Gaussian 09 GINC-KIMIK2027 CBGUSER 000180222 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16280.inp" -scrdir="/scratch/" chk=000180222.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180222 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 15 15 15 16 9 14 16 12 5 6 9 17 7 18 19 11 12 20 8 21 22 10 23 24 10 25 26 13 14 15 16 27 28 29 30 31 32 1.2115 1.3963 1.4016 1.2069 1.5358 1.5523 1.5333 1.1245 1.5317 1.1092 1.1094 1.4893 1.5475 1.1198 1.5326 1.1072 1.1066 1.5304 1.1087 1.1071 1.5132 1.1107 1.1091 1.4483 1.3759 1.498 1.3669 1.0781 1.0649 1.1055 1.1018 1.0937 1.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 14 5 5 5 6 6 9 4 4 4 7 7 18 4 4 4 11 11 12 5 5 5 8 8 21 7 7 7 10 10 23 1 1 4 8 8 8 9 9 25 6 6 13 3 3 6 11 11 16 2 2 11 12 12 12 29 29 30 2 2 13 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 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 16 6 9 17 9 17 17 7 18 19 18 19 19 11 12 20 12 20 20 8 21 22 21 22 22 10 23 24 23 24 24 4 10 10 9 25 26 25 26 26 13 14 14 6 15 15 16 27 27 11 28 28 29 30 31 30 31 31 13 32 32 105.9586 114.1178 110.3637 107.7268 108.5072 107.7422 108.2 112.8582 108.765 109.7776 109.7271 110.0625 105.3709 112.5026 107.885 108.6321 109.9033 108.3092 109.5746 110.7962 109.7846 110.0556 109.9583 110.323 105.8051 111.382 109.9139 110.2671 109.6509 109.6881 105.7855 120.6688 121.0958 118.1841 112.5178 110.2683 110.4022 109.3872 108.6499 105.3528 126.3391 127.1122 106.548 122.1243 122.4973 115.3492 106.7407 124.13 129.0975 110.3003 113.3155 136.3838 110.1074 110.9481 113.8537 105.9038 108.1112 107.5588 110.4522 113.0389 136.5088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 12 12 20 20 4 4 11 11 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 4 4 4 6 6 14 14 6 6 13 13 3 3 3 6 6 6 11 11 27 27 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 11 28 13 32 7 18 19 7 18 19 7 18 19 11 12 20 11 12 20 11 12 20 1 10 1 10 1 10 8 21 22 8 21 22 8 21 22 13 14 13 14 13 14 3 15 3 15 3 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 16 27 16 27 2 28 2 28 29 30 31 29 30 31 2 32 2 32 -0.1098 179.7242 0.1344 -179.7565 -72.8012 165.187 50.3738 49.6879 -72.3238 172.863 167.6192 45.6075 -69.2057 -41.8006 -163.1923 78.1013 -165.2988 73.3095 -45.3969 77.7702 -43.6215 -162.3278 138.8723 -43.7058 -95.4046 82.0173 21.2322 -161.3459 -58.3465 -179.9909 63.9397 63.1222 -58.5222 -174.5916 178.6368 56.9925 -59.0769 -72.0784 107.5541 48.155 -132.2126 167.8328 -12.5347 78.0398 -100.0412 -44.9538 136.9652 -163.8574 18.0616 57.3212 -64.4113 179.344 178.8635 57.131 -59.1137 -64.8089 173.4585 57.2139 -49.705 -172.1279 71.8653 72.18 -50.2428 -166.2497 -172.0622 65.515 -50.4919 -138.1438 -15.2256 99.2939 44.4459 167.3641 -78.1164 179.7309 -2.1586 0.0367 178.1471 -179.6444 0.5766 0.0467 -179.7323 -100.299 16.6123 138.1111 77.774 -165.3146 -43.8158 -0.1068 179.7473 -178.0914 1.7627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7744 LenP2D= 26219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.13D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00184 0.00472 0.00502 0.00585 0.00663 0.00828 0.01478 0.01725 0.01943 0.02058 0.02269 0.02319 0.02354 0.02789 0.03483 0.03937 0.04168 0.04304 0.04482 0.04837 0.04890 0.05204 0.05291 0.05473 0.05554 0.05706 0.05938 0.06146 0.07044 0.07127 0.07316 0.08059 0.08091 0.08499 0.08607 0.09255 0.10651 0.12127 0.14435 0.14687 0.15188 0.15631 0.15914 0.16004 0.16039 0.16069 0.16835 0.18307 0.20401 0.21028 0.22465 0.23516 0.24850 0.25024 0.25103 0.25339 0.26958 0.27939 0.28329 0.28443 0.28951 0.29205 0.30550 0.30862 0.31331 0.31831 0.32525 0.32684 0.32697 0.32735 0.32826 0.32905 0.32923 0.32975 0.33071 0.33468 0.33595 0.34449 0.34640 0.36365 0.37387 0.37798 0.38520 0.42356 0.44156 0.48258 0.51252 0.83361 1.00290 RFO step: Lambda=-9.32164172D-08. 1 2 3 0.00124632 0.00000105 0.00000000 0.00000071 0.00000030 0.00000030 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 A60 A61 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 2.38295 2.65738 2.66444 2.37526 2.93906 2.99600 2.90860 2.09036 2.92061 2.09564 2.08832 2.86015 2.94140 2.08910 2.91962 2.09093 2.09590 2.93686 2.09401 2.09059 2.89187 2.08549 2.09972 2.75168 2.61955 2.86751 2.60909 2.05549 2.05341 2.09359 2.07999 2.09119 2.05216 1.85274 1.97952 1.92179 1.91913 1.90714 1.85722 1.87527 1.97745 1.88352 1.90565 1.89769 1.93232 1.86307 1.96258 1.89099 1.90700 1.91276 1.89341 1.89612 1.93543 1.91104 1.92381 1.91888 1.91597 1.85715 1.93916 1.90816 1.93538 1.90352 1.90966 1.86630 2.12432 2.12191 2.03695 1.95478 1.95387 1.89258 1.89182 1.89309 1.87519 2.22021 2.20644 1.85650 2.10080 2.13756 2.04483 1.86818 2.19554 2.21892 1.92610 2.01663 2.34046 1.91398 1.92858 1.92904 1.90291 1.87048 1.91779 1.92126 2.01457 2.34731 0.00059 3.14042 -0.00016 -3.13292 -1.26027 2.92079 0.90203 0.88288 -1.21926 3.04517 2.94594 0.84381 -1.17495 -0.83822 -2.95500 1.26517 -2.98943 1.17698 -0.88604 1.27397 -0.84280 -2.90582 2.32076 -0.82407 -1.77733 1.36102 0.23088 -2.91396 -0.99149 -3.11199 1.13391 1.10258 -1.01792 -3.05521 -3.13914 1.02355 -1.01374 -1.15157 1.97947 0.95272 -2.19943 3.02041 -0.13174 1.09660 -2.04307 -1.05064 2.09288 -3.11665 0.02686 0.98256 -1.11925 3.11041 3.09844 0.99664 -1.05689 -1.14742 3.03395 0.98043 -0.90481 -3.03389 1.18359 1.19974 -0.92934 -2.99505 -3.04757 1.10654 -0.95917 -2.29356 -0.12936 1.90153 0.85127 3.01546 -1.23683 3.13339 -0.04194 0.00064 3.10851 -3.13360 0.01021 -0.00076 -3.14014 -2.03850 0.05963 2.18627 1.10113 -3.08392 -0.95729 -0.00030 3.13011 -3.10757 0.02283 -0.00007 -0.00004 -0.00003 0.00001 -0.00003 0.00008 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 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0.00004 0.00003 0.00002 -0.00004 -0.00005 -0.00002 0.00000 -0.00009 -0.00004 0.00004 -0.00004 0.00005 -0.00008 0.00001 -0.00003 -0.00007 0.00000 -0.00003 -0.00006 -0.00005 -0.00007 -0.00003 -0.00003 -0.00006 0.00002 -0.00013 0.00024 0.00004 0.00000 0.00009 -0.00003 -0.00001 -0.00010 0.00004 -0.00010 -0.00023 0.00032 -0.00007 0.00003 0.00000 -0.00004 0.00006 0.00000 0.00003 -0.00006 -0.00006 -0.00002 -0.00001 0.00000 0.00010 -0.00002 0.00004 -0.00005 0.00001 0.00009 -0.00005 -0.00004 0.00004 0.00001 -0.00005 0.00010 -0.00003 -0.00007 -0.00004 -0.00010 0.00013 0.00000 0.00001 -0.00001 0.00008 -0.00003 -0.00005 0.00000 -0.00009 0.00011 -0.00008 -0.00003 0.00008 0.00006 -0.00004 -0.00002 0.00012 -0.00011 -0.00009 -0.00001 0.00002 0.00003 0.00010 0.00000 0.00001 0.00008 0.00024 0.00026 0.00033 -0.00043 -0.00079 -0.00064 -0.00038 -0.00074 -0.00060 -0.00061 -0.00097 -0.00082 -0.00002 -0.00001 -0.00006 -0.00006 -0.00007 -0.00007 0.00006 0.00008 0.00014 0.00006 0.00008 0.00014 -0.00008 -0.00006 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-0.00081 -0.00060 -0.00106 -0.00091 -0.00007 0.00010 -0.00010 0.00007 -0.00018 -0.00001 0.00018 0.00014 0.00015 0.00023 0.00018 0.00019 0.00009 0.00005 0.00006 0.00005 -0.00041 0.00011 -0.00034 0.00056 0.00011 0.00226 0.00234 0.00219 0.00228 0.00180 0.00189 0.00010 0.00008 0.00012 0.00009 0.00008 0.00011 0.00009 0.00008 0.00011 -0.00027 -0.00022 -0.00008 -0.00028 -0.00024 -0.00009 -0.00027 -0.00022 -0.00008 0.00034 0.00027 0.00030 0.00017 0.00010 0.00014 0.00049 -0.00007 0.00087 0.00031 -0.00017 0.00041 -0.00055 0.00004 -0.00149 -0.00146 -0.00150 -0.00158 -0.00155 -0.00159 -0.00088 -0.00036 -0.00031 0.00020 2.38292 2.65727 2.66434 2.37531 2.93903 2.99656 2.90836 2.09037 2.92058 2.09565 2.08832 2.86013 2.94106 2.08913 2.91964 2.09094 2.09589 2.93689 2.09401 2.09059 2.89185 2.08550 2.09971 2.75160 2.61961 2.86741 2.60915 2.05547 2.05338 2.09360 2.07999 2.09120 2.05213 1.85263 1.97947 1.92190 1.91909 1.90708 1.85711 1.87544 1.97752 1.88354 1.90567 1.89766 1.93234 1.86297 1.96246 1.89082 1.90665 1.91328 1.89343 1.89624 1.93540 1.91102 1.92384 1.91894 1.91594 1.85713 1.93907 1.90817 1.93540 1.90357 1.90971 1.86626 2.12437 2.12188 2.03694 1.95472 1.95384 1.89252 1.89183 1.89331 1.87511 2.22032 2.20639 1.85643 2.10083 2.13739 2.04496 1.86812 2.19555 2.21894 1.92622 2.01654 2.34041 1.91422 1.92856 1.92914 1.90282 1.87032 1.91771 1.92137 2.01448 2.34729 0.00061 3.13998 0.00039 -3.13277 -1.26048 2.92056 0.90190 0.88263 -1.21952 3.04501 2.94593 0.84378 -1.17487 -0.83866 -2.95590 1.26442 -2.98993 1.17602 -0.88685 1.27337 -0.84386 -2.90673 2.32069 -0.82397 -1.77743 1.36109 0.23070 -2.91396 -0.99131 -3.11185 1.13406 1.10281 -1.01773 -3.05501 -3.13905 1.02359 -1.01368 -1.15153 1.97906 0.95282 -2.19977 3.02097 -0.13162 1.09886 -2.04073 -1.04844 2.09515 -3.11485 0.02875 0.98265 -1.11917 3.11052 3.09854 0.99672 -1.05678 -1.14733 3.03404 0.98054 -0.90508 -3.03411 1.18351 1.19946 -0.92957 -2.99514 -3.04784 1.10631 -0.95925 -2.29322 -0.12909 1.90184 0.85144 3.01557 -1.23669 3.13387 -0.04201 0.00151 3.10882 -3.13377 0.01062 -0.00131 -3.14011 -2.03998 0.05818 2.18476 1.09956 -3.08547 -0.95888 -0.00118 3.12974 -3.10788 0.02303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000015 0.007858 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.738402e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 15 15 15 16 9 14 16 12 5 6 9 17 7 18 19 11 12 20 8 21 22 10 23 24 10 25 26 13 14 15 16 27 28 29 30 31 32 1.261 1.4062 1.41 1.2569 1.5553 1.5854 1.5392 1.1062 1.5455 1.109 1.1051 1.5135 1.5565 1.1055 1.545 1.1065 1.1091 1.5541 1.1081 1.1063 1.5303 1.1036 1.1111 1.4561 1.3862 1.5174 1.3807 1.0877 1.0866 1.1079 1.1007 1.1066 1.086 -DE/DX = -0.0001|-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 A60 A61 14 5 5 5 6 6 9 4 4 4 7 7 18 4 4 4 11 11 12 5 5 5 8 8 21 7 7 7 10 10 23 1 1 4 8 8 8 9 9 25 6 6 13 3 3 6 11 11 16 2 2 11 12 12 12 29 29 30 2 2 13 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 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 16 6 9 17 9 17 17 7 18 19 18 19 19 11 12 20 12 20 20 8 21 22 21 22 22 10 23 24 23 24 24 4 10 10 9 25 26 25 26 26 13 14 14 6 15 15 16 27 27 11 28 28 29 30 31 30 31 31 13 32 32 106.1543 113.4181 110.1106 109.9582 109.2712 106.411 107.4453 113.2998 107.9179 109.1856 108.7297 110.7137 106.7461 112.4476 108.3459 109.2633 109.593 108.4845 108.6395 110.8917 109.4947 110.226 109.9439 109.777 106.4067 111.1055 109.3296 110.8891 109.0635 109.4153 106.931 121.7144 121.5766 116.7088 112.0004 111.9485 108.4367 108.3933 108.4662 107.4403 127.2087 126.4195 106.3697 120.3671 122.4729 117.1599 107.0386 125.795 127.1347 110.3573 115.5443 134.0983 109.6629 110.4997 110.5258 109.0286 107.1707 109.8812 110.0801 115.4263 134.491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 12 12 20 20 4 4 11 11 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 4 4 4 6 6 14 14 6 6 13 13 3 3 3 6 6 6 11 11 27 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 11 28 13 32 7 18 19 7 18 19 7 18 19 11 12 20 11 12 20 11 12 20 1 10 1 10 1 10 8 21 22 8 21 22 8 21 22 13 14 13 14 13 14 3 15 3 15 3 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 16 27 16 27 2 28 2 28 29 30 31 29 30 31 2 32 2 0.0337 179.9329 -0.0093 -179.5028 -72.2079 167.3488 51.6822 50.5851 -69.8582 174.4753 168.79 48.3467 -67.3198 -48.0264 -169.3089 72.4889 -171.2816 67.4359 -50.7663 72.9934 -48.2891 -166.4914 132.9696 -47.216 -101.8337 77.9807 13.2282 -166.9574 -56.8083 -178.3039 64.968 63.1733 -58.3223 -175.0504 -179.8595 58.6449 -58.0832 -65.9803 113.4151 54.5866 -126.018 173.0567 -7.5479 62.8306 -117.0594 -60.197 119.9129 -178.571 1.539 56.2963 -64.1284 178.2132 177.5277 57.103 -60.5554 -65.7425 173.8327 56.1744 -51.8418 -173.8291 67.8144 68.7401 -53.2471 -171.6036 -174.6129 63.3999 -54.9566 -131.4113 -7.412 108.9497 48.774 172.7733 -70.865 179.5298 -2.4028 0.0369 178.1043 -179.5419 0.5848 -0.0438 -179.9171 -116.7972 3.4168 125.2638 63.0903 -176.6957 -54.8487 -0.0169 179.3418 -178.0507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.854349 0.000000 3.881420 4.803221 0.000000 2.390393 4.602048 3.115900 0.000000 3.554239 4.397464 4.422950 1.535843 0.000000 3.245389 3.721230 2.416133 1.552285 2.591666 0.000000 4.106560 4.806541 5.473404 2.555907 1.531727 3.234626 0.000000 3.561686 6.189338 5.980713 3.011568 2.522293 3.876262 1.532591 0.000000 1.211503 5.948013 3.875586 1.533347 2.519708 2.504357 2.921034 2.530994 0.000000 2.377226 6.381876 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0.63462 0.91954 0.88063 0.89581 0.23312 0.07585 0.18454 1.17430 0.81395 0.75018 0.39128 0.89197 0.86319 0.87230 -0.13913 0.06153 -0.08740 1.17461 0.81374 0.79609 0.32354 0.73902 0.92192 0.80835 0.08916 0.06051 0.04770 1.17431 0.81409 0.75154 0.52448 0.87081 0.88091 0.89965 0.03356 0.18890 0.22172 1.17437 0.81409 0.76222 0.53300 0.74549 0.90289 0.93094 0.11567 0.19129 0.20617 1.17416 0.81423 0.72652 0.72600 0.92862 0.92415 0.90687 0.22711 0.21862 0.18534 1.17443 0.81412 0.77246 0.47282 0.97074 0.82710 0.76304 0.16937 0.15233 0.10539 0.50556 0.21181 0.51335 0.27086 0.51071 0.24531 0.51182 0.24085 0.51398 0.26727 0.51653 0.27706 0.51320 0.27222 0.51461 0.27181 0.50719 0.24201 0.50877 0.25993 0.50881 0.18863 0.52322 0.19705 0.49932 0.21408 0.50569 0.23660 0.51139 0.25523 0.52015 0.21172 -1.1938 2.9818 2.2756 3.9363 -99.9539 -100.7555 -90.1967 -5.8619 -6.6936 -5.8181 -2.9852 -3.7868 6.7720 -5.8619 -6.6936 -5.8181 32.1497 -8.8824 -20.7388 -6.0539 14.8320 -18.5897 7.4018 -2.8045 8.8207 1.4474 -2591.3566 -1540.0150 -435.6670 -77.6106 -71.8040 -10.8797 -38.0446 57.9195 18.0037 -759.5387 -504.5142 -325.5280 -33.3848 15.8410 -3.8680 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:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.009249 0.000000 3.685490 4.983527 0.000000 2.449440 4.682288 3.031754 0.000000 3.592976 4.542664 4.427643 1.555282 0.000000 3.387654 3.758679 2.445559 1.585416 2.625343 0.000000 4.172796 5.036905 5.475341 2.590187 1.545519 3.269702 0.000000 3.600954 6.403635 5.877784 3.036359 2.545321 3.896170 1.544999 0.000000 1.261005 6.065023 3.672884 1.539164 2.536550 2.548197 2.960750 2.557150 0.000000 2.439864 6.523888 4.935589 2.613077 2.986081 3.289404 2.555686 1.554122 1.530310 0.000000 4.761538 2.292436 2.993223 2.576200 3.009953 1.513527 3.757422 4.822736 3.901484 4.581321 0.000000 3.350921 4.655961 1.256934 2.547500 3.951979 1.556522 4.704776 5.047130 3.052855 4.051123 2.508689 0.000000 5.445915 2.287134 3.057454 3.332458 3.708749 2.660175 4.789263 5.922458 4.786462 5.725533 1.456125 3.166640 0.000000 5.896516 1.406223 4.288412 3.653088 3.655404 2.589120 3.979644 5.217690 4.890093 5.226131 1.386207 3.672759 2.275879 0.000000 3.824109 5.616005 2.435261 3.672655 5.054253 2.623284 5.463430 5.527437 3.659033 4.290773 3.657256 1.517419 4.502691 4.521695 0.000000 6.744685 1.409962 4.352178 4.496734 4.539547 3.752855 5.428679 6.743132 5.978809 6.745509 2.281389 4.384380 1.380672 2.251386 5.573610 0.000000 2.545567 4.948892 2.618600 1.106171 2.194762 2.174422 3.530473 3.971470 2.147903 3.512779 2.888654 2.631416 3.159665 4.149135 3.958915 4.439125 0.000000 3.648362 5.435556 4.977730 2.170242 1.108963 3.550926 2.172354 2.798796 2.834775 3.372152 3.965393 4.689095 4.417070 4.682544 5.832782 5.268362 2.430504 0.000000 4.498969 3.685316 4.525871 2.183984 1.105093 2.796080 2.195006 3.510383 3.488890 3.999634 2.580295 4.167594 3.035972 3.056913 5.401112 3.647496 2.570066 1.776864 0.000000 3.685854 4.053121 3.320124 2.211819 2.970792 1.105507 3.059433 3.540580 2.706362 2.911709 2.138665 2.178267 3.520076 2.691609 2.620246 4.395296 3.080287 3.981290 3.268416 0.000000 5.134209 5.358816 6.432273 3.536608 2.180433 4.246282 1.106475 2.185757 3.974690 3.515355 4.476415 5.727027 5.369236 4.494021 6.539989 5.813657 4.351352 2.489424 2.519991 4.068373 0.000000 4.617589 4.456609 5.392688 2.887588 2.191798 2.986817 1.109103 2.185574 3.356693 2.845682 3.346516 4.469868 4.571172 3.290195 5.076062 5.082108 3.918839 3.096028 2.528971 2.503139 1.774162 0.000000 3.671148 7.104749 6.342506 3.429692 2.815418 4.602907 2.179054 1.108104 2.868650 2.183606 5.509408 5.674601 6.438530 6.015600 6.266426 7.301745 4.151751 2.613076 3.819590 4.440924 2.496847 3.095688 0.000000 4.499605 6.955947 6.774797 4.045204 3.512769 4.677945 2.197675 1.106290 3.503620 2.186828 5.555944 5.835527 6.756612 5.742576 6.121516 7.471121 5.032784 3.813395 4.364430 4.108833 2.541869 2.512880 1.779262 0.000000 2.542689 7.611174 5.592791 3.528526 3.965576 4.249742 3.524798 2.217055 2.150709 1.103591 5.617410 4.765511 6.726163 6.302920 4.799364 7.799056 4.277621 4.159224 5.023321 3.874429 4.371209 3.874052 2.506751 2.574726 0.000000 3.076496 6.185542 4.859881 2.945654 3.436155 3.050216 2.846391 2.177644 2.157222 1.111124 4.327127 3.781936 5.627208 4.810201 3.747012 6.566072 3.940621 4.088867 4.282289 2.345347 3.848394 2.687569 3.087659 2.470724 1.785368 0.000000 5.222410 3.340420 2.623549 3.413952 4.004140 3.025198 5.292632 6.280463 4.793838 5.958704 2.270722 3.149002 1.087718 3.325382 4.583227 2.214184 2.892130 4.510467 3.465322 4.049530 5.914903 5.247709 6.667124 7.213155 6.872939 5.992008 0.000000 6.260903 2.115656 5.048430 4.139238 4.013967 3.072282 3.911899 5.086186 5.162999 5.183069 2.280071 4.226954 3.355276 1.086619 4.796469 3.254290 4.837967 5.089981 3.559969 2.761259 4.368759 3.000513 5.995364 5.409227 6.238906 4.617414 4.387687 0.000000 3.253708 6.282411 3.128880 3.615989 4.968252 2.908999 5.186979 4.955341 3.155081 3.569449 4.216669 2.159002 5.210046 5.058032 1.107878 6.324998 4.048075 5.674239 5.522060 2.678813 6.289138 4.881388 5.672206 5.478062 3.902724 3.025912 5.296907 5.200646 0.000000 4.348398 6.343913 2.578650 4.510371 5.971284 3.558305 6.496504 6.515551 4.450469 5.206460 4.465008 2.164226 5.069845 5.382923 1.100682 6.150748 4.588332 6.672416 6.293714 3.698576 7.575532 6.157182 7.184901 7.136769 5.594763 4.734256 4.978812 5.737170 1.798347 0.000000 4.705533 5.265203 3.182023 4.189614 5.377596 2.860502 5.592324 5.782130 4.316813 4.683279 3.619531 2.169030 4.598869 4.163718 1.106610 5.454542 4.634357 6.287146 5.612088 2.564266 6.621820 4.996764 6.652559 6.239080 5.273728 3.926308 4.902519 4.263353 1.782091 1.806798 0.000000 7.690242 2.117095 5.148899 5.470432 5.440879 4.810620 6.375311 7.731629 6.975271 7.788224 3.360330 5.338950 2.277505 3.252234 6.534103 1.085955 5.297752 6.065402 4.478978 5.480041 6.661867 6.071942 8.233915 8.467160 8.838607 7.642585 2.799941 4.176854 7.334887 7.023112 6.417471 0.000000 0.7326151 0.4243639 0.3196489 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 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= 7734 LenP2D= 26070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.18D-03 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= 189 189 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.331875718828 -729.326124870537 0.005750848291 -729.575242459037 -0.249117588500 -729.638611898871 -0.063369439834 -729.663516902801 -0.024905003930 -729.664829789662 -0.001312886860 -729.665072225157 -0.000242435496 -729.665089690538 -0.000017465381 -729.665092737399 -0.000003046861 -729.665100078937 -0.000007341538 -729.665100172855 -0.000000093918 -729.665100325900 -0.000000153045 -729.665100439825 -0.000000113925 -729.665100451118 -0.000000011293 -729.665100451937 -0.000000000819 -729.665100451973 -0.000000000036 -729.665100451980 -0.000000000006 -729.665100452 17 7.269658948179e+02 -3.975741386767e+03 1.382332980000e+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. -4.69691043e-01 1.17312628e+00 8.95278436e-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 -0.033384954 -0.064934225 -0.027273519 0.003758390 0.002535309 0.001218050 0.039668316 -0.030829850 -0.056123639 -0.005049975 0.000898420 -0.019797942 0.007693140 0.008677144 -0.005889223 0.000514260 0.002048326 0.016353109 0.001310709 0.007893051 -0.000062796 -0.003659809 0.011088119 0.004446701 0.027491844 0.046953364 0.016583283 -0.011342580 0.000435430 0.007616468 0.002868562 -0.000207570 -0.000091057 -0.039019606 0.027876206 0.053256259 -0.005314398 -0.002167165 -0.001727911 0.005130756 0.000340357 -0.003234193 -0.005856960 -0.018883795 0.007045908 0.004300514 0.005775481 0.002866439 -0.003146495 0.001803341 0.009809500 -0.002040104 -0.000337803 0.001178127 -0.001869359 -0.001746884 0.000602028 0.002815643 -0.003798368 -0.007420572 -0.000102208 -0.000278054 -0.000360239 0.000081111 -0.000770558 0.001505034 0.001353549 -0.000866561 -0.000918049 -0.000262091 -0.000202542 0.000357202 0.004288567 -0.002404552 -0.001990319 0.002883879 0.001432355 0.000463575 0.002077541 -0.003035315 -0.005306757 -0.008226239 0.005473927 0.013714185 -0.001077752 0.002894831 -0.000299576 0.001966169 -0.000946335 -0.002285977 0.000136493 0.005924735 0.005235876 0.012013087 -0.000640818 -0.009469974 0.064934225 0.015437676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.679259226284 -729.679298336445 -0.000039110161 -729.679296161207 0.000002175238 -729.679298907142 -0.000002745936 -729.679393286895 -0.000094379752 -729.679393460313 -0.000000173418 -729.679393461865 -0.000000001552 -729.679393586482 -0.000000124618 -729.679393601772 -0.000000015289 -729.679393602615 -0.000000000844 -729.679393602664 -0.000000000048 -729.679393602680 -0.000000000016 -729.679393602666 0.000000000014 -729.679393603 13 7.261466169114e+02 -3.941633528130e+03 1.365804765996e+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. (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 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1.17420 0.81425 0.72715 0.72625 0.91684 0.92850 0.89336 0.20506 0.22814 0.18427 1.17447 0.81416 0.77161 0.47932 0.96665 0.82667 0.74783 0.15596 0.16949 0.08758 0.51031 0.20236 0.51292 0.27259 0.51210 0.24740 0.51693 0.25178 0.51379 0.26784 0.51527 0.28325 0.51309 0.27358 0.51441 0.27107 0.50959 0.24066 0.50890 0.27380 0.50623 0.20209 0.51284 0.21519 0.50234 0.24703 0.50516 0.23353 0.50386 0.25918 0.51064 0.22708 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 -0.187013 -0.202145 -0.199015 -0.195622 -0.458183 -0.397442 -0.405180 -0.385349 0.146728 -0.517072 0.419843 0.240845 -0.367553 -0.364292 -0.798034 -0.193714 0.287332 0.214496 0.240505 0.231287 0.218370 0.201484 0.213332 0.214519 0.249753 0.217302 0.291680 0.271964 0.250626 0.261311 0.236961 0.262278 0.00000 -1.27877423e-01 1.28006771e+00 1.21687838e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3250 3.2536 3.0930 4.5009 -99.7134 -100.9282 -91.0527 -7.2852 -8.7822 -8.0945 -2.4820 -3.6968 6.1788 -7.2852 -8.7822 -8.0945 43.6413 -4.0591 -10.7776 -1.4824 14.6882 -13.5855 14.7409 0.0787 15.3519 4.9581 -2693.5409 -1512.4791 -498.5594 -61.1316 -146.8118 4.2578 -45.1880 13.2553 17.5262 -762.7133 -536.6252 -336.8109 -39.9297 -2.5971 -2.4105 0 -729.6793936 2.774E-9 3.15E-5 -1.8452838,-2.7484758,4.5937596,-5.4163643,-6.5293137,-6.018038 C01 [X(C13H16O3)] -0.1278774 1.2800677 1.2168784 @ 0.000021190 0.000056247 0.000034706 0.000023684 0.000004301 0.000015342 0.000004471 -0.000014370 0.000008047 -0.000098577 0.000088339 -0.000065494 0.000005004 -0.000029821 0.000011731 0.000058837 -0.000132697 0.000056676 0.000002071 0.000002283 -0.000014558 0.000006472 0.000003704 -0.000002796 0.000020130 -0.000082661 -0.000016567 0.000023791 -0.000005766 0.000014699 0.000020040 -0.000041212 -0.000007199 -0.000045644 0.000042361 0.000030552 -0.000058415 0.000010469 -0.000030810 0.000044299 0.000033088 -0.000074090 0.000033306 0.000038753 -0.000054395 -0.000019765 -0.000004372 0.000064810 0.000001835 -0.000004611 -0.000002437 0.000004590 0.000002252 -0.000005651 -0.000002431 -0.000001860 -0.000010853 -0.000010067 0.000013996 -0.000003913 0.000007242 -0.000000849 -0.000005898 0.000003123 0.000000718 -0.000001116 0.000000707 0.000004859 0.000001102 -0.000003427 0.000011120 -0.000002495 -0.000006698 0.000001558 0.000010229 -0.000012947 0.000017571 0.000000478 -0.000008411 -0.000003379 -0.000001161 0.000014432 0.000003262 -0.000012491 -0.000007668 0.000000388 0.000023554 -0.000009605 -0.000004188 0.000015533 -0.000008327 -0.000005213 0.000020464 -0.000003240 -0.000004271 0.000003998 204.13729999999993 AuxInfo=1/0/N:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000180222 EM64L-G09RevD.01 6-Oct-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:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17026.inp" -scrdir="/scratch/" chk=000180222-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 000180222 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| 0.000130 0.000033 0.006909 0.001955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.361902e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.0027641310 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:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.009249 0.000000 3.685490 4.983528 0.000000 2.449441 4.682288 3.031754 0.000000 3.592977 4.542663 4.427643 1.555282 0.000000 3.387654 3.758678 2.445559 1.585416 2.625342 0.000000 4.172796 5.036904 5.475341 2.590187 1.545519 3.269701 0.000000 3.600954 6.403635 5.877784 3.036359 2.545321 3.896170 1.544998 0.000000 1.261005 6.065023 3.672885 1.539165 2.536551 2.548198 2.960750 2.557150 0.000000 2.439864 6.523888 4.935589 2.613078 2.986082 3.289405 2.555686 1.554122 1.530310 0.000000 4.761537 2.292436 2.993223 2.576199 3.009952 1.513526 3.757422 4.822735 3.901484 4.581321 0.000000 3.350920 4.655961 1.256934 2.547499 3.951978 1.556522 4.704776 5.047130 3.052855 4.051123 2.508689 0.000000 5.445915 2.287134 3.057455 3.332458 3.708748 2.660175 4.789263 5.922457 4.786463 5.725533 1.456125 3.166640 0.000000 5.896517 1.406222 4.288412 3.653088 3.655404 2.589119 3.979644 5.217690 4.890094 5.226131 1.386207 3.672759 2.275879 0.000000 3.824109 5.616005 2.435261 3.672654 5.054253 2.623284 5.463429 5.527437 3.659033 4.290774 3.657255 1.517419 4.502691 4.521695 0.000000 6.744685 1.409963 4.352178 4.496734 4.539547 3.752855 5.428680 6.743132 5.978809 6.745509 2.281389 4.384380 1.380672 2.251386 5.573610 0.000000 2.545566 4.948892 2.618599 1.106171 2.194762 2.174422 3.530473 3.971470 2.147903 3.512779 2.888653 2.631415 3.159665 4.149135 3.958914 4.439125 0.000000 3.648363 5.435556 4.977730 2.170242 1.108963 3.550926 2.172354 2.798796 2.834774 3.372152 3.965392 4.689094 4.417070 4.682544 5.832782 5.268362 2.430503 0.000000 4.498969 3.685316 4.525871 2.183983 1.105093 2.796079 2.195007 3.510383 3.488890 3.999634 2.580294 4.167594 3.035972 3.056914 5.401111 3.647496 2.570065 1.776863 0.000000 3.685853 4.053121 3.320124 2.211819 2.970792 1.105507 3.059433 3.540580 2.706362 2.911709 2.138665 2.178267 3.520077 2.691610 2.620246 4.395297 3.080287 3.981289 3.268416 0.000000 5.134210 5.358815 6.432273 3.536608 2.180433 4.246282 1.106475 2.185757 3.974690 3.515355 4.476415 5.727026 5.369236 4.494021 6.539988 5.813657 4.351352 2.489425 2.519991 4.068373 0.000000 4.617589 4.456610 5.392688 2.887587 2.191798 2.986816 1.109103 2.185574 3.356693 2.845681 3.346516 4.469868 4.571172 3.290196 5.076061 5.082108 3.918839 3.096028 2.528971 2.503138 1.774161 0.000000 3.671149 7.104749 6.342506 3.429692 2.815419 4.602907 2.179054 1.108104 2.868650 2.183606 5.509407 5.674601 6.438530 6.015601 6.266426 7.301745 4.151751 2.613076 3.819590 4.440923 2.496848 3.095688 0.000000 4.499605 6.955947 6.774797 4.045203 3.512769 4.677945 2.197674 1.106290 3.503619 2.186827 5.555943 5.835526 6.756611 5.742577 6.121515 7.471121 5.032784 3.813395 4.364429 4.108833 2.541869 2.512879 1.779262 0.000000 2.542689 7.611174 5.592792 3.528527 3.965577 4.249743 3.524798 2.217056 2.150708 1.103592 5.617410 4.765512 6.726164 6.302921 4.799365 7.799056 4.277621 4.159224 5.023321 3.874429 4.371209 3.874051 2.506751 2.574726 0.000000 3.076496 6.185542 4.859881 2.945654 3.436155 3.050216 2.846391 2.177644 2.157222 1.111124 4.327127 3.781935 5.627207 4.810201 3.747012 6.566072 3.940621 4.088867 4.282289 2.345347 3.848393 2.687569 3.087659 2.470724 1.785368 0.000000 5.222409 3.340420 2.623549 3.413952 4.004139 3.025197 5.292631 6.280463 4.793838 5.958704 2.270722 3.149001 1.087718 3.325381 4.583226 2.214184 2.892129 4.510466 3.465322 4.049530 5.914902 5.247708 6.667124 7.213155 6.872939 5.992008 0.000000 6.260904 2.115656 5.048430 4.139238 4.013968 3.072282 3.911899 5.086187 5.163000 5.183070 2.280072 4.226955 3.355276 1.086619 4.796469 3.254290 4.837968 5.089981 3.559970 2.761260 4.368759 3.000514 5.995364 5.409227 6.238907 4.617415 4.387687 0.000000 3.253707 6.282411 3.128879 3.615989 4.968252 2.908999 5.186979 4.955341 3.155081 3.569449 4.216669 2.159002 5.210046 5.058031 1.107877 6.324998 4.048075 5.674238 5.522060 2.678813 6.289137 4.881388 5.672206 5.478062 3.902725 3.025912 5.296906 5.200647 0.000000 4.348398 6.343914 2.578651 4.510371 5.971285 3.558305 6.496504 6.515552 4.450470 5.206460 4.465009 2.164226 5.069846 5.382923 1.100683 6.150748 4.588332 6.672416 6.293714 3.698576 7.575532 6.157183 7.184901 7.136769 5.594764 4.734255 4.978812 5.737170 1.798347 0.000000 4.705533 5.265203 3.182024 4.189614 5.377596 2.860502 5.592324 5.782130 4.316813 4.683280 3.619531 2.169030 4.598869 4.163718 1.106610 5.454542 4.634357 6.287146 5.612088 2.564266 6.621820 4.996764 6.652559 6.239080 5.273728 3.926308 4.902518 4.263353 1.782091 1.806798 0.000000 7.690242 2.117095 5.148899 5.470431 5.440878 4.810619 6.375310 7.731629 6.975271 7.788223 3.360330 5.338950 2.277505 3.252233 6.534103 1.085954 5.297752 6.065402 4.478978 5.480041 6.661866 6.071941 8.233915 8.467159 8.838607 7.642584 2.799941 4.176854 7.334886 7.023112 6.417471 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:15,7,8,5,10,13,16,14,12,11,4,9,6,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1/rA:32O1OO1CCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s4;s8s9;s6;s3s6;s11;s2s11;s12;s2s13;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7326152 0.4243640 0.3196489 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= 7734 LenP2D= 26070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.18D-03 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= 189 189 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.348339701290 -729.281500178025 0.066839523264 -729.563713466885 -0.282213288860 -729.647202710901 -0.083489244015 -729.675484815014 -0.028282104113 -729.678780714868 -0.003295899854 -729.679267543905 -0.000486829037 -729.679291048898 -0.000023504993 -729.679295949977 -0.000004901079 -729.679388925015 -0.000092975038 -729.679387929910 0.000000995105 -729.679389311717 -0.000001381807 -729.679389326148 -0.000000014431 -729.679389351941 -0.000000025792 -729.679389352919 -0.000000000979 -729.679389353095 -0.000000000176 -729.679389353103 -0.000000000008 -729.679389353138 -0.000000000035 -729.679389353 18 7.261466382236e+02 -3.941633582423e+03 1.365804790716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256506. 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= 1.95D+02 4.54D+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= 5.07D+01 1.65D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 2.42D-01 6.06D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 1.58D-04 1.16D-03. 61 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 2.48D-08 1.84D-05. 4 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 1.74D-12 1.38D-07. 1 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 6.91D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 450 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.658 10.283 135.401 8.347 -9.162 121.291 253.536 35.877 234.025 9.181 -50.826 245.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2130.300S Fri Oct 6 07:19:47 2017 -18.83379 -18.76419 -18.76021 -10.00007 -9.99172 -9.95742 -9.95699 -9.93910 -9.92740 -9.92312 -9.91297 -9.91187 -9.90961 -9.90708 -9.90662 -9.90614 -1.02043 -0.96188 -0.95437 -0.77867 -0.74954 -0.71280 -0.68874 -0.68384 -0.66952 -0.63126 -0.56989 -0.54359 -0.53799 -0.52218 -0.49795 -0.47765 -0.46359 -0.43666 -0.42340 -0.41674 -0.40986 -0.40415 -0.39801 -0.39143 -0.39021 -0.37981 -0.37960 -0.36489 -0.35720 -0.35317 -0.34636 -0.33910 -0.32565 -0.32373 -0.31608 -0.30830 -0.29260 -0.28874 -0.28791 -0.24887 -0.22000 -0.20388 -0.19887 -0.07803 -0.07139 -0.03884 0.01770 0.04972 0.06735 0.07989 0.08399 0.09025 0.09746 0.10594 0.10844 0.12031 0.12125 0.12927 0.13000 0.13837 0.14746 0.15101 0.15407 0.15946 0.16820 0.17517 0.18210 0.18595 0.18881 0.19347 0.20506 0.20940 0.21865 0.22457 0.23402 0.24184 0.24490 0.25379 0.26360 0.26391 0.27796 0.28061 0.29247 0.30517 0.31202 0.31639 0.32653 0.33328 0.34943 0.35371 0.35921 0.37290 0.38666 0.39023 0.39412 0.40267 0.40503 0.41121 0.43036 0.43938 0.44744 0.45450 0.45747 0.47785 0.48984 0.49512 0.49711 0.51729 0.52657 0.53653 0.55785 0.56678 0.58241 0.61439 0.62222 0.63959 0.65367 0.66805 0.69027 0.72579 0.73454 0.76660 0.78734 0.79536 0.81885 0.82930 0.85132 0.86202 0.88671 0.89907 0.90484 0.93523 0.94278 0.95779 0.96635 1.01113 1.01755 1.03067 1.04584 1.06386 1.07822 1.09728 1.10788 1.12503 1.13151 1.15031 1.15962 1.16321 1.18277 1.19460 1.21902 1.26547 1.30439 1.36451 1.39296 1.40168 1.48844 1.68508 1.68667 1.72591 22.33551 22.44476 22.46596 22.49437 22.56016 22.60310 22.61377 22.61855 22.63823 22.65798 22.67253 22.69240 22.72299 41.46878 41.54111 41.55599 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 -0.187016 -0.202143 -0.199012 -0.195629 -0.458174 -0.397442 -0.405193 -0.385326 0.146734 -0.517092 0.419886 0.240838 -0.367575 -0.364301 -0.798031 -0.193720 0.287334 0.214495 0.240506 0.231284 0.218370 0.201483 0.213328 0.214516 0.249754 0.217306 0.291681 0.271964 0.250626 0.261311 0.236961 0.262280 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 -0.187016 -0.202143 -0.199012 0.091705 -0.003174 -0.166158 0.014661 0.042519 0.146734 -0.050032 0.419886 0.240838 -0.075895 -0.092338 -0.049133 0.068560 0.00000 1.37288691e-01 -1.27960756e+00 1.21631637e+00 1.57658466e+02 1.02827670e+01 1.35401390e+02 8.34696325e+00 -9.16196521e+00 1.21290925e+02 0.0001 0.0005 0.0007 5.5720 9.1819 12.1103 32.2128 38.0208 57.8913 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 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 31.3023 38.0029 57.7656 63.0333 88.0865 113.5178 126.0832 140.6537 169.0815 195.7408 245.6615 307.0717 317.5600 342.5408 356.4011 409.0016 440.4156 491.1874 538.0179 564.8369 586.8574 588.4511 652.4290 666.6430 720.6958 729.7868 758.7552 773.1907 799.8702 837.2710 848.3040 856.5795 878.3127 888.1618 918.8445 930.7309 959.1420 969.7009 978.7122 984.7694 1027.1028 1044.0133 1046.8357 1074.4451 1101.8084 1119.1090 1128.8378 1132.5745 1160.5857 1200.5161 1218.6915 1240.2280 1244.2955 1248.8413 1259.2913 1285.1594 1300.8805 1302.8490 1316.8016 1338.9575 1344.2574 1354.7169 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