Gaussian 09 GINC-KIMIK2033 CBGUSER 000142592 EM64L-G09RevD.01 17-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 200.14859999999993 0 1 AuxInfo=1/0/N:16,8,9,14,13,12,11,10,6,15,7,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s11;s12s13;s1s2;s15;s3;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1490.inp" -scrdir="/scratch/" chk=000142592.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 000142592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 16 16 16 4 15 15 4 5 6 17 8 9 7 11 10 18 10 12 19 20 21 22 23 24 25 13 26 14 27 14 28 29 16 30 31 32 1.4299 1.364 1.2236 1.5225 1.5043 1.5163 1.0926 1.53 1.5291 1.4028 1.3845 1.342 1.0815 1.4526 1.3842 1.0964 1.0964 1.0936 1.0951 1.0977 1.0942 1.0771 1.3969 1.0802 1.3971 1.0848 1.4052 1.0869 1.0868 1.4987 1.0928 1.0925 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 6 1 1 1 3 3 8 3 3 7 3 3 10 5 5 10 4 4 4 19 19 20 4 4 4 22 22 23 6 6 7 5 5 13 7 7 14 11 11 14 12 12 13 1 1 2 15 15 15 30 30 31 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 5 6 17 6 17 17 3 8 9 8 9 9 7 11 11 10 18 18 10 12 12 19 20 21 20 21 21 22 23 24 23 24 24 7 25 25 13 26 26 14 27 27 14 28 28 13 29 29 2 16 16 30 31 32 31 32 32 115.4936 113.1392 112.1205 115.3964 100.6563 108.006 106.3021 108.7751 108.3537 107.3388 111.0842 110.7786 110.3898 109.5068 129.3935 121.0967 112.8217 123.6626 123.5007 109.1882 121.1868 129.6249 110.9289 111.1034 113.9875 107.4198 107.1113 105.9316 112.5724 109.5571 113.3426 104.9148 109.0035 106.9657 107.8256 127.115 125.0573 118.1081 122.8438 119.0326 118.0643 121.4815 120.4541 120.7685 119.7291 119.5014 120.7746 119.7056 119.5196 126.3693 109.5771 124.0535 109.579 110.4712 109.2814 110.3768 108.9901 108.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 4 4 5 5 5 6 6 6 17 17 17 4 4 6 6 17 17 4 4 5 5 17 17 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 3 3 11 11 3 3 7 7 3 3 18 18 5 5 12 12 5 5 10 10 5 5 26 26 7 7 27 27 11 11 28 28 1 1 1 2 2 2 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 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 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 4 4 4 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 3 8 9 2 16 1 8 9 1 8 9 1 8 9 7 11 7 11 7 11 10 18 10 18 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 12 10 12 13 26 13 26 7 25 7 25 6 25 6 25 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 30 31 32 30 31 32 -60.0097 60.8609 -179.9214 0.0138 179.9791 -60.8203 -179.9971 56.9323 -173.8231 67.0001 -56.0705 64.2797 -54.8972 -177.9677 -120.1823 60.4539 -0.3743 -179.7382 110.8178 -68.546 120.8353 -60.5308 0.2969 178.9309 -112.207 66.427 41.6247 161.0413 -79.3703 161.0538 -79.5296 40.0587 -75.6524 43.7642 163.3526 56.622 -59.7037 -179.082 -62.0043 -178.33 62.2917 174.5245 58.1988 -61.1795 0.3408 -179.7762 179.7667 -0.3503 179.6471 1.0939 0.3474 -178.2059 -0.1108 179.3815 -178.7474 0.745 -0.1449 -179.6504 179.985 0.4795 0.1341 -179.8949 179.9906 -0.0384 -0.1456 -179.7707 178.4642 -1.1608 0.0671 179.9195 -179.9042 -0.0518 -0.0612 -179.9138 179.5647 -0.2879 71.0481 -50.7716 -169.59 -108.9856 129.1948 10.3763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7794 LenP2D= 26442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.88D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00367 0.00669 0.00782 0.00967 0.01380 0.01598 0.01676 0.01861 0.01933 0.02063 0.02091 0.02099 0.02209 0.02215 0.02224 0.02257 0.03222 0.03732 0.04626 0.04818 0.05162 0.05469 0.05491 0.05710 0.05794 0.06538 0.06663 0.07351 0.07501 0.08402 0.14395 0.15173 0.15611 0.15950 0.15990 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16049 0.16070 0.16178 0.16533 0.16771 0.19539 0.20250 0.20859 0.22000 0.22678 0.23715 0.24842 0.25189 0.25539 0.28267 0.29539 0.30019 0.30645 0.31177 0.32772 0.33946 0.34068 0.34088 0.34241 0.34306 0.34399 0.34493 0.34516 0.34603 0.34689 0.35182 0.35214 0.35440 0.35878 0.36048 0.36332 0.37577 0.39581 0.40814 0.42879 0.44511 0.46076 0.47447 0.49143 0.53623 0.57612 0.91811 RFO step: Lambda=-1.97883264D-07. 1 2 0.00098285 0.00000041 0.00000022 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.88972 2.63535 2.37035 2.96360 2.88881 2.88756 2.09905 2.91538 2.90122 2.70477 2.65736 2.58979 2.06455 2.78411 2.66938 2.08719 2.08631 2.08109 2.08202 2.08553 2.08637 2.06625 2.68268 2.06843 2.67451 2.07111 2.67739 2.07111 2.07122 2.86482 2.08767 2.08477 2.07810 2.11646 2.03133 1.97736 1.85033 1.78566 1.91979 1.89729 1.89899 1.89814 1.78805 1.95705 1.96754 1.94488 1.90097 2.28585 2.09607 1.93661 2.14477 2.20066 1.88996 2.11078 2.28240 1.91332 1.91323 1.95290 1.87912 1.89800 1.90574 1.93433 1.92433 1.91434 1.89638 1.89421 1.89959 1.91107 2.20002 2.17199 2.07699 2.11100 2.09518 2.07049 2.10949 2.10320 2.10813 2.08843 2.08662 2.10389 2.09246 2.08683 2.17835 1.91721 2.18761 1.91585 1.93168 1.91398 1.87061 1.90753 1.92365 -1.10907 1.02730 3.08756 0.04757 -3.08766 -1.12626 3.05657 0.84467 3.09373 0.99339 -1.21852 1.01443 -1.08592 2.98536 -2.19319 0.97519 -0.02789 3.14049 1.98601 -1.12879 2.22987 -0.96026 0.02899 3.12204 -2.00122 1.09184 0.82182 2.88093 -1.28536 2.92266 -1.30141 0.81548 -1.13645 0.92266 3.03955 0.96518 -1.13522 3.05638 -1.07280 3.10998 1.01840 2.99201 0.89161 -1.19998 0.01824 -3.11447 3.13645 0.00374 3.11403 -0.03510 0.00173 3.13578 -0.01948 3.10677 -3.11063 0.01562 0.00062 -3.12593 3.13216 0.00560 -0.00553 3.13334 -3.13599 0.00288 -0.00532 3.13904 -3.13945 0.00491 0.00193 -3.14129 -3.13696 0.00301 0.00352 -3.13645 -3.14084 0.00237 1.20643 -0.85490 -2.98088 -1.92876 2.29309 0.16711 0.00010 -0.00007 0.00008 -0.00011 -0.00005 -0.00004 -0.00001 -0.00001 0.00005 -0.00007 -0.00006 -0.00009 -0.00002 -0.00006 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00003 -0.00011 -0.00013 0.00000 -0.00004 0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00006 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00007 0.00000 -0.00002 -0.00003 0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00000 -0.00004 0.00005 0.00006 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0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00013 -0.00008 -0.00012 0.00012 0.00017 0.00014 0.00054 -0.00021 0.00013 -0.00037 0.00003 0.00009 -0.00002 -0.00001 0.00011 -0.00011 -0.00006 -0.00008 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00009 -0.00001 -0.00002 0.00001 -0.00023 0.00034 -0.00023 -0.00008 0.00000 -0.00010 0.00008 0.00007 -0.00023 -0.00014 -0.00020 0.00031 0.00018 -0.00001 -0.00005 0.00006 -0.00007 -0.00013 0.00020 0.00002 0.00001 -0.00003 0.00001 -0.00006 -0.00007 0.00005 -0.00007 0.00015 -0.00008 0.00008 0.00002 -0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 -0.00005 0.00006 -0.00001 -0.00004 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00012 -0.00018 -0.00010 -0.00014 -0.00001 0.00007 0.00008 0.00011 0.00069 0.00035 0.00038 -0.00054 -0.00048 -0.00054 -0.00018 -0.00050 -0.00061 -0.00024 -0.00057 -0.00052 -0.00015 -0.00048 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0.00005 -0.00007 -0.00013 0.00020 0.00001 0.00001 -0.00002 -0.00001 -0.00012 -0.00006 0.00006 -0.00006 0.00019 -0.00009 0.00009 0.00004 0.00001 -0.00005 0.00000 0.00004 -0.00001 -0.00003 -0.00005 0.00004 0.00001 -0.00004 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00012 -0.00019 -0.00010 -0.00016 0.00002 0.00004 0.00007 0.00012 0.00054 0.00020 0.00024 -0.00056 -0.00024 -0.00093 -0.00060 -0.00086 -0.00101 -0.00068 -0.00093 -0.00089 -0.00056 -0.00082 -0.00014 -0.00009 -0.00025 -0.00020 -0.00016 -0.00012 0.00075 0.00078 0.00049 0.00051 0.00051 0.00053 -0.00041 -0.00041 -0.00029 -0.00061 -0.00061 -0.00050 -0.00028 -0.00028 -0.00016 0.00081 0.00080 0.00072 0.00069 0.00068 0.00060 0.00062 0.00061 0.00052 -0.00005 0.00004 -0.00009 0.00000 -0.00005 -0.00022 0.00000 -0.00017 -0.00055 -0.00011 -0.00056 -0.00013 0.00038 -0.00005 0.00027 -0.00015 0.00002 -0.00021 0.00013 -0.00010 -0.00002 -0.00009 0.00015 0.00007 -0.00003 -0.00008 0.00019 0.00015 0.00003 0.00008 0.00011 0.00016 -0.00054 -0.00042 -0.00049 -0.00022 -0.00011 -0.00018 2.89022 2.63520 2.37046 2.96326 2.88872 2.88753 2.09904 2.91534 2.90137 2.70464 2.65727 2.58968 2.06452 2.78402 2.66933 2.08719 2.08631 2.08107 2.08197 2.08549 2.08638 2.06624 2.68265 2.06843 2.67445 2.07109 2.67732 2.07110 2.07121 2.86484 2.08765 2.08474 2.07807 2.11626 2.03164 1.97711 1.85021 1.78569 1.91973 1.89737 1.89902 1.89796 1.78797 1.95685 1.96782 1.94502 1.90095 2.28582 2.09612 1.93654 2.14464 2.20087 1.88997 2.11079 2.28238 1.91332 1.91310 1.95284 1.87918 1.89794 1.90593 1.93424 1.92442 1.91439 1.89639 1.89416 1.89959 1.91111 2.20001 2.17196 2.07694 2.11103 2.09519 2.07046 2.10947 2.10326 2.10814 2.08841 2.08664 2.10391 2.09245 2.08682 2.17842 1.91733 2.18742 1.91575 1.93153 1.91401 1.87064 1.90761 1.92377 -1.10853 1.02750 3.08780 0.04701 -3.08790 -1.12720 3.05597 0.84381 3.09273 0.99271 -1.21946 1.01354 -1.08648 2.98454 -2.19333 0.97509 -0.02814 3.14029 1.98585 -1.12891 2.23062 -0.95948 0.02948 3.12256 -2.00071 1.09237 0.82141 2.88053 -1.28565 2.92205 -1.30202 0.81498 -1.13673 0.92238 3.03939 0.96600 -1.13442 3.05710 -1.07210 3.11067 1.01900 2.99263 0.89221 -1.19946 0.01819 -3.11444 3.13636 0.00374 3.11398 -0.03532 0.00173 3.13562 -0.02003 3.10666 -3.11119 0.01549 0.00100 -3.12598 3.13243 0.00545 -0.00551 3.13313 -3.13586 0.00279 -0.00534 3.13895 -3.13930 0.00498 0.00189 -3.14137 -3.13676 0.00316 0.00355 -3.13637 -3.14073 0.00253 1.20589 -0.85533 -2.98138 -1.92898 2.29299 0.16694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000025 0.003445 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.474773e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 16 16 16 4 15 15 4 5 6 17 8 9 7 11 10 18 10 12 19 20 21 22 23 24 25 13 26 14 27 14 28 29 16 30 31 32 1.5292 1.3946 1.2543 1.5683 1.5287 1.528 1.1108 1.5428 1.5353 1.4313 1.4062 1.3705 1.0925 1.4733 1.4126 1.1045 1.104 1.1013 1.1018 1.1036 1.1041 1.0934 1.4196 1.0946 1.4153 1.096 1.4168 1.096 1.096 1.516 1.1047 1.1032 1.0997 -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 = 0.0|-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 = -0.0001|-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 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 4 4 4 4 5 5 6 1 1 1 3 3 8 3 3 7 3 3 10 5 5 10 4 4 4 19 19 20 4 4 4 22 22 23 6 6 7 5 5 13 7 7 14 11 11 14 12 12 13 1 1 2 15 15 15 30 30 31 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 5 6 17 6 17 17 3 8 9 8 9 9 7 11 11 10 18 18 10 12 12 19 20 21 20 21 21 22 23 24 23 24 24 7 25 25 13 26 26 14 27 27 14 28 28 13 29 29 2 16 16 30 31 32 31 32 32 121.2642 116.3865 113.2941 106.0159 102.3109 109.9959 108.7069 108.8039 108.7554 102.4479 112.1305 112.7319 111.4334 108.9177 130.9696 120.0957 110.9594 122.8863 126.0888 108.2869 120.939 130.7717 109.6253 109.6198 111.8931 107.6654 108.7472 109.1908 110.8292 110.2562 109.6839 108.6548 108.5302 108.8382 109.4963 126.0517 124.4458 119.0026 120.9512 120.0448 118.6305 120.8651 120.5042 120.7868 119.6582 119.5548 120.5443 119.8891 119.5666 124.8101 109.8479 125.341 109.7701 110.6772 109.6632 107.1778 109.2936 110.2169 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 4 4 5 5 5 6 6 6 17 17 17 4 4 6 6 17 17 4 4 5 5 17 17 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 3 3 11 11 3 3 7 7 3 3 18 18 5 5 12 12 5 5 10 10 5 5 26 26 7 7 27 27 11 11 28 28 1 1 1 2 2 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 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 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 4 4 4 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 3 8 9 2 16 1 8 9 1 8 9 1 8 9 7 11 7 11 7 11 10 18 10 18 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 12 10 12 13 26 13 26 7 25 7 25 6 25 6 25 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 30 31 32 30 31 -63.5449 58.8598 176.9043 2.7253 -176.91 -64.5301 175.1288 48.3958 177.2579 56.9168 -69.8162 58.1224 -62.2187 171.0483 -125.6608 55.8742 -1.598 179.937 113.7901 -64.675 127.7623 -55.019 1.661 178.8798 -114.6612 62.5576 47.0867 165.0654 -73.6458 167.4559 -74.5654 46.7234 -65.114 52.8647 174.1534 55.3008 -65.0435 175.1177 -61.4667 178.189 58.3501 171.4295 51.0852 -68.7537 1.045 -178.4462 179.7055 0.2142 178.4205 -2.0111 0.0989 179.6672 -1.1163 178.005 -178.2261 0.8952 0.0358 -179.1028 179.4596 0.321 -0.3168 179.5273 -179.6789 0.1652 -0.305 179.8537 -179.8774 0.2814 0.1103 -179.9828 -179.7344 0.1724 0.2017 -179.7054 -179.9569 0.136 69.1231 -48.9824 -170.7921 -110.5098 131.3846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,8,9,14,13,12,11,10,6,15,7,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s11;s12s13;s1s2;s15;s3;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310192 0.000000 2.400814 2.794591 0.000000 1.429883 2.722177 1.522496 0.000000 2.923152 3.690547 1.504282 2.526034 0.000000 3.756152 4.071743 1.516330 2.521088 2.325017 0.000000 4.189810 4.941211 2.374891 3.489993 1.402832 2.259372 0.000000 2.400695 2.805735 2.516940 1.530031 3.872735 3.071532 4.707123 0.000000 2.384520 4.219561 2.511561 1.529104 2.975579 2.953540 3.537348 2.511850 0.000000 4.576095 5.111800 2.383040 3.481505 2.327582 1.342029 1.452640 4.310630 3.525611 0.000000 3.001627 3.888997 2.612155 3.242740 1.384529 3.694295 2.427170 4.677333 3.671949 3.643721 0.000000 5.215060 6.078424 3.693924 4.713028 2.427925 3.610377 1.384160 6.026520 4.564780 2.567241 2.834688 0.000000 4.303337 5.248569 3.836444 4.521655 2.385493 4.636399 2.767375 5.998425 4.658210 4.201608 1.396881 2.436338 0.000000 5.247176 6.194089 4.254410 5.122743 2.768089 4.603527 2.384858 6.568021 5.034016 3.786705 2.436034 1.397147 1.405218 0.000000 1.363972 1.223606 2.846817 2.363019 3.461009 4.292740 4.821438 2.850814 3.654362 5.209917 3.391841 5.854057 4.732404 5.803513 0.000000 2.340144 2.407673 4.203030 3.669155 4.471990 5.696681 5.873215 4.202631 4.705407 6.488264 3.953152 6.702004 5.087547 6.356261 1.498659 0.000000 2.766979 2.189808 1.092635 2.222330 2.114914 2.103150 3.023772 2.801964 3.501083 3.017074 2.968768 4.273380 4.222200 4.744676 2.661823 4.026740 0.000000 4.305419 4.383411 2.299296 2.963377 3.374553 1.081462 3.301661 2.965086 3.414046 2.138398 4.720507 4.614343 5.712009 5.668871 4.765977 6.240837 2.650179 0.000000 2.537458 3.146794 3.451980 2.177476 4.675594 4.129111 5.607822 1.096358 2.898216 5.318680 5.278615 6.870273 6.600015 7.289988 2.970268 4.058150 3.722222 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0.000000 4.583113 5.619903 3.915250 4.691438 2.434855 4.738987 2.812236 6.183782 4.733644 4.265235 1.419611 2.459369 0.000000 5.564720 6.559634 4.334334 5.320725 2.826637 4.712757 2.431929 6.745384 5.231483 3.857454 2.466095 1.415289 1.416812 0.000000 1.394569 1.254335 3.107589 2.548861 3.788663 4.524761 5.164966 3.051362 3.730120 5.489593 3.766160 6.234153 5.127085 6.205648 0.000000 2.382998 2.464039 4.475558 3.843154 4.845824 5.953513 6.274286 4.394993 4.718226 6.809322 4.413559 7.161973 5.596063 6.860812 1.515995 0.000000 2.684890 2.326427 1.110771 2.157436 2.175315 2.158106 3.113216 2.791311 3.496102 3.083283 3.046405 4.384467 4.327731 4.863602 2.730563 4.141529 0.000000 4.391265 4.536952 2.311131 2.986071 3.435251 1.092512 3.381991 2.892877 3.667091 2.199002 4.803071 4.728354 5.822797 5.793085 4.920276 6.413525 2.682699 0.000000 2.629348 3.375200 3.523607 2.178212 4.794546 4.129828 5.724766 1.104493 2.828003 5.364768 5.464342 7.032597 6.816122 7.494915 3.167237 4.248751 3.717374 3.957588 0.000000 3.445662 4.041858 2.942627 2.177793 4.318150 2.866601 4.848756 1.104027 2.729905 4.106061 5.372944 6.214316 6.625015 6.980620 4.124328 5.480864 3.341359 2.421765 1.782932 0.000000 2.878522 2.471484 2.755397 2.204516 4.243747 3.240433 5.101010 1.101264 3.509142 4.593018 5.103560 6.486868 6.483976 7.069968 2.926381 4.337897 2.524196 2.948963 1.792912 1.797492 0.000000 2.575242 4.717822 2.854107 2.184908 2.752908 3.633973 3.502813 3.500171 1.101760 3.957176 3.019815 4.309262 3.907897 4.468695 3.930951 4.705974 3.790595 4.334739 3.782454 3.782605 4.360049 0.000000 2.654415 4.718381 3.539105 2.179039 4.107915 4.170456 4.887738 2.724364 1.103616 4.900561 4.557542 5.904332 5.622166 6.213255 3.968062 4.761816 4.319373 4.464744 2.562426 2.941402 3.776183 1.791566 0.000000 3.377387 5.086541 2.812613 2.172059 3.305532 2.860844 3.615044 2.857671 1.104062 3.362559 4.181988 4.671883 5.110056 5.317828 4.640855 5.749066 3.833808 3.215849 3.307802 2.603330 3.823321 1.790528 1.795493 0.000000 5.846189 6.372711 3.448947 4.582288 3.400955 2.199424 2.277824 5.175054 4.702271 1.093412 4.673280 3.018918 5.064345 4.399756 6.554591 7.895012 4.078455 2.657517 6.193309 4.752373 5.407849 4.846255 5.717848 4.040532 0.000000 2.666864 3.699828 2.979487 3.300026 2.181455 4.343248 3.458155 4.717955 3.744269 4.534999 1.094564 3.957183 2.183880 3.454993 3.024972 3.419510 3.146477 5.272974 5.179100 5.441605 4.938556 3.140637 4.447257 4.497967 5.578542 0.000000 6.523439 7.375259 4.594563 5.766935 3.471293 4.226307 2.187468 6.929188 5.623719 2.942172 3.958664 1.095984 3.453979 2.186078 7.256185 8.234887 5.230652 5.140763 7.830996 6.834554 7.249931 5.153536 6.681044 5.278391 2.929723 5.053151 0.000000 5.084053 6.124659 4.835108 5.456866 3.428067 5.781649 3.908179 6.964789 5.467214 5.359648 2.180883 3.447223 1.095986 2.177246 5.525435 5.708599 5.157889 6.855128 7.496130 7.496897 7.258032 4.557014 6.242711 5.959905 6.155764 2.509966 4.352970 0.000000 6.589098 7.595235 5.429016 6.394673 3.922569 5.743705 3.428899 7.830452 6.216861 4.783859 3.453493 2.179534 2.177423 1.096045 7.216801 7.769692 5.940038 6.810563 8.563191 8.046160 8.166006 5.390848 7.163913 6.273195 5.177135 4.351873 2.517804 2.498240 0.000000 2.722874 3.116501 5.095301 4.154809 5.587930 6.509771 6.998455 4.492567 4.850839 7.444152 5.227464 7.929767 6.413823 7.664610 2.156777 1.104745 4.872613 6.873145 4.072534 5.562153 4.549251 4.934424 4.638526 5.907949 8.515822 4.256313 8.991251 6.519655 8.576658 0.000000 2.582372 3.229755 4.604198 4.077377 4.626390 6.126246 6.044001 4.946509 4.705539 6.793870 3.909098 6.752198 4.922751 6.264687 2.167122 1.103211 4.427729 6.742432 4.866251 5.975967 5.040575 4.436945 4.812643 5.762734 7.886577 2.835036 7.844671 4.881942 7.092711 1.776916 0.000000 3.322958 2.617262 5.105130 4.678103 5.482431 6.556170 6.892547 5.100621 5.705175 7.420278 5.022952 7.756744 6.149362 7.423673 2.151621 1.099681 4.559713 6.978014 5.006676 6.198186 4.828493 5.712074 5.801303 6.695494 8.494519 4.031901 8.824429 6.201657 8.303868 1.797934 1.806892 0.000000 0.8469930 0.4091431 0.3262832 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 190 190 191 191 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7734 LenP2D= 25964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.46D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -692.247895901232 -692.293509250213 -0.045613348982 -692.472656940363 -0.179147690150 -691.843137032200 0.629519908164 -692.544642195182 -0.701505162983 -692.602181940307 -0.057539745124 -692.603412147417 -0.001230207111 -692.603480044913 -0.000067897496 -692.603490892924 -0.000010848010 -692.603386013628 0.000104879296 -692.603385868886 0.000000144742 -692.603386359077 -0.000000490191 -692.603386466558 -0.000000107481 -692.603386505798 -0.000000039240 -692.603386506730 -0.000000000932 -692.603386506818 -0.000000000088 -692.603386506848 -0.000000000030 -692.603386506833 0.000000000015 -692.603386507 18 6.903591047457e+02 -3.870105080010e+03 1.359023306364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.49234307e-02 7.00469476e-02 -6.04412883e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005375942 -0.020485926 -0.017548721 0.005819759 0.018265105 0.038988586 -0.029986869 0.012512901 0.007854302 -0.004062656 0.040895045 0.002160668 0.011498893 -0.002188155 0.002077770 0.022420432 0.017034707 0.005289112 -0.008545520 0.008563342 -0.000562466 0.006831259 0.016090356 0.002259476 0.006478181 -0.006891247 -0.013917232 -0.013024027 -0.004636016 -0.001152418 0.001810091 -0.007294277 0.001459636 -0.014723279 -0.003089430 -0.001832841 -0.008348189 -0.010436233 -0.002550803 -0.007031192 -0.008931930 -0.002782609 0.011982498 -0.038889037 -0.019105226 0.001646445 -0.006174881 0.007010965 0.013154190 -0.002266110 0.003083604 0.007761936 0.006087212 0.001784444 0.003234325 -0.001219243 -0.005514164 -0.003016513 0.004257545 -0.004258732 -0.000682050 -0.003860114 0.004390757 -0.005712486 -0.003488468 0.002733980 0.006312302 0.001100551 -0.002671581 -0.001799386 0.003009379 0.005080744 -0.007341587 0.007708037 0.001243006 0.007870487 -0.002940016 -0.000607344 -0.006278815 0.004022742 0.000302170 -0.000651011 -0.006218504 -0.001153225 -0.005284996 -0.003635945 -0.001231309 0.003612107 -0.002159874 -0.006899004 -0.002362541 -0.003570925 -0.007632007 0.003042270 -0.001170594 0.003700460 0.040895045 0.010758473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -692.627645153029 -692.627682447479 -0.000037294450 -692.627681963320 0.000000484159 -692.627730107970 -0.000048144650 -692.627729809220 0.000000298750 -692.627730374830 -0.000000565609 -692.627730552329 -0.000000177500 -692.627730578578 -0.000000026249 -692.627730579915 -0.000000001337 -692.627730580021 -0.000000000106 -692.627730580042 -0.000000000021 -692.627730580031 0.000000000010 -692.627730580 12 6.891242288935e+02 -3.799215645512e+03 1.324401616575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800452 -18.759705 -10.031168 -9.980883 -9.915017 -9.908402 -9.908260 -9.907315 -9.905931 -9.905431 -9.903164 -9.902784 -9.902379 -9.901999 -9.890510 -9.885740 -1.001339 -0.927777 -0.800730 -0.750781 -0.726418 -0.681882 -0.676038 -0.645058 -0.628265 -0.624715 -0.561510 -0.546680 -0.523195 -0.500092 -0.473026 -0.453092 -0.432188 -0.426213 -0.416470 -0.410321 -0.406040 -0.400454 -0.380419 -0.377261 -0.369571 -0.364097 -0.355458 -0.343320 -0.339497 -0.335326 -0.329485 -0.320909 -0.316542 -0.307788 -0.302749 -0.289165 -0.285547 -0.266527 -0.252065 -0.225842 -0.215797 -0.193986 -0.059172 -0.047989 -0.033829 0.009101 0.044137 0.079984 0.090464 0.103718 0.106951 0.110253 0.118213 0.122580 0.126251 0.127074 0.138668 0.147720 0.150025 0.153662 0.157265 0.159901 0.163636 0.171513 0.174739 0.183012 0.190580 0.196656 0.206833 0.210855 0.215172 0.228819 0.235844 0.243450 0.248476 0.254525 0.257966 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85925 0.94740 0.92257 1.16664 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0.25067 1.17442 0.81416 0.75505 0.52808 0.92975 0.90748 0.76426 0.10553 0.01357 0.23962 1.17468 0.81401 0.81376 0.22710 0.74821 0.86626 0.81021 0.11997 0.04356 0.07386 1.17417 0.81430 0.72588 0.72429 0.92393 0.87206 0.94761 0.20325 0.15783 0.22090 0.49904 0.19769 0.51490 0.23466 0.50846 0.26387 0.51039 0.26416 0.50793 0.22648 0.50867 0.23790 0.51009 0.26928 0.50762 0.26925 0.51399 0.23436 0.51683 0.24044 0.51578 0.24076 0.51614 0.26085 0.51619 0.25971 0.50284 0.25014 0.50415 0.25290 0.50514 0.24934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.289186 -0.261419 -0.315335 0.370618 0.264045 -0.275224 0.297538 -0.756689 -0.736871 -0.432233 -0.400179 -0.422572 -0.244736 -0.231928 0.308380 -0.764232 0.303262 0.250440 0.227665 0.225452 0.265595 0.253427 0.220624 0.223132 0.251649 0.242731 0.243455 0.223014 0.224095 0.247015 0.242946 0.245523 0.00000 5.48469218e-02 8.66427792e-02 -7.25814795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1394 0.2202 -1.8448 1.8632 -88.3417 -83.1992 -102.7980 -2.5592 -5.1556 1.7807 3.1046 8.2471 -11.3517 -2.5592 -5.1556 1.7807 -32.1216 -13.3425 -3.8183 2.4056 -12.4865 -18.4032 -5.8042 3.7223 2.2757 -4.8881 -2757.0549 -1289.1201 -505.0639 -27.0067 -54.5741 4.7351 16.0848 -16.8916 -13.7676 -640.8387 -643.5247 -319.5868 17.2643 11.5937 12.8055 0 -692.6277306 2.829E-9 4.215E-5 2.3082184,6.1315038,-8.4397223,-1.9026834,-3.8330533,1.3239365 C01 [X(C14H16O2)] 0.0548469 0.0866428 -0.7258148 @ 0.000130253 -0.000113751 0.000007662 0.000032277 0.000022057 0.000079651 0.000025500 -0.000026848 -0.000037735 -0.000145487 0.000100846 0.000120813 -0.000057200 0.000014672 0.000008538 -0.000069670 0.000027406 -0.000022609 0.000044125 0.000004302 -0.000015924 -0.000000524 0.000038660 0.000050836 0.000011982 -0.000011117 -0.000080942 0.000072293 -0.000059302 0.000011756 0.000001998 0.000039350 0.000021844 0.000009109 -0.000005314 -0.000016692 -0.000023911 0.000030981 0.000016257 0.000041442 0.000017692 0.000004375 -0.000107263 -0.000003096 -0.000145525 0.000028451 -0.000047724 0.000043477 0.000005382 -0.000017679 -0.000016327 0.000024577 -0.000021602 -0.000032086 0.000004136 -0.000013316 0.000004991 -0.000011542 -0.000018757 -0.000018221 0.000005205 -0.000024166 -0.000018509 0.000005022 0.000015171 0.000016702 -0.000019912 -0.000013144 0.000012622 0.000001107 -0.000003924 -0.000010784 0.000009717 -0.000005589 -0.000003772 -0.000013468 0.000001682 -0.000005594 0.000015500 0.000004839 0.000008433 0.000000485 0.000012696 0.000004141 0.000005937 0.000010657 0.000006356 -0.000014404 0.000004604 0.000003707 -0.000007035 0.000025708 0.000008301 -0.000004085 0.000014007 -0.000005743 200.14859999999993 AuxInfo=1/0/N:16,8,9,14,13,12,11,10,6,15,7,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s11;s12s13;s1s2;s15;s3;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000142592 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,8,9,14,13,12,11,10,6,15,7,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s11;s12s13;s1s2;s15;s3;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17011.inp" -scrdir="/scratch/" chk=000142592-Freq.chk nprocshared=8 mem=21GB #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 000142592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000059 0.111142 0.020945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.288186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.0620695208 192 448 192 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,8,9,14,13,12,11,10,6,15,7,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s11;s12s13;s1s2;s15;s3;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348475 0.000000 2.518698 3.084744 0.000000 1.529172 2.917958 1.568272 0.000000 3.126732 4.014423 1.528690 2.631975 0.000000 3.902339 4.303334 1.528030 2.586435 2.380728 0.000000 4.450118 5.259830 2.409207 3.641352 1.431304 2.323029 0.000000 2.497102 3.035779 2.581176 1.542754 3.977428 3.066817 4.809523 0.000000 2.389031 4.362843 2.584040 1.535258 3.062043 3.202031 3.786864 2.543250 0.000000 4.787179 5.368894 2.389808 3.596081 2.354260 1.370460 1.473290 4.348972 3.840941 0.000000 3.225990 4.254043 2.670810 3.366773 1.406214 3.772956 2.458579 4.837690 3.667071 3.687045 0.000000 5.523371 6.419959 3.755178 4.902956 2.474457 3.703747 1.412574 6.168490 4.840682 2.623757 2.862692 0.000000 4.583112 5.619903 3.915250 4.691438 2.434855 4.738987 2.812235 6.183782 4.733644 4.265236 1.419611 2.459370 0.000000 5.564720 6.559634 4.334334 5.320724 2.826637 4.712756 2.431929 6.745384 5.231483 3.857454 2.466094 1.415289 1.416811 0.000000 1.394570 1.254335 3.107590 2.548862 3.788664 4.524762 5.164966 3.051362 3.730120 5.489594 3.766160 6.234153 5.127085 6.205648 0.000000 2.382999 2.464039 4.475559 3.843155 4.845825 5.953514 6.274286 4.394994 4.718226 6.809322 4.413560 7.161974 5.596063 6.860812 1.515996 0.000000 2.684890 2.326427 1.110771 2.157436 2.175314 2.158106 3.113216 2.791311 3.496101 3.083283 3.046405 4.384467 4.327731 4.863601 2.730563 4.141529 0.000000 4.391265 4.536952 2.311131 2.986071 3.435250 1.092512 3.381991 2.892878 3.667092 2.199002 4.803071 4.728353 5.822797 5.793085 4.920276 6.413526 2.682698 0.000000 2.629348 3.375199 3.523607 2.178211 4.794545 4.129827 5.724766 1.104492 2.828002 5.364767 5.464343 7.032597 6.816122 7.494915 3.167237 4.248751 3.717373 3.957588 0.000000 3.445662 4.041858 2.942627 2.177793 4.318150 2.866601 4.848756 1.104027 2.729905 4.106061 5.372945 6.214316 6.625015 6.980619 4.124328 5.480864 3.341359 2.421766 1.782931 0.000000 2.878521 2.471484 2.755397 2.204517 4.243747 3.240434 5.101010 1.101264 3.509141 4.593018 5.103560 6.486868 6.483976 7.069967 2.926381 4.337897 2.524196 2.948964 1.792911 1.797492 0.000000 2.575242 4.717822 2.854107 2.184908 2.752909 3.633973 3.502814 3.500171 1.101759 3.957176 3.019816 4.309262 3.907897 4.468696 3.930951 4.705975 3.790595 4.334739 3.782454 3.782604 4.360048 0.000000 2.654415 4.718381 3.539105 2.179038 4.107915 4.170456 4.887738 2.724364 1.103616 4.900560 4.557542 5.904331 5.622165 6.213254 3.968063 4.761817 4.319373 4.464744 2.562427 2.941402 3.776183 1.791565 0.000000 3.377386 5.086541 2.812613 2.172059 3.305532 2.860844 3.615044 2.857671 1.104062 3.362559 4.181989 4.671883 5.110056 5.317828 4.640855 5.749067 3.833808 3.215850 3.307802 2.603330 3.823321 1.790527 1.795493 0.000000 5.846189 6.372711 3.448946 4.582287 3.400954 2.199423 2.277824 5.175053 4.702271 1.093412 4.673280 3.018917 5.064344 4.399755 6.554591 7.895012 4.078455 2.657517 6.193308 4.752373 5.407849 4.846255 5.717847 4.040532 0.000000 2.666864 3.699829 2.979487 3.300027 2.181455 4.343248 3.458155 4.717955 3.744269 4.534999 1.094564 3.957183 2.183879 3.454992 3.024972 3.419511 3.146477 5.272974 5.179100 5.441605 4.938556 3.140637 4.447256 4.497967 5.578541 0.000000 6.523438 7.375258 4.594562 5.766935 3.471293 4.226307 2.187468 6.929187 5.623719 2.942171 3.958664 1.095983 3.453979 2.186079 7.256185 8.234887 5.230652 5.140762 7.830995 6.834553 7.249931 5.153536 6.681044 5.278391 2.929722 5.053151 0.000000 5.084053 6.124659 4.835108 5.456865 3.428068 5.781649 3.908179 6.964788 5.467213 5.359649 2.180883 3.447224 1.095986 2.177246 5.525435 5.708599 5.157889 6.855128 7.496129 7.496898 7.258032 4.557014 6.242711 5.959905 6.155764 2.509965 4.352971 0.000000 6.589097 7.595235 5.429016 6.394672 3.922569 5.743705 3.428899 7.830452 6.216861 4.783859 3.453493 2.179535 2.177422 1.096045 7.216801 7.769692 5.940038 6.810563 8.563191 8.046160 8.166006 5.390849 7.163913 6.273195 5.177135 4.351873 2.517805 2.498240 0.000000 2.722875 3.116501 5.095301 4.154810 5.587930 6.509772 6.998455 4.492567 4.850839 7.444152 5.227465 7.929768 6.413823 7.664610 2.156777 1.104745 4.872613 6.873146 4.072534 5.562153 4.549250 4.934425 4.638527 5.907949 8.515822 4.256314 8.991251 6.519655 8.576658 0.000000 2.582373 3.229755 4.604199 4.077378 4.626391 6.126246 6.044001 4.946509 4.705539 6.793871 3.909098 6.752198 4.922751 6.264687 2.167122 1.103211 4.427729 6.742432 4.866252 5.975968 5.040575 4.436945 4.812643 5.762734 7.886577 2.835036 7.844671 4.881942 7.092711 1.776917 0.000000 3.322958 2.617261 5.105130 4.678103 5.482431 6.556170 6.892547 5.100620 5.705174 7.420278 5.022952 7.756744 6.149362 7.423672 2.151620 1.099680 4.559713 6.978014 5.006675 6.198185 4.828492 5.712074 5.801303 6.695493 8.494518 4.031901 8.824429 6.201657 8.303868 1.797933 1.806892 0.000000 C14H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,8,9,14,13,12,11,10,6,15,7,5,3,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s11;s12s13;s1s2;s15;s3;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8469929 0.4091431 0.3262832 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7734 LenP2D= 25964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.46D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -692.290085277617 -692.301208164217 -0.011122886599 -692.470964904973 -0.169756740756 -691.980796173091 0.490168731882 -692.587574651601 -0.606778478510 -692.625814046680 -0.038239395079 -692.627614265242 -0.001800218562 -692.627691842768 -0.000077577526 -692.627700533967 -0.000008691198 -692.627703927186 -0.000003393219 -692.627700522455 0.000003404730 -692.627700855505 -0.000000333049 -692.627700710713 0.000000144792 -692.627700946322 -0.000000235609 -692.627700964331 -0.000000018009 -692.627700965285 -0.000000000954 -692.627700965394 -0.000000000108 -692.627700965387 0.000000000007 -692.627700965408 -0.000000000021 -692.627700965 19 6.891243899767e+02 -3.799215906395e+03 1.324401745932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379302. IVT= 132214 IEndB= 132214 NGot= 2818572288 MDV= 2646787419 LenX= 2646787419 LenY= 2646750114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256506. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 3.30D+02 1.03D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 9.23D+01 2.44D+00. 96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 3.99D-01 6.48D-02. 96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 1.24D-04 9.10D-04. 58 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 1.85D-08 1.53D-05. 4 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 2.57D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 1.10D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.339 -6.731 169.405 -5.551 10.919 101.007 335.239 -20.323 325.757 -23.484 40.571 187.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1587.600S 2017-07-17T19:53:07.000+02:00 -18.80044 -18.75970 -10.03116 -9.98088 -9.91501 -9.90840 -9.90826 -9.90732 -9.90592 -9.90542 -9.90317 -9.90279 -9.90238 -9.90200 -9.89051 -9.88574 -1.00134 -0.92777 -0.80073 -0.75078 -0.72642 -0.68188 -0.67604 -0.64506 -0.62827 -0.62472 -0.56151 -0.54668 -0.52319 -0.50009 -0.47302 -0.45309 -0.43219 -0.42621 -0.41647 -0.41032 -0.40604 -0.40045 -0.38042 -0.37726 -0.36957 -0.36410 -0.35546 -0.34332 -0.33950 -0.33533 -0.32949 -0.32091 -0.31654 -0.30779 -0.30275 -0.28916 -0.28555 -0.26652 -0.25206 -0.22584 -0.21580 -0.19399 -0.05917 -0.04799 -0.03383 0.00910 0.04414 0.07999 0.09046 0.10372 0.10695 0.11025 0.11822 0.12258 0.12625 0.12707 0.13867 0.14772 0.15003 0.15366 0.15727 0.15990 0.16364 0.17151 0.17474 0.18301 0.19059 0.19666 0.20682 0.21086 0.21517 0.22881 0.23585 0.24345 0.24848 0.25453 0.25797 0.27366 0.27878 0.29121 0.29600 0.30229 0.31050 0.32483 0.33261 0.34032 0.34664 0.35516 0.35924 0.36494 0.37056 0.37380 0.38422 0.38941 0.39802 0.40238 0.41299 0.41887 0.42162 0.42783 0.44409 0.44694 0.46011 0.47261 0.48233 0.48914 0.49171 0.51344 0.53001 0.54108 0.54882 0.57424 0.59034 0.61034 0.61697 0.63919 0.64124 0.64969 0.67488 0.68974 0.70941 0.72352 0.74976 0.77356 0.80412 0.82801 0.85477 0.86528 0.88884 0.90318 0.91643 0.93025 0.93702 0.95145 0.97610 0.99631 1.01595 1.01984 1.05347 1.08311 1.09514 1.10292 1.12092 1.12741 1.13964 1.15730 1.15944 1.16831 1.21332 1.22011 1.24170 1.25720 1.28101 1.33373 1.34992 1.37097 1.47697 1.49384 1.66470 1.76380 22.31488 22.37510 22.48050 22.51990 22.57039 22.59103 22.61224 22.62945 22.64964 22.68037 22.68773 22.71929 22.75399 22.80096 41.52896 41.55276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.289196 -0.261438 -0.315123 0.370606 0.263819 -0.275281 0.297455 -0.756766 -0.736822 -0.432207 -0.400026 -0.422534 -0.244719 -0.231892 0.308430 -0.764225 0.303232 0.250425 0.227671 0.225456 0.265606 0.253420 0.220613 0.223120 0.251647 0.242727 0.243444 0.223006 0.224081 0.247009 0.242939 0.245523 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.289196 -0.261438 -0.011891 0.370606 0.263819 -0.024856 0.297455 -0.038033 -0.039669 -0.180560 -0.157299 -0.179089 -0.021713 -0.007811 0.308430 -0.028755 0.00000 4.93236425e-02 -7.82113402e-02 7.27220505e-01 1.86339420e+02 -6.73141927e+00 1.69405485e+02 -5.55123263e+00 1.09188487e+01 1.01007401e+02 -15.6870 -7.0712 -0.0009 -0.0009 -0.0006 2.8647 7.7437 40.7857 64.9727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0964 40.7849 64.9616 73.1707 100.8516 141.9122 172.9494 193.1541 222.2400 233.9509 243.5955 269.9870 290.0780 331.6877 355.5611 386.7462 419.6519 429.1112 475.2664 524.4250 548.5307 566.2385 577.1435 608.0453 640.1464 712.3714 724.5304 741.4433 752.5310 781.6710 825.1375 852.6768 865.7042 887.2749 899.3357 937.8741 941.2958 952.4083 977.0377 983.8218 995.2677 1005.4653 1016.0531 1022.0767 1038.6117 1070.9123 1112.4767 1117.0681 1163.7033 1169.8034 1179.3236 1201.3731 1216.8914 1220.1033 1248.3468 1285.4042 1296.7672 1335.8609 1379.1973 1380.6894 1395.8125 1400.6146 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