Gaussian 09 GINC-KIMIK2073 CBGUSER 000228986 EM64L-G09RevD.01 6-Jan-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 184.14919999999995 0 1 AuxInfo=1/0/N:13,14,15,5,8,9,10,11,3,12,6,2,4,7,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:35O1CCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s4;s4;s7s8;s7s9;s1s2;s5;s6;s6;s2;s3;s3;s5;s5;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32014.inp" -scrdir="/scratch/" chk=000228986.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 000228986 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 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 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 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 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 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 (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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 12 3 5 12 16 4 17 18 8 9 13 19 20 7 14 15 21 10 11 10 22 11 23 24 25 26 27 28 29 30 31 32 33 34 35 1.2103 1.5389 1.5422 1.5263 1.12 1.505 1.111 1.1087 1.4028 1.4027 1.5252 1.1076 1.1085 1.5169 1.5341 1.5339 1.1216 1.4032 1.4027 1.396 1.0885 1.3962 1.088 1.089 1.0889 1.1007 1.1006 1.0964 1.0951 1.0954 1.0952 1.096 1.0965 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 12 2 2 2 4 4 17 3 3 8 2 2 2 13 13 19 7 7 7 14 14 15 6 6 10 4 4 10 4 4 11 7 7 8 7 7 9 1 1 2 5 5 5 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 12 16 12 16 16 4 17 18 17 18 18 8 9 9 13 19 20 19 20 20 14 15 21 15 21 21 10 11 11 10 22 22 11 23 23 8 24 24 9 25 25 2 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 110.9974 110.819 109.0836 108.9179 108.8085 108.1467 111.9609 109.2813 110.2145 109.4681 110.8086 104.8547 120.2855 120.4509 119.2634 111.9907 110.1317 109.2778 110.0642 109.5299 105.6451 110.5887 110.4665 108.8294 111.3946 107.7204 107.7236 119.8248 121.1676 119.0075 120.3182 120.0033 119.6784 120.3076 120.1895 119.5026 120.543 120.0273 119.4296 120.5598 119.7907 119.6495 122.0835 121.7769 116.1363 111.711 111.7544 111.4502 106.4977 107.5618 107.599 111.9372 111.1354 111.1516 107.3542 107.3096 107.7378 111.1305 111.1932 111.9697 107.7093 107.2202 107.3979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 12 12 12 16 16 16 3 3 3 12 12 12 16 16 16 3 3 5 5 16 16 2 2 17 17 18 18 3 3 9 9 3 3 8 8 2 2 2 19 19 19 20 20 20 14 14 15 15 21 21 7 7 7 15 15 15 21 21 21 7 7 7 14 14 14 21 21 21 6 6 11 11 6 6 10 10 4 4 22 22 4 4 23 23 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 4 4 4 4 4 4 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 4 17 18 4 17 18 4 17 18 13 19 20 13 19 20 13 19 20 1 26 1 26 1 26 8 9 8 9 8 9 10 22 10 22 11 23 11 23 27 28 29 27 28 29 27 28 29 10 11 10 11 10 11 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 8 24 8 24 9 25 9 25 7 24 7 24 7 25 7 25 -179.5044 59.0444 -55.6793 -58.3415 -179.7927 65.4836 60.6143 -60.837 -175.5606 -167.66 69.5129 -46.1135 70.0654 -52.7616 -168.388 -47.6149 -170.4419 73.9317 151.3292 -29.324 -86.2886 93.0583 31.8096 -148.8435 -72.063 108.1022 49.2806 -130.5542 164.4457 -15.3891 179.9476 0.0985 -0.2156 179.9353 -179.9985 0.1831 0.165 -179.6534 -51.6119 67.5965 -171.969 71.2534 -169.5382 -49.1037 -173.0133 -53.805 66.6296 -118.5859 61.5218 117.6254 -62.2669 -0.4463 179.6614 -64.7228 175.2477 55.2611 58.53 -61.4995 178.5139 176.4626 56.4331 -63.5536 -55.1212 -175.0963 64.7563 -178.4437 61.5812 -58.5662 63.6257 -56.3494 -176.4968 -179.7965 0.0895 0.0981 179.9841 179.7442 -0.1647 -0.1489 179.9422 0.0844 -179.8022 179.9341 0.0474 0.0174 179.9264 179.837 -0.254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7678 LenP2D= 25181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.67D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00107 0.00204 0.00314 0.00319 0.00325 0.00455 0.00554 0.01420 0.01525 0.02060 0.02068 0.02079 0.02098 0.02103 0.02109 0.02152 0.03528 0.03830 0.03995 0.04206 0.04562 0.04808 0.04882 0.04942 0.05398 0.05466 0.05482 0.05527 0.05532 0.05540 0.05556 0.05634 0.05698 0.08529 0.09442 0.12393 0.13064 0.14888 0.15549 0.15959 0.15978 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16011 0.16033 0.16064 0.16191 0.16733 0.16994 0.18163 0.18309 0.21671 0.22009 0.22529 0.22958 0.23161 0.24456 0.24614 0.25066 0.28413 0.28810 0.29047 0.29139 0.29561 0.30535 0.31393 0.31449 0.31681 0.32492 0.32701 0.32772 0.32908 0.33113 0.33686 0.33909 0.34079 0.34119 0.34151 0.34206 0.34226 0.34235 0.34311 0.34847 0.34934 0.34974 0.35026 0.39203 0.41594 0.41752 0.45196 0.45579 0.46276 0.47108 0.87534 RFO step: Lambda=-3.71569144D-08. 1 2 3 0.00215893 0.00000206 0.00000000 0.00000131 0.00000009 0.00000009 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 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 2.36656 2.95322 2.95003 2.87645 2.09087 2.87725 2.09342 2.09502 2.67824 2.68007 2.91662 2.09786 2.09455 2.89364 2.93298 2.93345 2.09585 2.67925 2.68139 2.66848 2.07451 2.66667 2.07416 2.07380 2.07288 2.12812 2.08784 2.08916 2.08835 2.09018 2.09006 2.08799 2.08749 2.09014 2.09001 1.92862 1.91839 1.91992 1.89539 1.90920 1.89175 1.98457 1.87337 1.89630 1.92246 1.92194 1.86048 2.10693 2.11869 2.05735 1.98588 1.90506 1.87977 1.92008 1.91462 1.85339 1.94921 1.94657 1.87523 1.93384 1.87770 1.87750 2.10987 2.11882 2.05450 2.11116 2.08556 2.08646 2.11394 2.08405 2.08519 2.11615 2.07995 2.08708 2.11326 2.09062 2.07930 2.19833 2.10499 1.97922 1.95030 1.93700 1.93385 1.87343 1.88297 1.88351 1.93762 1.93014 1.94121 1.88059 1.88124 1.89092 1.94088 1.93026 1.93729 1.89187 1.88050 1.88095 3.05577 0.92497 -1.08058 -1.13576 3.01662 1.01107 0.94595 -1.18486 3.09278 -3.02057 1.11072 -0.89431 1.15718 -0.99471 -2.99974 -0.90438 -3.05627 1.22189 2.27994 -0.90044 -1.89150 1.21131 0.18108 -2.99930 -1.35240 1.76604 0.75101 -2.41374 2.79806 -0.36669 3.11582 -0.02900 -0.00341 3.13496 -3.11563 0.02943 0.00344 -3.13469 -1.06000 1.03048 3.12274 1.08369 -3.10902 -1.01676 3.11635 -1.07636 1.01590 -2.05204 1.08948 2.05667 -1.08500 0.00318 -3.13849 -1.10106 3.09556 0.99365 1.08051 -1.00606 -3.10797 3.12838 1.04182 -1.06009 -0.98397 -3.08694 1.10936 3.11615 1.01319 -1.07370 1.06815 -1.03482 -3.12170 -3.13733 0.00528 0.00434 -3.13624 3.13736 -0.00353 -0.00431 3.13799 -0.00050 3.14008 -3.13887 0.00171 0.00044 3.14133 3.13857 -0.00372 -0.00006 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00001 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-0.00282 -0.00293 -0.00270 -0.00281 -0.00016 -0.00025 -0.00005 -0.00014 0.00026 0.00028 0.00015 0.00017 -0.00025 -0.00029 -0.00026 -0.00029 -0.00033 -0.00030 -0.00031 -0.00034 -0.00032 0.00068 0.00042 0.00062 0.00036 0.00063 0.00037 0.00003 -0.00001 -0.00002 0.00013 0.00009 0.00008 0.00007 0.00003 0.00002 0.00020 0.00020 0.00021 0.00019 0.00020 0.00020 0.00022 0.00023 0.00023 -0.00014 -0.00016 0.00010 0.00008 0.00025 0.00010 0.00000 -0.00015 -0.00008 -0.00006 0.00001 0.00003 -0.00013 0.00002 -0.00014 0.00000 -0.00002 -0.00013 0.00012 0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00004 -0.00001 0.00000 0.00004 -0.00006 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00005 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00007 0.00005 -0.00024 0.00004 0.00004 0.00010 0.00006 -0.00003 -0.00005 -0.00006 -0.00003 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00007 0.00005 0.00006 0.00000 -0.00013 0.00011 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0.00031 0.00031 0.00031 0.00025 0.00025 0.00025 0.00067 0.00051 0.00054 0.00038 0.00057 0.00041 -0.00338 -0.00331 -0.00341 -0.00334 -0.00340 -0.00333 0.00011 -0.00001 0.00004 -0.00008 0.00005 -0.00011 0.00012 -0.00004 -0.00027 -0.00030 -0.00031 -0.00032 -0.00034 -0.00035 -0.00027 -0.00029 -0.00031 0.00123 0.00073 0.00117 0.00068 0.00111 0.00061 0.00021 0.00017 0.00012 0.00036 0.00033 0.00028 0.00034 0.00030 0.00025 0.00016 0.00020 0.00022 0.00023 0.00027 0.00030 0.00024 0.00028 0.00030 -0.00033 -0.00042 0.00015 0.00006 0.00050 0.00040 0.00001 -0.00008 -0.00018 -0.00009 -0.00006 0.00002 -0.00015 -0.00006 0.00001 0.00011 2.36651 2.95313 2.95016 2.87643 2.09087 2.87723 2.09343 2.09502 2.67821 2.68011 2.91657 2.09787 2.09454 2.89367 2.93303 2.93338 2.09584 2.67922 2.68141 2.66852 2.07451 2.66665 2.07416 2.07380 2.07289 2.12815 2.08783 2.08917 2.08835 2.09017 2.09007 2.08799 2.08750 2.09014 2.09000 1.92859 1.91851 1.91987 1.89511 1.90929 1.89189 1.98459 1.87336 1.89625 1.92242 1.92204 1.86046 2.10694 2.11869 2.05734 1.98585 1.90502 1.87977 1.92011 1.91463 1.85341 1.94901 1.94679 1.87522 1.93387 1.87770 1.87746 2.10985 2.11883 2.05450 2.11117 2.08557 2.08644 2.11395 2.08406 2.08517 2.11615 2.07996 2.08708 2.11326 2.09063 2.07930 2.19840 2.10505 1.97908 1.95031 1.93698 1.93388 1.87341 1.88298 1.88349 1.93752 1.93020 1.94121 1.88063 1.88123 1.89093 1.94090 1.93025 1.93737 1.89183 1.88050 1.88089 3.05524 0.92448 -1.08101 -1.13658 3.01585 1.01036 0.94535 -1.18541 3.09228 -3.02031 1.11099 -0.89404 1.15748 -0.99441 -2.99944 -0.90413 -3.05602 1.22214 2.28061 -0.89993 -1.89096 1.21168 0.18165 -2.99889 -1.35577 1.76273 0.74760 -2.41708 2.79466 -0.37002 3.11593 -0.02901 -0.00337 3.13488 -3.11558 0.02931 0.00356 -3.13473 -1.06027 1.03018 3.12243 1.08337 -3.10936 -1.01711 3.11608 -1.07666 1.01560 -2.05081 1.09021 2.05785 -1.08432 0.00429 -3.13788 -1.10086 3.09573 0.99377 1.08087 -1.00573 -3.10769 3.12872 1.04212 -1.05984 -0.98381 -3.08674 1.10958 3.11639 1.01346 -1.07340 1.06839 -1.03454 -3.12139 -3.13766 0.00487 0.00449 -3.13617 3.13785 -0.00313 -0.00429 3.13791 -0.00067 3.13998 -3.13892 0.00173 0.00029 3.14128 3.13858 -0.00362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.009711 0.002159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.755439e-08 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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 12 3 5 12 16 4 17 18 8 9 13 19 20 7 14 15 21 10 11 10 22 11 23 24 25 26 27 28 29 30 31 32 33 34 35 1.2523 1.5628 1.5611 1.5221 1.1064 1.5226 1.1078 1.1086 1.4173 1.4182 1.5434 1.1101 1.1084 1.5313 1.5521 1.5523 1.1091 1.4178 1.4189 1.4121 1.0978 1.4111 1.0976 1.0974 1.0969 1.1262 1.1048 1.1055 1.1051 1.1061 1.106 1.1049 1.1047 1.1061 1.106 -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 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 3 3 3 5 5 12 2 2 2 4 4 17 3 3 8 2 2 2 13 13 19 7 7 7 14 14 15 6 6 10 4 4 10 4 4 11 7 7 8 7 7 9 1 1 2 5 5 5 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 12 16 12 16 16 4 17 18 17 18 18 8 9 9 13 19 20 19 20 20 14 15 21 15 21 21 10 11 11 10 22 22 11 23 23 8 24 24 9 25 25 2 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 110.5016 109.9158 110.0031 108.5979 109.3891 108.3895 113.7076 107.3363 108.6502 110.1491 110.1188 106.5975 120.7181 121.3917 117.8774 113.7823 109.1521 107.7028 110.0122 109.6995 106.1915 111.6816 111.5303 107.4429 110.8006 107.5844 107.5727 120.8865 121.3994 117.7141 120.9605 119.494 119.5453 121.12 119.407 119.4727 121.2464 119.1726 119.581 121.0809 119.784 119.1352 125.955 120.6069 113.4009 111.7439 110.9818 110.8015 107.3395 107.8865 107.9172 111.0176 110.5886 111.2232 107.7497 107.7873 108.3419 111.2044 110.5956 110.9986 108.3961 107.7449 107.7706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 12 12 12 16 16 16 3 3 3 12 12 12 16 16 16 3 3 5 5 16 16 2 2 17 17 18 18 3 3 9 9 3 3 8 8 2 2 2 19 19 19 20 20 20 14 14 15 15 21 21 7 7 7 15 15 15 21 21 21 7 7 7 14 14 14 21 21 21 6 6 11 11 6 6 10 10 4 4 22 22 4 4 23 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 4 4 4 4 4 4 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 4 17 18 4 17 18 4 17 18 13 19 20 13 19 20 13 19 20 1 26 1 26 1 26 8 9 8 9 8 9 10 22 10 22 11 23 11 23 27 28 29 27 28 29 27 28 29 10 11 10 11 10 11 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 8 24 8 24 9 25 9 25 7 24 7 24 7 25 7 175.0829 52.9966 -61.9127 -65.0743 172.8394 57.9301 54.1989 -67.8874 177.2033 -173.0659 63.6398 -51.2399 66.3014 -56.9928 -171.8726 -51.8171 -175.1113 70.0089 130.6309 -51.5914 -108.375 69.4027 10.3752 -171.847 -77.4867 101.1865 43.0297 -138.2971 160.3169 -21.0099 178.5232 -1.6614 -0.1956 179.6199 -178.5124 1.686 0.1972 -179.6044 -60.7335 59.0419 178.9199 62.0907 -178.1339 -58.256 178.5536 -61.671 58.2069 -117.5733 62.4224 117.8386 -62.1657 0.1824 -179.822 -63.0863 177.3625 56.9318 61.9084 -57.6428 -178.0735 179.243 59.6919 -60.7388 -56.3773 -176.8685 63.5619 178.5425 58.0513 -61.5183 61.2007 -59.2905 -178.8601 -179.7555 0.3027 0.2487 -179.6931 179.7573 -0.2024 -0.2469 179.7934 -0.0284 179.9132 -179.8438 0.0978 0.0252 179.9852 179.8268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:13,14,15,5,8,9,10,11,3,12,6,2,4,7,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:35O1CCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s4;s4;s7s8;s7s9;s1s2;s5;s6;s6;s2;s3;s3;s5;s5;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399311 0.000000 3.617450 1.538877 0.000000 3.902105 2.522954 1.504971 0.000000 3.179728 1.542233 2.539184 3.884049 0.000000 6.830545 6.568536 5.839090 4.334137 8.076717 0.000000 5.604270 5.100996 4.322249 2.817279 6.590080 1.516933 0.000000 4.412829 3.195589 2.522308 1.402772 4.600221 3.816098 2.430866 0.000000 4.369476 3.516116 2.524296 1.402662 4.819520 3.827277 2.430791 2.420511 0.000000 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8.014979 8.346597 8.167622 10.178194 10.176703 2.500610 6.638891 6.232766 4.569785 3.969595 8.223573 10.470775 10.461843 11.679840 3.168925 2.569998 3.805320 1.792979 0.000000 6.450679 7.116623 6.589112 5.181983 8.644756 2.205294 2.844032 5.119760 4.216042 4.121551 2.927388 6.611400 9.495908 2.826912 1.105985 7.078849 7.349037 6.861094 8.876393 9.116560 3.095379 6.111676 4.721132 4.587377 2.460687 6.752608 9.288484 9.511009 10.550046 2.652437 3.158662 3.848689 1.785547 1.786970 0.000000 1.4535054 0.2388515 0.2268422 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7643 LenP2D= 24983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.492081215494 -619.568997577463 -0.076916361968 -619.770653909123 -0.201656331660 -619.105982130816 0.664671778307 -619.772783484952 -0.666801354136 -619.848941398633 -0.076157913681 -619.849310484031 -0.000369085398 -619.849377136048 -0.000066652016 -619.849378951899 -0.000001815852 -619.849416280056 -0.000037328157 -619.849416331001 -0.000000050945 -619.849416523505 -0.000000192504 -619.849416594888 -0.000000071383 -619.849416606048 -0.000000011161 -619.849416606863 -0.000000000815 -619.849416606896 -0.000000000033 -619.849416606895 0.000000000001 -619.849416607 17 6.172443254058e+02 -3.355197231667e+03 1.160803625778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30994129e-01 -7.81216274e-01 6.75248440e-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 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 1 1 1 1 -0.012350957 0.045096747 -0.051242487 0.005223496 -0.006788327 -0.000661482 -0.002678724 -0.008673178 0.005776555 -0.007532499 -0.003646644 0.006826222 -0.005526756 -0.002620109 0.001878740 0.002365957 -0.003697059 -0.006082659 0.010064099 -0.001435424 -0.007353353 -0.002563796 -0.002132295 -0.003167846 0.001120236 0.002810286 0.002652460 0.000216743 -0.002410464 -0.004261890 0.003850924 0.004374523 0.003627796 0.010043868 -0.044644668 0.030039641 -0.005796132 0.004965264 -0.003653863 0.004386564 -0.003249101 0.000968656 0.001424235 0.003799124 -0.004211798 -0.002645299 0.004360967 0.006310494 -0.001893174 0.001746555 -0.001838995 0.000074551 0.002638115 -0.000823948 0.000762416 0.001310525 0.001451307 0.001876233 -0.000280562 0.000233208 -0.003365793 0.003242386 0.006274718 -0.003628790 -0.003952297 -0.002773749 -0.003469257 0.001512455 0.004923401 0.003470645 -0.001609162 -0.003829126 0.002603226 0.003091296 0.003165696 0.002349583 0.004296447 0.013599976 0.000080103 0.002373222 0.000050623 0.001671163 -0.004249443 -0.004351156 -0.006540379 -0.001217446 0.002092458 -0.001902083 0.004207192 0.005288598 0.006936220 0.001491195 -0.002118289 -0.000906164 -0.005930945 0.000942846 -0.003564845 0.001505977 -0.004193093 0.007190011 0.001005122 -0.001812076 -0.001345623 0.002709724 0.006272415 0.051242487 0.009501292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -619.857213306951 -619.858414176793 -0.001200869842 -619.858414441157 -0.000000264364 -619.858417790252 -0.000003349095 -619.858420181481 -0.000002391230 -619.858393273205 0.000026908276 -619.858393496396 -0.000000223191 -619.858393466460 0.000000029936 -619.858393669813 -0.000000203353 -619.858393677480 -0.000000007667 -619.858393678172 -0.000000000692 -619.858393678208 -0.000000000036 -619.858393678217 -0.000000000009 -619.858393678 13 6.165152839010e+02 -3.327281604690e+03 1.147298978148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 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 -18.763759 -9.983663 -9.915614 -9.911942 -9.910886 -9.909966 -9.907402 -9.906307 -9.902103 -9.901686 -9.900387 -9.899827 -9.887689 -9.881738 -9.880283 -0.954776 -0.780929 -0.749445 -0.722287 -0.683181 -0.670672 -0.646413 -0.610643 -0.595407 -0.558344 -0.548821 -0.534936 -0.509864 -0.501080 -0.444686 -0.425642 -0.415359 -0.406624 -0.400350 -0.391863 -0.382504 -0.378129 -0.369807 -0.363399 -0.362621 -0.348403 -0.342924 -0.335302 -0.327003 -0.326577 -0.312486 -0.307156 -0.301651 -0.298523 -0.295399 -0.289498 -0.279547 -0.276730 -0.222606 -0.209906 -0.198503 -0.073509 -0.035866 -0.030693 0.078066 0.086387 0.092369 0.095868 0.097759 0.102993 0.113568 0.114832 0.115808 0.127939 0.135835 0.144941 0.147672 0.150285 0.154123 0.160862 0.161614 0.170035 0.172284 0.175126 0.179707 0.183832 0.190259 0.194348 0.196380 0.199489 0.208465 0.221103 0.225442 0.235183 0.242914 0.254435 0.267345 0.273912 0.277839 0.283348 0.287425 0.295569 0.301000 0.312542 0.316063 0.323189 0.330893 0.335391 0.341498 0.343962 0.350738 0.364774 0.370081 0.386082 0.389692 0.398849 0.408229 0.412375 0.419425 0.432001 0.439279 0.448401 0.455384 0.458457 0.467307 0.482609 0.488760 0.499169 0.520581 0.529526 0.537447 0.548497 0.564795 0.581165 0.608322 0.640086 0.644074 0.657236 0.690090 0.694381 0.731632 0.737618 0.767623 0.771389 0.804348 0.838741 0.844973 0.877711 0.901328 0.925929 0.933361 0.953708 0.956513 0.975125 0.999204 1.010832 1.034383 1.049470 1.068981 1.073448 1.081966 1.087343 1.097410 1.111760 1.122659 1.129786 1.131609 1.148374 1.163865 1.178611 1.202224 1.229386 1.235703 1.253867 1.318057 1.370951 1.401935 1.440454 1.500935 1.690946 22.339977 22.444677 22.527896 22.556024 22.582080 22.590498 22.626830 22.629640 22.649808 22.663678 22.679448 22.689812 22.734965 22.798182 41.527845 29.117122 15.955859 15.956938 15.955448 15.956561 15.958575 15.955525 15.958811 15.954441 15.954567 15.954660 15.954359 15.957306 15.957187 15.957184 2.686586 1.456095 1.396912 1.411070 1.420195 1.593698 1.546072 1.349112 1.548092 1.417486 1.382013 1.481171 1.236344 1.290549 1.077139 1.209759 1.132429 1.116468 1.249550 1.511230 1.175948 1.194425 1.214335 1.149598 1.146330 1.489572 1.332872 1.008514 1.205706 1.665793 1.145791 1.206048 1.158247 1.289238 1.264968 1.261074 1.287493 1.430235 1.133705 1.378665 2.102571 2.024303 1.402108 1.475209 1.189079 1.155129 1.267233 1.028406 1.177402 1.238307 1.054070 0.978371 1.037328 1.222975 1.170594 1.080415 1.250569 1.109841 1.090953 1.329261 1.049335 1.337559 1.250648 1.114668 1.092895 1.171765 1.034021 1.136087 1.107383 1.319096 1.129526 1.291051 1.241588 1.097637 1.391749 1.499807 1.327545 1.381850 1.388154 1.436135 1.433841 1.375682 1.453323 1.536998 1.547463 1.455405 1.422046 1.404476 1.335125 1.573088 1.923763 1.580766 1.713685 2.074068 2.249064 2.095791 1.888572 2.124329 2.166452 2.086823 2.056211 2.040905 2.026886 2.071311 1.948734 2.137586 2.255114 2.274556 1.836857 2.672922 1.789396 2.049190 2.076553 2.330078 2.223368 3.254588 2.043466 2.344021 1.872054 1.970451 2.387491 2.011000 2.348890 2.396657 2.555895 2.706393 2.787792 2.888113 2.791582 3.057917 2.968933 3.159737 3.112635 3.024079 3.032324 2.997681 2.875486 2.757344 2.798834 2.666245 2.806238 2.642037 2.789032 2.582330 2.659693 2.718194 2.597908 2.746992 2.659519 2.768805 2.672462 2.629732 2.553983 2.709698 2.684985 2.827131 2.848148 2.827482 3.005922 5.030139 57.409822 57.408854 57.411074 57.407869 57.410122 57.406214 57.397209 57.401790 57.386593 57.384821 57.382016 57.384446 57.398728 57.383698 105.844295 6.165152839010D+02 PT3276.100S Sat Jan 6 04:26:26 2018 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 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 H H H H -0.161086 -0.059280 -0.654677 0.535749 -0.410679 -0.231892 0.562533 -0.397237 -0.481166 -0.483729 -0.408827 -0.117131 -0.717739 -0.708047 -0.706020 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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 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 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 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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 1.13257 0.85911 0.98217 0.85562 0.92479 1.22993 1.20216 0.34286 0.33852 0.31090 1.17435 0.81406 0.73146 0.56235 0.85608 0.85595 0.91183 0.02940 0.00653 0.14658 1.17427 0.81413 0.71934 0.71490 0.86466 0.90871 0.89797 0.08832 0.25403 0.18788 1.17440 0.81397 0.75320 0.40607 0.88652 0.83505 0.85979 -0.12374 -0.02322 -0.10368 1.17432 0.81425 0.72343 0.63383 0.84115 0.90757 0.89778 0.06471 0.18608 0.13827 1.17432 0.81409 0.72233 0.60958 0.85379 0.87537 0.88858 0.07379 0.08723 0.13425 1.17443 0.81396 0.75686 0.40802 0.89339 0.82643 0.85124 -0.12998 -0.02802 -0.11242 1.17438 0.81401 0.74994 0.55657 0.91031 0.84255 0.86043 0.11718 0.22323 0.15005 1.17439 0.81399 0.74980 0.56841 0.91041 0.83370 0.86836 0.11310 0.18403 0.22553 1.17440 0.81401 0.75065 0.56295 0.90805 0.83605 0.86673 0.13465 0.19688 0.22034 1.17437 0.81399 0.74958 0.55539 0.90979 0.84153 0.86491 0.11571 0.22373 0.15563 1.17472 0.81388 0.80105 0.47552 0.62979 0.90847 0.91244 0.17133 0.08874 0.10783 1.17424 0.81436 0.72323 0.69369 0.89363 0.92040 0.89332 0.18320 0.22309 0.17900 1.17428 0.81433 0.72656 0.68980 0.89438 0.91885 0.88403 0.18761 0.23887 0.16454 1.17428 0.81433 0.72645 0.69063 0.91977 0.85986 0.91813 0.22464 0.13123 0.23154 0.51217 0.24094 0.51141 0.27232 0.51244 0.27690 0.51239 0.28843 0.51313 0.27436 0.51801 0.27517 0.51658 0.25678 0.51689 0.25764 0.51664 0.25353 0.51695 0.25583 0.50969 0.34731 0.51037 0.25485 0.50996 0.27226 0.51068 0.27244 0.51144 0.27831 0.51100 0.27711 0.51094 0.26270 0.51060 0.25865 0.51105 0.27832 0.51141 0.27831 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 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 H H H H -0.178615 -0.088579 -0.624210 0.521646 -0.381380 -0.233328 0.546099 -0.398666 -0.441721 -0.464702 -0.404632 -0.083772 -0.698153 -0.693250 -0.690860 0.246889 0.216271 0.210661 0.199187 0.212510 0.206816 0.226641 0.225467 0.229836 0.227223 0.142998 0.234782 0.217783 0.216883 0.210247 0.211892 0.226366 0.230752 0.210632 0.210285 0.00000 -5.06594439e-02 -9.69680072e-01 6.04673445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1288 -2.4647 1.5369 2.9075 -81.3788 -97.5233 -91.2291 8.2545 -6.2536 8.0726 8.6649 -7.4795 -1.1854 8.2545 -6.2536 8.0726 -8.1638 -16.4728 15.2401 9.8336 -12.3633 8.3715 1.4654 -0.9647 10.0763 -5.9485 -5468.9570 -737.5278 -473.8408 -32.2515 -123.6794 -41.6658 57.6755 -74.2067 50.5882 -1097.1898 -1032.7700 -194.4645 48.7058 -40.2652 -18.1979 0 -619.8583937 6.477E-9 1.744E-5 6.4421575,-5.5608505,-0.881307,6.1370033,-4.6493839,6.0017588 C01 [X(C14H20O1)] -0.0506594 -0.9696801 0.6046734 @ -0.000012551 -0.000041031 0.000038047 0.000075931 -0.000023516 0.000013606 -0.000018160 0.000029921 -0.000028157 -0.000004508 -0.000008407 -0.000029474 -0.000056336 0.000005255 -0.000002483 -0.000004631 0.000040981 -0.000015739 -0.000011981 -0.000010245 -0.000009484 -0.000019030 0.000007406 0.000016139 0.000011848 -0.000008312 0.000018214 0.000024473 -0.000007739 0.000017696 -0.000008659 0.000006525 0.000004922 -0.000001154 0.000060667 -0.000061900 0.000013563 -0.000006347 0.000014278 0.000005234 -0.000013108 0.000015211 0.000003267 -0.000033317 0.000013217 0.000002685 -0.000006898 -0.000000678 -0.000003716 -0.000007304 0.000002371 -0.000006898 0.000002075 -0.000001559 0.000008584 0.000007156 -0.000004433 -0.000001987 0.000003421 0.000000359 0.000001564 0.000003095 0.000005216 0.000008660 -0.000000507 -0.000002326 -0.000005454 0.000005675 -0.000007348 -0.000001001 0.000000906 0.000002834 -0.000001969 0.000003752 0.000000761 -0.000005358 -0.000017852 0.000012640 -0.000001772 -0.000003488 -0.000004744 0.000004946 0.000000570 -0.000007635 0.000000128 -0.000004808 -0.000011143 -0.000006616 0.000002625 0.000002623 0.000002018 0.000000190 0.000008041 -0.000000701 0.000002428 0.000006368 0.000001982 0.000001983 -0.000001247 0.000001630 0.000003759 0.000001680 0.000005969 0.000004490 -0.000005872 184.14919999999995 AuxInfo=1/0/N:13,14,15,5,8,9,10,11,3,12,6,2,4,7,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:35O1CCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s4;s4;s7s8;s7s9;s1s2;s5;s6;s6;s2;s3;s3;s5;s5;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000228986 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:13,14,15,5,8,9,10,11,3,12,6,2,4,7,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:35O1CCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s4;s4;s7s8;s7s9;s1s2;s5;s6;s6;s2;s3;s3;s5;s5;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6452.inp" -scrdir="/scratch/" chk=000228986-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 000228986 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 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 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 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 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 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 (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| 0.000225 0.000055 0.155463 0.028677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.781868e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.6089358669 190 440 190 56 56 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 35 35 35 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 0 184.14919999999995 AuxInfo=1/0/N:13,14,15,5,8,9,10,11,3,12,6,2,4,7,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:35O1CCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s4;s4;s7s8;s7s9;s1s2;s5;s6;s6;s2;s3;s3;s5;s5;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.474624 0.000000 3.592963 1.562779 0.000000 3.829806 2.583392 1.522573 0.000000 3.428445 1.561089 2.566741 3.943488 0.000000 6.723505 6.689589 5.930110 4.407879 8.205911 0.000000 5.496329 5.208806 4.398959 2.876648 6.704950 1.531250 0.000000 4.493500 3.322865 2.555667 1.417265 4.681353 3.870310 2.466010 0.000000 4.109973 3.540533 2.564990 1.418231 4.895492 3.873280 2.464153 2.428930 0.000000 5.273704 4.590933 3.857922 2.462074 6.028499 2.565893 1.417799 1.412100 2.807180 0.000000 4.951557 4.751072 3.864611 2.464021 6.196163 2.573340 1.418930 2.810600 1.411141 2.427899 0.000000 1.252331 1.522149 2.525831 3.092679 2.503917 6.669352 5.287193 4.017857 3.488907 5.016004 4.603761 0.000000 3.542752 2.600452 3.962245 5.172208 1.543410 9.180709 7.740926 5.741292 6.102990 7.017159 7.315817 3.092145 0.000000 7.895728 7.669660 6.674001 5.190228 9.120244 1.552065 2.551410 4.821608 4.476557 3.634283 3.165044 7.687202 10.240548 0.000000 6.638733 7.161838 6.651922 5.182285 8.717202 1.552315 2.549330 4.817837 4.468902 3.634331 3.159997 6.829748 9.535308 2.555337 0.000000 2.613427 1.106438 2.202146 2.801561 2.192723 6.497388 5.089025 3.051591 3.923374 4.262445 4.924429 2.145639 2.787146 7.620308 6.966811 0.000000 4.502283 2.168232 1.107793 2.169665 2.710502 6.404402 4.899176 2.760545 3.378198 4.133409 4.569277 3.461821 4.130851 7.078584 7.304130 2.555495 0.000000 3.935081 2.186196 1.108635 2.169913 2.804768 6.407251 4.900043 3.444176 2.679539 4.617918 4.080188 2.736478 4.276535 6.977896 7.083710 3.104289 1.777048 0.000000 3.772644 2.192381 2.827225 4.266564 1.110138 8.586464 7.073612 5.249563 4.985948 6.570681 6.362052 2.710064 2.187977 9.378715 9.074567 3.102609 3.081132 2.610108 0.000000 4.389949 2.172053 2.702334 4.120109 1.108388 8.422588 6.914067 4.685794 5.243011 6.089752 6.527981 3.448720 2.182647 9.271339 9.105187 2.565724 2.375545 3.034901 1.774023 0.000000 7.181393 7.043074 6.346154 4.853728 8.542175 1.109076 2.143107 4.007080 4.607231 2.596368 3.453221 7.174581 9.453050 2.163108 2.163170 6.692614 6.689863 6.963185 9.039392 8.673067 0.000000 4.785204 3.304654 2.758421 2.178479 4.460570 4.739642 3.453500 1.097786 3.427735 2.174393 3.908319 4.309200 5.419560 5.711339 5.710163 2.800400 2.606625 3.791039 5.191328 4.277141 4.676476 0.000000 4.122375 3.684759 2.771816 2.178245 4.852096 4.744977 3.451733 3.426817 1.097596 3.904716 2.172589 3.385811 6.083297 5.186305 5.179596 4.323881 3.681875 2.448034 4.702032 5.306579 5.578297 4.339893 0.000000 6.029016 5.352265 4.729174 3.450484 6.736809 2.761805 2.175152 2.174470 3.904556 1.097410 3.424774 5.872954 7.624002 3.857512 3.863093 4.846123 4.849685 5.575896 7.384921 6.709957 2.325600 2.495171 5.002105 0.000000 5.512909 5.589480 4.732372 3.448391 6.995639 2.784310 2.182399 3.907381 2.168368 3.428203 1.096919 5.227624 8.102492 3.041290 3.037447 5.855288 5.498400 4.760363 7.042525 7.402432 3.838918 5.005136 2.485231 4.340002 0.000000 2.067043 2.224135 2.756625 3.395264 2.875566 6.981605 5.604008 4.579084 3.467997 5.541823 4.666632 1.126154 3.632996 7.829021 7.129670 3.113548 3.746103 2.496525 2.622624 3.820552 7.620944 5.006692 3.013248 6.501792 5.120952 0.000000 2.984302 2.885896 4.351598 5.423256 2.205947 9.227501 7.836228 6.086203 6.156050 7.262315 7.320840 2.794233 1.104836 10.327686 9.407070 3.137312 4.763539 4.571109 2.565191 3.113674 9.569552 5.918466 6.044628 7.921854 8.009733 3.279357 0.000000 3.737410 2.861441 4.257923 5.296009 2.196877 9.064789 7.681419 5.594199 6.354729 6.818340 7.454700 3.512882 1.105534 10.218193 9.428989 2.599593 4.324525 4.813348 3.111992 2.545902 9.213808 5.121760 6.515473 7.285064 8.317923 4.294653 1.780709 0.000000 4.575912 3.555308 4.755153 6.082338 2.194272 10.207487 8.744836 6.678907 7.020961 7.998884 8.286288 4.077815 1.105108 11.219215 10.605447 3.807726 4.778229 4.941215 2.526706 2.520714 10.479120 6.298809 6.929959 8.596529 9.061920 4.447222 1.786594 1.787508 0.000000 7.779087 7.641359 6.607234 5.185513 9.061031 2.205380 2.843119 5.119108 4.220107 4.118066 2.929507 7.520967 10.224879 1.106073 2.830349 7.741633 7.111115 6.742586 9.193609 9.283531 3.095590 6.108433 4.724546 4.579752 2.463245 7.509368 10.248815 10.317685 11.184554 0.000000 8.796540 8.696814 7.750645 6.253565 10.169179 2.199881 3.510512 5.801998 5.543439 4.528145 4.194099 8.674050 11.246986 1.106013 2.789425 8.593401 8.149633 8.074942 10.451705 10.327413 2.503080 6.642152 6.236311 4.568116 3.969096 8.839035 11.310027 11.183627 12.243731 1.786771 0.000000 8.229830 7.664917 6.528631 5.109116 9.038536 2.207111 2.797382 4.663928 4.577106 3.573411 3.461661 7.884118 10.239901 1.104916 3.524309 7.622239 6.772340 6.840704 9.303580 9.060954 2.518923 5.455750 5.323605 3.727929 3.544003 8.028802 10.440701 10.211402 11.169157 1.786313 1.792549 0.000000 6.025874 6.763653 6.483579 5.089246 8.322199 2.206895 2.790035 4.653044 4.557237 3.570672 3.447196 6.381036 8.990325 3.523973 1.104653 6.455872 7.165838 7.017845 8.764070 8.761404 2.521597 5.450298 5.304749 3.737414 3.531568 6.812670 8.816694 8.808223 10.082279 3.849117 3.804466 4.382608 0.000000 7.681810 8.249368 7.731319 6.246763 9.806717 2.200221 3.508961 5.797362 5.538477 4.526390 4.192039 7.920052 10.604320 2.792867 1.106052 8.014979 8.346597 8.167622 10.178194 10.176703 2.500611 6.638891 6.232766 4.569785 3.969595 8.223574 10.470776 10.461843 11.679840 3.168925 2.569998 3.805320 1.792979 0.000000 6.450679 7.116623 6.589112 5.181983 8.644756 2.205295 2.844032 5.119760 4.216041 4.121552 2.927388 6.611400 9.495907 2.826912 1.105985 7.078849 7.349037 6.861094 8.876393 9.116560 3.095380 6.111676 4.721132 4.587377 2.460687 6.752609 9.288484 9.511009 10.550046 2.652437 3.158662 3.848690 1.785547 1.786970 0.000000 C14H20O 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 0 184.14919999999995 AuxInfo=1/0/N:13,14,15,5,8,9,10,11,3,12,6,2,4,7,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:35O1CCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s4;s4;s7s8;s7s9;s1s2;s5;s6;s6;s2;s3;s3;s5;s5;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4535053 0.2388515 0.2268423 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= 8515 NPrTT= 42570 LenC2= 7643 LenP2D= 24983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.519863899348 -619.639816746730 -0.119952847383 -619.752059518818 -0.112242772088 -619.033398886361 0.718660632458 -619.783112954481 -0.749714068120 -619.857255552741 -0.074142598260 -619.858110733434 -0.000855180692 -619.858238183988 -0.000127450555 -619.858241343858 -0.000003159870 -619.858337402346 -0.000096058488 -619.858336977090 0.000000425255 -619.858337656799 -0.000000679709 -619.858337668236 -0.000000011437 -619.858337695671 -0.000000027435 -619.858337697623 -0.000000001952 -619.858337697682 -0.000000000060 -619.858337697661 0.000000000022 -619.858337698 17 6.165155083172e+02 -3.327281984597e+03 1.147299202716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123642. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 2.51D+02 7.98D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 6.26D+01 1.91D+00. 105 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 1.76D-01 3.97D-02. 105 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 3.27D-05 6.12D-04. 50 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 6.38D-09 9.40D-06. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 5.23D-13 5.12D-08. 1 vectors produced by pass 6 Test12= 7.50D-15 1.00D-09 XBig12= 4.51D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.309 13.989 123.781 -3.524 6.897 131.747 290.959 35.628 217.217 -14.327 23.688 263.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1828.700S Sat Jan 6 04:34:13 2018 -18.76375 -9.98366 -9.91562 -9.91193 -9.91088 -9.90997 -9.90739 -9.90631 -9.90209 -9.90168 -9.90038 -9.89982 -9.88769 -9.88174 -9.88029 -0.95477 -0.78092 -0.74944 -0.72229 -0.68318 -0.67067 -0.64641 -0.61064 -0.59540 -0.55834 -0.54882 -0.53493 -0.50986 -0.50107 -0.44467 -0.42564 -0.41536 -0.40662 -0.40035 -0.39186 -0.38250 -0.37813 -0.36981 -0.36340 -0.36262 -0.34840 -0.34292 -0.33530 -0.32700 -0.32658 -0.31249 -0.30716 -0.30165 -0.29852 -0.29540 -0.28950 -0.27955 -0.27673 -0.22260 -0.20989 -0.19850 -0.07350 -0.03586 -0.03069 0.07807 0.08638 0.09237 0.09587 0.09776 0.10299 0.11357 0.11483 0.11581 0.12794 0.13583 0.14495 0.14768 0.15029 0.15412 0.16087 0.16162 0.17004 0.17228 0.17512 0.17971 0.18383 0.19026 0.19435 0.19638 0.19949 0.20846 0.22110 0.22544 0.23522 0.24292 0.25444 0.26735 0.27391 0.27782 0.28335 0.28743 0.29557 0.30100 0.31256 0.31608 0.32320 0.33092 0.33539 0.34150 0.34398 0.35074 0.36478 0.37010 0.38609 0.38970 0.39887 0.40818 0.41237 0.41943 0.43200 0.43924 0.44841 0.45539 0.45846 0.46729 0.48260 0.48876 0.49917 0.52057 0.52953 0.53746 0.54851 0.56481 0.58117 0.60836 0.64010 0.64409 0.65725 0.69011 0.69441 0.73165 0.73761 0.76770 0.77145 0.80434 0.83875 0.84499 0.87772 0.90132 0.92593 0.93336 0.95370 0.95650 0.97513 0.99920 1.01083 1.03439 1.04947 1.06899 1.07346 1.08197 1.08734 1.09743 1.11176 1.12266 1.12979 1.13161 1.14839 1.16386 1.17861 1.20220 1.22938 1.23570 1.25386 1.31805 1.37096 1.40195 1.44048 1.50093 1.69094 22.33998 22.44468 22.52790 22.55602 22.58209 22.59050 22.62683 22.62964 22.64981 22.66368 22.67946 22.68982 22.73497 22.79819 41.52785 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 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 H H H H -0.178623 -0.088412 -0.624212 0.521695 -0.381515 -0.233385 0.545895 -0.398638 -0.441758 -0.464645 -0.404401 -0.083736 -0.698013 -0.693221 -0.690827 0.246857 0.216217 0.210659 0.199188 0.212513 0.206823 0.226619 0.225464 0.229794 0.227214 0.142954 0.234745 0.217754 0.216856 0.210237 0.211891 0.226363 0.230756 0.210622 0.210271 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 O C C C C C C C C C C C C C C -0.178623 0.158444 -0.197337 0.521695 0.030186 -0.026561 0.545895 -0.172020 -0.216294 -0.234851 -0.177187 0.059218 -0.028657 -0.044731 -0.039177 0.00000 -6.40358556e-02 -1.09502083e+00 3.24243196e-01 2.00308654e+02 1.39894343e+01 1.23781227e+02 -3.52408567e+00 6.89685691e+00 1.31747122e+02 -19.1523 -14.0543 -5.7908 -0.0006 -0.0003 0.0003 0.8245 27.4818 36.8814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.9287 26.2860 36.7896 41.5360 48.7095 78.8098 111.1260 172.9882 194.4996 207.9861 211.1340 225.1182 241.1678 274.9064 302.7821 328.3081 347.8519 364.9569 404.8276 432.1787 458.3486 515.3932 542.1147 576.1242 637.5588 701.8958 750.0418 760.3501 811.9186 826.2472 846.2251 856.2057 887.1229 890.1974 917.4287 937.0928 953.6894 955.0920 970.2085 994.6434 1011.8337 1021.2188 1050.7468 1068.5867 1090.8055 1112.3089 1113.5725 1127.5773 1155.5475 1186.3526 1193.2997 1218.3349 1222.0732 1236.4706 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