592692 3.046185 3.312432 4.540025 4.705248 4.962115 1.419461 3.424251 0.000000 2.801025 4.991312 3.919746 2.557732 3.811882 3.412533 5.074081 4.784935 5.538291 1.417776 4.011350 2.438599 0.000000 4.929934 4.807875 5.024817 3.889692 4.420814 4.549131 5.939121 6.017257 6.361993 2.462523 4.567921 1.413048 2.819581 0.000000 4.204439 5.777461 4.924152 3.865435 4.978983 4.621558 6.356138 6.078833 6.820345 2.460441 5.022706 2.818440 1.412260 2.440430 0.000000 5.097799 5.704741 5.408949 4.394246 5.232347 5.095982 6.728198 6.611926 7.178717 2.851488 5.261663 2.450963 2.451389 1.413436 1.413830 0.000000 3.435988 2.445149 3.300569 2.204472 1.103898 2.812709 2.169706 3.356630 2.779852 2.823202 2.132505 2.760175 4.209374 4.110003 5.195370 5.162787 0.000000 3.370636 4.969918 4.991101 2.174467 2.833148 1.108037 3.421719 2.192467 2.856139 2.714247 4.222999 3.001582 3.776403 4.183495 4.769516 4.944523 2.644224 0.000000 2.602924 5.773805 5.035906 2.158070 3.497768 1.105465 3.972380 2.192529 3.512604 2.729568 4.684513 3.662354 3.167009 4.681084 4.303254 4.953845 3.820613 1.780373 0.000000 2.631886 3.759166 3.038491 2.832081 2.187014 3.365450 1.105916 2.808571 2.179935 4.270726 2.747109 5.104754 5.143530 6.464213 6.494025 7.067332 3.080849 4.071722 4.165396 0.000000 3.977703 3.078582 3.571494 3.538053 2.190510 3.990491 1.106410 3.511814 2.194385 4.768640 2.736472 5.130242 5.945657 6.495606 7.156802 7.399305 2.489179 4.255252 5.024482 1.790334 0.000000 3.932008 6.347589 6.025269 3.525047 3.983372 2.179677 3.509132 1.106948 2.190549 4.706843 5.431660 5.374002 5.519816 6.612616 6.730777 7.214531 4.168218 2.500600 2.541396 3.824450 4.357948 0.000000 2.614104 5.732713 4.856367 2.847503 3.401294 2.167799 2.818283 1.105742 2.178081 4.255187 4.578397 5.277794 4.875765 6.560063 6.239945 6.977290 4.044165 3.091507 2.480698 2.627959 3.830021 1.784999 0.000000 4.292917 5.373672 5.353663 4.016175 3.509429 3.511635 2.177870 2.190519 1.106790 5.482494 4.686750 6.064709 6.530896 7.466764 7.849498 8.264224 3.786300 3.866669 4.355803 2.502265 2.524732 2.541402 2.501727 0.000000 4.294742 4.660921 5.169334 3.424384 2.819334 2.840706 2.182268 2.186697 1.110221 4.609354 4.201294 4.833854 5.858758 6.191306 7.020486 7.169548 2.592826 2.698299 3.859368 3.094830 2.508732 2.506488 3.095691 1.780566 0.000000 1.000398 3.884102 1.981392 2.007681 2.566895 3.272874 3.151972 3.771815 4.084802 2.733831 2.503527 3.968226 2.967969 5.020228 4.272209 5.150193 3.593062 4.131601 3.552579 2.695188 3.986481 4.823477 3.442104 4.798531 4.830757 0.000000 4.207167 3.432721 4.215876 2.820239 2.772920 3.370007 4.174782 4.568521 4.540263 2.191145 3.305120 1.096294 3.440841 2.163988 3.914485 3.433823 2.116422 2.835487 3.980589 4.934877 4.599588 5.194095 5.299684 5.628490 4.212550 4.390301 0.000000 2.382784 5.459994 3.969534 2.723943 4.095118 3.510028 5.118131 4.677310 5.567025 2.164575 4.294771 3.424796 1.094518 3.914029 2.185234 3.447447 4.713529 4.145535 3.102174 4.965822 6.068309 5.427192 4.522369 6.454823 6.073263 2.583963 4.340496 0.000000 5.912343 5.162564 5.774373 4.766274 5.071898 5.333998 6.571605 6.752694 6.963135 3.451264 5.192595 2.175486 3.915657 1.096099 3.436244 2.179613 4.560574 4.795664 5.548272 7.208189 7.003575 7.286329 7.398765 8.064062 6.639689 5.986064 2.481293 5.010074 0.000000 4.813276 6.703930 5.619320 4.731935 5.922754 5.444330 7.234130 6.850974 7.697946 3.449256 5.894448 3.914544 2.174974 3.435670 1.096122 2.179137 6.228396 5.687226 4.974235 7.257073 8.071115 7.477091 6.889020 8.688191 7.975226 4.844581 5.010602 2.515964 4.345276 0.000000 4.876751 0.996823 2.383981 4.415605 3.286771 5.746747 4.095442 6.237797 5.500331 4.536195 1.964961 4.456061 5.409729 5.259030 6.088328 6.026700 3.423792 5.882568 6.555976 4.377350 3.827955 7.246355 6.492941 6.204440 5.618593 4.247276 4.193577 5.839909 5.592288 6.931598 0.000000 6.158803 6.589023 6.360492 5.489997 6.296621 6.149979 7.806971 7.677317 8.254742 3.947334 6.251440 3.444876 3.445572 2.181922 2.183193 1.095849 6.177180 5.945512 5.953644 8.151842 8.448049 8.238883 8.047764 9.344705 8.205093 6.177706 4.336259 4.356316 2.514858 2.515371 6.831962 0.000000 C13H16O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,15.1/rA:32OOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s5;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7823585 0.4223683 0.3492826 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= 8256 NPrTT= 42000 LenC2= 7744 LenP2D= 26124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.61D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.394291536360 -729.397252403940 -0.002960867580 -729.625359343722 -0.228106939782 -729.543560125312 0.081799218410 -729.723093847531 -0.179533722219 -729.737752801922 -0.014658954391 -729.738349547843 -0.000596745921 -729.738465103197 -0.000115555354 -729.738472835902 -0.000007732705 -729.738540642816 -0.000067806914 -729.738540263463 0.000000379353 -729.738541014017 -0.000000750554 -729.738541053856 -0.000000039840 -729.738541079562 -0.000000025706 -729.738541082260 -0.000000002698 -729.738541082491 -0.000000000231 -729.738541082522 -0.000000000031 -729.738541083 17 7.261020893414e+02 -3.980813642464e+03 1.385959203916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379302. IVT= 132214 IEndB= 132214 NGot= 4160749568 MDV= 3988964699 LenX= 3988964699 LenY= 3988927394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256513. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 2.37D+02 6.14D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 7.04D+01 2.44D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 2.44D-01 6.48D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 8.82D-05 5.85D-04. 61 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 1.47D-08 1.41D-05. 4 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 1.49D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 7.56D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.152 -5.700 121.470 -2.750 -10.964 129.791 276.820 -8.891 190.433 -5.998 -39.148 285.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.500S Sat Jun 3 23:05:49 2017 -18.82464 -18.78162 -18.74567 -10.04960 -9.96762 -9.92892 -9.91137 -9.90558 -9.90512 -9.90501 -9.90402 -9.90333 -9.89791 -9.89606 -9.89262 -9.88718 -1.03124 -0.95066 -0.92013 -0.77690 -0.75835 -0.69897 -0.69536 -0.67115 -0.65292 -0.60444 -0.56180 -0.55332 -0.53962 -0.52162 -0.49694 -0.46785 -0.46190 -0.43775 -0.43022 -0.41555 -0.41210 -0.39901 -0.39061 -0.38964 -0.37025 -0.36847 -0.35764 -0.35113 -0.34249 -0.34018 -0.31836 -0.31499 -0.30679 -0.30167 -0.29084 -0.28791 -0.28254 -0.27357 -0.26796 -0.23998 -0.22402 -0.22166 -0.21230 -0.06627 -0.03752 -0.03367 0.02843 0.06591 0.08296 0.09405 0.09818 0.10250 0.11216 0.11517 0.12819 0.13243 0.13583 0.13702 0.14258 0.15963 0.16325 0.17211 0.17448 0.18028 0.18535 0.19031 0.19390 0.19964 0.20999 0.21819 0.22017 0.22714 0.23604 0.24554 0.25731 0.26396 0.27268 0.28086 0.28283 0.29497 0.30907 0.31074 0.31551 0.33932 0.34340 0.34715 0.35827 0.36310 0.37050 0.37242 0.38683 0.39603 0.40210 0.40794 0.41172 0.42303 0.42602 0.43324 0.44510 0.45645 0.46154 0.46806 0.48695 0.49342 0.49731 0.50469 0.51913 0.53630 0.55051 0.58619 0.58692 0.59401 0.61932 0.62502 0.63430 0.65463 0.66765 0.69687 0.71479 0.72568 0.74017 0.76194 0.77646 0.82173 0.83536 0.85788 0.86724 0.87904 0.89351 0.90971 0.92810 0.94919 0.96744 0.96893 0.97500 0.99685 1.03625 1.04199 1.06170 1.08372 1.08651 1.10459 1.12114 1.14174 1.15771 1.17164 1.18333 1.19831 1.20512 1.26758 1.27991 1.30302 1.35600 1.38695 1.42441 1.46556 1.51939 1.62125 1.73519 1.80125 22.32051 22.41836 22.52596 22.56061 22.57424 22.61288 22.63537 22.66328 22.67826 22.68738 22.69183 22.72182 22.78746 41.44824 41.53525 41.59322 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 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 -0.474466 -0.403713 -0.262008 0.147467 -0.249959 -0.480574 -0.428282 -0.392827 -0.398704 0.390515 0.181587 -0.388945 -0.404218 -0.248889 -0.223600 -0.244942 0.239726 0.216255 0.235186 0.229137 0.210026 0.198854 0.231962 0.210540 0.191414 0.360956 0.221730 0.278553 0.223690 0.224711 0.381354 0.227464 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 O O O C C C C C C C C C C C C C -0.113510 -0.022359 -0.262008 0.147467 -0.010233 -0.029133 0.010880 0.037989 0.003250 0.390515 0.181587 -0.167215 -0.125666 -0.025199 0.001111 -0.017478 0.00000 1.52907271e-01 4.29030456e-01 -8.48977639e-01 1.73151671e+02 -5.70029537e+00 1.21470386e+02 -2.75004717e+00 -1.09640918e+01 1.29791004e+02 -5.5750 0.0007 0.0007 0.0009 4.9932 14.6772 22.0234 49.0579 67.8105 1 2 3 4 5 6 7 8 9 10 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