Gaussian 09 GINC-KIMIK2063 CBGUSER 000256822 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,11,9,10,8,5,7,4,3,6,2,1/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23408.inp" -scrdir="/scratch/" chk=000256822.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256822 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 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 33 3 4 5 6 7 13 14 8 15 16 9 17 18 19 20 10 21 22 11 23 24 25 26 27 12 28 29 30 31 32 34 35 36 1.4352 0.9803 1.5523 1.5469 1.5519 1.5547 1.5331 1.1093 1.1079 1.5345 1.1078 1.1079 1.5262 1.1065 1.1114 1.1061 1.1036 1.5358 1.1081 1.1068 1.5276 1.1079 1.108 1.0956 1.0971 1.0963 1.5269 1.1074 1.1077 1.0958 1.0958 1.0957 1.096 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 3 3 3 4 4 5 2 2 2 7 7 13 2 2 2 8 8 15 2 2 2 9 9 17 1 1 1 2 2 19 3 3 3 10 10 21 4 4 4 11 11 23 5 5 5 25 25 26 7 7 7 12 12 28 8 8 8 30 30 31 10 10 10 34 34 35 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 33 4 5 6 5 6 6 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 2 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 110.1168 111.551 107.4564 109.4924 112.1405 107.3423 108.8176 114.5786 108.766 108.9974 109.5049 109.2244 105.3648 113.9899 109.4557 109.2747 109.1326 109.1669 105.4726 114.6786 109.5247 108.0901 109.2812 108.6765 106.2459 112.2466 102.4611 108.4409 111.8026 111.9554 109.4791 111.31 109.9288 110.4994 109.6231 109.6777 105.6452 111.5444 109.958 109.9673 109.6475 109.6463 105.9214 112.0416 111.541 110.7346 107.7882 107.4296 107.0728 111.6438 110.016 109.8724 109.6721 109.6815 105.787 111.6738 111.1138 111.6986 107.3631 107.3785 107.3777 111.6443 111.6767 111.1759 107.3707 107.3694 107.368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 28 28 28 29 29 29 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 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 19 20 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 -56.3599 -176.4495 67.8492 -56.7756 -179.6754 65.9353 179.9285 57.0287 -57.3606 61.8944 -61.0054 -175.3946 -60.6615 61.8638 176.9047 59.9289 -177.5458 -62.5049 179.393 -58.0817 56.9592 175.1817 51.917 -63.4299 52.2482 -71.0165 173.6366 -66.3481 170.3873 55.0403 56.65 171.1517 -65.5844 177.8988 -67.5996 55.6643 -60.5314 53.9702 177.2341 -177.6312 60.7093 -55.5096 -55.1308 -176.7903 66.9908 59.7806 -61.8789 -178.0978 179.9562 -58.1765 58.0838 57.2541 179.1215 -64.6183 -57.551 64.3164 -179.4234 -62.4551 58.4859 177.6243 60.94 -178.1191 -58.9806 176.4779 -62.5811 56.5574 179.903 57.8969 -58.1787 -58.2599 179.734 63.6584 57.3071 -64.699 179.2254 60.045 179.893 -60.2237 -62.0016 57.8464 177.7296 -177.8973 -58.0493 61.8339 60.026 -60.1972 179.9044 -177.7701 62.0067 -57.8917 -62.0022 177.7745 57.8761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 6909 LenP2D= 23069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.68D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00268 0.00293 0.00298 0.00332 0.00360 0.00403 0.00410 0.00446 0.00545 0.00697 0.03119 0.03195 0.03388 0.03469 0.03521 0.03591 0.04409 0.04651 0.04681 0.04726 0.04760 0.04777 0.04822 0.04929 0.04952 0.05113 0.05365 0.05480 0.05486 0.05542 0.05554 0.05621 0.05770 0.08210 0.08374 0.08415 0.08973 0.08994 0.09133 0.11570 0.12141 0.12192 0.12272 0.12643 0.12716 0.12756 0.14205 0.14323 0.14849 0.15581 0.15998 0.16000 0.16000 0.16007 0.16009 0.16012 0.16018 0.16031 0.16397 0.21554 0.21877 0.21920 0.22127 0.22242 0.23182 0.24126 0.26260 0.27767 0.28251 0.28595 0.28985 0.29074 0.29581 0.29703 0.29796 0.30745 0.32471 0.32679 0.32800 0.32810 0.32830 0.32840 0.32855 0.32885 0.32927 0.32978 0.33046 0.33055 0.33269 0.33556 0.34065 0.34101 0.34121 0.34131 0.34142 0.34150 0.34156 0.34193 0.35364 0.41865 0.51260 RFO step: Lambda=-5.64020411D-07. 1 2 3 0.00259977 0.00000407 0.00000000 0.00000272 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.78384 1.87082 2.95548 2.94980 2.95677 2.94480 2.92307 2.09941 2.09410 2.92219 2.09817 2.09717 2.91896 2.09543 2.09419 2.08440 2.09957 2.92360 2.09466 2.09885 2.91966 2.09290 2.09360 2.08907 2.08879 2.08942 2.91736 2.09663 2.09605 2.09097 2.08919 2.09113 2.09080 2.09107 2.08900 1.89869 1.94965 1.86713 1.91860 1.95916 1.86002 1.90952 2.04600 1.89085 1.88931 1.90358 1.88959 1.83290 2.03208 1.90226 1.89567 1.89047 1.89275 1.84132 2.03596 1.89686 1.86791 1.90029 1.89735 1.85749 1.99183 1.81421 1.92719 1.92375 1.91977 1.88179 1.96038 1.92089 1.93637 1.89795 1.89511 1.84937 1.95431 1.91946 1.91876 1.90779 1.90437 1.85650 1.95775 1.95350 1.92178 1.88398 1.87424 1.86861 1.97316 1.90680 1.90224 1.91268 1.91271 1.85230 1.93718 1.94628 1.93703 1.88175 1.87714 1.88168 1.93728 1.93851 1.94619 1.87748 1.88098 1.88055 -1.21291 2.97420 0.96013 -1.05337 3.06756 1.08882 3.07942 0.91716 -1.06158 1.00769 -1.15457 -3.13331 -1.05111 1.09275 3.09054 1.04613 -3.09320 -1.09541 3.13629 -1.00304 0.99475 3.01013 0.85473 -1.14480 0.86563 -1.28977 2.99389 -1.19543 2.93235 0.93282 0.96145 2.99497 -1.21555 3.07716 -1.17250 0.90016 -1.08403 0.94950 3.02216 3.13012 1.01279 -1.02839 -0.99727 -3.11460 1.12741 0.98808 -1.12925 3.11276 -3.11847 -0.99371 1.04481 1.01474 3.13949 -1.10518 -0.97540 1.14935 -3.09532 -1.10228 1.01850 3.09479 1.05136 -3.11104 -1.03475 3.06814 -1.09426 0.98203 -3.13727 1.01111 -1.00571 -1.00685 3.14153 1.12470 0.99788 -1.13693 3.12943 1.04771 -3.13702 -1.03876 -1.08373 1.01472 3.11298 -3.10730 -1.00884 1.08941 1.04419 -1.04374 -3.14152 -3.10748 1.08777 -1.01000 -1.08149 3.11376 1.01599 -0.00034 0.00006 -0.00010 -0.00008 -0.00004 -0.00005 -0.00006 0.00006 0.00000 -0.00002 0.00005 -0.00002 -0.00006 0.00003 -0.00001 0.00003 0.00005 -0.00003 0.00003 -0.00002 -0.00008 0.00005 0.00001 0.00002 0.00005 0.00003 -0.00005 0.00003 0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00020 0.00006 0.00005 0.00007 0.00008 -0.00005 -0.00007 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00005 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00006 0.00005 0.00003 -0.00002 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00004 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00015 -0.00005 0.00004 -0.00001 -0.00016 -0.00002 0.00008 0.00003 0.00002 0.00003 0.00000 0.00007 0.00001 -0.00001 0.00001 0.00004 0.00006 0.00002 -0.00001 0.00012 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00008 0.00001 0.00000 0.00004 0.00001 0.00003 0.00003 0.00003 0.00000 -0.00029 -0.00015 0.00004 0.00011 0.00001 -0.00010 0.00011 -0.00002 0.00017 -0.00004 0.00003 -0.00001 -0.00015 0.00005 0.00001 -0.00008 0.00001 -0.00009 0.00010 -0.00003 0.00002 0.00000 0.00005 -0.00013 0.00011 -0.00006 0.00013 -0.00015 0.00007 -0.00001 0.00004 -0.00005 -0.00008 0.00007 0.00000 -0.00001 0.00008 -0.00013 0.00002 0.00008 -0.00001 -0.00006 0.00011 0.00000 -0.00009 -0.00009 0.00008 0.00003 0.00009 -0.00004 -0.00001 -0.00001 -0.00004 0.00001 0.00009 -0.00006 -0.00006 -0.00007 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-0.00016 0.00006 -0.00002 0.00024 -0.00017 0.00006 -0.00003 0.00023 0.00024 -0.00027 -0.00035 0.00023 -0.00006 -0.00020 -0.00020 -0.00001 0.00039 0.00011 0.00011 -0.00020 -0.00002 -0.00005 0.00013 0.00002 -0.00008 0.00003 0.00007 -0.00002 -0.00002 0.00003 -0.00008 0.00004 0.00005 0.00000 0.00004 -0.00005 0.00009 0.00004 0.00006 -0.00008 -0.00007 -0.00005 0.00005 0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00083 0.00102 0.00053 0.00005 -0.00015 0.00007 -0.00046 -0.00067 -0.00045 -0.00011 -0.00031 -0.00010 -0.00323 -0.00306 -0.00291 -0.00282 -0.00265 -0.00250 -0.00306 -0.00289 -0.00274 0.00375 0.00350 0.00341 0.00325 0.00300 0.00290 0.00344 0.00319 0.00310 -0.00212 -0.00204 -0.00214 -0.00202 -0.00193 -0.00204 -0.00193 -0.00184 -0.00195 0.00071 0.00091 0.00102 0.00079 0.00099 0.00110 0.00088 0.00108 0.00119 0.00002 -0.00010 -0.00020 -0.00023 -0.00035 -0.00046 -0.00029 -0.00041 -0.00052 -0.00107 -0.00113 -0.00104 -0.00092 -0.00098 -0.00089 -0.00081 -0.00087 -0.00077 0.00023 0.00026 0.00026 -0.00007 -0.00004 -0.00004 0.00025 0.00028 0.00029 -0.00077 -0.00078 -0.00077 -0.00056 -0.00057 -0.00056 -0.00063 -0.00064 -0.00063 -0.00040 -0.00042 -0.00043 -0.00041 -0.00042 -0.00044 -0.00044 -0.00045 -0.00047 2.78299 1.87081 2.95535 2.94965 2.95668 2.94487 2.92300 2.09954 2.09405 2.92215 2.09825 2.09712 2.91875 2.09548 2.09418 2.08444 2.09968 2.92347 2.09471 2.09878 2.91934 2.09300 2.09361 2.08910 2.08886 2.08947 2.91719 2.09670 2.09608 2.09102 2.08925 2.09117 2.09085 2.09111 2.08904 1.89869 1.94990 1.86716 1.91843 1.95943 1.85985 1.90929 2.04542 1.89100 1.88929 1.90396 1.88993 1.83266 2.03189 1.90251 1.89558 1.89055 1.89265 1.84138 2.03579 1.89692 1.86789 1.90053 1.89719 1.85755 1.99179 1.81444 1.92744 1.92348 1.91942 1.88202 1.96032 1.92069 1.93616 1.89794 1.89549 1.84948 1.95442 1.91927 1.91874 1.90775 1.90450 1.85652 1.95767 1.95353 1.92185 1.88396 1.87422 1.86863 1.97308 1.90684 1.90228 1.91268 1.91276 1.85226 1.93727 1.94632 1.93709 1.88167 1.87707 1.88163 1.93732 1.93853 1.94617 1.87745 1.88094 1.88056 -1.21208 2.97522 0.96066 -1.05332 3.06741 1.08888 3.07896 0.91650 -1.06203 1.00757 -1.15488 -3.13341 -1.05434 1.08969 3.08763 1.04331 -3.09585 -1.09791 3.13323 -1.00593 0.99201 3.01389 0.85824 -1.14138 0.86888 -1.28677 2.99679 -1.19199 2.93555 0.93593 0.95932 2.99293 -1.21769 3.07514 -1.17444 0.89812 -1.08595 0.94766 3.02022 3.13083 1.01370 -1.02736 -0.99648 -3.11361 1.12851 0.98896 -1.12817 3.11395 -3.11844 -0.99380 1.04460 1.01450 3.13914 -1.10564 -0.97570 1.14894 -3.09584 -1.10335 1.01737 3.09375 1.05044 -3.11202 -1.03564 3.06734 -1.09513 0.98126 -3.13704 1.01137 -1.00545 -1.00692 3.14148 1.12467 0.99813 -1.13665 3.12972 1.04695 -3.13780 -1.03953 -1.08429 1.01415 3.11242 -3.10792 -1.00948 1.08878 1.04378 -1.04416 3.14123 -3.10789 1.08735 -1.01044 -1.08193 3.11331 1.01552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000039 0.009098 0.002600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.210837e-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 R34 R35 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 33 3 4 5 6 7 13 14 8 15 16 9 17 18 19 20 10 21 22 11 23 24 25 26 27 12 28 29 30 31 32 34 35 36 1.4731 0.99 1.564 1.561 1.5647 1.5583 1.5468 1.111 1.1081 1.5464 1.1103 1.1098 1.5446 1.1089 1.1082 1.103 1.111 1.5471 1.1084 1.1107 1.545 1.1075 1.1079 1.1055 1.1053 1.1057 1.5438 1.1095 1.1092 1.1065 1.1056 1.1066 1.1064 1.1065 1.1055 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 3 3 3 4 4 5 2 2 2 7 7 13 2 2 2 8 8 15 2 2 2 9 9 17 1 1 1 2 2 19 3 3 3 10 10 21 4 4 4 11 11 23 5 5 5 25 25 26 7 7 7 12 12 28 8 8 8 30 30 31 10 10 10 34 34 35 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 33 4 5 6 5 6 6 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 2 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 108.787 111.7069 106.9785 109.9277 112.2514 106.5713 109.4076 117.2274 108.3377 108.2493 109.0669 108.2654 105.0176 116.4294 108.9918 108.6137 108.3159 108.4465 105.4999 116.6517 108.6823 107.0234 108.8784 108.7102 106.4262 114.1233 103.9466 110.4201 110.2226 109.9948 107.8184 112.3215 110.0591 110.9456 108.7447 108.5816 105.9613 111.9738 109.9772 109.9367 109.3084 109.1123 106.3696 112.1707 111.9273 110.11 107.9442 107.3859 107.0633 113.054 109.2515 108.9901 109.5886 109.5904 106.1292 110.9923 111.5135 110.9834 107.8162 107.5524 107.8123 110.9977 111.0682 111.5086 107.5714 107.7722 107.7475 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 33 33 33 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 28 28 28 29 29 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 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 6 6 6 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 19 20 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 -69.4946 170.4088 55.0115 -60.3535 175.7584 62.3847 176.4377 52.5496 -60.824 57.7361 -66.152 -179.5257 -60.224 62.6097 177.0747 59.9391 -177.2272 -62.7622 179.6963 -57.47 56.995 172.468 48.9726 -65.5919 49.5972 -73.8983 171.5372 -68.4932 168.0114 53.4469 55.0868 171.5992 -69.646 176.308 -67.1796 51.5752 -62.1101 54.4023 173.1571 179.3426 58.0286 -58.9221 -57.1393 -178.4534 64.5959 56.6126 -64.7014 178.3479 -178.675 -56.9352 59.863 58.1401 179.8798 -63.322 -55.8865 65.8532 -177.3486 -63.1557 58.3559 177.3185 60.2387 -178.2496 -59.287 175.7917 -62.6966 56.266 -179.7523 57.9322 -57.6232 -57.6884 179.9962 64.4407 57.1741 -65.1413 179.3033 60.0296 -179.738 -59.5165 -62.0932 58.1393 178.3607 -178.035 -57.8025 62.4189 59.8274 -59.8022 180.0043 -178.0457 62.3247 -57.8688 -61.965 178.4054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,5,7,4,3,6,2,1/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.483171 0.000000 2.934642 1.552340 0.000000 3.796611 1.546942 2.562612 0.000000 2.958881 1.551854 2.502662 2.571142 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5.824935 8.331241 8.153355 8.877786 2.551222 3.109277 8.086469 7.931623 6.823494 4.606320 1.785437 0.000000 6.577604 6.157903 4.768570 6.573768 7.275964 6.521994 3.541208 6.805848 8.710601 2.203806 7.665093 1.105452 4.909916 4.889442 6.061282 7.612255 7.203528 7.312505 7.607286 6.097033 3.811626 3.806769 7.507843 5.940443 8.963660 9.032990 9.455532 2.528678 2.530715 8.590875 8.065521 7.249363 5.719327 1.786841 1.786675 0.000000 0.8998026 0.5527987 0.3942783 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 6882 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.97D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -507.686573459478 -507.800560135936 -0.113986676458 -508.068881546351 -0.268321410415 -508.070466053329 -0.001584506977 -508.073922954084 -0.003456900755 -508.073974668718 -0.000051714635 -508.073980478520 -0.000005809801 -508.074353022208 -0.000372543688 -508.074353719530 -0.000000697322 -508.074353713285 0.000000006245 -508.074353779439 -0.000000066154 -508.074353780371 -0.000000000932 -508.074353780549 -0.000000000178 -508.074353780579 -0.000000000030 -508.074353780581 -0.000000000003 -508.074353781 15 5.056863862724e+02 -2.761129915873e+03 9.569481187118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.28458540e-01 7.00737866e-01 2.14769228e-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 33 34 35 36 8 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 1 1 1 1 1 1 1 1 -0.002050982 -0.025390734 0.004670463 -0.002304801 -0.002398509 -0.003774435 -0.002868132 0.001849362 -0.002481807 -0.000214525 -0.001024226 0.000623084 0.001498381 -0.003494979 0.003983698 -0.004890640 0.003595369 -0.001188363 0.000890244 0.000465504 0.003272402 -0.000034902 -0.000029214 0.002206964 -0.004561304 -0.001331354 0.000570867 0.000215824 0.000526529 -0.000388681 -0.000468669 0.004643431 0.002540619 0.006063595 0.000301077 0.001746516 0.000894996 -0.000381919 0.002534726 0.000255178 -0.001133534 0.000036418 0.000298145 0.000456880 -0.000636415 -0.000373062 0.000164428 -0.000107397 0.000844124 0.000777277 0.000824135 0.000388342 0.001956194 -0.000971323 0.002427531 0.006474497 -0.001694820 -0.000631976 0.007449015 -0.004736596 0.001503964 0.000244413 0.001190492 0.001958358 -0.001249636 -0.000478404 -0.000089545 0.000455019 -0.000619018 0.000054133 0.000702892 -0.000706091 -0.002202030 0.005710001 -0.001512426 -0.001480452 -0.003115980 -0.003418382 -0.004046812 -0.001708412 0.004170053 -0.000684343 -0.001522937 -0.000091286 -0.001069795 0.000898010 0.000343146 -0.005971960 -0.001299927 -0.003304381 -0.000525144 0.005767571 0.003820524 0.005308965 0.000571354 -0.004618253 0.007311041 -0.000498801 0.002511012 -0.001435282 0.006211714 -0.002190978 -0.000215529 -0.004613494 -0.004982056 0.006207062 -0.000026878 0.002855991 0.025390734 0.003724182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -508.079358391420 -508.079435700346 -0.000077308926 -508.079435573024 0.000000127322 -508.079848736572 -0.000413163548 -508.079849183911 -0.000000447339 -508.079849202966 -0.000000019056 -508.079849315326 -0.000000112360 -508.079849316161 -0.000000000835 -508.079849316245 -0.000000000084 -508.079849316268 -0.000000000023 -508.079849316 10 5.052262371596e+02 -2.738778623764e+03 9.460954869777e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 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= 14196 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 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 -18.751892 -9.930898 -9.904676 -9.892753 -9.892049 -9.889469 -9.888434 -9.886642 -9.882762 -9.881098 -9.880992 -9.875867 -0.917114 -0.748825 -0.711892 -0.688982 -0.658160 -0.634317 -0.598896 -0.585130 -0.543460 -0.528173 -0.514985 -0.471796 -0.437206 -0.426627 -0.416402 -0.404747 -0.392678 -0.378461 -0.365457 -0.363434 -0.349744 -0.344140 -0.342039 -0.325271 -0.320584 -0.315486 -0.306772 -0.299934 -0.292277 -0.290306 -0.286063 -0.283556 -0.275609 -0.263836 -0.259074 -0.251352 -0.209410 0.030237 0.077815 0.083653 0.089708 0.098884 0.101148 0.107478 0.119016 0.126018 0.130372 0.135159 0.138208 0.146475 0.151972 0.155648 0.162162 0.162814 0.170959 0.175747 0.176932 0.180855 0.184391 0.188760 0.191419 0.200855 0.204583 0.210665 0.217661 0.226524 0.229228 0.234987 0.240023 0.250151 0.254377 0.261405 0.265517 0.273983 0.287867 0.291742 0.296572 0.319624 0.323394 0.327357 0.333267 0.341614 0.353422 0.373196 0.383651 0.399793 0.403581 0.410842 0.417150 0.430046 0.434711 0.456881 0.472254 0.482306 0.492654 0.497563 0.505405 0.531127 0.548301 0.569352 0.605977 0.624495 0.657332 0.686891 0.694746 0.743574 0.761225 0.835765 0.862339 0.884023 0.892227 0.920895 0.938320 0.948810 0.960883 0.991588 1.012607 1.019074 1.025029 1.037499 1.038543 1.074238 1.082712 1.087460 1.094359 1.106401 1.114492 1.123855 1.131604 1.158396 1.169301 1.200382 1.205111 1.210535 1.233511 1.237072 1.244980 1.293108 1.330186 1.352100 1.381680 1.472774 1.518943 1.707550 22.463626 22.541347 22.576887 22.603860 22.625534 22.643641 22.665273 22.677706 22.684541 22.704030 22.716523 41.509606 29.118755 15.958735 15.959612 15.958867 15.957831 15.958577 15.957119 15.957319 15.957636 15.957622 15.957787 15.957271 2.539624 1.341983 1.334217 1.371716 1.364711 1.429046 1.502771 1.338630 1.391208 1.356068 1.259605 1.391440 1.262654 0.879400 1.002215 1.054656 0.996780 1.062837 1.002710 1.054429 1.098008 1.140641 1.175316 1.127877 1.256860 1.259685 1.173074 1.127981 1.251052 1.175406 1.364438 1.077940 1.138184 1.430272 1.480355 1.587906 2.154295 1.304526 1.084426 1.005244 1.138473 1.107588 1.255297 1.134000 1.234683 1.233766 1.347654 1.145673 0.893784 1.122573 1.164317 1.036657 1.115369 1.069164 1.018376 0.942277 1.126436 1.182225 0.959398 1.195943 1.210156 1.241984 1.139792 1.240389 1.380958 1.314319 1.434407 1.349731 1.427919 1.352825 1.501333 1.389855 1.477887 1.296024 1.297225 1.437278 1.401037 1.582267 1.629209 1.404794 1.346760 1.546420 1.714150 1.708294 1.967742 1.908285 2.064893 2.499269 2.082119 2.154957 2.292336 1.930516 1.930041 2.025243 2.227312 2.178188 1.988669 2.276165 2.168006 1.931056 2.130394 1.822125 2.212615 1.834509 2.066131 2.274316 1.952876 2.697686 3.063994 3.184521 3.143951 2.961721 3.023980 3.067911 2.880283 3.009122 2.922351 2.751047 2.952703 2.678353 2.800567 2.704770 2.579730 2.646591 2.620806 2.634371 2.692680 2.676983 2.658766 2.707094 2.654384 2.587422 2.625493 2.653995 2.602070 2.789697 2.843312 2.846883 2.829250 2.786133 2.824947 2.940206 2.972755 4.728825 57.414964 57.412929 57.408956 57.399921 57.402834 57.400310 57.385750 57.384594 57.381079 57.391407 57.380025 105.849010 5.052262371596D+02 PT1500.800S 2018-02-23T17:02:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 H H H H H H H H -0.422113 0.467572 -0.534135 -0.486838 -0.417992 -0.464277 -0.393681 -0.386521 -0.752204 -0.353428 -0.713239 -0.713217 0.185415 0.221896 0.197934 0.204338 0.198790 0.216684 0.213239 0.194703 0.211623 0.210150 0.217381 0.209677 0.221440 0.226987 0.219174 0.192468 0.199329 0.214039 0.219543 0.212142 0.333026 0.214554 0.214684 0.220859 0.00000 -9.88947 -9.88843 -9.88664 -9.88276 -9.88110 -9.88099 -9.87587 -0.91711 -0.74882 -0.71189 -0.68898 -0.65816 -0.63432 -0.59890 -0.58513 -0.54346 -0.52817 -0.51498 -0.47180 -0.43721 -0.42663 -0.41640 -0.40475 -0.39268 -0.37846 -0.36546 -0.36343 -0.34974 -0.34414 -0.34204 -0.32527 -0.32058 -0.31549 -0.30677 -0.29993 -0.29228 -0.29031 -0.28606 -0.28356 -0.27561 -0.26384 -0.25907 -0.25135 -0.20941 0.03024 0.07782 0.08365 0.08971 0.09888 0.10115 0.10748 0.11902 0.12602 0.13037 0.13516 0.13821 0.14647 0.15197 0.15565 0.16216 0.16281 0.17096 0.17575 0.17693 0.18085 0.18439 0.18876 0.19142 0.20085 0.20458 0.21066 0.21766 0.22652 0.22923 0.23499 0.24002 0.25015 0.25438 0.26141 0.26552 0.27398 0.28787 0.29174 0.29657 0.31962 0.32339 0.32736 0.33327 0.34161 0.35342 0.37320 0.38365 0.39979 0.40358 0.41084 0.41715 0.43005 0.43471 0.45688 0.47225 0.48231 0.49265 0.49756 0.50540 0.53113 0.54830 0.56935 0.60598 0.62450 0.65733 0.68689 0.69475 0.74357 0.76122 0.83576 0.86234 0.88402 0.89223 0.92089 0.93832 0.94881 0.96088 0.99159 1.01261 1.01907 1.02503 1.03750 1.03854 1.07424 1.08271 1.08746 1.09436 1.10640 1.11449 1.12385 1.13160 1.15840 1.16930 1.20038 1.20511 1.21054 1.23351 1.23707 1.24498 1.29311 1.33019 1.35210 1.38168 1.47277 1.51894 1.70755 22.46363 22.54135 22.57689 22.60386 22.62553 22.64364 22.66527 22.67771 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85947 0.94714 0.90740 1.06026 1.06847 1.30459 0.27325 0.37244 0.51043 1.17441 0.81393 0.72313 0.51280 0.85412 0.85364 0.85130 -0.05450 -0.07828 -0.09760 1.17430 0.81413 0.71810 0.67463 0.85776 0.91459 0.88153 0.05572 0.25145 0.17074 1.17430 0.81415 0.71891 0.68071 0.91708 0.85826 0.87971 0.18122 0.06088 0.17081 1.17430 0.81418 0.72091 0.64943 0.84912 0.92610 0.87837 0.05010 0.19507 0.15898 1.17444 0.81409 0.73847 0.66542 0.94354 0.73479 0.89584 0.26594 0.07930 0.14886 1.17430 0.81421 0.72193 0.62716 0.86216 0.91177 0.88079 0.04590 0.21693 0.14432 1.17429 0.81427 0.72300 0.61574 0.91642 0.85396 0.88477 0.21014 0.04863 0.14975 1.17424 0.81433 0.72212 0.70001 0.87347 0.91725 0.91429 0.15604 0.23605 0.23172 1.17431 0.81427 0.72338 0.61328 0.85319 0.91489 0.88077 0.04292 0.18896 0.14048 1.17426 0.81435 0.72404 0.69280 0.91351 0.88252 0.90244 0.22478 0.16364 0.20358 1.17426 0.81435 0.72457 0.68607 0.88532 0.91442 0.90008 0.17143 0.22801 0.20052 0.51320 0.28465 0.51469 0.27644 0.51435 0.29837 0.51402 0.28835 0.51520 0.29001 0.51135 0.26537 0.51799 0.26543 0.51625 0.28877 0.51498 0.27690 0.51631 0.28698 0.51568 0.26938 0.51594 0.27742 0.51304 0.26916 0.51241 0.26657 0.51069 0.27286 0.51405 0.29375 0.51394 0.28888 0.51078 0.27928 0.51125 0.27194 0.51087 0.28104 0.49093 0.17244 0.51083 0.27851 0.51090 0.27968 0.51127 0.27057 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 33 34 35 36 O 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 H H H H H H H H -0.435813 0.447043 -0.512946 -0.456045 -0.416560 -0.460673 -0.399451 -0.390963 -0.739524 -0.346461 -0.695910 -0.699044 0.202147 0.208876 0.187275 0.197629 0.194796 0.223278 0.216580 0.194980 0.208125 0.196712 0.214942 0.206638 0.217798 0.221023 0.216459 0.192200 0.197185 0.209937 0.216812 0.208085 0.336629 0.210659 0.209421 0.218162 0.00000 4.64744892e-01 6.81426531e-01 1.20831541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1813 1.7320 0.3071 2.1189 -77.5366 -86.4056 -79.1498 -4.2572 -0.1826 -1.8027 3.4940 -5.3750 1.8809 -4.2572 -0.1826 -1.8027 -1.9619 14.8667 8.8367 17.1319 -7.6855 3.3715 -0.5795 -1.6245 14.3775 1.7643 -2496.1756 -1471.2718 -394.8401 53.1522 17.8790 8.1939 -21.5951 -2.3477 6.2067 -631.3245 -470.3958 -301.7111 5.6221 -12.9627 20.6077 0 -508.0798493 4.763E-9 5.6E-5 2.5977392,-3.9961491,1.3984099,-3.1651027,-0.1357388,-1.340244 C01 [X(C11H24O1)] 0.4647449 0.6814265 0.1208315 @ -0.000122775 0.000295081 -0.000082032 0.000024476 0.000110501 0.000032492 0.000034014 0.000001477 -0.000033805 0.000025841 -0.000069393 -0.000044838 -0.000019692 -0.000003615 0.000014834 0.000031976 -0.000339094 0.000062678 0.000015636 -0.000055131 -0.000106739 0.000019431 0.000060004 -0.000033183 0.000075901 -0.000036156 -0.000013441 -0.000005332 0.000036874 0.000004494 0.000017117 -0.000088759 0.000056026 -0.000037495 -0.000016681 0.000020520 -0.000009820 -0.000038262 0.000065014 -0.000023384 -0.000017915 0.000020694 0.000044501 0.000028817 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AuxInfo=1/0/N:12,11,9,10,8,5,7,4,3,6,2,1/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000256822 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,9,10,8,5,7,4,3,6,2,1/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24016.inp" -scrdir="/scratch/" chk=000256822-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 000256822 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 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000414 0.000121 0.091838 0.028829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.943307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.3770599896 168 384 168 49 49 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 36 36 36 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 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,5,7,4,3,6,2,1/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.544599 0.000000 2.993558 1.563972 0.000000 3.853564 1.560967 2.586215 0.000000 3.051773 1.564656 2.514621 2.595088 0.000000 1.473145 1.558322 2.556506 2.500504 2.548902 0.000000 3.575321 2.655623 1.546823 3.184116 3.960423 3.121296 0.000000 5.165694 2.641322 3.166427 1.546356 3.175068 3.942170 3.819635 0.000000 3.849511 2.646187 3.950280 3.085817 1.544646 3.206376 5.278117 3.640080 0.000000 4.692076 4.010605 2.569826 4.593403 5.072871 4.545325 1.547106 4.915398 6.518332 0.000000 6.412975 3.994925 4.587731 2.562471 4.580351 5.053107 4.941767 1.545019 4.713233 6.013809 0.000000 5.706451 5.232424 3.953918 5.590693 6.462445 5.532180 2.578266 5.948687 7.839000 1.543800 6.798985 0.000000 2.686189 2.184843 1.110959 3.531289 2.655385 2.825824 2.179366 4.151090 4.165886 2.785085 5.626943 4.230241 0.000000 4.011412 2.181617 1.108146 2.826248 2.723669 3.507317 2.166822 2.818691 4.140799 2.767143 4.268197 4.210125 1.760743 0.000000 4.065239 2.190307 2.839668 1.110306 3.544096 2.692227 2.852953 2.168663 4.109539 4.290781 2.772587 5.020762 3.853853 3.221941 0.000000 4.093120 2.184966 3.533868 1.109771 2.845619 2.682074 4.178215 2.169982 2.752240 5.642478 2.756446 6.599253 4.350515 3.835837 1.767184 0.000000 3.980108 2.188423 2.631733 2.941709 1.108854 3.496602 4.137871 2.964128 2.173446 5.027633 4.420274 6.488390 2.810373 2.371470 3.924979 3.374276 0.000000 2.603634 2.165992 2.748285 3.519921 1.108198 2.687219 4.182596 4.212919 2.170772 5.145572 5.654187 6.563443 2.424189 3.122012 4.334435 3.785306 1.775567 0.000000 2.042072 2.198481 3.515414 2.792093 2.742281 1.103015 4.177221 4.244899 2.821986 5.630731 5.194711 6.600585 3.777789 4.347327 3.120716 2.511672 3.801769 2.946869 0.000000 2.132296 2.201549 2.879462 2.658500 3.517104 1.111045 2.866161 4.145094 4.165359 4.331530 5.051187 5.043941 3.327296 3.865110 2.371480 2.908333 4.355037 3.742312 1.789153 0.000000 4.279134 2.909953 2.190315 2.848746 4.328854 3.476655 1.108448 3.331404 5.476272 2.173558 4.188212 2.795525 3.100995 2.535266 2.254658 3.853793 4.459309 4.790411 4.405044 3.034559 0.000000 3.078263 2.931410 2.203302 3.566637 4.310206 2.798938 1.110663 4.533804 5.520934 2.173064 5.582733 2.789750 2.562267 3.100798 3.099827 4.385020 4.732071 4.389724 3.858311 2.310853 1.771810 0.000000 5.372025 2.882979 3.509176 2.188156 2.822781 4.280974 4.498380 1.107516 3.101465 5.519362 2.178362 6.710508 4.308112 3.025631 3.091640 2.544574 2.385439 3.888293 4.459375 4.732233 4.210500 5.231976 0.000000 5.365631 2.904379 2.835806 2.187913 3.551569 4.295671 3.317504 1.107886 4.367783 4.145328 2.176096 5.174323 3.835667 2.234724 2.525215 3.091988 3.150376 4.452504 4.833462 4.423356 2.823828 4.221653 1.773590 0.000000 4.637613 2.967461 4.308641 2.821714 2.212874 3.704472 5.527241 3.094197 1.105488 6.809048 3.907475 8.066134 4.760679 4.349340 3.870020 2.311485 2.543174 3.108548 3.293406 4.482568 5.508097 5.864322 2.497991 3.994763 0.000000 3.500158 2.928152 4.365608 3.394471 2.209719 2.915729 5.538651 4.293051 1.105339 6.879635 5.248404 8.105347 4.532772 4.792360 4.253856 2.847204 3.109283 2.552504 2.206492 3.850679 5.754950 5.564121 3.956039 5.074742 1.787964 0.000000 4.539549 3.582390 4.699503 4.122223 2.186975 4.153428 6.131749 4.465751 1.105673 7.251734 5.531804 8.648180 4.741504 4.772554 5.175039 3.821298 2.506159 2.483757 3.767213 5.174644 6.411209 6.415087 3.728742 5.127608 1.781876 1.778062 0.000000 4.487087 4.278513 2.793780 5.173439 5.130916 4.686824 2.180921 5.593016 6.635706 1.109490 6.832465 2.182381 2.548195 3.085567 5.010179 6.173077 5.113366 4.966610 5.781211 4.627555 3.089784 2.533160 6.050299 4.880894 7.088887 6.969641 7.263784 0.000000 5.383776 4.265572 2.787097 4.706449 5.151380 5.120323 2.177299 4.672011 6.602420 1.109184 5.747660 2.182177 3.095480 2.522897 4.532523 5.806740 4.868493 5.329927 6.159406 5.025480 2.525595 3.087545 5.195014 3.739054 6.800031 7.125585 7.265594 1.773416 0.000000 6.573822 4.293900 5.194010 2.827379 4.728520 5.166774 5.655452 2.199154 4.502025 6.864912 1.106493 7.671746 6.180959 5.001640 3.140546 2.563544 4.714578 5.822192 5.071044 5.216962 4.956565 6.162676 2.544412 3.103825 3.559451 4.918025 5.302965 7.629023 6.690819 0.000000 7.330035 4.833749 5.250374 3.529916 5.246856 6.028177 5.633197 2.205022 5.390985 6.515913 1.105553 7.299201 6.259616 4.724093 3.788695 3.779833 4.876804 6.320010 6.202907 6.075723 4.880534 6.395293 2.526322 2.521342 4.540912 6.056024 6.073589 7.348335 6.074934 1.787496 0.000000 6.563246 4.304316 4.758712 2.823222 5.196494 5.173652 4.760061 2.199107 5.455040 5.807618 1.106580 6.359476 5.855862 4.561965 2.575746 3.106719 5.145069 6.212278 5.399622 4.930733 3.836946 5.321100 3.105387 2.543682 4.736216 5.857589 6.368860 6.730125 5.626456 1.785320 1.787522 0.000000 0.989997 2.804761 2.709260 4.146240 3.497429 2.022280 3.031862 5.358896 4.559557 3.938998 6.649765 4.906052 2.252425 3.763003 4.217783 4.605460 4.247489 3.019765 2.870129 2.365197 3.895773 2.465877 5.652717 5.358278 5.309012 4.364758 5.238054 3.627505 4.719016 6.959653 7.522411 6.715946 0.000000 6.205647 5.402056 4.280170 5.444164 6.726841 5.777836 2.845694 5.680093 8.007349 2.198079 6.303793 1.106404 4.799470 4.439499 4.746405 6.436394 6.727056 6.997083 6.784798 5.181107 2.610349 3.152231 6.551397 4.902330 8.086925 8.289882 8.880184 3.108715 2.547619 7.204666 6.762296 5.733108 5.514138 0.000000 5.438470 5.410562 4.283858 5.852720 6.710199 5.391950 2.846642 6.462205 8.033597 2.199080 7.310564 1.106546 4.463937 4.784114 5.204057 6.768033 6.907369 6.722106 6.438051 4.789578 3.160044 2.604166 7.251754 5.824936 8.331241 8.153355 8.877787 2.551223 3.109277 8.086469 7.931623 6.823493 4.606321 1.785437 0.000000 6.577603 6.157903 4.768569 6.573768 7.275964 6.521993 3.541208 6.805847 8.710600 2.203805 7.665094 1.105453 4.909915 4.889442 6.061282 7.612255 7.203528 7.312505 7.607285 6.097033 3.811626 3.806769 7.507843 5.940443 8.963660 9.032990 9.455532 2.528678 2.530714 8.590874 8.065520 7.249362 5.719327 1.786841 1.786675 0.000000 C11H24O 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 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,5,7,4,3,6,2,1/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s7;s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8998027 0.5527987 0.3942783 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= 7260 NPrTT= 35304 LenC2= 6882 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.97D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -507.709375695832 -507.817370902279 -0.107995206447 -508.073017305526 -0.255646403247 -508.075086959035 -0.002069653509 -508.079220914994 -0.004133955960 -508.079269306161 -0.000048391166 -508.079275322220 -0.000006016060 -508.079734886614 -0.000459564394 -508.079735297222 -0.000000410608 -508.079735312426 -0.000000015205 -508.079735369122 -0.000000056695 -508.079735370377 -0.000000001256 -508.079735370581 -0.000000000204 -508.079735370560 0.000000000021 -508.079735370582 -0.000000000022 -508.079735371 15 5.052267916059e+02 -2.738779224201e+03 9.460956372346e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289224. IVT= 105598 IEndB= 105598 NGot= 402653184 MDV= 301777281 LenX= 301777281 LenY= 301748616 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= 14196 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193964. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.83D-15 1.00D-09 XBig12= 1.02D+02 1.76D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.83D-15 1.00D-09 XBig12= 1.08D+01 5.68D-01. 108 vectors produced by pass 2 Test12= 5.83D-15 1.00D-09 XBig12= 2.14D-02 1.27D-02. 108 vectors produced by pass 3 Test12= 5.83D-15 1.00D-09 XBig12= 2.65D-06 1.36D-04. 37 vectors produced by pass 4 Test12= 5.83D-15 1.00D-09 XBig12= 7.26D-11 9.29D-07. 3 vectors produced by pass 5 Test12= 5.83D-15 1.00D-09 XBig12= 2.17D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 472 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.011 0.518 123.335 -0.564 -1.510 106.121 191.128 -0.580 190.892 1.350 -1.025 180.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1726.400S 2018-02-23T17:09:36.000+01:00 -18.75188 -9.93087 -9.90466 -9.89276 -9.89206 -9.88946 -9.88843 -9.88663 -9.88276 -9.88109 -9.88098 -9.87587 -0.91711 -0.74882 -0.71189 -0.68898 -0.65816 -0.63432 -0.59889 -0.58513 -0.54346 -0.52817 -0.51499 -0.47179 -0.43720 -0.42663 -0.41639 -0.40474 -0.39267 -0.37846 -0.36545 -0.36344 -0.34975 -0.34414 -0.34204 -0.32527 -0.32058 -0.31548 -0.30677 -0.29993 -0.29228 -0.29031 -0.28606 -0.28356 -0.27561 -0.26384 -0.25907 -0.25135 -0.20941 0.03025 0.07781 0.08365 0.08971 0.09888 0.10115 0.10747 0.11901 0.12603 0.13037 0.13517 0.13821 0.14648 0.15198 0.15565 0.16217 0.16282 0.17096 0.17575 0.17693 0.18086 0.18440 0.18876 0.19142 0.20086 0.20458 0.21066 0.21766 0.22653 0.22923 0.23499 0.24003 0.25016 0.25438 0.26141 0.26552 0.27398 0.28787 0.29175 0.29658 0.31962 0.32339 0.32736 0.33328 0.34164 0.35342 0.37320 0.38366 0.39981 0.40358 0.41084 0.41715 0.43005 0.43471 0.45689 0.47229 0.48230 0.49266 0.49757 0.50544 0.53116 0.54831 0.56938 0.60599 0.62453 0.65732 0.68690 0.69476 0.74362 0.76128 0.83578 0.86235 0.88402 0.89223 0.92091 0.93833 0.94882 0.96089 0.99160 1.01261 1.01908 1.02503 1.03750 1.03855 1.07424 1.08271 1.08747 1.09437 1.10641 1.11450 1.12386 1.13161 1.15840 1.16930 1.20038 1.20511 1.21054 1.23350 1.23708 1.24497 1.29311 1.33018 1.35210 1.38170 1.47280 1.51894 1.70757 22.46364 22.54135 22.57690 22.60387 22.62554 22.64366 22.66528 22.67771 22.68454 22.70404 22.71653 41.50961 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 33 34 35 36 O 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 H H H H H H H H -0.435846 0.447054 -0.512918 -0.455888 -0.416406 -0.460439 -0.399586 -0.390949 -0.739588 -0.346347 -0.695906 -0.699093 0.202081 0.208926 0.187192 0.197604 0.194760 0.223250 0.216560 0.194901 0.208115 0.196706 0.214892 0.206645 0.217801 0.221024 0.216462 0.192184 0.197163 0.209926 0.216806 0.208073 0.336573 0.210667 0.209426 0.218173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.099273 0.447054 -0.101911 -0.071093 0.001604 -0.048977 0.005236 0.030588 -0.084301 0.043000 -0.061100 -0.060826 0.00000 3.95380655e-01 7.24276311e-01 1.19191781e-01 1.38011307e+02 5.18041003e-01 1.23334830e+02 -5.64429635e-01 -1.50976911e+00 1.06120904e+02 -18.0548 -9.6473 -7.3769 -0.0002 0.0004 0.0008 38.1699 46.1952 66.0856 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 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|A|A|A|A|A|A|A|A|A|A|A|A 36.7982 45.5059 65.8273 81.3301 83.4706 100.0546 126.3209 140.3124 172.2832 225.1114 229.6087 233.7217 255.7636 275.9040 283.8635 297.9575 326.3651 331.1697 332.3847 373.4567 452.1958 524.3541 574.3849 724.7287 730.3197 748.0200 769.4360 784.2718 843.1578 868.7202 880.8514 895.5363 917.3356 961.1068 983.3911 991.7006 1004.5952 1036.2871 1049.1689 1057.4516 1075.1823 1082.9294 1093.0096 1105.6539 1134.3057 1179.4456 1195.6988 1205.9721 1221.4878 1244.0753 1271.3561 1273.8537 1282.7863 1290.4060 1296.5195 1314.3825 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