Gaussian 09 GINC-KIMIK2033 CBGUSER 000147727 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,9,13,6,12,5,10,8,11,4,7,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,12.3/rA:31OCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s2;s4;s5s6;s8;s7s10;s7;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30389.inp" -scrdir="/scratch/" chk=000147727.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147727 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 2 3 3 4 7 5 16 6 8 17 9 18 19 9 20 21 11 12 10 22 23 24 25 11 26 27 13 14 28 15 29 15 30 31 1.4394 1.4365 1.52 1.5189 1.5203 1.498 1.0798 1.534 1.5324 1.0997 1.5264 1.0971 1.0962 1.5273 1.0964 1.097 1.4174 1.4076 1.5327 1.0981 1.0962 1.0959 1.0973 1.5152 1.0969 1.0977 1.4052 1.3972 1.0866 1.3909 1.0873 1.3891 1.0863 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 8 3 3 3 9 9 18 4 4 4 9 9 20 2 2 11 4 4 4 10 10 22 5 5 5 6 6 24 8 8 8 11 11 26 7 7 10 7 7 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 7 4 7 7 5 16 5 16 16 6 8 17 8 17 17 9 18 19 18 19 19 9 20 21 20 21 21 11 12 12 10 22 23 22 23 23 6 24 25 24 25 25 11 26 27 26 27 27 10 13 13 14 28 28 15 29 29 15 30 30 14 31 31 114.0057 114.5017 117.8149 124.0852 114.708 112.2122 116.845 122.4277 121.7142 112.6867 112.9752 108.3417 107.7283 111.7729 107.2736 108.5887 113.2275 109.0561 109.4526 109.5673 108.8998 106.4111 110.0653 109.523 111.0146 109.396 109.8311 106.9488 119.6514 123.0821 117.2596 110.5615 109.8453 110.8298 109.2558 109.2194 107.0507 111.7955 109.3796 109.4553 109.9966 109.2797 106.8047 114.6465 108.5405 108.7485 109.6025 107.6165 107.4527 121.1259 120.6263 118.1548 121.7554 120.5037 117.7402 120.5861 120.2176 119.1948 120.1246 119.8638 120.0116 119.6457 120.1619 120.1911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 4 7 7 1 1 1 3 3 3 7 7 7 1 1 3 3 4 4 1 1 1 2 2 2 16 16 16 2 2 2 8 8 8 17 17 17 2 2 2 6 6 6 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 12 12 2 2 11 11 4 4 4 22 22 22 23 23 23 8 8 26 26 27 27 7 7 10 10 7 7 28 28 11 11 29 29 12 12 30 30 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 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 16 5 16 6 8 17 6 8 17 6 8 17 11 12 11 12 11 12 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 10 13 10 13 14 28 14 28 11 26 27 11 26 27 11 26 27 7 13 7 13 7 13 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 -4.6419 153.7519 -162.7094 -4.3156 -41.4192 82.9836 -159.7221 23.688 148.0908 -94.6149 -176.2206 -51.8178 65.4765 -111.2557 67.7626 -178.0047 1.0136 23.3198 -157.6619 80.2327 -42.0319 -158.0721 14.7632 -107.5013 136.4584 -145.3897 92.3458 -23.6945 -53.0835 -173.3905 68.7344 -175.5899 64.1031 -53.772 65.4843 -54.8227 -172.6979 62.5996 -58.0539 -176.143 -172.2844 67.0621 -51.027 -54.1412 -174.7948 67.1161 -44.2812 -166.3591 76.9429 77.6979 -44.3799 -161.0779 -166.2859 71.6362 -45.0618 64.7775 -173.4993 -56.5483 -174.8389 -53.1157 63.8353 -57.741 63.9821 -179.0668 -4.3158 179.2545 176.6095 0.1798 -178.871 0.8323 0.1693 179.8726 -44.8617 -167.7638 75.6273 76.1427 -46.7595 -163.3684 -167.0682 70.0297 -46.5792 15.5546 -167.9299 137.8829 -45.6016 -105.5581 70.9574 -0.5241 179.0349 -177.0577 2.5013 -0.1811 179.8596 -179.8923 0.1484 0.5119 -179.9035 -179.0516 0.533 -0.1629 -179.7474 179.7963 0.2118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7103 LenP2D= 24395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00323 0.00616 0.00811 0.01089 0.01381 0.01509 0.01830 0.02021 0.02079 0.02105 0.02114 0.02178 0.02192 0.02220 0.02881 0.02944 0.03244 0.03493 0.03935 0.04134 0.04550 0.04912 0.05041 0.05273 0.05523 0.05780 0.05952 0.07188 0.07805 0.07923 0.07996 0.08256 0.08765 0.09343 0.09465 0.11415 0.11976 0.12455 0.13939 0.14693 0.15431 0.15985 0.16001 0.16007 0.16056 0.18200 0.18638 0.19797 0.20498 0.22003 0.22673 0.23662 0.24829 0.25621 0.26838 0.27401 0.27862 0.28238 0.28696 0.29376 0.29840 0.30786 0.30838 0.32839 0.33726 0.33916 0.33959 0.33998 0.34026 0.34039 0.34050 0.34094 0.34138 0.34165 0.34686 0.35165 0.35267 0.35318 0.35560 0.36843 0.38996 0.41384 0.44029 0.45695 0.47123 0.48843 RFO step: Lambda=-1.45746505D-08. 1 2 0.00021843 0.00000004 0.00000119 0.00000119 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 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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.91844 2.86275 2.84694 2.89640 2.84765 2.88488 2.07669 2.91550 2.91787 2.10569 2.93099 2.09362 2.09274 2.91903 2.09257 2.09111 2.69688 2.68360 2.91436 2.09279 2.09145 2.09048 2.09555 2.88541 2.09123 2.09967 2.67862 2.66101 2.06856 2.66306 2.07391 2.67377 2.07029 2.07065 1.98783 1.98339 2.05926 2.14231 2.01655 2.01122 1.95968 2.14186 2.06609 2.00051 1.95194 1.89801 1.85793 1.99116 1.87760 1.88110 1.99722 1.86246 1.89980 1.92223 1.91615 1.86048 1.92546 1.90402 1.90872 1.92032 1.92333 1.88134 2.09183 2.11474 2.07546 1.91286 1.90271 1.92293 1.92823 1.92081 1.87598 1.95518 1.91021 1.91033 1.93139 1.89274 1.86146 1.96973 1.93270 1.89801 1.90816 1.89924 1.85194 2.12569 2.07873 2.07877 2.11908 2.09065 2.07340 2.12048 2.07353 2.08912 2.08813 2.09585 2.09919 2.08412 2.09838 2.10061 0.00826 2.72208 -2.73636 -0.02254 -0.70744 1.50721 -2.75352 0.45980 2.67446 -1.58628 -3.05050 -0.83584 1.18661 -2.04797 1.04158 3.05062 -0.14301 0.29709 -2.89654 1.30213 -0.82864 -2.83029 0.06194 -2.06883 2.21271 -2.66650 1.48591 -0.51573 -1.00236 -3.11371 1.11575 3.11757 1.00622 -1.04751 1.03185 -1.07950 -3.13323 1.11705 -0.99540 -3.05010 -2.97415 1.19659 -0.85811 -0.89041 -3.00286 1.22563 -0.59929 -2.74821 1.50073 1.49852 -0.65040 -2.68465 -2.74123 1.39304 -0.64121 1.08735 -3.05892 -1.02288 -3.09424 -0.95733 1.07872 -1.02205 1.11486 -3.13228 -0.02523 3.11748 -3.11596 0.02675 -3.11742 0.01293 -0.02738 3.10297 -0.85674 -3.00235 1.25244 1.24020 -0.90541 -2.93380 -2.97406 1.16352 -0.86488 0.31569 -2.82702 2.47491 -0.66780 -1.79279 1.34768 -0.00818 -3.13810 3.13451 0.00458 0.00867 -3.13870 -3.12179 0.01403 -0.01066 -3.13827 3.11916 -0.00845 0.01047 3.13806 -3.12533 0.00226 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00000 0.00001 -0.00001 0.00005 0.00006 0.00003 0.00001 0.00002 0.00000 -0.00009 -0.00016 -0.00014 -0.00014 -0.00021 -0.00019 -0.00019 -0.00026 -0.00025 -0.00003 -0.00002 0.00001 -0.00007 -0.00006 -0.00003 -0.00001 0.00000 0.00003 -0.00009 -0.00005 -0.00020 -0.00015 0.00002 0.00003 0.00013 0.00013 -0.00011 -0.00013 -0.00013 -0.00012 -0.00014 -0.00014 -0.00012 -0.00014 -0.00014 0.00016 0.00011 0.00017 0.00012 0.00019 0.00014 0.00005 0.00004 0.00010 0.00008 0.00001 -0.00001 0.00000 -0.00002 0.00009 0.00000 0.00010 0.00001 -0.00012 -0.00003 -0.00009 0.00000 -0.00010 0.00026 0.00008 0.00000 -0.00005 -0.00017 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00009 -0.00004 0.00006 -0.00027 -0.00009 0.00003 -0.00010 0.00024 0.00008 0.00001 0.00001 0.00011 -0.00013 -0.00011 -0.00002 0.00002 0.00017 -0.00007 -0.00006 -0.00004 -0.00010 -0.00001 0.00009 0.00003 -0.00001 0.00000 0.00005 -0.00002 -0.00002 -0.00003 0.00007 0.00003 -0.00004 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00009 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00005 -0.00006 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00055 -0.00003 -0.00038 0.00014 0.00007 0.00029 0.00017 0.00019 0.00041 0.00029 0.00002 0.00024 0.00012 -0.00041 -0.00034 -0.00051 -0.00044 -0.00031 -0.00025 0.00045 0.00054 0.00049 0.00072 0.00080 0.00076 0.00029 0.00037 0.00033 0.00002 0.00005 0.00001 -0.00016 -0.00012 -0.00017 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00005 0.00019 0.00020 0.00015 0.00002 0.00004 -0.00002 -0.00053 -0.00061 -0.00059 -0.00056 -0.00065 -0.00062 -0.00069 -0.00077 -0.00075 0.00013 0.00016 0.00019 0.00008 0.00010 0.00013 0.00009 0.00012 0.00015 0.00015 -0.00001 0.00008 -0.00008 -0.00006 -0.00014 0.00001 -0.00007 -0.00017 -0.00016 -0.00019 -0.00012 -0.00011 -0.00015 -0.00017 -0.00016 -0.00020 0.00009 0.00025 0.00006 0.00022 0.00013 0.00029 0.00008 0.00007 -0.00008 -0.00009 0.00007 -0.00004 0.00015 0.00004 -0.00001 -0.00008 0.00001 -0.00007 -0.00007 0.00001 0.00004 0.00011 2.91834 2.86301 2.84702 2.89640 2.84760 2.88471 2.07665 2.91548 2.91783 2.10568 2.93096 2.09361 2.09274 2.91904 2.09256 2.09107 2.69687 2.68360 2.91440 2.09277 2.09145 2.09047 2.09554 2.88541 2.09121 2.09964 2.67860 2.66098 2.06855 2.66304 2.07389 2.67374 2.07028 2.07064 1.98788 1.98335 2.05917 2.14228 2.01661 2.01096 1.95959 2.14190 2.06599 2.00075 1.95203 1.89802 1.85795 1.99127 1.87747 1.88099 1.99720 1.86248 1.89997 1.92216 1.91609 1.86044 1.92536 1.90401 1.90881 1.92035 1.92332 1.88134 2.09188 2.11472 2.07544 1.91283 1.90278 1.92296 1.92820 1.92078 1.87598 1.95514 1.91020 1.91032 1.93148 1.89272 1.86145 1.96972 1.93267 1.89799 1.90818 1.89924 1.85200 2.12563 2.07877 2.07878 2.11906 2.09066 2.07341 2.12045 2.07355 2.08913 2.08815 2.09585 2.09917 2.08413 2.09839 2.10058 0.00771 2.72205 -2.73674 -0.02240 -0.70737 1.50751 -2.75335 0.45999 2.67487 -1.58599 -3.05048 -0.83560 1.18673 -2.04838 1.04124 3.05011 -0.14345 0.29677 -2.89679 1.30258 -0.82810 -2.82980 0.06266 -2.06803 2.21346 -2.66621 1.48629 -0.51541 -1.00234 -3.11366 1.11575 3.11742 1.00610 -1.04768 1.03186 -1.07946 -3.13323 1.11703 -0.99540 -3.05015 -2.97396 1.19680 -0.85796 -0.89039 -3.00282 1.22561 -0.59982 -2.74882 1.50014 1.49796 -0.65104 -2.68527 -2.74191 1.39227 -0.64195 1.08748 -3.05876 -1.02269 -3.09417 -0.95723 1.07885 -1.02196 1.11498 -3.13213 -0.02509 3.11746 -3.11588 0.02667 -3.11748 0.01279 -0.02738 3.10289 -0.85691 -3.00251 1.25225 1.24008 -0.90553 -2.93395 -2.97423 1.16335 -0.86507 0.31579 -2.82676 2.47497 -0.66758 -1.79266 1.34797 -0.00810 -3.13803 3.13443 0.00450 0.00874 -3.13874 -3.12164 0.01407 -0.01067 -3.13835 3.11916 -0.00852 0.01041 3.13807 -3.12529 0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.001245 0.000218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.135815e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 2 3 3 4 7 5 16 6 8 17 9 18 19 9 20 21 11 12 10 22 23 24 25 11 26 27 13 14 28 15 29 15 30 31 1.5444 1.5149 1.5065 1.5327 1.5069 1.5266 1.0989 1.5428 1.5441 1.1143 1.551 1.1079 1.1074 1.5447 1.1073 1.1066 1.4271 1.4201 1.5422 1.1075 1.1068 1.1062 1.1089 1.5269 1.1066 1.1111 1.4175 1.4081 1.0946 1.4092 1.0975 1.4149 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 8 3 3 3 9 9 18 4 4 4 9 9 20 2 2 11 4 4 4 10 10 22 5 5 5 6 6 24 8 8 8 11 11 26 7 7 10 7 7 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 7 4 7 7 5 16 5 16 16 6 8 17 8 17 17 9 18 19 18 19 19 9 20 21 20 21 21 11 12 12 10 22 23 22 23 23 6 24 25 24 25 25 11 26 27 26 27 27 10 13 13 14 28 28 15 29 29 15 30 30 14 31 31 113.8945 113.6397 117.9866 122.7455 115.5396 115.2346 112.2812 122.7197 118.3783 114.6209 111.8382 108.7479 106.4518 114.0848 107.5784 107.7793 114.4321 106.7109 108.8507 110.1357 109.7872 106.5974 110.3206 109.0924 109.3617 110.0261 110.1985 107.7928 119.8532 121.1658 118.9152 109.5987 109.0171 110.1756 110.4795 110.0544 107.486 112.0237 109.4471 109.4541 110.6603 108.4461 106.6535 112.8575 110.7356 108.748 109.3298 108.8185 106.1085 121.793 119.1024 119.1045 121.4143 119.7853 118.7973 121.4947 118.8044 119.6975 119.6411 120.0833 120.2748 119.4111 120.2281 120.356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 7 7 1 1 1 3 3 3 7 7 7 1 1 3 3 4 4 1 1 1 2 2 2 16 16 16 2 2 2 8 8 8 17 17 17 2 2 2 6 6 6 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 12 12 2 2 11 11 4 4 4 22 22 22 23 23 23 8 8 26 26 27 27 7 7 10 10 7 7 28 28 11 11 29 29 12 12 30 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 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 16 5 16 6 8 17 6 8 17 6 8 17 11 12 11 12 11 12 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 10 13 10 13 14 28 14 28 11 26 27 11 26 27 11 26 27 7 13 7 13 7 13 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 0.4732 155.9635 -156.7817 -1.2914 -40.5335 86.3571 -157.7651 26.3445 153.235 -90.8871 -174.7806 -47.8901 67.9878 -117.3403 59.6783 174.7877 -8.1937 17.0218 -165.9596 74.6065 -47.4777 -162.1635 3.5488 -118.5353 126.7788 -152.7794 85.1365 -29.5494 -57.4309 -178.4023 63.9276 178.6236 57.6522 -60.0179 59.1209 -61.8505 -179.5206 64.002 -57.0321 -174.7578 -170.4062 68.5597 -49.166 -51.0168 -172.0509 70.2233 -34.3368 -157.4606 85.9856 85.8588 -37.265 -153.8188 -157.0607 79.8154 -36.7384 62.3005 -175.2634 -58.6067 -177.287 -54.8509 61.8059 -58.5593 63.8768 -179.4665 -1.4458 178.6184 -178.5315 1.5328 -178.615 0.7409 -1.569 177.7868 -49.0879 -172.0223 71.7594 71.0581 -51.8763 -168.0946 -170.4011 66.6645 -49.5538 18.088 -161.9763 141.802 -38.2622 -102.7191 77.2166 -0.4685 -179.7998 179.5939 0.2627 0.497 -179.8341 -178.8651 0.8038 -0.611 -179.8096 178.7144 -0.4842 0.6 179.7976 -179.0682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,14,9,13,6,12,5,10,8,11,4,7,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,12.3/rA:31OCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s2;s4;s5s6;s8;s7s10;s7;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439385 0.000000 1.436465 1.519992 0.000000 2.481502 1.518921 2.602325 0.000000 2.436067 2.645068 1.498010 3.034896 0.000000 2.871612 2.545452 2.883786 1.534019 2.528577 0.000000 2.489619 1.520300 2.685479 2.559083 4.038175 3.921076 0.000000 3.173077 2.473900 3.819561 1.532377 4.400383 2.538755 2.913969 0.000000 3.176302 2.937831 2.525394 2.508662 1.526429 1.527267 4.386749 3.879688 0.000000 3.903351 2.954530 4.472179 2.519315 5.378542 3.886932 2.554473 1.532661 5.027100 0.000000 3.513741 2.540179 3.955645 2.908399 5.174960 4.409359 1.417411 2.565513 5.217364 1.515224 0.000000 3.203694 2.574623 3.141529 3.853883 4.604719 5.100513 1.407571 4.318570 5.271921 3.818950 2.412036 0.000000 4.720587 3.837760 5.135708 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4.796941 3.090130 2.441670 6.145328 4.994351 1.772420 0.000000 3.012314 2.764660 2.692191 4.251225 4.129129 5.214671 2.181580 4.951401 5.173938 4.757861 3.446458 1.094635 3.897757 2.160122 3.425722 2.021671 4.513122 4.622537 4.337167 6.217316 5.360205 4.976122 6.022200 6.153086 5.360029 5.504508 5.295426 0.000000 5.697555 4.707792 6.060754 4.930315 7.324096 6.441102 3.442319 4.190559 7.339517 2.714607 2.170875 3.900755 1.097467 3.433365 2.173197 6.264893 4.905702 8.031835 7.877983 6.830268 6.755382 4.488415 4.853637 8.387423 7.272649 2.495786 2.962148 4.995033 0.000000 5.169960 4.723679 5.097173 6.004227 6.555323 7.265157 3.455670 6.252774 7.437833 5.466428 3.940182 2.174781 3.434595 1.095548 2.182911 4.494128 6.108004 7.095866 6.723745 8.149217 7.451250 6.300612 7.310860 8.479535 7.480392 5.902379 5.923156 2.484658 4.342842 0.000000 6.215109 5.450475 6.397487 6.267929 7.843926 7.753802 3.943894 5.974192 8.312904 4.716172 3.455901 3.436403 2.177468 2.183940 1.095742 6.163083 6.264173 8.499185 8.191542 8.401513 8.012519 6.123085 6.867162 9.403723 8.260312 4.771353 5.040873 4.332491 2.504604 2.520971 0.000000 1.2043585 0.4719852 0.3672920 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7101 LenP2D= 24323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.57D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -617.173737702820 -617.261882583903 -0.088144881083 -617.429211176335 -0.167328592433 -617.431923320372 -0.002712144037 -617.440956770763 -0.009033450390 -617.441135846588 -0.000179075825 -617.441145854850 -0.000010008263 -617.441148811592 -0.000002956742 -617.441232627605 -0.000083816012 -617.441233087657 -0.000000460052 -617.441233027612 0.000000060045 -617.441233199192 -0.000000171580 -617.441233207379 -0.000000008187 -617.441233207613 -0.000000000234 -617.441233207653 -0.000000000040 -617.441233207662 -0.000000000008 -617.441233208 16 6.150961152641e+02 -3.433221330888e+03 1.202186769823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45434453e-01 2.04376831e-01 -7.45768904e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002226230 -0.000375394 0.069119606 0.016440891 0.006060926 -0.029206677 -0.004984577 -0.006454915 -0.019833333 -0.003071473 0.008098643 0.003745032 -0.010374187 -0.002112098 -0.012280621 -0.000088634 -0.002580105 -0.003026220 -0.005048696 0.000537231 -0.004567600 0.005917875 -0.000941626 -0.000578423 -0.007050957 0.002598160 -0.000164008 -0.001918851 0.001398997 0.003517994 -0.008904868 0.009093956 -0.000872618 -0.007174203 -0.007945839 0.001821336 -0.001260365 0.003530832 0.000816972 -0.002038727 -0.014009391 -0.000010858 0.014428214 0.004113429 -0.001007903 0.012365817 -0.009797936 0.001457736 0.002523075 0.000499738 -0.007423316 -0.000212922 -0.001435948 0.007258447 -0.002110077 -0.006036358 -0.004219736 -0.000620239 0.006881981 -0.002605365 0.000617337 -0.000422933 0.006762968 -0.002673625 -0.002619124 0.005766992 -0.003992938 0.005284835 -0.001618991 -0.007416229 0.000207410 -0.000678699 0.001854708 0.000604191 -0.007036635 0.005485350 0.004777430 0.001536812 0.001435918 0.004999342 -0.006385084 -0.005089100 -0.004773889 -0.000143023 0.001175064 0.006771563 0.000730161 0.002552642 -0.005922292 -0.000559266 0.007007546 -0.000030815 -0.000315681 0.069119606 0.009666481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.455133038154 -617.455144428894 -0.000011390740 -617.455144128438 0.000000300456 -617.455144513615 -0.000000385177 -617.455144522346 -0.000000008731 -617.455144524036 -0.000000001690 -617.455144524190 -0.000000000154 -617.455144524182 0.000000000008 -617.455144524 8 6.142433028593e+02 -3.412956298951e+03 1.192618508223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.755181 -9.953335 -9.945457 -9.912972 -9.911793 -9.904084 -9.903556 -9.902389 -9.902032 -9.900209 -9.899382 -9.898429 -9.893894 -9.891421 -9.887314 -0.942770 -0.782848 -0.745693 -0.717166 -0.687634 -0.675713 -0.646655 -0.625963 -0.567500 -0.563115 -0.546536 -0.527250 -0.498460 -0.476990 -0.463677 -0.429717 -0.417244 -0.409224 -0.402288 -0.393766 -0.377454 -0.373558 -0.362430 -0.353943 -0.343271 -0.340209 -0.333093 -0.327606 -0.310508 -0.302971 -0.296980 -0.291980 -0.282194 -0.273792 -0.263410 -0.248976 -0.219833 -0.212725 -0.197811 -0.045299 -0.033692 0.046584 0.054515 0.083156 0.092317 0.098446 0.104970 0.109168 0.119369 0.123293 0.128702 0.133802 0.135070 0.147407 0.154778 0.159228 0.171372 0.175344 0.178702 0.179431 0.186990 0.197549 0.204698 0.208408 0.215437 0.217036 0.232733 0.240043 0.251290 0.253797 0.257505 0.264588 0.277278 0.286611 0.298140 0.306623 0.311121 0.316921 0.324207 0.333315 0.334075 0.347445 0.351567 0.356961 0.366994 0.369175 0.378589 0.381634 0.389538 0.401501 0.407104 0.419834 0.426788 0.434835 0.441838 0.450799 0.454883 0.457333 0.471431 0.481303 0.508523 0.517875 0.518683 0.541065 0.548167 0.554840 0.578635 0.582628 0.601567 0.627505 0.632661 0.647490 0.672818 0.685247 0.728501 0.752069 0.754702 0.783551 0.833695 0.866941 0.874481 0.900521 0.928894 0.937956 0.951732 0.966583 0.971778 0.986433 0.995380 1.016484 1.021689 1.039542 1.070809 1.085347 1.094101 1.117554 1.156337 1.165220 1.180402 1.186563 1.187838 1.230300 1.244117 1.267918 1.289385 1.312837 1.383956 1.418224 1.454304 1.495302 1.516589 1.732828 22.317833 22.501641 22.555454 22.582186 22.587417 22.616072 22.640754 22.667290 22.681934 22.692458 22.700646 22.720241 22.756210 22.801002 41.548966 29.117659 15.955636 15.956769 15.954436 15.953060 15.955678 15.956948 15.954058 15.955403 15.954341 15.956642 15.957159 15.958247 15.957018 15.957209 2.245223 1.481956 1.422409 1.412589 1.585129 1.581330 1.526284 1.722240 1.450114 1.555450 1.446973 1.441929 1.521785 1.225455 1.094949 1.189174 1.184958 1.073954 1.257492 1.286644 1.113468 1.241033 1.260523 1.291776 1.256367 1.266088 1.267165 1.293290 1.365078 1.466904 1.193201 1.274462 1.461164 1.304369 1.459630 1.511756 1.376560 1.335762 2.176758 1.557570 1.413736 1.905602 1.968853 1.153487 1.295669 1.336380 1.137754 1.104399 1.270945 1.547906 1.211014 1.189617 1.141536 1.163848 1.265713 1.231926 1.254380 1.121698 1.395457 1.249051 1.476712 1.352980 1.339187 1.221485 1.415958 1.490770 1.325335 1.223259 1.320299 1.494094 1.350565 1.503497 1.472489 1.420323 1.489468 1.566660 1.491561 1.597511 1.682241 1.542566 1.739008 1.842343 1.555495 1.866958 1.580122 1.707408 1.938177 1.719090 1.719440 1.639101 2.025455 2.037120 2.247730 2.271384 2.118501 1.951002 2.147053 1.815185 2.038817 2.282276 1.985199 2.047852 2.322485 2.008730 1.916153 2.002965 1.702800 1.934468 2.104151 2.592406 2.551753 2.593258 2.082348 2.355878 2.192322 2.147675 2.287795 2.260769 2.175518 2.712558 2.522390 2.888324 2.980148 2.952844 2.868320 3.035333 3.043337 2.830119 3.028598 2.932860 2.975069 2.919536 2.890151 2.682581 2.719941 2.718384 2.655104 2.682581 2.734139 2.758528 2.663682 2.926010 2.994426 2.807980 2.805422 3.037135 2.846573 2.928205 2.928292 2.866122 2.951201 5.273467 57.414100 57.416920 57.416012 57.412940 57.403941 57.406831 57.407482 57.401704 57.391043 57.379462 57.383229 57.390842 57.395267 57.384118 105.843589 6.142433028593D+02 PT2038.800S 2017-07-23T18:16:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.258453 0.143302 -0.173268 -0.129165 -0.449962 -0.466633 0.256229 -0.513054 -0.439237 -0.568588 0.301744 -0.389209 -0.391086 -0.259537 -0.247397 0.214663 0.226965 0.230914 0.206622 0.211071 0.227686 0.239676 0.217061 0.211141 0.211920 0.229970 0.228262 0.225004 0.239889 0.230696 0.232771 0.00000 -9.90408 -9.90356 -9.90239 -9.90203 -9.90021 -9.89938 -9.89843 -9.89389 -9.89142 -9.88731 -0.94277 -0.78285 -0.74569 -0.71717 -0.68763 -0.67571 -0.64666 -0.62596 -0.56750 -0.56311 -0.54654 -0.52725 -0.49846 -0.47699 -0.46368 -0.42972 -0.41724 -0.40922 -0.40229 -0.39377 -0.37745 -0.37356 -0.36243 -0.35394 -0.34327 -0.34021 -0.33309 -0.32761 -0.31051 -0.30297 -0.29698 -0.29198 -0.28219 -0.27379 -0.26341 -0.24898 -0.21983 -0.21273 -0.19781 -0.04530 -0.03369 0.04658 0.05452 0.08316 0.09232 0.09845 0.10497 0.10917 0.11937 0.12329 0.12870 0.13380 0.13507 0.14741 0.15478 0.15923 0.17137 0.17534 0.17870 0.17943 0.18699 0.19755 0.20470 0.20841 0.21544 0.21704 0.23273 0.24004 0.25129 0.25380 0.25750 0.26459 0.27728 0.28661 0.29814 0.30662 0.31112 0.31692 0.32421 0.33332 0.33408 0.34744 0.35157 0.35696 0.36699 0.36918 0.37859 0.38163 0.38954 0.40150 0.40710 0.41983 0.42679 0.43483 0.44184 0.45080 0.45488 0.45733 0.47143 0.48130 0.50852 0.51788 0.51868 0.54106 0.54817 0.55484 0.57864 0.58263 0.60157 0.62751 0.63266 0.64749 0.67282 0.68525 0.72850 0.75207 0.75470 0.78355 0.83370 0.86694 0.87448 0.90052 0.92889 0.93796 0.95173 0.96658 0.97178 0.98643 0.99538 1.01648 1.02169 1.03954 1.07081 1.08535 1.09410 1.11755 1.15634 1.16522 1.18040 1.18656 1.18784 1.23030 1.24412 1.26792 1.28939 1.31284 1.38396 1.41822 1.45430 1.49530 1.51659 1.73283 22.31783 22.50164 22.55545 22.58219 22.58742 22.61607 22.64075 22.66729 22.68193 22.69246 22.70065 22.72024 22.75621 22.80100 41.54897 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 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0.51660 0.25187 0.51627 0.25725 0.51630 0.25641 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.303114 0.148512 -0.159494 -0.109504 -0.437904 -0.453699 0.270291 -0.489969 -0.437193 -0.570216 0.322609 -0.359666 -0.397406 -0.264934 -0.245924 0.203373 0.207676 0.228197 0.204463 0.199791 0.226974 0.235303 0.206939 0.211187 0.204639 0.230603 0.222036 0.221144 0.231521 0.226475 0.227288 0.00000 -1.12227507e-01 2.43156446e-01 -8.62648323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2853 0.6180 -2.1926 2.2959 -80.9727 -80.6516 -95.8653 0.8654 2.6047 1.7649 4.8572 5.1782 -10.0354 0.8654 2.6047 1.7649 34.9956 -15.8019 -2.6726 12.7714 -7.7000 -2.6449 0.2729 5.0881 -1.0879 -2.3076 -2678.4293 -1060.6884 -256.3080 3.1172 -30.7369 -2.7341 3.7171 -4.3668 10.8562 -622.5442 -558.9900 -235.7186 0.5315 0.1980 4.7218 0 -617.4551445 9.599E-9 1.61E-5 3.6112055,3.8499017,-7.4611073,0.6434101,1.9365436,1.3121229 C01 [X(C14H16O1)] -0.1122275 0.2431564 -0.8626483 @ -0.000000291 0.000011211 0.000025660 0.000040728 0.000025980 -0.000003970 -0.000055706 -0.000044158 -0.000074826 -0.000007908 -0.000019001 0.000015891 0.000052111 0.000008205 0.000028114 -0.000002691 0.000009579 0.000016454 -0.000025101 -0.000005264 0.000013203 -0.000013053 -0.000008336 0.000005334 -0.000005650 0.000003780 0.000003253 0.000015329 0.000005129 0.000000853 0.000026741 -0.000013662 -0.000014872 0.000002798 -0.000002360 -0.000010341 -0.000003106 0.000007345 0.000001992 -0.000002470 0.000009437 -0.000017670 -0.000008725 -0.000009932 -0.000000242 0.000005607 0.000015857 -0.000000507 -0.000007071 0.000012653 0.000009295 -0.000002711 0.000004886 -0.000006318 -0.000016248 0.000008179 -0.000001215 0.000003711 0.000002806 0.000010118 0.000001339 -0.000000212 -0.000006681 0.000007106 -0.000003001 0.000000782 0.000007379 0.000000016 0.000011756 0.000001493 0.000000462 0.000000307 -0.000001451 0.000008860 0.000009011 -0.000001852 -0.000005181 0.000006465 -0.000002710 -0.000005872 0.000012085 0.000001333 -0.000001174 -0.000009910 -0.000000971 -0.000009139 0.000000082 -0.000003519 -0.000000494 -0.000013452 -0.000004441 -0.000006600 -0.000010654 184.14919999999995 AuxInfo=1/0/N:15,14,9,13,6,12,5,10,8,11,4,7,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,12.3/rA:31OCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s2;s4;s5s6;s8;s7s10;s7;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000147727 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,9,13,6,12,5,10,8,11,4,7,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,12.3/rA:31OCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s2;s4;s5s6;s8;s7s10;s7;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30571.inp" -scrdir="/scratch/" chk=000147727-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000147727 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000097 0.000024 0.017730 0.006277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.210962e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.6393208070 182 424 182 54 54 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 31 31 31 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,9,13,6,12,5,10,8,11,4,7,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,12.3/rA:31OCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s2;s4;s5s6;s8;s7s10;s7;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544370 0.000000 1.514901 1.506535 0.000000 2.579122 1.532711 2.604995 0.000000 2.568534 2.662052 1.526613 3.051766 0.000000 2.904424 2.547301 2.884846 1.542814 2.566808 0.000000 2.553863 1.506910 2.645067 2.571289 4.018769 3.921094 0.000000 3.303912 2.500927 3.855731 1.544071 4.488071 2.590123 2.914726 0.000000 3.280707 2.987117 2.587450 2.534075 1.551012 1.544684 4.423099 3.938112 0.000000 4.069641 2.981879 4.483380 2.521920 5.406322 3.920655 2.581511 1.542212 5.045683 0.000000 3.631566 2.539385 3.931370 2.907673 5.165039 4.419631 1.427129 2.557188 5.235657 1.526893 0.000000 3.150906 2.549977 3.062311 3.882647 4.548500 5.093283 1.420097 4.320312 5.318439 3.869220 2.452186 0.000000 4.805413 3.833552 5.096394 4.318309 6.426805 5.836381 2.452278 3.850616 6.603039 2.538911 1.417464 2.803382 0.000000 4.461203 3.848739 4.469603 5.028153 5.947296 6.360763 2.466604 5.191253 6.669429 4.370970 2.844687 1.408146 2.438477 0.000000 5.155479 4.354781 5.326134 5.205907 6.766669 6.676942 2.848167 5.003823 7.226502 3.849515 2.466219 2.440395 1.409231 1.414895 0.000000 2.182889 2.247462 1.098939 3.564984 2.221728 3.975188 2.859897 4.737930 3.520918 5.121320 4.272200 2.733809 5.218922 4.071475 5.153716 0.000000 3.471195 2.134995 3.079808 1.114284 3.400364 2.158773 2.853308 2.162526 2.735538 2.657982 3.049501 4.094859 4.350176 5.138637 5.243602 3.900654 0.000000 2.691357 3.330228 2.128532 3.764792 1.107899 3.037387 4.695530 5.043336 2.194573 6.094815 5.866820 5.145111 7.124807 6.547559 7.426653 2.692234 4.313810 0.000000 3.480330 3.402769 2.156257 3.868490 1.107432 3.487191 4.570669 5.374299 2.189744 6.139583 5.774837 4.886391 6.944836 6.231507 7.150126 2.400198 3.959845 1.776168 0.000000 3.964759 3.495992 3.963659 2.173497 3.523600 1.107338 4.733799 2.816113 2.187179 4.170286 4.979174 5.999396 6.371868 7.194045 7.355436 5.041916 2.489795 3.974901 4.333990 0.000000 2.593162 2.820986 3.044767 2.176409 2.807135 1.106566 4.197682 2.838432 2.188809 4.288252 4.741825 5.300681 6.138105 6.578477 6.938907 4.122350 3.079215 2.884658 3.869402 1.788730 0.000000 2.976350 2.701328 3.937596 2.173709 4.650760 2.902738 3.130958 1.107454 4.299227 2.190887 2.910797 4.412786 4.115513 5.285680 5.167088 4.798812 3.076278 4.985953 5.643776 3.268103 2.712247 0.000000 4.219586 3.469484 4.707761 2.188114 5.074410 2.771208 3.981109 1.106751 4.211752 2.184927 3.502781 5.397048 4.699149 6.237051 5.947438 5.663851 2.567887 5.608732 5.955439 2.544529 3.074981 1.785473 0.000000 4.073307 4.025698 3.493489 3.500606 2.184465 2.194451 5.493554 4.769435 1.106235 6.000451 6.291205 6.367095 7.674537 7.736028 8.314326 4.370620 3.727445 2.395056 2.655745 2.503874 2.563608 5.044676 4.881179 0.000000 4.000248 3.307220 3.055025 2.743284 2.186550 2.167888 4.552629 4.185892 1.108919 5.072318 5.270114 5.436713 6.574950 6.709761 7.205474 3.848630 2.473832 3.070066 2.387666 2.515830 3.091523 4.786662 4.394066 1.776676 0.000000 4.798307 3.922521 5.425190 3.490105 6.385267 4.765645 3.398405 2.193525 6.014917 1.106630 2.162090 4.553768 2.695080 4.830772 4.069425 6.042530 3.719578 6.988671 7.173076 4.922560 4.981717 2.492188 2.579150 6.917112 6.106530 0.000000 4.832749 3.534164 4.959291 2.847442 5.730788 4.201390 3.177097 2.171276 5.198348 1.111096 2.158803 4.410154 2.948374 4.846699 4.250291 5.588050 2.537341 6.546224 6.341849 4.271136 4.796941 3.090129 2.441670 6.145328 4.994351 1.772421 0.000000 3.012314 2.764659 2.692191 4.251225 4.129129 5.214671 2.181580 4.951400 5.173937 4.757861 3.446457 1.094634 3.897757 2.160122 3.425722 2.021671 4.513121 4.622537 4.337167 6.217315 5.360205 4.976121 6.022200 6.153085 5.360028 5.504508 5.295425 0.000000 5.697555 4.707792 6.060755 4.930315 7.324096 6.441102 3.442320 4.190559 7.339517 2.714607 2.170876 3.900756 1.097467 3.433366 2.173198 6.264893 4.905702 8.031835 7.877984 6.830268 6.755382 4.488415 4.853637 8.387423 7.272649 2.495786 2.962148 4.995033 0.000000 5.169960 4.723678 5.097173 6.004227 6.555322 7.265157 3.455670 6.252774 7.437832 5.466429 3.940182 2.174781 3.434596 1.095548 2.182911 4.494127 6.108004 7.095865 6.723745 8.149217 7.451249 6.300611 7.310860 8.479534 7.480392 5.902379 5.923156 2.484658 4.342842 0.000000 6.215108 5.450474 6.397487 6.267930 7.843926 7.753802 3.943894 5.974192 8.312904 4.716173 3.455901 3.436403 2.177468 2.183940 1.095742 6.163083 6.264173 8.499185 8.191542 8.401513 8.012519 6.123085 6.867163 9.403723 8.260312 4.771353 5.040873 4.332491 2.504604 2.520972 0.000000 C14H16O 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,9,13,6,12,5,10,8,11,4,7,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,12.3/rA:31OCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s2;s4;s5s6;s8;s7s10;s7;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2043584 0.4719851 0.3672920 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= 7503 NPrTT= 38038 LenC2= 7101 LenP2D= 24323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.57D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -617.209347289330 -617.283567243733 -0.074219954403 -617.426947852367 -0.143380608633 -617.164070373449 0.262877478917 -617.423152513221 -0.259082139772 -617.455021450586 -0.031868937366 -617.455083177390 -0.000061726804 -617.455104406173 -0.000021228783 -617.455105982163 -0.000001575990 -617.455164460944 -0.000058478781 -617.455164840997 -0.000000380053 -617.455164711190 0.000000129807 -617.455164924028 -0.000000212839 -617.455164926843 -0.000000002814 -617.455164927322 -0.000000000479 -617.455164927420 -0.000000000098 -617.455164927427 -0.000000000007 -617.455164927 17 6.142431910362e+02 -3.412956099778e+03 1.192618423008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742790. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.20D-15 1.04D-09 XBig12= 2.74D+02 7.89D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 5.92D+01 1.53D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 2.28D-01 4.90D-02. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 4.09D-05 5.06D-04. 50 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 7.99D-09 7.99D-06. 3 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 1.15D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 7.53D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 427 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.615 1.695 152.561 -2.714 -0.037 91.120 302.658 10.111 285.920 -14.673 -5.839 173.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1901.900S 2017-07-23T18:24:11.000+02:00 -18.75519 -9.95334 -9.94546 -9.91297 -9.91179 -9.90409 -9.90356 -9.90239 -9.90203 -9.90021 -9.89938 -9.89843 -9.89389 -9.89142 -9.88732 -0.94277 -0.78285 -0.74569 -0.71717 -0.68763 -0.67571 -0.64666 -0.62596 -0.56750 -0.56312 -0.54654 -0.52725 -0.49846 -0.47699 -0.46368 -0.42972 -0.41724 -0.40922 -0.40229 -0.39377 -0.37745 -0.37356 -0.36243 -0.35394 -0.34327 -0.34021 -0.33309 -0.32761 -0.31051 -0.30297 -0.29698 -0.29198 -0.28219 -0.27379 -0.26341 -0.24898 -0.21983 -0.21273 -0.19782 -0.04530 -0.03369 0.04658 0.05451 0.08315 0.09231 0.09844 0.10497 0.10917 0.11937 0.12329 0.12870 0.13380 0.13507 0.14741 0.15478 0.15923 0.17137 0.17534 0.17870 0.17943 0.18699 0.19755 0.20470 0.20841 0.21544 0.21704 0.23273 0.24004 0.25129 0.25380 0.25750 0.26459 0.27727 0.28660 0.29813 0.30662 0.31112 0.31692 0.32420 0.33331 0.33407 0.34744 0.35156 0.35696 0.36699 0.36917 0.37858 0.38163 0.38954 0.40149 0.40710 0.41982 0.42678 0.43483 0.44183 0.45080 0.45488 0.45734 0.47142 0.48130 0.50852 0.51788 0.51867 0.54106 0.54816 0.55484 0.57863 0.58262 0.60156 0.62750 0.63266 0.64748 0.67282 0.68524 0.72850 0.75205 0.75470 0.78355 0.83369 0.86694 0.87448 0.90051 0.92889 0.93795 0.95173 0.96658 0.97178 0.98643 0.99537 1.01648 1.02168 1.03954 1.07081 1.08535 1.09410 1.11755 1.15634 1.16522 1.18040 1.18656 1.18784 1.23030 1.24411 1.26792 1.28939 1.31283 1.38395 1.41822 1.45430 1.49530 1.51659 1.73284 22.31783 22.50164 22.55545 22.58218 22.58742 22.61607 22.64075 22.66729 22.68193 22.69246 22.70065 22.72024 22.75621 22.80100 41.54896 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.303085 0.148393 -0.159471 -0.109475 -0.437909 -0.453714 0.270357 -0.489928 -0.437186 -0.570219 0.322551 -0.359683 -0.397405 -0.264932 -0.245926 0.203379 0.207679 0.228203 0.204466 0.199789 0.226984 0.235298 0.206934 0.211187 0.204641 0.230607 0.222040 0.221145 0.231518 0.226474 0.227289 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 -0.303085 0.148393 0.043908 0.098204 -0.005240 -0.026941 0.270357 -0.047696 -0.021359 -0.117572 0.322551 -0.138538 -0.165888 -0.038459 -0.018636 0.00000 -1.18810099e-01 2.58853594e-01 -8.57179809e-01 1.86614875e+02 1.69531823e+00 1.52561348e+02 -2.71420261e+00 -3.73207786e-02 9.11201831e+01 -10.0851 -0.0007 -0.0006 0.0003 5.5805 11.9202 39.5399 86.1335 155.9337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3746 86.1158 155.9295 188.9271 207.1902 218.1756 276.9662 307.4626 351.2802 360.1418 384.3309 429.7561 463.0865 471.0880 490.0172 545.5853 565.9696 588.5384 631.5119 646.5484 710.4926 728.3901 760.4001 781.9756 810.2377 822.9467 857.7557 866.7906 873.1416 891.5629 941.3454 951.8516 968.6890 986.6712 987.9986 1016.6217 1041.6792 1051.6248 1075.3121 1090.0066 1095.8217 1121.8312 1140.1535 1158.0564 1177.2656 1179.3728 1191.7240 1203.5029 1227.8514 1241.7779 1259.8053 1283.0652 1287.9739 1296.4591 1330.0641 1335.0741 1341.0103 1349.3058 1354.2263 1361.7914 1379.1522 1406.2613 1443.0445 1453.6306 1454.2838 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