Gaussian 09 GINC-KIMIK2034 CBGUSER 000141215 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,6,7,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,5.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3s8;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29183.inp" -scrdir="/scratch/" chk=000141215.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000141215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 2 10 4 5 8 6 7 9 11 6 12 13 7 14 15 16 17 18 19 9 20 21 22 23 24 1.4132 1.4241 1.5455 1.5454 1.5145 1.5467 1.5467 1.5159 1.0939 1.5458 1.0973 1.0979 1.5459 1.0961 1.0974 1.0971 1.0964 1.0965 1.0973 1.3435 1.0822 1.0818 1.0918 1.0951 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 6 6 6 7 7 9 2 2 2 6 6 12 2 2 2 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 2 2 9 3 3 8 1 1 1 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 4 5 8 5 8 8 7 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 9 20 20 8 21 21 22 23 24 23 24 24 111.8431 111.2986 111.2933 110.9266 108.1135 107.5137 107.5215 107.8806 107.3469 111.3453 107.3329 111.3046 111.4243 109.686 110.43 110.6083 110.3503 110.214 105.4889 109.6818 112.7876 110.444 107.8612 110.3878 105.5845 109.7949 110.3678 110.3787 109.5737 109.8527 106.827 109.7958 110.3659 110.2794 109.8347 109.7053 106.8147 114.0506 124.432 121.3531 114.5382 122.1947 123.2249 115.5459 106.8826 110.4178 106.9003 110.3284 106.2306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 2 2 2 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 2 2 2 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 4 5 8 22 23 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 20 9 20 9 20 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 8 21 8 21 8 21 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 3 21 3 21 179.6589 -59.6716 59.9968 -45.7316 -164.533 80.3385 -177.1265 61.0431 -55.3503 60.3523 -61.4781 -177.8715 -55.4574 -177.2878 66.3188 177.0845 56.8467 -61.0318 -60.391 179.3711 61.4927 55.4135 -64.8243 177.2973 179.99 4.6096 58.0891 -117.2913 -58.1105 126.509 -60.4592 178.6484 60.788 54.9282 -65.9643 176.1753 177.1318 56.2394 -61.621 60.4182 -60.7988 -178.5817 -54.9783 -176.1953 66.0218 -177.1478 61.6352 -56.1477 -57.8816 119.8256 57.869 -124.4238 179.9639 -2.3289 0.153 121.5232 -121.4097 122.0311 -116.5986 0.4684 -121.859 -0.4888 116.5783 -0.0828 121.4529 -121.4281 123.1089 -115.3553 1.7636 -122.0001 -0.4644 116.6545 0.0178 -177.6628 175.5564 -2.1242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3852 LenP2D= 14112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.52D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00507 0.00539 0.01153 0.01429 0.01706 0.01932 0.02071 0.02336 0.03296 0.03553 0.04352 0.04738 0.04878 0.05020 0.05179 0.05328 0.05713 0.06339 0.07434 0.07737 0.07761 0.07821 0.07928 0.08076 0.08482 0.08882 0.08921 0.10028 0.10364 0.10652 0.11292 0.12915 0.14860 0.15992 0.16084 0.16162 0.16550 0.17910 0.18777 0.24236 0.24758 0.25958 0.26480 0.26648 0.28036 0.28178 0.29433 0.30242 0.33942 0.33975 0.33989 0.33999 0.34052 0.34085 0.34130 0.34157 0.34359 0.34391 0.34693 0.34778 0.35766 0.35980 0.40267 0.44359 0.51206 RFO step: Lambda=-6.19940490D-08. 1 2 0.00060791 0.00000058 0.00000056 0.00000008 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 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 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 2.78255 2.76551 2.94593 2.95831 2.87545 2.96294 2.95815 2.87382 2.08718 2.95140 2.08865 2.08497 2.95802 2.08686 2.09078 2.08721 2.09160 2.09138 2.08758 2.57366 2.07042 2.07033 2.09692 2.08252 2.09523 2.01624 1.83892 1.98180 1.98304 1.87512 1.88735 1.89194 1.87243 1.88092 1.92779 1.89212 1.92756 1.96016 1.91140 1.88585 1.88836 1.95160 1.94946 1.87490 1.90530 1.91916 1.89083 1.92399 1.94538 1.87881 1.90935 1.91151 1.90270 1.93385 1.93353 1.87234 1.91220 1.90190 1.91258 1.93069 1.93291 1.87296 1.99125 2.11330 2.17766 1.99098 2.12959 2.16224 1.95841 1.84182 1.95577 1.90522 1.89836 1.90258 -3.06075 -1.01340 1.15952 -0.90496 -2.97801 1.23674 -3.08484 1.06866 -0.95622 1.08001 -1.04967 -3.07454 -0.95871 -3.08839 1.16992 -3.09680 1.07363 -0.97533 -1.07063 3.09980 1.05084 0.96508 -1.14767 3.08655 3.05027 -0.04602 1.01549 -2.08079 -1.01232 2.17458 -1.06289 3.09760 1.05389 0.97135 -1.15134 3.08813 3.11849 0.99580 -1.04792 1.07014 -1.04441 -3.08902 -0.95670 -3.07125 1.16732 -3.11108 1.05755 -0.98706 -1.01277 2.10038 1.00857 -2.16147 -3.13997 -0.02683 -0.00906 2.10010 -2.10708 2.08073 -2.09329 -0.01729 -2.10064 0.00853 2.08453 -0.00543 2.09163 -2.11719 2.10438 -2.08174 -0.00738 -2.09349 0.00357 2.07793 -0.00097 -3.11351 3.09338 -0.01916 -0.00006 -0.00009 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00023 -0.00026 -0.00012 -0.00004 0.00009 -0.00009 -0.00007 0.00008 0.00001 0.00008 0.00003 0.00001 0.00004 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00006 0.00002 0.00005 0.00008 0.00010 -0.00005 0.00001 0.00011 -0.00001 -0.00014 0.00010 -0.00009 0.00000 0.00004 0.00003 -0.00007 0.00002 0.00006 0.00012 -0.00010 -0.00005 -0.00004 0.00007 -0.00003 0.00006 -0.00002 -0.00007 -0.00001 -0.00001 0.00002 0.00010 -0.00006 -0.00007 0.00002 -0.00006 0.00008 0.00009 -0.00009 -0.00003 0.00001 -0.00001 0.00009 -0.00009 0.00000 0.00002 -0.00002 0.00005 0.00011 0.00013 -0.00008 -0.00012 -0.00009 -0.00062 -0.00046 -0.00068 -0.00033 -0.00032 -0.00035 -0.00006 0.00001 -0.00004 -0.00011 -0.00003 -0.00009 0.00000 0.00008 0.00002 0.00002 0.00002 0.00001 0.00018 0.00018 0.00017 0.00015 0.00015 0.00014 0.00004 0.00025 -0.00009 0.00012 -0.00013 0.00008 0.00003 0.00010 0.00000 0.00007 0.00015 0.00005 -0.00007 0.00000 -0.00010 0.00004 0.00015 0.00003 0.00007 0.00018 0.00006 0.00012 0.00022 0.00010 -0.00015 -0.00008 -0.00007 0.00001 -0.00005 0.00003 -0.00003 -0.00005 -0.00010 0.00000 -0.00003 -0.00008 -0.00016 -0.00018 -0.00024 -0.00013 -0.00013 -0.00019 -0.00013 -0.00013 -0.00019 -0.00021 -0.00021 -0.00027 0.00016 0.00008 -0.00006 -0.00013 0.00002 -0.00010 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00010 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00004 0.00000 -0.00003 -0.00025 0.00025 0.00001 0.00007 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00004 0.00001 -0.00003 -0.00006 -0.00009 0.00002 0.00006 0.00010 -0.00005 -0.00019 -0.00010 0.00015 0.00011 0.00008 0.00000 -0.00011 -0.00002 0.00004 0.00005 0.00004 0.00006 -0.00009 -0.00004 0.00002 0.00004 0.00001 -0.00002 -0.00010 0.00013 0.00004 -0.00005 0.00002 0.00008 0.00001 0.00000 0.00004 -0.00020 0.00009 -0.00013 -0.00027 -0.00032 -0.00091 -0.00100 -0.00112 -0.00021 -0.00018 -0.00021 0.00010 0.00012 0.00009 0.00010 0.00012 0.00009 0.00025 0.00022 0.00029 0.00007 0.00004 0.00011 0.00014 0.00011 0.00018 0.00009 -0.00001 -0.00005 -0.00016 -0.00009 -0.00019 0.00007 0.00009 0.00012 0.00007 0.00009 0.00012 0.00006 0.00008 0.00011 0.00012 0.00012 0.00018 0.00015 0.00015 0.00021 0.00009 0.00009 0.00015 -0.00005 0.00009 -0.00009 0.00006 -0.00001 0.00013 -0.00012 -0.00023 -0.00012 -0.00020 -0.00031 -0.00020 -0.00002 -0.00013 -0.00002 -0.00016 -0.00023 -0.00017 -0.00034 -0.00040 -0.00035 -0.00007 -0.00013 -0.00008 0.00005 -0.00010 0.00015 0.00000 -0.00022 -0.00036 -0.00009 -0.00001 0.00010 -0.00010 -0.00009 0.00007 0.00004 0.00018 0.00000 -0.00002 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00009 -0.00001 0.00009 0.00008 0.00007 -0.00030 0.00026 0.00012 0.00005 -0.00017 0.00007 -0.00011 -0.00003 0.00006 0.00007 -0.00006 -0.00001 0.00000 0.00003 -0.00008 0.00000 0.00006 0.00002 -0.00021 -0.00004 0.00012 0.00004 0.00007 -0.00001 -0.00010 0.00008 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 0.00005 -0.00007 0.00001 0.00003 -0.00004 -0.00001 0.00004 0.00004 -0.00003 0.00000 0.00013 0.00011 0.00013 -0.00004 -0.00032 0.00000 -0.00075 -0.00072 -0.00100 -0.00124 -0.00133 -0.00147 -0.00027 -0.00017 -0.00026 -0.00001 0.00009 0.00000 0.00010 0.00020 0.00011 0.00027 0.00024 0.00030 0.00025 0.00022 0.00028 0.00029 0.00026 0.00032 0.00013 0.00023 -0.00014 -0.00003 -0.00022 -0.00011 0.00010 0.00019 0.00012 0.00015 0.00024 0.00017 -0.00001 0.00008 0.00001 0.00016 0.00026 0.00021 0.00022 0.00033 0.00027 0.00021 0.00031 0.00026 -0.00021 0.00001 -0.00015 0.00007 -0.00006 0.00016 -0.00014 -0.00028 -0.00023 -0.00020 -0.00034 -0.00028 -0.00017 -0.00031 -0.00026 -0.00029 -0.00036 -0.00037 -0.00047 -0.00054 -0.00054 -0.00028 -0.00034 -0.00035 0.00021 -0.00002 0.00009 -0.00013 2.78233 2.76515 2.94584 2.95831 2.87555 2.96284 2.95806 2.87389 2.08722 2.95157 2.08866 2.08494 2.95808 2.08688 2.09078 2.08719 2.09161 2.09138 2.08756 2.57365 2.07043 2.07033 2.09701 2.08251 2.09533 2.01633 1.83899 1.98150 1.98330 1.87524 1.88740 1.89177 1.87249 1.88081 1.92776 1.89218 1.92763 1.96010 1.91140 1.88585 1.88839 1.95152 1.94946 1.87496 1.90531 1.91895 1.89078 1.92411 1.94542 1.87887 1.90934 1.91141 1.90278 1.93383 1.93352 1.87240 1.91219 1.90188 1.91263 1.93062 1.93293 1.87299 1.99122 2.11329 2.17770 1.99102 2.12956 2.16224 1.95854 1.84194 1.95590 1.90518 1.89804 1.90258 -3.06150 -1.01412 1.15853 -0.90620 -2.97934 1.23528 -3.08512 1.06849 -0.95647 1.08000 -1.04958 -3.07454 -0.95861 -3.08819 1.17004 -3.09653 1.07387 -0.97503 -1.07038 3.10002 1.05112 0.96537 -1.14741 3.08687 3.05039 -0.04578 1.01535 -2.08083 -1.01254 2.17447 -1.06279 3.09779 1.05401 0.97150 -1.15110 3.08830 3.11847 0.99587 -1.04791 1.07031 -1.04414 -3.08881 -0.95648 -3.07092 1.16759 -3.11087 1.05786 -0.98680 -1.01297 2.10039 1.00842 -2.16140 -3.14003 -0.02667 -0.00920 2.09982 -2.10731 2.08053 -2.09363 -0.01757 -2.10081 0.00821 2.08427 -0.00572 2.09127 -2.11756 2.10391 -2.08228 -0.00792 -2.09377 0.00322 2.07758 -0.00077 -3.11353 3.09347 -0.01929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.003160 0.000608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018961e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 2 10 4 5 8 6 7 9 11 6 12 13 7 14 15 16 17 18 19 9 20 21 22 23 24 1.4725 1.4634 1.5589 1.5655 1.5216 1.5679 1.5654 1.5208 1.1045 1.5618 1.1053 1.1033 1.5653 1.1043 1.1064 1.1045 1.1068 1.1067 1.1047 1.3619 1.0956 1.0956 1.1096 1.102 1.1088 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 4 4 5 6 6 6 7 7 9 2 2 2 6 6 12 2 2 2 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 2 2 9 3 3 8 1 1 1 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 4 5 8 5 8 8 7 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 9 20 20 8 21 21 22 23 24 23 24 24 115.5222 105.3625 113.5488 113.6197 107.4364 108.1372 108.4001 107.2821 107.7685 110.4543 108.4108 110.4409 112.3088 109.5153 108.0511 108.1951 111.8185 111.6959 107.4237 109.1655 109.9596 108.3364 110.2364 111.4618 107.6476 109.3976 109.5212 109.0168 110.8016 110.7832 107.2769 109.5608 108.9706 109.5828 110.6205 110.7478 107.3126 114.0905 121.083 124.7705 114.0747 122.0163 123.8874 112.2089 105.5286 112.0572 109.1612 108.7681 109.0097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 2 2 2 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 2 2 2 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 4 5 8 22 23 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 20 9 20 9 20 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 8 21 8 21 8 21 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 3 21 3 -175.3681 -58.0635 66.4358 -51.8501 -170.6272 70.8602 -176.7486 61.2297 -54.7871 61.8801 -60.1416 -176.1584 -54.9299 -176.9516 67.0316 -177.4333 61.5147 -55.8822 -61.3424 177.6055 60.2087 55.2952 -65.7568 176.8463 174.7674 -2.6365 58.1832 -119.2207 -58.0018 124.5943 -60.8991 177.4797 60.3835 55.6542 -65.967 176.9368 178.6762 57.0549 -60.0413 61.3148 -59.8401 -176.9877 -54.8148 -175.9697 66.8827 -178.2519 60.5932 -56.5545 -58.0273 120.3429 57.787 -123.8428 -179.9073 -1.5371 -0.5192 120.3268 -120.7267 119.2171 -119.9369 -0.9904 -120.3576 0.4885 119.435 -0.3111 119.8418 -121.3062 120.5722 -119.2749 -0.4229 -119.9484 0.2044 119.0565 -0.0558 -178.3911 177.2374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:10,9,6,7,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,5.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3s8;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.413157 0.000000 4.001994 2.590274 0.000000 2.443807 1.545500 2.530102 0.000000 2.443680 1.545442 2.530215 2.502422 0.000000 3.786015 2.527411 1.546722 1.545842 2.940521 0.000000 3.785954 2.527379 1.546746 2.940897 1.545941 2.500773 0.000000 2.412354 1.514468 2.407179 2.467980 2.468055 2.860235 2.859843 0.000000 3.615871 2.399401 1.515873 2.855183 2.855511 2.467460 2.467257 1.343518 0.000000 1.424109 2.350034 4.700032 3.728202 2.858265 4.876734 4.249176 2.836948 4.077829 0.000000 5.093618 3.683090 1.093887 3.493808 3.493618 2.195593 2.195104 3.337283 2.169295 5.745736 0.000000 2.728063 2.185501 3.282224 1.097250 2.752395 2.184790 3.338266 3.434332 3.857512 4.057233 4.187309 0.000000 2.688896 2.188233 3.280215 1.097880 3.471316 2.183527 3.950419 2.765996 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1.082190 2.118769 2.771520 4.265248 4.249430 3.319905 3.437945 4.292459 4.077163 4.871961 4.908796 4.152153 0.000000 4.539116 3.428220 2.283749 3.844322 3.868586 3.298788 3.326319 2.137283 1.081776 4.856029 2.494237 4.880337 4.108845 4.143265 4.900058 3.320186 4.242594 4.264247 3.366407 2.499632 0.000000 2.135663 2.597482 4.543293 4.072718 3.101619 4.987794 4.232364 2.462362 3.641591 1.091783 5.507255 4.633198 4.345017 2.652086 3.791817 5.577182 5.809759 5.168772 4.365749 2.143889 4.235431 0.000000 2.033031 3.257574 5.708051 4.465106 3.905856 5.748550 5.325992 3.702554 5.009234 1.095121 6.764128 4.714525 4.565929 3.618588 4.178922 6.342897 6.456379 6.079360 5.670011 3.414650 5.726927 1.756827 0.000000 2.076664 2.785146 4.942314 4.163661 2.694992 5.222569 4.148371 3.485450 4.558419 1.094178 5.955562 4.307099 4.676579 2.149713 2.881157 6.047256 5.768107 4.806256 4.377343 3.621132 5.387248 1.794221 1.751101 0.000000 2.4028387 1.1690383 1.1333816 -9.88623 -9.88611 -9.88256 -9.88237 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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 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 -18.74964 -9.94744 -9.92108 -9.89807 -9.88636 -9.88623 -9.88611 -9.88256 -9.88237 -9.88152 -0.95023 -0.78389 -0.67761 -0.67214 -0.66925 -0.61333 -0.54501 -0.52699 -0.52427 -0.46844 -0.43308 -0.42804 -0.41172 -0.39307 -0.38096 -0.37477 -0.35475 -0.34333 -0.33371 -0.32404 -0.31615 -0.30695 -0.28067 -0.26702 -0.25800 -0.24105 -0.21126 -0.19222 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3.893342 3.460702 5.246214 2.538308 3.405750 4.405706 2.942444 2.359895 3.738106 2.485182 0.000000 4.574232 3.308348 2.197725 3.978759 2.212632 3.493382 1.104699 3.320266 2.796931 4.892368 2.521076 4.402998 4.936056 2.338656 2.955881 4.351458 3.741473 1.781238 0.000000 2.709059 2.288473 3.468596 3.324208 3.366499 3.886840 3.926263 1.095619 2.181087 2.964590 4.341831 4.247152 3.317063 3.406456 4.283463 4.143444 4.925044 4.952460 4.215524 0.000000 4.662532 3.465623 2.297735 3.899589 3.923573 3.339234 3.368204 2.172320 1.095571 5.186518 2.522696 4.932856 4.163547 4.193868 4.954137 3.351277 4.273677 4.296820 3.406782 2.597670 0.000000 2.144898 2.733376 4.867679 4.173971 3.321945 5.212004 4.560079 2.758517 4.012040 1.109642 5.878994 4.629156 4.350323 2.859089 3.903126 5.806146 6.024261 5.472992 4.775870 2.346540 4.650467 0.000000 2.054178 3.376855 5.920121 4.461052 4.064889 5.838891 5.543823 3.985319 5.315323 1.102024 7.008890 4.569641 4.478932 3.818238 4.197882 6.446236 6.514875 6.248636 5.987496 3.689308 6.097247 1.802362 0.000000 2.142350 2.871868 5.118863 4.194603 2.830632 5.329269 4.336901 3.661091 4.774395 1.108750 6.157829 4.229451 4.645801 2.311724 2.927598 6.162568 5.861195 4.982846 4.636820 3.730888 5.637110 1.803416 1.799938 0.000000 2.3761212 1.1004753 1.0734092 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3843 LenP2D= 14035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.54D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.738473175691 -425.800513806648 -0.062040630957 -425.948709951086 -0.148196144439 -425.949457509242 -0.000747558155 -425.951000670281 -0.001543161039 -425.951050180381 -0.000049510101 -425.951067215652 -0.000017035271 -425.951068474621 -0.000001258969 -425.950828570494 0.000239904127 -425.950828863036 -0.000000292542 -425.950828848251 0.000000014785 -425.950828876143 -0.000000027892 -425.950828877253 -0.000000001110 -425.950828877491 -0.000000000238 -425.950828877517 -0.000000000026 -425.950828877511 0.000000000006 -425.950828878 16 4.243366731950e+02 -2.145338166308e+03 7.181775596411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.24094907e-01 5.39583810e-01 -3.99173668e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017379052 -0.025979155 0.002674192 0.016812640 0.011338941 0.005585158 -0.000589737 0.004518773 0.004620034 -0.004575056 -0.007693951 -0.001553272 0.007791554 0.005997138 -0.009325054 0.002583791 -0.004061946 0.000952576 0.003250554 0.003405155 -0.004413691 0.003840288 -0.002014286 0.002317347 0.013898386 0.001427460 -0.001178863 -0.029842940 0.000912855 -0.006006876 0.006795907 0.001113816 -0.000887785 -0.003994384 0.000472433 -0.006417076 -0.004391349 0.000295549 0.004705789 -0.005626280 0.001472635 0.004561230 -0.002217934 -0.006700563 -0.003477329 0.003677634 -0.000689572 0.003992868 0.004535073 0.000212603 -0.005558233 0.005470261 -0.002386692 -0.004286232 0.002763453 0.004617739 0.001564905 -0.009864392 -0.001309263 0.003691079 0.005176233 0.004098429 0.007244893 0.007185839 0.005902237 0.005356372 -0.005310468 -0.004020576 0.001973679 0.000009981 0.009070241 -0.006135712 0.029842940 0.007332728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.962355041868 -425.962365689016 -0.000010647148 -425.962365434481 0.000000254535 -425.962365763662 -0.000000329181 -425.962365765316 -0.000000001654 -425.962365765942 -0.000000000626 -425.962365766057 -0.000000000115 -425.962365766056 0.000000000001 -425.962365766 8 4.237066387322e+02 -2.125120718561e+03 7.085144393244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.750561 -9.949949 -9.927715 -9.902766 -9.892877 -9.892230 -9.889965 -9.889305 -9.888984 -9.883968 -0.919921 -0.776735 -0.673484 -0.667098 -0.662453 -0.605903 -0.542905 -0.525846 -0.518223 -0.459357 -0.426916 -0.424928 -0.402449 -0.385071 -0.379045 -0.370024 -0.353216 -0.338959 -0.331415 -0.326052 -0.316505 -0.307727 -0.279193 -0.264920 -0.256394 -0.241078 -0.209616 -0.193922 -0.017012 0.062585 0.084770 0.097319 0.100774 0.113052 0.123751 0.127119 0.132299 0.142473 0.152123 0.157090 0.163814 0.171335 0.183042 0.187429 0.199921 0.203952 0.213112 0.225017 0.238878 0.244734 0.248019 0.261651 0.275139 0.289148 0.303654 0.313906 0.314310 0.319959 0.324125 0.344298 0.344898 0.359091 0.359984 0.372564 0.390951 0.405411 0.416197 0.427878 0.466269 0.471664 0.477839 0.481124 0.505251 0.515810 0.539303 0.547385 0.582939 0.594432 0.629884 0.669107 0.682207 0.693795 0.858075 0.899578 0.916215 0.921379 0.956531 0.978547 0.986550 1.001948 1.012110 1.040000 1.050243 1.073909 1.082198 1.092007 1.116314 1.163458 1.181170 1.198317 1.217242 1.239571 1.251710 1.259951 1.329114 1.481429 1.623767 1.812051 22.389134 22.538283 22.565611 22.609469 22.625991 22.629453 22.685631 22.702592 22.738276 41.606505 29.117416 15.960523 15.958552 15.958856 15.958376 15.955843 15.958442 15.957285 15.955039 15.956925 2.453097 1.372165 1.543474 1.512146 1.409918 1.584334 1.374439 1.365741 1.496986 1.159306 0.989248 1.397077 1.049568 1.152464 1.198324 1.330284 1.188254 1.096000 1.132315 1.251892 1.275551 1.191179 1.425336 1.591488 1.343353 1.772313 1.245752 2.214060 1.386628 1.868519 1.040850 1.233924 1.239272 1.103425 1.198709 1.190274 1.178935 1.240369 1.252780 1.526920 1.285999 1.237663 1.283982 1.421774 1.231166 1.355862 1.365624 1.407020 1.542785 1.485912 1.645227 1.136013 1.273966 1.423880 1.343224 1.503644 1.797216 1.257613 1.149851 1.453102 1.837275 1.599084 1.791900 2.219058 2.102931 2.174816 2.245202 1.285380 1.902421 2.505193 2.228791 2.611645 1.764817 1.664853 1.873265 1.326654 1.969136 2.268910 1.308315 3.078473 1.953143 2.534169 2.764506 2.967322 2.877816 2.770679 3.111663 2.939234 2.978824 3.141606 3.043625 2.793290 2.821207 2.607294 2.613867 2.628294 2.767096 2.850877 2.629225 2.711055 2.782792 2.766717 2.893732 2.747701 2.748444 2.905828 3.248543 5.462997 57.411092 57.389795 57.404819 57.413226 57.392639 57.397766 57.391006 57.400823 57.376420 105.840202 4.237066387322D+02 PT790S 2017-07-14T22:25:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C H H H H H H H H H H H H H H -0.266520 0.325890 -0.182675 -0.516802 -0.523208 -0.452527 -0.472029 -0.285769 -0.231624 -0.579472 0.221090 0.223988 0.244709 0.237109 0.230158 0.230573 0.210754 0.213714 0.227644 0.245693 0.233553 0.215707 0.234298 0.215746 0.00000 -9.89223 -9.88997 -9.88930 -9.88898 -9.88397 -0.91992 -0.77674 -0.67348 -0.66710 -0.66245 -0.60590 -0.54291 -0.52585 -0.51822 -0.45936 -0.42692 -0.42493 -0.40245 -0.38507 -0.37905 -0.37002 -0.35322 -0.33896 -0.33142 -0.32605 -0.31650 -0.30773 -0.27919 -0.26492 -0.25639 -0.24108 -0.20962 -0.19392 -0.01701 0.06258 0.08477 0.09732 0.10077 0.11305 0.12375 0.12712 0.13230 0.14247 0.15212 0.15709 0.16381 0.17133 0.18304 0.18743 0.19992 0.20395 0.21311 0.22502 0.23888 0.24473 0.24802 0.26165 0.27514 0.28915 0.30365 0.31391 0.31431 0.31996 0.32413 0.34430 0.34490 0.35909 0.35998 0.37256 0.39095 0.40541 0.41620 0.42788 0.46627 0.47166 0.47784 0.48112 0.50525 0.51581 0.53930 0.54739 0.58294 0.59443 0.62988 0.66911 0.68221 0.69380 0.85808 0.89958 0.91621 0.92138 0.95653 0.97855 0.98655 1.00195 1.01211 1.04000 1.05024 1.07391 1.08220 1.09201 1.11631 1.16346 1.18117 1.19832 1.21724 1.23957 1.25171 1.25995 1.32911 1.48143 1.62377 1.81205 22.38913 22.53828 22.56561 22.60947 22.62599 22.62945 22.68563 22.70259 22.73828 41.60650 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 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0.06770 -0.01439 -0.00286 -0.01683 0.00006 0.00883 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85933 0.94165 0.93367 0.94456 1.10824 1.35796 0.17673 0.35090 0.49402 1.17450 0.81389 0.74353 0.49505 0.72194 0.88614 0.89089 -0.05127 0.04101 -0.00319 1.17434 0.81413 0.72326 0.60657 0.90905 0.85120 0.85394 0.18006 0.04376 0.03058 1.17432 0.81414 0.72642 0.62918 0.85164 0.86817 0.93318 0.10025 0.13676 0.25744 1.17432 0.81419 0.72475 0.62673 0.86581 0.90539 0.88118 0.14856 0.19469 0.15805 1.17434 0.81423 0.72479 0.62821 0.86507 0.85450 0.92229 0.14124 0.09838 0.21434 1.17434 0.81421 0.72462 0.63229 0.85015 0.91231 0.87851 0.11476 0.20522 0.14319 1.17444 0.81407 0.75469 0.49167 0.92875 0.78512 0.87765 0.10218 0.21668 0.11856 1.17445 0.81411 0.75204 0.50889 0.91128 0.78873 0.88194 0.03690 0.23590 0.11681 1.17435 0.81432 0.74490 0.68596 0.84119 0.83935 0.95303 0.15409 0.14087 0.19630 0.51865 0.26721 0.51435 0.26400 0.51429 0.24309 0.51739 0.25427 0.51400 0.26391 0.51627 0.25839 0.51565 0.28150 0.51560 0.27675 0.51620 0.26223 0.51270 0.24924 0.51518 0.25582 0.51373 0.28102 0.51406 0.25469 0.51448 0.27515 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.299451 0.287525 -0.186886 -0.491505 -0.493650 -0.437379 -0.449600 -0.263820 -0.221049 -0.544353 0.214133 0.221650 0.242620 0.228331 0.222090 0.225345 0.202855 0.207654 0.221566 0.238060 0.229000 0.205246 0.231250 0.210366 0.00000 2.61419344e-01 5.56560415e-01 -1.00760789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6645 1.4146 -0.2561 1.5838 -57.7169 -62.7379 -59.8518 -3.8903 -0.6048 0.6802 2.3853 -2.6357 0.2504 -3.8903 -0.6048 0.6802 -11.5906 -6.2563 4.4592 2.8063 8.9982 4.2085 0.3020 -0.3718 0.9901 1.3833 -964.1244 -396.2888 -353.6840 -3.1607 1.5026 6.4992 -3.8941 2.0866 15.9453 -246.4113 -229.3322 -124.0371 3.0360 3.5806 1.6831 0 -425.9623658 5.672E-9 2.969E-5 1.7734087,-1.9595805,0.1861718,-2.8923651,-0.4496575,0.5057464 C01 [X(C9H14O1)] 0.2614193 0.5565604 -0.1007608 @ -0.000010190 0.000089486 -0.000050802 -0.000044640 -0.000050309 0.000050680 -0.000014074 -0.000004986 -0.000028211 -0.000059588 -0.000030263 0.000004578 0.000005760 0.000032223 -0.000043794 0.000039006 0.000002755 -0.000004951 0.000011085 0.000004014 0.000014617 0.000037185 0.000040416 0.000013846 -0.000012834 -0.000041348 0.000003659 0.000050554 -0.000133660 0.000013833 0.000014918 -0.000017401 0.000004270 -0.000005179 0.000016655 -0.000010998 -0.000006136 0.000009824 -0.000010673 -0.000013684 0.000001123 0.000030512 -0.000004434 0.000000778 0.000012567 -0.000008994 0.000000586 -0.000006286 -0.000007877 -0.000003219 -0.000011893 -0.000002180 -0.000005227 0.000002708 0.000007830 -0.000009127 0.000008727 -0.000009957 -0.000010336 -0.000005886 0.000008288 -0.000014465 0.000001870 0.000005919 0.000044375 0.000011973 0.000006172 0.000023045 0.000001666 0.000013050 0.000055063 -0.000002012 124.09570000000001 AuxInfo=1/0/N:10,9,6,7,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,5.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3s8;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000141215 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,6,7,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,5.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3s8;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14775.inp" -scrdir="/scratch/" chk=000141215-Freq.chk nprocshared=4 mem=3GB #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 000141215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000198 0.000063 0.023890 0.007930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.174479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 566.9372988720 128 296 128 38 38 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 24 24 24 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,6,7,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,5.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3s8;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.472462 0.000000 4.072485 2.603378 0.000000 2.411353 1.558920 2.554259 0.000000 2.541803 1.565472 2.557623 2.518627 0.000000 3.802787 2.548761 1.567920 1.561813 2.970929 0.000000 3.887442 2.551448 1.565386 2.962020 1.565319 2.523310 0.000000 2.505769 1.521622 2.420189 2.494472 2.503963 2.887287 2.896856 0.000000 3.717812 2.421143 1.520759 2.892474 2.899751 2.495276 2.503366 1.361924 0.000000 1.463443 2.483285 4.935134 3.780403 3.040226 5.021628 4.491733 3.094214 4.369139 0.000000 5.176071 3.707502 1.104488 3.521803 3.524896 2.211023 2.208612 3.370374 2.192668 6.010406 0.000000 2.633436 2.172478 3.307311 1.105268 2.718720 2.223520 3.330643 3.445448 3.889203 3.992105 4.217528 0.000000 2.580426 2.172942 3.312531 1.103316 3.475919 2.220498 3.975443 2.767187 3.306271 3.999293 4.210848 1.780231 0.000000 2.822697 2.202384 3.303319 3.490034 1.104320 3.982254 2.205806 2.793026 3.312050 2.750149 4.195286 3.721988 4.332967 0.000000 2.755702 2.182792 3.312646 2.725882 1.106393 3.345390 2.222980 3.456318 3.897744 3.323361 4.221938 2.456925 3.713677 1.784500 0.000000 4.443361 3.298783 2.199014 2.210071 3.983560 1.104502 3.492373 3.298093 2.778179 5.705632 2.525684 2.961230 2.361961 4.938848 4.416100 0.000000 4.478732 3.303159 2.194172 2.211582 3.348994 1.106827 2.740915 3.889909 3.455969 5.706346 2.538013 2.365427 2.957277 4.419108 3.431755 1.780766 0.000000 4.542404 3.298457 2.191256 3.330005 2.212513 2.734768 1.106709 3.893342 3.460702 5.246213 2.538308 3.405750 4.405705 2.942443 2.359895 3.738105 2.485182 0.000000 4.574232 3.308348 2.197725 3.978759 2.212633 3.493382 1.104699 3.320266 2.796930 4.892367 2.521076 4.402998 4.936056 2.338655 2.955881 4.351458 3.741472 1.781238 0.000000 2.709058 2.288473 3.468596 3.324208 3.366499 3.886840 3.926263 1.095619 2.181087 2.964589 4.341831 4.247151 3.317062 3.406456 4.283462 4.143444 4.925044 4.952459 4.215524 0.000000 4.662532 3.465623 2.297735 3.899589 3.923574 3.339234 3.368205 2.172320 1.095572 5.186518 2.522695 4.932856 4.163547 4.193869 4.954137 3.351276 4.273677 4.296821 3.406783 2.597671 0.000000 2.144898 2.733376 4.867679 4.173972 3.321945 5.212004 4.560079 2.758518 4.012041 1.109642 5.878994 4.629156 4.350323 2.859090 3.903125 5.806146 6.024261 5.472992 4.775870 2.346540 4.650468 0.000000 2.054178 3.376855 5.920121 4.461052 4.064888 5.838890 5.543822 3.985319 5.315322 1.102024 7.008890 4.569641 4.478931 3.818238 4.197881 6.446236 6.514874 6.248635 5.987496 3.689307 6.097247 1.802362 0.000000 2.142350 2.871868 5.118863 4.194602 2.830632 5.329268 4.336901 3.661092 4.774395 1.108750 6.157829 4.229451 4.645801 2.311724 2.927597 6.162568 5.861195 4.982845 4.636819 3.730888 5.637110 1.803417 1.799938 0.000000 C9H14O 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,6,7,8,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,5.3/rA:24OCCCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3s8;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.3761212 1.1004754 1.0734093 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= 3916 NPrTT= 19558 LenC2= 3843 LenP2D= 14035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.54D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.764241280987 -425.821331728559 -0.057090447572 -425.959749417575 -0.138417689016 -425.959922722273 -0.000173304698 -425.962207450326 -0.002284728053 -425.962336680334 -0.000129230008 -425.962351623028 -0.000014942694 -425.962354709816 -0.000003086789 -425.962401248702 -0.000046538885 -425.962401357692 -0.000000108991 -425.962401356896 0.000000000796 -425.962401370356 -0.000000013460 -425.962401371016 -0.000000000660 -425.962401371103 -0.000000000087 -425.962401371107 -0.000000000004 -425.962401371104 0.000000000003 -425.962401371 16 4.237064690793e+02 -2.125120677603e+03 7.085145082804e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35188707. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 1.28D+02 7.18D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 3.99D+01 2.53D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 1.23D-01 4.71D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 1.98D-05 5.37D-04. 34 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 2.33D-09 4.75D-06. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 1.18D-13 3.00D-08. 1 vectors produced by pass 6 Test12= 4.56D-15 1.33D-09 XBig12= 1.50D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 326 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.703 0.838 81.073 0.034 -1.608 84.573 180.845 8.435 131.893 -1.327 -5.553 139.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753.500S 2017-07-14T22:28:45.000+02:00 -18.75057 -9.94994 -9.92771 -9.90277 -9.89288 -9.89223 -9.88997 -9.88930 -9.88898 -9.88396 -0.91992 -0.77674 -0.67348 -0.66710 -0.66245 -0.60590 -0.54290 -0.52585 -0.51822 -0.45936 -0.42692 -0.42493 -0.40244 -0.38507 -0.37905 -0.37002 -0.35322 -0.33895 -0.33141 -0.32605 -0.31650 -0.30772 -0.27919 -0.26492 -0.25639 -0.24108 -0.20961 -0.19393 -0.01701 0.06258 0.08476 0.09732 0.10077 0.11305 0.12375 0.12712 0.13229 0.14247 0.15212 0.15709 0.16381 0.17133 0.18304 0.18743 0.19992 0.20395 0.21311 0.22501 0.23888 0.24473 0.24802 0.26163 0.27513 0.28915 0.30366 0.31393 0.31431 0.31996 0.32414 0.34431 0.34490 0.35908 0.35999 0.37254 0.39097 0.40541 0.41617 0.42787 0.46627 0.47164 0.47784 0.48113 0.50522 0.51581 0.53931 0.54739 0.58293 0.59444 0.62984 0.66911 0.68218 0.69376 0.85807 0.89957 0.91622 0.92141 0.95651 0.97854 0.98654 1.00194 1.01212 1.04001 1.05023 1.07391 1.08219 1.09200 1.11630 1.16347 1.18119 1.19832 1.21724 1.23957 1.25170 1.25996 1.32910 1.48143 1.62377 1.81203 22.38914 22.53829 22.56561 22.60947 22.62599 22.62945 22.68563 22.70259 22.73828 41.60649 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.299399 0.287313 -0.187106 -0.491270 -0.493584 -0.437479 -0.449504 -0.263989 -0.220780 -0.544358 0.214135 0.221613 0.242569 0.228346 0.222081 0.225378 0.202887 0.207643 0.221557 0.238149 0.228922 0.205270 0.231251 0.210357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.299399 0.287313 0.027028 -0.027088 -0.043157 -0.009215 -0.020304 -0.025840 0.008142 0.102520 0.00000 -2.54453816e-01 -5.68706581e-01 -1.32391804e-02 1.08702534e+02 8.38346121e-01 8.10730921e+01 3.36038682e-02 -1.60807438e+00 8.45726771e+01 -11.8682 -0.0001 0.0005 0.0006 17.5669 28.3536 107.5563 133.5509 172.1440 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 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 107.4218 133.5241 172.1357 213.5002 265.0569 327.3186 343.6940 388.8553 414.8165 434.8523 530.9255 568.5289 619.7122 686.5495 692.2674 797.8248 801.3634 824.9614 872.5878 909.4401 935.2644 962.8632 964.0743 983.9684 994.5777 1028.0285 1053.6191 1069.8757 1083.5916 1104.5351 1112.3307 1140.1457 1156.8870 1172.1149 1198.5827 1207.3974 1234.6354 1258.3600 1268.8929 1280.2588 1309.0750 1318.0253 1333.5288 1362.4053 1434.6164 1459.3244 1464.2120 1473.6186 1474.3301 1480.1260 1489.5826 1620.2486 2941.8866 2986.4316 2990.2540 3002.2532 3012.5774 3019.4871 3039.0807 3042.6376 3048.8862 3067.1847 3080.3821 3094.9730 3124.8628 3157.3145 1.9936 1.8013 1.5588 1.9427 2.0548 2.5379 2.4799 2.9473 3.2059 3.7786 4.6228 4.6629 2.9207 2.9305 1.9324 2.7104 1.2928 1.4830 3.6519 2.3034 1.3351 1.9261 2.0098 6.4480 2.0963 2.5378 2.4207 3.4362 1.8988 1.4203 1.2922 1.2627 1.3669 1.4834 1.3504 1.3560 1.3083 1.4280 1.3655 1.4210 1.5496 1.3392 1.5433 1.8567 1.1317 1.0641 1.0697 1.0807 1.0862 1.0514 1.0979 6.3712 1.0329 1.0592 1.0604 1.0624 1.0624 1.1014 1.0882 1.1019 1.1021 1.1042 1.1037 1.0983 1.0861 1.1047 0.0136 0.0189 0.0272 0.0522 0.0851 0.1602 0.1726 0.2626 0.3250 0.4210 0.7678 0.8880 0.6609 0.8138 0.5456 1.0165 0.4891 0.5946 1.6383 1.1224 0.6881 1.0521 1.1006 3.6782 1.2218 1.5802 1.5833 2.3174 1.3136 1.0209 0.9420 0.9671 1.0779 1.2007 1.1430 1.1647 1.1750 1.3323 1.2953 1.3723 1.5645 1.3707 1.6170 2.0305 1.3723 1.3352 1.3512 1.3827 1.3910 1.3571 1.4353 9.8546 5.2671 5.5658 5.5863 5.6420 5.6808 5.9165 5.9216 6.0101 6.0359 6.1206 6.1703 6.1986 6.2487 6.4882 4.4795 0.3631 2.2342 1.5971 3.9880 4.5021 3.1991 1.0603 1.4461 1.1502 5.1203 0.3014 0.2336 20.4404 34.1832 1.2622 3.6202 3.5011 3.3398 10.4294 0.1039 1.7821 6.5144 15.5035 10.9916 3.3859 2.8098 71.8370 21.7218 8.0016 0.9846 12.3167 10.6288 7.3620 2.7537 1.4871 1.1333 2.0584 8.5583 1.0368 10.2622 0.7963 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