Gaussian 09 GINC-KIMIK2072 CBGUSER 000269446 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:9,10,6,8,7,11,4,5,12,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5s6;s4;s3;s3;s8;s1s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23070.inp" -scrdir="/scratch/" chk=000269446.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269446 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 12 12 4 5 9 10 6 8 13 7 14 7 15 16 17 18 11 19 20 21 22 23 24 25 26 12 27 28 1.447 1.3803 1.2109 1.5621 1.5593 1.5266 1.5403 1.5504 1.5378 1.1118 1.5385 1.1109 1.5416 1.1014 1.1034 1.103 1.1037 1.5301 1.109 1.1104 1.0965 1.095 1.098 1.0947 1.0959 1.0957 1.5063 1.1152 1.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 9 3 3 3 6 6 8 1 1 1 3 3 7 4 4 4 7 7 15 5 5 5 6 6 17 4 4 4 11 11 19 3 3 3 21 21 22 3 3 3 24 24 25 8 8 8 12 12 27 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 5 9 10 9 10 10 6 8 13 8 13 13 3 7 14 7 14 14 7 15 16 15 16 16 6 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 2 11 11 125.4267 101.8527 114.9649 109.8634 113.1131 108.5818 108.2254 103.9237 113.1455 109.9465 111.3493 110.3814 108.0728 112.3545 111.9108 99.0217 106.4737 113.5596 113.624 106.2117 111.8736 110.3408 111.8621 110.7817 105.8481 106.5101 110.7588 110.5957 111.2644 112.1161 105.6732 114.9394 109.8939 108.5937 109.6973 108.0684 105.1713 113.0925 111.4817 111.0912 107.6336 105.6783 107.5281 112.4125 111.4142 111.0632 107.3883 107.3311 106.9587 115.8671 108.8489 110.497 107.3156 108.6828 105.0371 113.5266 122.4554 123.8939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 8 8 8 13 13 13 3 3 3 6 6 6 13 13 13 1 1 1 3 3 3 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 8 8 27 27 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 7 14 2 11 6 8 13 6 8 13 6 8 13 1 7 14 1 7 14 1 7 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 15 16 7 15 16 7 15 16 11 19 20 11 19 20 11 19 20 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 -54.9377 64.7913 -175.129 168.5204 -15.3845 38.6082 -82.3146 156.7515 161.3017 40.3789 -80.555 -76.3539 162.7233 41.7894 89.4146 -33.4303 -159.2215 -34.5353 -157.3803 76.8286 -154.6835 82.4716 -43.3196 -62.8847 58.5616 178.4743 53.5413 174.9876 -65.0997 173.8929 -64.6608 55.2519 55.2618 175.8578 -65.0127 -55.339 65.257 -175.6135 -178.4803 -57.8843 61.2452 -30.0522 -152.3691 90.0711 92.0687 -30.2483 -147.808 -147.8951 89.788 -27.7718 69.4667 -54.837 -169.3804 -47.1528 -171.4565 74.0001 -168.5444 67.1519 -47.3915 -107.7103 131.1665 14.354 15.4127 -105.7105 137.477 141.1648 20.0416 -96.7709 9.1462 129.9457 -111.951 131.4705 -107.73 10.3732 -110.6903 10.1092 128.2124 -65.6896 173.3101 58.457 58.7177 -62.2827 -177.1358 172.8712 51.8708 -62.9822 61.6226 -122.6914 -176.5572 -0.8711 -63.4595 112.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5343 LenP2D= 19090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.40D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00332 0.00412 0.00589 0.01002 0.01401 0.01901 0.02203 0.02705 0.02871 0.03836 0.04091 0.04102 0.04424 0.04683 0.04734 0.04872 0.05019 0.05179 0.05271 0.05321 0.05372 0.05500 0.05561 0.05675 0.05852 0.06536 0.07132 0.07267 0.07327 0.08083 0.08767 0.09040 0.09456 0.10169 0.10312 0.10600 0.12971 0.15222 0.15493 0.15995 0.16000 0.16000 0.16019 0.16089 0.16926 0.18030 0.20719 0.24003 0.24905 0.25980 0.26192 0.27124 0.27980 0.28222 0.28479 0.28956 0.30017 0.30688 0.32048 0.32417 0.32447 0.32528 0.32574 0.32773 0.33295 0.33300 0.33349 0.33528 0.33915 0.34115 0.34159 0.34184 0.34206 0.34294 0.35003 0.47861 0.95227 RFO step: Lambda=-3.99487132D-06. 1 2 3 0.00267283 0.00000431 0.00000000 0.00000476 0.00000372 0.00000372 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 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 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 2.82841 2.65627 2.36181 2.96700 2.94538 2.92039 2.94147 2.95002 2.92829 2.09367 2.94281 2.08302 2.95735 2.08896 2.08638 2.08658 2.08628 2.93382 2.08982 2.09409 2.08220 2.09132 2.08918 2.08692 2.08990 2.08987 2.89529 2.08429 2.09206 2.18351 1.78229 2.01108 1.91106 1.99034 1.87846 1.88511 1.80593 1.98816 1.91272 1.94210 1.93837 1.87707 1.98425 1.98832 1.75148 1.84292 1.94479 1.95554 1.84161 1.94582 1.92867 1.96096 1.92742 1.86071 1.85718 1.91328 1.92220 1.94063 1.97316 1.85779 2.02225 1.92518 1.88223 1.91228 1.85753 1.85571 1.97822 1.92282 1.92544 1.88635 1.86607 1.88153 1.96775 1.92996 1.91977 1.88257 1.87970 1.88126 2.05716 1.90500 1.90600 1.83551 1.88539 1.86529 2.04287 2.09895 2.13975 -1.00079 1.11185 -3.07876 2.98235 -0.21889 0.71697 -1.39409 2.78556 2.88421 0.77316 -1.33038 -1.27036 2.90177 0.79823 1.56709 -0.62508 -2.75225 -0.61395 -2.80612 1.34989 -2.70480 1.38621 -0.74096 -1.09300 1.02304 3.09834 0.96056 3.07660 -1.13129 3.04767 -1.11948 0.95582 0.97096 3.08004 -1.12728 -0.95331 1.15578 -3.05155 -3.10975 -1.00066 1.07520 -0.54088 -2.67442 1.54276 1.60104 -0.53249 -2.59850 -2.59162 1.55804 -0.50797 1.17660 -1.00829 -3.02796 -0.85664 -3.04153 1.22198 -2.98318 1.11511 -0.90456 -1.89361 2.28935 0.25090 0.29605 -1.80417 2.44056 2.41628 0.31606 -1.72240 0.15416 2.23663 -1.95799 2.27793 -1.92278 0.16578 -1.93031 0.15216 2.24072 -1.15088 3.04152 1.00808 1.04060 -1.05019 -3.08363 3.04021 0.94943 -1.08401 1.04378 -2.16088 -3.11266 -0.03413 -1.12548 1.95305 0.00044 -0.00034 -0.00033 0.00000 -0.00013 -0.00008 0.00014 -0.00014 -0.00003 0.00002 -0.00019 0.00009 0.00003 -0.00006 -0.00001 0.00001 -0.00003 -0.00008 0.00003 0.00004 -0.00001 -0.00014 -0.00009 -0.00007 -0.00009 -0.00009 -0.00035 0.00003 0.00013 -0.00001 -0.00004 0.00001 0.00004 0.00000 0.00004 -0.00004 0.00007 -0.00002 0.00002 -0.00008 0.00000 0.00001 -0.00002 -0.00016 0.00004 0.00009 0.00002 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00004 -0.00004 0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00004 -0.00007 -0.00003 0.00014 -0.00006 0.00005 -0.00001 0.00008 -0.00002 -0.00009 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00002 -0.00003 0.00018 -0.00004 0.00000 -0.00005 -0.00005 -0.00005 0.00050 0.00001 -0.00051 -0.00004 -0.00006 -0.00009 0.00005 0.00011 -0.00007 -0.00001 -0.00002 -0.00010 -0.00003 -0.00005 -0.00012 -0.00005 -0.00007 -0.00006 0.00009 0.00000 -0.00004 0.00011 0.00002 -0.00002 0.00013 0.00004 0.00002 0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00005 0.00007 0.00001 0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00005 -0.00001 0.00007 -0.00007 -0.00003 0.00005 -0.00003 0.00001 0.00009 0.00001 0.00000 0.00000 -0.00005 -0.00007 -0.00006 0.00005 0.00003 0.00003 0.00002 0.00006 -0.00001 0.00002 0.00006 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00002 -0.00005 0.00004 -0.00006 0.00004 -0.00004 0.00007 -0.00014 -0.00004 -0.00073 0.00031 -0.00020 0.00035 0.00051 -0.00008 -0.00031 0.00004 0.00003 -0.00001 -0.00006 0.00002 -0.00018 0.00004 0.00007 0.00004 0.00006 -0.00006 0.00008 -0.00003 0.00005 0.00001 0.00008 0.00010 0.00005 0.00002 -0.00001 0.00002 0.00009 0.00089 -0.00021 0.00021 0.00005 -0.00043 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-0.00066 -0.00132 -0.00107 -0.00306 -0.00372 -0.00348 -0.00063 -0.00129 -0.00104 0.00147 0.00255 0.00142 0.00119 0.00227 0.00115 0.00091 0.00198 0.00086 0.00073 0.00061 0.00239 -0.00008 -0.00020 0.00158 -0.00033 -0.00046 0.00133 -0.00397 -0.00211 -0.00389 -0.00204 -0.00563 -0.00378 2.82993 2.65581 2.36163 2.96698 2.94485 2.92025 2.94205 2.94934 2.92815 2.09373 2.94217 2.08331 2.95714 2.08877 2.08633 2.08659 2.08615 2.93382 2.08984 2.09421 2.08213 2.09091 2.08889 2.08671 2.08964 2.08962 2.89444 2.08435 2.09242 2.18347 1.78251 2.01043 1.91187 1.98940 1.87949 1.88483 1.80705 1.98725 1.91351 1.94104 1.93798 1.87752 1.98260 1.98663 1.75216 1.84401 1.94609 1.95579 1.84136 1.94592 1.92895 1.96057 1.92813 1.86030 1.85750 1.91398 1.92235 1.94071 1.97259 1.85718 2.02189 1.92504 1.88229 1.91186 1.85920 1.85492 1.97836 1.92278 1.92593 1.88632 1.86535 1.88169 1.96775 1.92985 1.92009 1.88251 1.87963 1.88116 2.05876 1.90455 1.90623 1.83503 1.88556 1.86390 2.04477 2.09956 2.13732 -1.00407 1.10745 -3.08324 2.98649 -0.21314 0.71432 -1.39568 2.78343 2.88017 0.77017 -1.33391 -1.27459 2.89859 0.79451 1.56839 -0.62136 -2.75027 -0.61146 -2.80121 1.35306 -2.70210 1.39134 -0.73758 -1.09201 1.02405 3.09982 0.96064 3.07669 -1.13072 3.04826 -1.11887 0.95690 0.97279 3.08172 -1.12559 -0.95263 1.15630 -3.05101 -3.10839 -0.99945 1.07642 -0.54023 -2.67318 1.54426 1.60073 -0.53222 -2.59797 -2.59232 1.55792 -0.50783 1.17683 -1.00710 -3.02578 -0.85651 -3.04044 1.22406 -2.98222 1.11704 -0.90165 -1.89427 2.28803 0.24982 0.29299 -1.80789 2.43708 2.41565 0.31477 -1.72344 0.15563 2.23918 -1.95658 2.27913 -1.92051 0.16692 -1.92940 0.15414 2.24157 -1.15015 3.04212 1.01047 1.04053 -1.05039 -3.08204 3.03988 0.94897 -1.08268 1.03981 -2.16300 -3.11655 -0.03617 -1.13111 1.94927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000096 0.008783 0.002673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.268495e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 12 12 4 5 9 10 6 8 13 7 14 7 15 16 17 18 11 19 20 21 22 23 24 25 26 12 27 28 1.4967 1.4056 1.2498 1.5701 1.5586 1.5454 1.5566 1.5611 1.5496 1.1079 1.5573 1.1023 1.565 1.1054 1.1041 1.1042 1.104 1.5525 1.1059 1.1081 1.1019 1.1067 1.1055 1.1044 1.1059 1.1059 1.5321 1.103 1.1071 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 4 4 4 5 5 9 3 3 3 6 6 8 1 1 1 3 3 7 4 4 4 7 7 15 5 5 5 6 6 17 4 4 4 11 11 19 3 3 3 21 21 22 3 3 3 24 24 25 8 8 8 12 12 27 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 5 9 10 9 10 10 6 8 13 8 13 13 3 7 14 7 14 14 7 15 16 15 16 16 6 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 2 11 11 125.1056 102.1177 115.2266 109.4956 114.0383 107.6281 108.0087 103.4721 113.9134 109.591 111.2741 111.0605 107.548 113.6894 113.9222 100.3522 105.5915 111.4285 112.0442 105.5167 111.4874 110.5048 112.3546 110.4332 106.6106 106.4087 109.6229 110.1341 111.1901 113.0537 106.4437 115.8661 110.3045 107.844 109.5655 106.4288 106.3246 113.3439 110.1693 110.3198 108.08 106.9181 107.804 112.7437 110.5787 109.9946 107.8631 107.699 107.7882 117.8664 109.1483 109.2059 105.1671 108.0251 106.873 117.0477 120.2608 122.5984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005 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 12 12 12 5 5 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 8 8 8 13 13 13 3 3 3 6 6 6 13 13 13 1 1 1 3 3 3 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 8 8 27 27 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 5 5 5 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 3 7 14 2 11 6 8 13 6 8 13 6 8 13 1 7 14 1 7 14 1 7 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 15 16 7 15 16 7 15 16 11 19 20 11 19 20 11 19 20 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 12 27 28 12 27 28 12 27 28 1 2 1 2 1 -57.3412 63.7045 -176.3999 170.8762 -12.5417 41.0793 -79.8752 159.6009 165.2533 44.2988 -76.2251 -72.7861 166.2594 45.7355 89.7879 -35.8144 -157.6924 -35.1768 -160.7791 77.3429 -154.9739 79.4239 -42.4542 -62.624 58.6158 177.5217 55.0362 176.276 -64.8182 174.6187 -64.1415 54.7643 55.6319 176.4736 -64.5884 -54.6205 66.2211 -174.8408 -178.1755 -57.3338 61.6043 -30.9904 -153.2328 88.3936 91.733 -30.5094 -148.883 -148.4887 89.2689 -29.1047 67.4143 -57.7708 -173.4896 -49.0817 -174.2668 70.0144 -170.9236 63.8913 -51.8275 -108.4959 131.1704 14.3754 16.9625 -103.3712 139.8338 138.4428 18.109 -98.686 8.8329 128.1495 -112.1848 130.516 -110.1673 9.4983 -110.5986 8.7181 128.3837 -65.9406 174.2662 57.7587 59.622 -60.1712 -176.6787 174.1915 54.3983 -62.1093 59.8039 -123.8096 -178.3422 -1.9557 -64.4851 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:9,10,6,8,7,11,4,5,12,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5s6;s4;s3;s3;s8;s1s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.169265 0.000000 2.498292 4.120606 0.000000 3.161273 4.347696 1.562124 0.000000 1.447028 3.534368 1.559256 2.423242 0.000000 3.395171 4.831789 2.451457 1.550426 2.468085 0.000000 2.474344 4.274307 2.481694 2.472822 1.538499 1.541576 0.000000 3.197212 3.538008 2.587184 1.537795 3.152050 2.550412 3.294024 0.000000 2.829262 3.874580 1.526650 2.604607 2.575035 3.844452 3.834792 2.972306 0.000000 3.770556 5.595178 1.540255 2.539229 2.516799 3.062510 3.150501 3.904556 2.484731 0.000000 2.530896 2.401909 3.226941 2.586527 3.046470 2.972100 3.117145 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2.731410 1.105927 5.413000 5.062876 3.734270 2.488977 5.056561 3.897777 3.612417 4.681316 4.931238 5.643267 3.740920 3.116843 2.455041 1.786600 0.000000 4.697805 6.437038 2.196164 2.827664 3.486238 3.562100 4.010195 4.177248 2.758155 1.105914 5.251447 5.371471 2.505899 3.701735 4.564652 3.332713 4.159654 5.076989 4.257895 4.790252 3.804006 2.567951 3.046159 1.784723 1.787010 0.000000 3.404000 2.494317 4.265470 3.553977 4.116780 4.022008 4.225442 2.179487 4.464520 5.763419 1.102959 2.109069 4.323198 5.118151 3.717077 5.088192 5.322076 3.912290 2.512158 2.426651 3.745053 4.950069 5.340144 6.086421 6.433316 6.190769 0.000000 2.855400 3.088084 3.638840 2.864279 3.139037 2.661007 2.714839 2.183278 4.426155 4.948630 1.107071 2.150049 3.808056 4.150602 2.285144 3.736530 3.757951 2.267060 3.095883 2.481226 4.058901 5.060589 5.239140 4.985340 5.663435 5.553715 1.775091 0.000000 1.4044095 0.8378896 0.7785373 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5327 LenP2D= 18993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.38D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.077601139108 -540.086536099196 -0.008934960088 -540.289233584219 -0.202697485023 -539.451639710885 0.837593873335 -540.302533852256 -0.850894141371 -540.394213680405 -0.091679828150 -540.394919677665 -0.000705997260 -540.395049553380 -0.000129875715 -540.395060390940 -0.000010837560 -540.395179244122 -0.000118853182 -540.395179608021 -0.000000363898 -540.395179574915 0.000000033106 -540.395179702499 -0.000000127584 -540.395179729690 -0.000000027191 -540.395179730375 -0.000000000686 -540.395179730435 -0.000000000060 -540.395179730435 0.000000000000 -540.395179730 17 5.382593465429e+02 -2.854090488786e+03 9.781273920172e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75431310e+00 -1.06712289e+00 4.09057948e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001610350 0.006846895 -0.007893127 -0.063675814 0.022423870 0.010985354 0.003344935 -0.001288293 -0.005038785 0.005276313 -0.001711798 0.005141132 0.010624103 0.006506665 -0.006781272 0.007293336 -0.007748837 0.003554695 0.004089300 -0.004367829 -0.010654934 0.004381971 -0.002754085 0.012388791 -0.006067842 0.005274502 0.000697373 0.002218965 -0.001176033 -0.002045475 -0.008190933 -0.014885338 0.004371828 0.024391997 -0.013804499 -0.005691539 -0.002107396 0.001458823 -0.001105534 0.006912643 -0.005157417 0.004512121 -0.000997259 -0.002324512 0.001730283 0.000980113 0.000449137 -0.000055375 0.001133281 0.000686160 -0.000443073 -0.000879126 0.001897203 -0.000832511 -0.000361762 -0.001541854 -0.001111253 -0.000163943 0.000104184 -0.002424274 -0.003111993 0.000534075 0.001660924 0.003992073 -0.000736020 0.006197681 0.002089389 0.003844759 -0.002944508 0.002932103 -0.005133059 -0.003855022 -0.000662190 0.005692448 -0.003553034 0.002239339 -0.000411062 0.006526565 0.004317381 0.005240630 -0.004812519 0.001611365 0.002081288 0.001475490 0.063675814 0.009251731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.403541731375 -540.404322932196 -0.000781200821 -540.404323335379 -0.000000403183 -540.404323865549 -0.000000530170 -540.404331344138 -0.000007478589 -540.404477681386 -0.000146337248 -540.404478079112 -0.000000397726 -540.404478063087 0.000000016024 -540.404478087122 -0.000000024035 -540.404478092608 -0.000000005485 -540.404478092882 -0.000000000274 -540.404478092892 -0.000000000010 -540.404478092899 -0.000000000007 -540.404478093 13 5.376686297771e+02 -2.830251711187e+03 9.665840797967e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 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 -18.788098 -18.745456 -10.020240 -9.961325 -9.923690 -9.915711 -9.911840 -9.909808 -9.908031 -9.904448 -9.895264 -9.887350 -0.987859 -0.918382 -0.785084 -0.722918 -0.696932 -0.653548 -0.629682 -0.615913 -0.570748 -0.548176 -0.498760 -0.462714 -0.451474 -0.449481 -0.432980 -0.399485 -0.385606 -0.380882 -0.375990 -0.367278 -0.361056 -0.355911 -0.342006 -0.336682 -0.331942 -0.320226 -0.305360 -0.300951 -0.291854 -0.280898 -0.276315 -0.264292 -0.237251 -0.211231 -0.041123 0.039490 0.061608 0.074083 0.087750 0.091596 0.095419 0.105774 0.117003 0.127780 0.130148 0.134390 0.141405 0.147707 0.148552 0.157545 0.165760 0.168269 0.170772 0.176972 0.195257 0.198811 0.207140 0.216541 0.227209 0.234062 0.251543 0.257861 0.261531 0.278975 0.289696 0.299786 0.304112 0.314221 0.317834 0.328316 0.329586 0.344830 0.361603 0.369099 0.382608 0.391553 0.404964 0.412051 0.430823 0.438966 0.449282 0.454004 0.456927 0.474760 0.485621 0.492795 0.513750 0.531151 0.543330 0.578349 0.603074 0.631121 0.650183 0.710453 0.713543 0.771034 0.775628 0.851633 0.862147 0.909289 0.912255 0.926837 0.952276 0.966516 0.977739 0.994948 1.033954 1.046662 1.058470 1.070928 1.089637 1.103067 1.120615 1.139993 1.155935 1.167367 1.189063 1.203683 1.218599 1.235262 1.290261 1.307868 1.318889 1.384334 1.434741 1.479604 1.678360 1.791662 22.400645 22.460144 22.562918 22.586815 22.621292 22.638939 22.652911 22.670533 22.683721 22.687407 41.526768 41.571487 29.115105 29.117003 15.957747 15.959336 15.959375 15.955977 15.958373 15.957617 15.957258 15.957792 15.956124 15.956044 2.502090 2.727339 1.379119 1.444697 1.380787 1.504744 1.481411 1.482744 1.410854 1.565501 1.360413 1.467046 1.096339 1.137042 1.099985 1.240677 1.218677 1.216484 1.420922 1.448038 1.478719 1.185476 1.181249 1.350723 1.345915 1.225342 1.345164 1.417181 1.412691 1.385126 1.379618 2.047049 2.292380 2.395021 2.240809 1.934441 1.131697 1.267513 1.302393 1.099343 1.095463 1.218656 1.232927 1.276192 1.416833 1.258810 1.220158 1.296673 1.117041 1.534091 1.411388 1.137091 1.421406 1.341245 1.314702 1.267225 1.311285 1.500287 1.363151 1.276844 1.415717 1.629945 1.598023 1.458876 1.254158 1.624207 1.609231 1.722633 1.868396 1.820048 1.640304 1.632430 1.908907 1.613997 2.222548 1.836626 2.105813 2.518099 2.081351 2.442016 2.053862 2.015339 2.283655 2.263947 2.217174 2.058108 2.124061 2.335453 2.311316 1.898798 1.836474 1.928806 2.038362 2.120263 2.154666 2.330268 2.601702 2.746364 2.629840 2.995096 2.885412 2.872586 3.032925 2.950216 3.036563 3.002933 2.980453 2.825738 2.957814 2.888317 2.750772 2.889024 2.653145 2.697555 2.741248 2.793865 2.823432 2.794793 2.853987 2.837568 2.840993 2.919139 2.746281 3.091890 2.879233 3.122221 5.034931 5.281300 57.414361 57.408709 57.409144 57.404993 57.396280 57.394240 57.400404 57.382320 57.381282 57.386365 105.848139 105.840545 5.376686297771D+02 PT806.500S 2018-02-28T10:40:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.196957 -0.186660 0.342992 -0.104047 -0.131251 -0.537683 -0.508290 -0.490110 -0.777408 -0.781196 -0.491577 0.139921 0.227833 0.244800 0.217746 0.245677 0.251336 0.239260 0.232827 0.221339 0.251002 0.215387 0.224547 0.233078 0.223158 0.220965 0.244858 0.228453 0.00000 -9.91571 -9.91184 -9.90981 -9.90803 -9.90445 -9.89526 -9.88735 -0.98786 -0.91838 -0.78508 -0.72292 -0.69693 -0.65355 -0.62968 -0.61591 -0.57075 -0.54818 -0.49876 -0.46271 -0.45147 -0.44948 -0.43298 -0.39948 -0.38561 -0.38088 -0.37599 -0.36728 -0.36106 -0.35591 -0.34201 -0.33668 -0.33194 -0.32023 -0.30536 -0.30095 -0.29185 -0.28090 -0.27632 -0.26429 -0.23725 -0.21123 -0.04112 0.03949 0.06161 0.07408 0.08775 0.09160 0.09542 0.10577 0.11700 0.12778 0.13015 0.13439 0.14140 0.14771 0.14855 0.15755 0.16576 0.16827 0.17077 0.17697 0.19526 0.19881 0.20714 0.21654 0.22721 0.23406 0.25154 0.25786 0.26153 0.27898 0.28970 0.29979 0.30411 0.31422 0.31783 0.32832 0.32959 0.34483 0.36160 0.36910 0.38261 0.39155 0.40496 0.41205 0.43082 0.43897 0.44928 0.45400 0.45693 0.47476 0.48562 0.49279 0.51375 0.53115 0.54333 0.57835 0.60307 0.63112 0.65018 0.71045 0.71354 0.77103 0.77563 0.85163 0.86215 0.90929 0.91226 0.92684 0.95228 0.96652 0.97774 0.99495 1.03395 1.04666 1.05847 1.07093 1.08964 1.10307 1.12062 1.13999 1.15594 1.16737 1.18906 1.20368 1.21860 1.23526 1.29026 1.30787 1.31889 1.38433 1.43474 1.47960 1.67836 1.79166 22.40064 22.46014 22.56292 22.58682 22.62129 22.63894 22.65291 22.67053 22.68372 22.68741 41.52677 41.57149 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 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0.16847 -0.98295 -0.69962 -0.95543 0.05523 -0.43616 0.87055 0.72638 -0.42554 -0.82432 0.43640 0.34840 -1.22502 0.11756 -0.04030 -0.49003 -0.52180 0.20550 -0.30909 -1.43681 1.08106 0.87545 -1.29581 0.23534 0.81278 -1.06235 0.39640 -0.49975 0.00628 -1.71639 -0.34054 -0.26083 -0.18830 0.35926 0.45077 -0.22996 -0.08002 -0.03277 -0.05171 0.02112 -0.09778 -0.07452 -0.02639 0.06344 -0.07278 -0.08536 0.00225 -0.05005 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13239 0.85928 0.94971 0.89109 0.99259 1.24034 1.18636 0.17570 0.41753 0.37395 1.13255 0.85914 0.97934 0.84808 1.06466 1.17109 1.13574 0.24168 0.37800 0.40595 1.17441 0.81398 0.72630 0.49200 0.85427 0.86414 0.84405 -0.03715 -0.02303 -0.03989 1.17438 0.81405 0.72181 0.59966 0.87769 0.84277 0.88027 0.05835 0.02991 0.09805 1.17454 0.81392 0.74548 0.58960 0.67258 0.91876 0.92548 0.01575 0.13205 0.13067 1.17431 0.81421 0.72241 0.63900 0.91828 0.89370 0.83957 0.26755 0.17341 0.08268 1.17430 0.81420 0.72439 0.62975 0.92481 0.84432 0.89062 0.27435 0.07934 0.15258 1.17429 0.81419 0.72141 0.66582 0.84761 0.92851 0.88003 0.04788 0.23462 0.16329 1.17423 0.81425 0.72188 0.72788 0.92647 0.88585 0.90120 0.22379 0.18061 0.19834 1.17426 0.81424 0.72285 0.72278 0.86322 0.92091 0.92032 0.14311 0.23776 0.24418 1.17425 0.81418 0.72686 0.64671 0.92050 0.86970 0.89498 0.14176 0.14253 0.14948 1.17467 0.81394 0.80376 0.27384 0.82390 0.83393 0.76361 0.04601 0.14969 0.15594 0.51790 0.25903 0.51856 0.23879 0.51539 0.27010 0.51705 0.24163 0.51473 0.23657 0.51226 0.24574 0.51448 0.25755 0.51363 0.27102 0.51363 0.23980 0.50968 0.28145 0.50967 0.27168 0.51390 0.25432 0.51056 0.26972 0.51012 0.27099 0.50919 0.24770 0.51017 0.26319 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.218938 -0.216222 0.330921 -0.096935 -0.118825 -0.525121 -0.508666 -0.477655 -0.754495 -0.763616 -0.480942 0.160695 0.223065 0.242648 0.214511 0.241321 0.248697 0.242009 0.227973 0.215352 0.246562 0.208872 0.218650 0.231777 0.219721 0.218891 0.243115 0.226633 0.00000 1.91298224e+00 -1.04898482e+00 4.06401880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8623 -2.6663 1.0330 5.6407 -85.3987 -72.5060 -71.3015 7.5550 -3.5734 1.3065 -8.9966 3.8961 5.1006 7.5550 -3.5734 1.3065 30.4389 -0.3541 -5.1496 -2.6793 -17.7720 2.8750 -2.5134 -1.4676 -1.1544 -3.0621 -1397.8505 -653.5997 -516.2644 32.4244 -1.0651 2.3252 -11.6953 2.9877 -3.3007 -322.8783 -282.6413 -195.9740 4.3007 -4.2403 2.7227 0 -540.4044781 6.225E-9 2.039E-4 -6.6887853,2.896639,3.7921463,5.6169328,-2.6567541,0.9713516 C01 [X(C10H16O2)] 1.9129822 -1.0489848 0.4064019 @ -0.000466853 -0.000034666 0.000555398 0.000183165 -0.000431150 0.000280914 -0.000246243 -0.000041583 -0.000029198 0.000051390 0.000054192 -0.000132333 0.000817074 -0.000195518 -0.000020172 -0.000131048 0.000028713 0.000117555 -0.000252585 0.000292276 0.000152723 -0.000129782 -0.000270650 -0.000214306 0.000119486 -0.000072356 -0.000012284 0.000175185 0.000148491 0.000096191 0.000107426 0.000830149 0.000059519 -0.000025029 0.000146235 -0.000707801 0.000049523 -0.000095976 -0.000031363 0.000001552 0.000011484 -0.000126412 0.000053508 0.000036352 -0.000056606 -0.000020328 -0.000069617 0.000048595 -0.000050350 -0.000081457 -0.000058900 0.000049937 -0.000026318 0.000004919 -0.000026719 -0.000017999 0.000042940 0.000112370 0.000047382 0.000161354 0.000003689 0.000062050 -0.000007461 -0.000079795 -0.000015098 -0.000116772 -0.000108080 -0.000050527 0.000067972 -0.000021766 0.000064891 0.000037836 -0.000002639 -0.000070158 0.000051568 -0.000019617 0.000002919 -0.000096489 -0.000019244 -0.000087488 -0.000016658 -0.000124228 -0.000164573 -0.000050730 152.1058 AuxInfo=1/0/N:9,10,6,8,7,11,4,5,12,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5s6;s4;s3;s3;s8;s1s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000269446 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,10,6,8,7,11,4,5,12,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5s6;s4;s3;s3;s8;s1s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28865.inp" -scrdir="/scratch/" chk=000269446-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 000269446 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000857 0.000210 0.037448 0.008501 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.355614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.5944972090 152 352 152 46 46 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 28 28 28 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 0 152.1058 AuxInfo=1/0/N:9,10,6,8,7,11,4,5,12,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5s6;s4;s3;s3;s8;s1s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266182 0.000000 2.558142 4.287069 0.000000 3.227607 4.484303 1.570069 0.000000 1.496728 3.669525 1.558628 2.433487 0.000000 3.495895 4.987850 2.458483 1.561085 2.500214 0.000000 2.560380 4.422769 2.481765 2.488615 1.557270 1.564960 0.000000 3.237209 3.632087 2.615102 1.549587 3.153977 2.567800 3.309423 0.000000 2.913677 4.102894 1.545405 2.630902 2.603837 3.883900 3.877473 3.047616 0.000000 3.832500 5.776495 1.556561 2.553279 2.514284 3.026162 3.103103 3.947610 2.509690 0.000000 2.548289 2.443910 3.266519 2.628807 3.052778 3.034498 3.156649 1.552512 3.698564 4.740757 0.000000 1.405636 1.249815 3.190723 3.303030 2.576005 3.745751 3.243721 2.642214 3.333282 4.687280 1.532122 0.000000 4.275071 5.448927 2.204348 1.107924 3.397165 2.215294 3.414005 2.159623 3.018300 2.676051 3.541237 4.321537 0.000000 2.012008 4.264100 2.213529 3.401795 1.102287 3.378741 2.220056 4.226055 3.020386 2.631635 4.087546 3.354544 4.247420 0.000000 4.025095 5.120567 3.410433 2.218825 3.338154 1.105432 2.233163 2.641178 4.704133 4.112528 2.914507 3.950667 2.772907 4.279824 0.000000 4.401599 6.051031 2.943630 2.205313 3.178529 1.104066 2.207821 3.465788 4.422439 2.934728 4.121955 4.802658 2.402817 3.839564 1.771644 0.000000 3.354578 5.374456 3.092914 3.302746 2.190705 2.217545 1.104172 4.339599 4.536396 3.199716 4.259271 4.245711 4.055408 2.364234 2.918352 2.354761 0.000000 2.582975 4.079857 3.355342 3.206279 2.197163 2.240777 1.104012 3.591248 4.583669 4.172594 2.967290 3.027383 4.207012 2.822303 2.423612 3.014117 1.768666 0.000000 3.567444 3.656905 2.855122 2.193974 3.654549 3.527474 4.172492 1.105887 2.697363 4.190523 2.187053 2.908117 2.523557 4.627778 3.722214 4.335161 5.177548 4.514787 0.000000 4.244640 4.440724 3.543981 2.163694 4.099483 2.865256 3.926741 1.108142 4.055587 4.693992 2.147421 3.534943 2.407042 5.188372 2.567416 3.632571 4.909076 4.123549 1.771970 0.000000 2.608119 3.208651 2.225272 2.957716 2.871840 4.217574 4.145798 2.799831 1.101854 3.502034 3.159378 2.649241 3.505530 3.417836 4.852607 4.960306 4.969612 4.618252 2.276529 3.844459 0.000000 3.964045 4.943435 2.189154 2.880915 3.552432 4.312886 4.639138 3.292837 1.106678 2.780022 4.289150 4.201375 2.856767 4.002314 5.093139 4.707752 5.274664 5.415063 2.734673 4.122023 1.787648 0.000000 3.182291 4.516907 2.190231 3.575832 2.901800 4.637713 4.347153 4.100631 1.105547 2.702964 4.561752 3.893142 3.968464 2.906479 5.546161 5.090952 4.828316 5.064152 3.768941 5.135405 1.773496 1.787501 0.000000 4.217198 6.270780 2.229714 2.795269 2.742541 2.681256 2.774117 4.310160 3.499637 1.104351 5.019853 5.103513 2.923955 2.835612 3.754845 2.277214 2.573171 3.874431 4.786742 4.912813 4.399043 3.807211 3.733021 0.000000 4.005821 6.032666 2.203657 3.524031 2.807414 3.956778 3.670850 4.792926 2.731409 1.105927 5.413000 5.062876 3.734270 2.488977 5.056561 3.897777 3.612417 4.681317 4.931238 5.643267 3.740920 3.116842 2.455041 1.786600 0.000000 4.697805 6.437039 2.196165 2.827663 3.486238 3.562101 4.010195 4.177248 2.758155 1.105914 5.251447 5.371471 2.505900 3.701735 4.564652 3.332713 4.159654 5.076989 4.257896 4.790252 3.804007 2.567952 3.046160 1.784723 1.787010 0.000000 3.404001 2.494317 4.265470 3.553978 4.116781 4.022008 4.225442 2.179487 4.464520 5.763420 1.102960 2.109069 4.323198 5.118151 3.717077 5.088192 5.322077 3.912290 2.512158 2.426652 3.745053 4.950070 5.340143 6.086422 6.433316 6.190769 0.000000 2.855400 3.088084 3.638840 2.864279 3.139037 2.661007 2.714839 2.183278 4.426155 4.948630 1.107071 2.150049 3.808057 4.150602 2.285144 3.736530 3.757952 2.267060 3.095883 2.481226 4.058901 5.060590 5.239139 4.985340 5.663435 5.553715 1.775092 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:9,10,6,8,7,11,4,5,12,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:28OO1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5s6;s4;s3;s3;s8;s1s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4044094 0.8378895 0.7785373 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= 5460 NPrTT= 27328 LenC2= 5327 LenP2D= 18993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.38D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.095514818563 -540.196091671853 -0.100576853290 -540.243419012524 -0.047327340672 -539.765344913079 0.478074099445 -540.366280430171 -0.600935517092 -540.402016714701 -0.035736284530 -540.404222901132 -0.002206186431 -540.404336045990 -0.000113144858 -540.404349624048 -0.000013578058 -540.404457174070 -0.000107550022 -540.404457496615 -0.000000322545 -540.404457359992 0.000000136623 -540.404457646097 -0.000000286105 -540.404457669163 -0.000000023066 -540.404457669758 -0.000000000595 -540.404457669806 -0.000000000048 -540.404457669822 -0.000000000016 -540.404457670 17 5.376686856229e+02 -2.830251688149e+03 9.665840476472e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409892. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.39D+02 5.95D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 6.04D+01 2.24D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.51D-01 6.23D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 5.11D-05 5.84D-04. 40 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 3.33D-09 4.48D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 1.53D-13 3.59D-08. 1 vectors produced by pass 6 Test12= 5.60D-15 1.15D-09 XBig12= 2.11D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 380 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.465 -0.801 100.653 4.616 0.535 95.944 208.124 -9.541 163.339 11.297 4.385 160.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1331.500S 2018-02-28T10:46:28.000+01:00 -18.78810 -18.74546 -10.02024 -9.96132 -9.92369 -9.91571 -9.91184 -9.90981 -9.90803 -9.90445 -9.89526 -9.88735 -0.98786 -0.91838 -0.78508 -0.72292 -0.69693 -0.65355 -0.62968 -0.61591 -0.57075 -0.54818 -0.49876 -0.46271 -0.45147 -0.44948 -0.43298 -0.39948 -0.38561 -0.38088 -0.37599 -0.36728 -0.36106 -0.35591 -0.34201 -0.33668 -0.33194 -0.32023 -0.30536 -0.30095 -0.29185 -0.28090 -0.27632 -0.26429 -0.23725 -0.21123 -0.04112 0.03949 0.06161 0.07408 0.08775 0.09160 0.09543 0.10577 0.11700 0.12778 0.13015 0.13439 0.14141 0.14771 0.14855 0.15755 0.16576 0.16827 0.17077 0.17697 0.19526 0.19881 0.20714 0.21654 0.22721 0.23406 0.25154 0.25786 0.26153 0.27897 0.28970 0.29979 0.30411 0.31422 0.31784 0.32832 0.32959 0.34483 0.36161 0.36910 0.38261 0.39156 0.40496 0.41205 0.43082 0.43897 0.44928 0.45400 0.45692 0.47476 0.48562 0.49279 0.51376 0.53115 0.54332 0.57835 0.60308 0.63112 0.65018 0.71047 0.71354 0.77104 0.77563 0.85163 0.86215 0.90930 0.91226 0.92684 0.95227 0.96651 0.97774 0.99495 1.03395 1.04667 1.05847 1.07093 1.08964 1.10306 1.12062 1.13999 1.15593 1.16736 1.18906 1.20368 1.21860 1.23525 1.29027 1.30786 1.31889 1.38433 1.43474 1.47960 1.67835 1.79166 22.40064 22.46014 22.56292 22.58682 22.62129 22.63894 22.65291 22.67053 22.68372 22.68741 41.52677 41.57149 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.218964 -0.216222 0.331211 -0.097168 -0.118807 -0.525069 -0.508706 -0.477585 -0.754617 -0.763658 -0.480919 0.160689 0.223093 0.242618 0.214513 0.241305 0.248704 0.242021 0.227957 0.215357 0.246572 0.208889 0.218665 0.231777 0.219716 0.218895 0.243108 0.226625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.218964 -0.216222 0.331211 0.125925 0.123810 -0.069251 -0.017981 -0.034271 -0.080491 -0.093269 -0.011186 0.160689 0.00000 -1.88575587e+00 1.07378813e+00 4.64431188e-01 1.21464925e+02 -8.00842172e-01 1.00652627e+02 4.61644504e+00 5.35477309e-01 9.59444312e+01 -17.9618 -6.7157 -0.0011 -0.0008 -0.0007 14.3011 73.4918 158.3771 166.2201 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 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 73.4643 158.3626 166.2110 193.3013 218.1899 236.2589 266.6515 310.1529 323.8366 340.5811 365.9370 405.5333 433.1612 460.0159 493.3773 553.5621 609.7541 660.1236 667.8287 734.6639 777.9225 801.0954 822.2752 872.4235 892.9999 925.5108 931.3789 945.8612 955.9733 972.2935 985.2914 1018.3007 1041.3035 1056.3781 1099.5682 1120.6623 1136.5752 1165.0162 1171.0843 1193.9658 1210.0111 1232.1306 1249.8551 1254.7036 1259.0059 1304.1941 1306.2686 1330.4633 1334.0523 1357.1926 1360.3927 1381.5214 1403.4273 1458.3174 1460.8338 1464.7315 1471.7188 1479.0078 1483.4121 1492.7396 1498.8515 1640.2976 2976.6876 2982.4314 2982.7372 2997.5850 3003.8485 3009.1356 3020.6274 3044.2897 3052.2549 3064.3639 3066.4826 3072.2956 3077.0878 3080.4132 3083.6636 3095.9103 6.3519 2.7150 1.2701 2.0692 1.4812 1.6823 2.5826 3.5940 2.5748 3.4281 2.3846 2.2567 3.3376 3.5949 2.3600 4.2158 4.0686 2.9991 3.3110 3.3247 2.1334 2.0611 3.0119 2.5736 2.2700 2.1688 2.2170 1.6211 1.7643 2.4691 1.6078 1.8381 2.2535 2.2430 1.8952 2.0237 1.5777 1.6467 1.6428 1.9195 1.4513 1.4461 1.8745 1.5515 1.5430 1.4909 1.3883 1.5715 1.4562 1.3510 1.2416 1.1973 1.2008 1.0835 1.0629 1.0510 1.0674 1.0681 1.0611 1.0739 1.0681 10.6931 1.0356 1.0388 1.0661 1.0696 1.0645 1.0689 1.0653 1.0985 1.1024 1.0954 1.0966 1.0983 1.0987 1.0978 1.0993 1.0971 0.0202 0.0401 0.0207 0.0456 0.0415 0.0553 0.1082 0.2037 0.1591 0.2343 0.1881 0.2187 0.3690 0.4482 0.3385 0.7611 0.8913 0.7700 0.8700 1.0573 0.7607 0.7793 1.1999 1.1541 1.0666 1.0945 1.1331 0.8545 0.9500 1.3752 0.9196 1.1230 1.4397 1.4748 1.3501 1.4974 1.2008 1.3168 1.3275 1.6122 1.2520 1.2935 1.7252 1.4391 1.4410 1.4941 1.3958 1.6389 1.5269 1.4662 1.3538 1.3463 1.3935 1.3576 1.3365 1.3285 1.3621 1.3766 1.3757 1.4099 1.4137 16.9512 5.4066 5.4440 5.5884 5.6628 5.6591 5.7026 5.7271 5.9984 6.0511 6.0607 6.0757 6.1082 6.1295 6.1376 6.1587 6.1954 1.6181 2.2574 0.6924 0.5392 1.4367 0.7494 0.7018 2.3949 0.2839 2.1779 1.4259 0.9816 0.9908 2.0976 2.0680 4.5910 2.5264 2.1540 5.6330 6.3753 3.4246 8.0796 8.2710 1.2739 12.2890 3.9818 24.4765 24.4016 11.1694 39.3909 21.1228 5.0605 12.4546 58.5109 82.2463 19.2932 9.8400 13.5885 12.8696 38.1863 7.8141 3.0581 1.4472 3.5307 5.7234 3.3997 1.0426 2.0633 0.7346 11.2107 11.9967 12.6729 18.6051 16.6815 5.4697 6.1496 26.4160 3.8021 2.3921 34.9143 8.6132 285.6524 26.1903 24.8900 20.0313 31.1456 5.0129 70.0979 28.2039 27.8943 14.6680 2.1222 1.0866 55.0731 49.4295 35.1533 27.1705 32.8601 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.13 0.16 0.18 0.29 -0.29 -0.09 -0.01 0.02 -0.02 -0.01 0.00 0.01 -0.08 0.06 0.09 -0.02 -0.03 0.10 -0.08 0.01 -0.03 -0.09 0.04 -0.22 -0.03 0.07 -0.09 0.10 -0.06 0.00 -0.03 0.08 0.06 0.06 -0.04 -0.04 0.05 -0.03 0.03 -0.09 0.06 0.13 -0.05 -0.03 0.11 0.04 -0.08 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