Gaussian 09 GINC-KIMIK2121 CBGUSER 000030755 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:13,8,12,4,2,6,11,10,9,1,7,5,3/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:31CCC3CC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s1;s5;s7;s9s10;s7;s9;s1;s2;s2;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17811.inp" -scrdir="/scratch/" chk=000030755.chk nprocshared=8 mem=21GB #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 000030755 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 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 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 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 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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 2 3 8 14 4 15 16 5 7 6 17 18 6 9 19 20 10 12 21 22 23 11 13 11 24 25 26 27 28 29 30 31 1.5376 1.5177 1.5341 1.0959 1.5239 1.0984 1.0963 1.4083 1.4055 1.5258 1.096 1.0964 1.5082 1.4043 1.0975 1.0957 1.3944 1.4967 1.0913 1.0958 1.0956 1.3942 1.4963 1.3909 1.0869 1.0868 1.0971 1.0921 1.0934 1.0948 1.0949 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 1 1 4 4 15 1 1 5 2 2 2 6 6 17 3 3 6 4 4 4 5 5 19 3 3 10 1 1 1 21 21 22 5 5 11 7 7 11 9 9 10 7 7 7 26 26 27 9 9 9 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 8 14 8 14 14 4 15 16 15 16 16 5 7 7 6 17 18 17 18 18 6 9 9 5 19 20 19 20 20 10 12 12 21 22 23 22 23 23 11 13 13 11 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 112.2043 111.1882 104.7032 110.4758 109.7493 108.295 111.6143 109.313 110.5076 108.7629 110.0089 106.4823 121.6865 119.1984 119.1066 110.4927 110.0406 110.0954 109.4763 109.9905 106.6696 121.9233 119.4281 118.5717 113.6782 108.8403 107.4118 108.0901 110.8184 107.8411 120.8626 122.0334 117.09 112.9551 110.4757 111.6818 106.6228 107.0907 107.7305 120.7571 121.5663 117.6736 119.927 121.0451 119.0277 119.9153 121.0971 118.9867 110.5712 113.2991 110.6661 105.0343 106.8879 110.0556 110.427 110.8653 111.8702 109.5746 107.2575 106.7065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 8 14 14 14 2 2 8 8 14 14 2 2 2 3 3 3 14 14 14 1 1 1 15 15 15 16 16 16 1 1 7 7 1 1 5 5 2 2 2 17 17 17 18 18 18 3 3 3 9 9 9 3 3 6 6 3 3 12 12 3 3 3 10 10 10 5 5 13 13 5 5 5 11 11 11 7 7 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 11 11 11 11 4 15 16 4 15 16 4 15 16 5 7 5 7 5 7 21 22 23 21 22 23 21 22 23 6 17 18 6 17 18 6 17 18 6 9 6 9 10 12 10 12 5 19 20 5 19 20 5 19 20 4 19 20 4 19 20 11 13 11 13 11 24 11 24 26 27 28 26 27 28 10 25 10 25 29 30 31 29 30 31 9 25 9 25 46.9673 -73.3951 169.729 -77.3274 162.3102 45.4343 165.9427 45.5804 -71.2956 -18.4292 162.6387 106.2601 -72.6721 -134.394 46.6738 -169.4621 -50.1361 69.7505 65.2708 -175.4032 -55.5166 -54.9511 64.3748 -175.7385 -61.5225 177.4657 60.1696 59.1618 -61.85 -179.1462 175.4313 54.4195 -62.8767 3.8105 -179.4258 -177.2564 -0.4927 179.0261 -2.376 0.0661 178.664 45.4914 -75.0312 168.4638 166.8381 46.3155 -70.1895 -76.2626 163.2148 46.7098 -17.4933 103.4507 -138.578 165.7162 -73.3398 44.6316 0.7214 -178.6382 177.5938 -1.7658 0.145 179.9524 -178.5199 1.2875 -155.5505 -37.9511 86.2082 23.0976 140.697 -95.1437 -0.5131 179.8503 178.8709 -0.7658 -67.5543 54.0848 173.0647 113.0671 -125.2938 -6.314 0.0765 179.7208 -179.7348 -0.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6555 NPrTT= 32712 LenC2= 6320 LenP2D= 21797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.74D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00205 0.00271 0.00621 0.00760 0.01109 0.01357 0.01506 0.01577 0.01950 0.02159 0.02163 0.02190 0.02306 0.02820 0.03205 0.04193 0.04598 0.04870 0.05009 0.05427 0.05463 0.05560 0.05838 0.06053 0.06932 0.07112 0.07158 0.07178 0.07447 0.08041 0.08063 0.09774 0.09981 0.12195 0.15492 0.15620 0.15903 0.15965 0.15973 0.15999 0.16005 0.16008 0.16031 0.16102 0.16261 0.16617 0.17482 0.20404 0.22514 0.23817 0.24624 0.24847 0.25067 0.27529 0.27830 0.29034 0.29101 0.29887 0.31123 0.32569 0.32920 0.33338 0.33845 0.33891 0.34028 0.34098 0.34111 0.34125 0.34131 0.34165 0.34181 0.34205 0.34224 0.34296 0.34357 0.34493 0.34947 0.35169 0.35191 0.35864 0.40309 0.43411 0.45217 0.46635 0.48269 0.48864 RFO step: Lambda=-4.53953490D-08. 1 2 3 0.00178111 0.00000305 0.00000000 0.00000293 0.00000022 0.00000022 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 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 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 2.92793 2.90158 2.94409 2.09493 2.91209 2.09572 2.09297 2.69612 2.70527 2.91554 2.09118 2.09142 2.89136 2.70207 2.10142 2.09336 2.67089 2.87717 2.08612 2.09119 2.08675 2.66819 2.87285 2.66528 2.07272 2.07254 2.08524 2.09261 2.08928 2.09330 2.09229 2.08512 1.95085 1.93585 1.88025 1.93976 1.88770 1.86571 1.93544 1.91071 1.91117 1.90475 1.92992 1.87064 2.10655 2.08486 2.09174 1.92820 1.93093 1.91226 1.91273 1.92000 1.85855 2.12499 2.09845 2.05860 2.00915 1.89982 1.91319 1.88182 1.91542 1.83618 2.07801 2.13197 2.07283 1.95019 1.92803 1.94083 1.88476 1.86928 1.88816 2.07918 2.11622 2.08774 2.11186 2.08166 2.08962 2.10667 2.08477 2.09166 1.92787 1.94977 1.96705 1.87525 1.87630 1.86321 1.95402 1.95265 1.93368 1.86056 1.87852 1.88044 0.91989 -1.18275 3.05432 -1.25551 2.92503 0.87893 2.99138 0.88873 -1.15738 -0.43056 2.71958 1.74266 -1.39039 -2.49761 0.65253 -3.11808 -1.01942 1.07736 0.98344 3.08210 -1.10431 -1.07286 1.02580 3.12258 -1.06954 3.09239 1.04849 1.03665 -1.08461 -3.12851 3.09017 0.96891 -1.07499 0.08612 -3.10812 -3.06405 0.02489 3.10324 -0.06819 -0.02988 3.08187 0.70782 -1.40656 2.87687 2.83980 0.72543 -1.27433 -1.40562 2.76320 0.76343 -0.22727 1.89687 -2.39515 2.96581 -1.19323 0.79793 -0.00063 -3.13265 3.09028 -0.04174 0.01094 -3.14020 -3.10184 0.03022 -3.12254 -1.03627 1.06154 -0.01070 2.07557 -2.10981 -0.01862 3.13716 3.11357 -0.01384 -1.09132 0.99600 3.09469 2.05989 -2.13597 -0.03729 0.01354 3.14089 -3.11847 0.00888 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00001 -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 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00002 0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00011 0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00019 0.00019 0.00010 -0.00003 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0.00069 0.00063 -0.00346 -0.00368 -0.00376 -0.00393 -0.00416 -0.00424 -0.00023 -0.00012 0.00001 0.00012 -0.00216 -0.00214 -0.00203 -0.00241 -0.00238 -0.00227 0.00014 0.00003 0.00020 0.00009 0.00005 -0.00009 0.00003 0.00003 0.00009 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00006 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00002 0.00002 0.00006 0.00002 0.00004 -0.00006 0.00002 -0.00009 0.00019 -0.00001 -0.00001 -0.00006 -0.00007 -0.00005 0.00015 -0.00017 0.00002 0.00016 -0.00006 0.00004 -0.00002 -0.00008 -0.00005 0.00000 -0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00019 0.00019 -0.00002 -0.00001 -0.00001 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00013 0.00003 -0.00010 -0.00002 0.00004 -0.00008 -0.00007 0.00008 0.00000 0.00002 -0.00002 0.00000 -0.00060 -0.00064 -0.00057 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0.00007 0.00083 0.00063 -0.00372 -0.00387 -0.00410 -0.00429 -0.00444 -0.00467 -0.00022 -0.00003 0.00005 0.00023 -0.00350 -0.00344 -0.00329 -0.00376 -0.00371 -0.00356 0.00014 -0.00005 0.00034 0.00015 2.92795 2.90147 2.94415 2.09494 2.91222 2.09574 2.09298 2.69608 2.70528 2.91548 2.09120 2.09143 2.89138 2.70205 2.10142 2.09334 2.67087 2.87707 2.08609 2.09119 2.08675 2.66821 2.87284 2.66533 2.07271 2.07255 2.08523 2.09275 2.08929 2.09337 2.09224 2.08515 1.95087 1.93568 1.88048 1.93980 1.88770 1.86561 1.93551 1.91073 1.91125 1.90469 1.92986 1.87059 2.10669 2.08466 2.09180 1.92829 1.93084 1.91233 1.91276 1.91995 1.85850 2.12491 2.09842 2.05869 2.00908 1.89973 1.91329 1.88172 1.91552 1.83625 2.07799 2.13165 2.07316 1.95029 1.92794 1.94077 1.88484 1.86927 1.88815 2.07917 2.11622 2.08776 2.11182 2.08170 2.08963 2.10670 2.08476 2.09164 1.92792 1.94947 1.96742 1.87526 1.87638 1.86299 1.95386 1.95285 1.93368 1.86058 1.87844 1.88045 0.91953 -1.18310 3.05399 -1.25581 2.92475 0.87866 2.99116 0.88854 -1.15756 -0.43082 2.71933 1.74221 -1.39082 -2.49816 0.65198 -3.12046 -1.02168 1.07497 0.98114 3.07991 -1.10662 -1.07511 1.02366 3.12031 -1.06929 3.09260 1.04877 1.03692 -1.08438 -3.12820 3.09030 0.96901 -1.07482 0.08703 -3.10758 -3.06316 0.02543 3.10263 -0.06937 -0.03048 3.08070 0.70818 -1.40595 2.87739 2.84013 0.72600 -1.27384 -1.40537 2.76369 0.76385 -0.22821 1.89569 -2.39625 2.96523 -1.19405 0.79719 -0.00076 -3.13305 3.08981 -0.04248 0.01121 -3.14012 -3.10101 0.03085 -3.12627 -1.04014 1.05743 -0.01500 2.07113 -2.11448 -0.01883 3.13714 3.11361 -0.01360 -1.09482 0.99256 3.09140 2.05612 -2.13968 -0.04085 0.01368 3.14084 -3.11813 0.00903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.008120 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.284553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 2 3 8 14 4 15 16 5 7 6 17 18 6 9 19 20 10 12 21 22 23 11 13 11 24 25 26 27 28 29 30 31 1.5494 1.5355 1.5579 1.1086 1.541 1.109 1.1076 1.4267 1.4316 1.5428 1.1066 1.1067 1.53 1.4299 1.112 1.1078 1.4134 1.5225 1.1039 1.1066 1.1043 1.4119 1.5202 1.4104 1.0968 1.0967 1.1035 1.1074 1.1056 1.1077 1.1072 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 1 1 1 4 4 15 1 1 5 2 2 2 6 6 17 3 3 6 4 4 4 5 5 19 3 3 10 1 1 1 21 21 22 5 5 11 7 7 11 9 9 10 7 7 7 26 26 27 9 9 9 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 8 14 8 14 14 4 15 16 15 16 16 5 7 7 6 17 18 17 18 18 6 9 9 5 19 20 19 20 20 10 12 12 21 22 23 22 23 23 11 13 13 11 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.7757 110.9159 107.7302 111.1403 108.1574 106.8975 110.8924 109.4759 109.5018 109.134 110.5761 107.18 120.6966 119.4535 119.8482 110.4775 110.6339 109.5647 109.5914 110.0079 106.4869 121.7528 120.2322 117.949 115.1159 108.8518 109.6179 107.8201 109.7455 105.2056 119.0611 122.1527 118.7647 111.7379 110.4678 111.2016 107.9887 107.1019 108.1835 119.1281 121.2508 119.6188 121.0008 119.2706 119.7264 120.7035 119.4484 119.8431 110.4586 111.7137 112.7036 107.4438 107.5043 106.754 111.9569 111.8785 110.7915 106.602 107.6315 107.741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 8 8 8 14 14 14 2 2 8 8 14 14 2 2 2 3 3 3 14 14 14 1 1 1 15 15 15 16 16 16 1 1 7 7 1 1 5 5 2 2 2 17 17 17 18 18 18 3 3 3 9 9 9 3 3 6 6 3 3 12 12 3 3 3 10 10 10 5 5 13 13 5 5 5 11 11 11 7 7 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 11 11 11 4 15 16 4 15 16 4 15 16 5 7 5 7 5 7 21 22 23 21 22 23 21 22 23 6 17 18 6 17 18 6 17 18 6 9 6 9 10 12 10 12 5 19 20 5 19 20 5 19 20 4 19 20 4 19 20 11 13 11 13 11 24 11 24 26 27 28 26 27 28 10 25 10 25 29 30 31 29 30 31 9 25 9 52.706 -67.7668 174.9999 -71.9353 167.5919 50.3587 171.3933 50.9205 -66.3127 -24.6692 155.8204 99.8469 -79.6636 -143.1024 37.3872 -178.6529 -58.4082 61.728 56.3468 176.5915 -63.2723 -61.4704 58.7743 178.9104 -61.2799 177.181 60.074 59.3956 -62.1435 -179.2505 177.0537 55.5146 -61.5924 4.9343 -178.0824 -175.5572 1.4261 177.8028 -3.907 -1.7119 176.5784 40.5549 -80.5897 164.8324 162.7086 41.564 -73.0139 -80.536 158.3194 43.7415 -13.0218 108.6824 -137.2323 169.9287 -68.367 45.7182 -0.0362 -179.4879 177.06 -2.3917 0.6267 -179.9199 -177.7221 1.7313 -178.9085 -59.3738 60.8217 -0.6133 118.9213 -120.8832 -1.0666 179.7463 178.3942 -0.7929 -62.5282 57.0668 177.3125 118.0227 -122.3822 -2.1365 0.7757 179.9596 -178.6753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:13,8,12,4,2,6,11,10,9,1,7,5,3/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:31CCC3CC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s1;s5;s7;s9s10;s7;s9;s1;s2;s2;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537587 0.000000 1.517741 2.536047 0.000000 2.532307 1.523880 2.899448 0.000000 2.555806 2.878011 1.408263 2.539830 0.000000 3.004213 2.505621 2.550271 1.525766 1.508157 0.000000 2.521978 3.823520 1.405527 4.299902 2.425772 3.825681 0.000000 1.534073 2.534290 2.507163 3.194431 3.503258 3.920445 3.166742 0.000000 3.834914 4.271816 2.428676 3.822497 1.404269 2.504451 2.781948 4.677055 0.000000 3.813946 4.955032 2.435317 5.155837 2.806077 4.312705 1.394438 4.429370 2.410995 0.000000 4.326606 5.134961 2.809383 4.964241 2.432764 3.797132 2.411322 5.053769 1.394226 1.390941 0.000000 2.940819 4.426098 2.539118 5.248341 3.816419 5.088449 1.496675 3.250522 4.277165 2.466842 3.756690 0.000000 5.087758 5.197342 3.814194 4.402145 2.531983 2.909563 4.277402 5.918602 1.496334 3.761458 2.474008 5.771392 0.000000 1.095895 2.102504 2.151415 3.419757 3.336831 3.867177 2.730675 2.147055 4.504031 4.080157 4.802492 2.697538 5.816482 0.000000 2.165165 1.098448 2.887819 2.146073 3.117947 2.723053 4.081908 3.460428 4.397902 5.125220 5.254556 4.696918 5.247500 2.325556 0.000000 2.178810 1.096327 3.477751 2.160425 3.932659 3.458232 4.673008 2.677728 5.335066 5.897211 6.171759 5.034896 6.241508 2.513784 1.758370 0.000000 3.482095 2.160614 3.940243 1.096042 3.462561 2.155091 5.345685 4.125811 4.643513 6.168475 5.877359 6.279275 4.973364 4.240098 2.491302 2.461893 0.000000 2.779413 2.161559 3.183352 1.096376 2.928255 2.161887 4.489323 2.882989 4.133148 5.345626 5.199834 5.372249 4.727002 3.793119 3.059983 2.516553 1.758623 0.000000 3.566599 2.859450 3.134336 2.148036 2.122978 1.097523 4.331234 4.724912 2.867891 4.738377 4.145726 5.579162 3.035304 4.216479 2.641402 3.804245 2.388907 3.045450 0.000000 3.906752 3.428381 3.360826 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5.373867 1.782267 0.000000 2.972053 4.505839 2.941760 5.392883 4.296547 5.450871 2.199964 2.930232 4.945770 3.284239 4.523508 1.105600 6.451071 2.644794 4.921369 4.933250 6.434665 5.376507 6.122477 6.162009 2.145443 3.543357 3.737211 3.488044 5.413186 1.781534 1.776076 0.000000 5.384791 5.406439 4.266859 4.369896 2.924603 2.962355 4.917517 5.929243 2.190331 4.498939 3.267395 6.427393 1.107725 6.294980 5.600895 6.392611 4.869107 4.536400 3.232923 2.296531 6.283076 6.888800 5.365389 5.392056 3.479183 6.928623 6.978867 6.820993 0.000000 5.354812 5.172778 4.236903 4.372453 2.887549 2.853105 4.897782 6.316051 2.188949 4.502953 3.291427 6.388005 1.107194 6.085922 5.005832 6.221082 4.722984 4.942543 2.499216 2.682126 6.764443 7.215458 5.998978 5.400236 3.526783 6.894730 6.699796 6.999909 1.775891 0.000000 6.031252 6.260720 4.648750 5.550245 3.481338 4.027558 4.868616 6.793961 2.172445 4.025693 2.617422 6.350508 1.103398 6.734604 6.233393 7.339495 6.117070 5.899632 4.025656 3.745537 6.978277 7.821711 6.453234 4.696990 2.341489 6.615225 6.889446 6.970965 1.784649 1.785467 0.000000 0.9809047 0.8221261 0.4865810 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= 164 164 164 164 164 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 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= 6555 NPrTT= 32712 LenC2= 6304 LenP2D= 21681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.06D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -505.161993540071 -505.271925458644 -0.109931918574 -505.476869527115 -0.204944068470 -505.474744447979 0.002125079136 -505.479836967141 -0.005092519162 -505.480083637380 -0.000246670239 -505.480095046539 -0.000011409159 -505.480177998575 -0.000082952036 -505.480178430907 -0.000000432332 -505.480178544630 -0.000000113723 -505.480178663453 -0.000000118823 -505.480178667235 -0.000000003782 -505.480178667716 -0.000000000481 -505.480178667777 -0.000000000061 -505.480178667776 0.000000000002 -505.480178668 15 5.034829338466e+02 -2.795129088659e+03 9.749362471110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 2818572288 MDV= 2722398094 LenX= 2722398094 LenY= 2722370097 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17994640e-01 1.33564154e-01 -3.33647526e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 0.003937115 0.006295073 -0.001476730 -0.000349109 0.002321935 -0.000062758 0.006063856 0.001137855 -0.001329405 0.002844139 0.001862697 -0.001357841 0.003330359 0.003030754 -0.000435960 0.005466806 -0.000172902 0.004307257 0.001639962 -0.013271033 -0.004692314 0.005785750 -0.000320459 0.004353127 -0.013843944 0.005231117 0.000618791 -0.007166420 -0.001806995 0.001285921 -0.005922574 -0.005271846 0.001392907 -0.003018286 -0.010509580 -0.004487261 -0.003743470 0.004783277 -0.001035631 -0.000303987 -0.009161881 -0.003613479 -0.001884685 0.001318358 -0.006920424 0.006987563 -0.002589720 0.000900746 0.003229436 0.006404632 -0.000933768 0.001352339 -0.001535714 0.006810063 -0.002401057 0.006082752 -0.006152701 -0.006830751 0.005288612 0.001614412 -0.003612281 -0.006737116 0.000866904 0.007458449 0.000683192 -0.000449460 -0.001936064 0.004212248 0.004052981 -0.000784681 -0.007043116 -0.000828253 -0.006268593 0.003112241 0.000430257 -0.005024178 -0.003400860 0.000316136 0.009348729 0.000655462 -0.000936576 0.006478534 -0.004904773 0.005108181 0.001460368 0.008439023 0.004617275 0.002300292 0.008333240 -0.002420255 -0.004593617 -0.002466471 0.000457857 0.013843944 0.004749338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.489009128345 -505.489023660351 -0.000014532005 -505.489023653650 0.000000006701 -505.489023675031 -0.000000021380 -505.489023677184 -0.000000002154 -505.489023677486 -0.000000000301 -505.489023677515 -0.000000000029 -505.489023677502 0.000000000013 -505.489023678 8 5.026656404940e+02 -2.772782374736e+03 9.642366669635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 2818572288 MDV= 2722398094 LenX= 2722398094 LenY= 2722370097 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= 13861 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 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 -9.898746 -9.898663 -9.898012 -9.897527 -9.895696 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0.567372 0.593699 0.609771 0.631942 0.650605 0.655838 0.703758 0.724789 0.806816 0.830103 0.838861 0.864072 0.887348 0.910424 0.944206 0.950115 0.977167 0.989623 1.017553 1.021499 1.041043 1.050072 1.087672 1.097039 1.110205 1.118401 1.123772 1.146328 1.169139 1.176269 1.201227 1.219338 1.225424 1.244470 1.257405 1.267808 1.300303 1.345407 1.391542 1.425252 1.470065 1.504175 22.334837 22.553455 22.591808 22.610014 22.621472 22.651276 22.654918 22.670564 22.697702 22.705910 22.741398 22.752411 22.849483 15.955169 15.958238 15.955283 15.954030 15.953976 15.956829 15.954326 15.957807 15.954680 15.957642 15.955888 15.955760 15.956796 1.420132 1.383772 1.436523 1.441507 1.563183 1.374324 1.411540 1.521813 1.367500 1.403034 1.372021 1.375749 1.105082 1.105845 1.005042 1.084655 1.003272 1.070400 1.002708 1.042690 1.172060 1.124979 1.246658 1.141827 1.230014 1.208825 1.175804 1.236399 1.354460 1.061511 1.174532 1.414853 1.458653 1.205366 1.209663 1.422695 1.424343 1.111544 1.061853 1.061263 1.377711 1.170306 1.140559 1.123747 0.965740 1.127167 0.998508 1.058982 1.106371 1.074172 1.140854 1.071938 1.087780 1.065950 1.234976 1.351653 1.074311 1.218052 1.233254 0.968680 1.336611 1.322574 1.342287 1.158465 1.225399 1.356872 1.361236 1.457390 1.439898 1.367660 1.385227 1.405391 1.499701 2.041011 1.537302 1.480577 1.758606 1.524961 1.446615 2.129941 1.903674 2.423234 2.217088 2.030227 1.850271 1.962332 1.910232 1.581833 1.589122 2.354730 2.093799 2.228423 2.381878 1.763637 1.902456 2.314390 1.879574 2.076058 1.902366 2.317562 1.964168 2.276457 2.585232 2.583246 2.248661 2.482396 2.103787 2.054417 2.407357 2.601746 2.992196 3.030407 2.916573 3.097415 3.027158 3.027706 2.971980 2.991745 2.719803 2.750271 2.679774 2.680866 2.698673 2.703910 2.728569 2.578709 2.680532 2.665636 2.758962 2.733727 2.689448 3.025836 3.173745 2.665457 2.703112 2.722972 2.734780 2.800131 3.003966 2.915253 57.413866 57.415074 57.411847 57.408187 57.406023 57.395047 57.397831 57.394759 57.389724 57.380182 57.399600 57.396256 57.390360 5.026656404940D+02 PT1656.300S Mon May 1 15:21:25 2017 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 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 -0.166711 -0.456608 0.157320 -0.457372 0.125914 -0.524048 0.312286 -0.768043 0.360877 -0.448122 -0.489556 -0.845261 -0.841032 0.216299 0.209496 0.205863 0.209837 0.215584 0.228749 0.222752 0.239155 0.217666 0.228305 0.235982 0.236534 0.230563 0.222810 0.233603 0.227689 0.225693 0.233776 0.00000 -9.89051 -9.88665 -9.88660 -9.88619 -9.88526 -9.88441 -9.88399 -9.87825 -0.77716 -0.73104 -0.71199 -0.66944 -0.65616 -0.64034 -0.60511 -0.57790 -0.54661 -0.53873 -0.49424 -0.46901 -0.43138 -0.41414 -0.40990 -0.38809 -0.37786 -0.37285 -0.36754 -0.35608 -0.35055 -0.34680 -0.33799 -0.32678 -0.32183 -0.31896 -0.31433 -0.29929 -0.29224 -0.27986 -0.27299 -0.25869 -0.25453 -0.19830 -0.19265 -0.01980 -0.01841 0.08407 0.08865 0.09612 0.09862 0.10591 0.11978 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.17430 0.81405 0.71752 0.64431 0.86040 0.89348 0.86959 0.07280 0.06088 0.07932 1.17430 0.81421 0.72115 0.65101 0.90429 0.85629 0.89552 0.19667 0.04806 0.17156 1.17438 0.81372 0.74657 0.48886 0.89643 0.91148 0.77379 -0.10355 -0.07668 0.21724 1.17427 0.81423 0.71993 0.63970 0.86108 0.89299 0.90737 0.09372 0.15748 0.18773 1.17438 0.81375 0.74780 0.46756 0.91081 0.89888 0.77184 -0.10177 -0.03594 0.22510 1.17425 0.81417 0.72080 0.64940 0.87605 0.88556 0.91510 0.08140 0.16996 0.22414 1.17439 0.81391 0.75281 0.41157 0.91623 0.89342 0.77068 -0.11549 -0.15363 0.21255 1.17427 0.81428 0.72528 0.69742 0.90610 0.92024 0.87176 0.22845 0.24745 0.15372 1.17438 0.81392 0.75256 0.40780 0.91175 0.90046 0.77116 -0.21331 -0.07770 0.20942 1.17439 0.81403 0.75154 0.54041 0.91752 0.92678 0.77155 0.09072 0.20688 0.25973 1.17439 0.81403 0.75126 0.54648 0.92982 0.91574 0.77071 0.20221 0.10242 0.25875 1.17419 0.81427 0.72179 0.73472 0.92753 0.88297 0.91870 0.25551 0.18641 0.22687 1.17420 0.81428 0.72224 0.73316 0.91395 0.89714 0.91769 0.23728 0.19036 0.22960 0.51837 0.26645 0.51386 0.28106 0.51475 0.28627 0.51520 0.27779 0.51570 0.27542 0.51132 0.26820 0.51435 0.26880 0.51323 0.26757 0.51198 0.27240 0.51237 0.26109 0.51775 0.25610 0.51770 0.25440 0.51276 0.25683 0.50893 0.26426 0.51096 0.26198 0.50869 0.26609 0.50926 0.26651 0.51259 0.25725 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 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 -0.186664 -0.433061 0.157758 -0.448503 0.127590 -0.510823 0.323567 -0.738976 0.349564 -0.453546 -0.465806 -0.842965 -0.829897 0.215174 0.205080 0.198981 0.207016 0.208883 0.220480 0.216855 0.219193 0.215620 0.226547 0.226147 0.227904 0.230407 0.226811 0.227060 0.225219 0.224228 0.230158 0.00000 2.37654804e-01 1.63722686e-01 -4.99137540e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6041 0.4161 -0.1269 0.7444 -76.2053 -74.4655 -82.4162 -0.9015 -0.6144 0.6286 1.4903 3.2302 -4.7205 -0.9015 -0.6144 0.6286 -24.2244 -5.4100 -3.5384 -9.1091 -1.1541 -0.3415 1.3847 4.1582 -2.7693 -0.4459 -1641.8642 -1428.2783 -241.3661 23.3617 -22.2791 36.9359 -15.2442 -19.4253 -12.0539 -519.1563 -344.1383 -279.8286 -2.7716 -5.9841 0.1151 0 -505.4890237 3.677E-9 1.426E-5 1.1080273,2.4015483,-3.5095755,-0.6702484,-0.4567857,0.4673844 C01 [X(C13H18)] 0.2376548 0.1637227 -0.0499138 @ -0.000043912 -0.000018514 -0.000016187 -0.000000537 -0.000017777 0.000007564 0.000039136 0.000027023 -0.000001007 -0.000021644 -0.000004663 -0.000008738 -0.000001142 -0.000005404 -0.000011985 0.000006567 0.000015218 0.000000982 -0.000036997 -0.000051173 -0.000006196 0.000001850 -0.000022137 0.000007052 -0.000004311 0.000000922 0.000005902 0.000014744 -0.000005257 0.000010595 -0.000005382 0.000027426 0.000023083 -0.000021552 0.000046735 0.000016967 0.000018417 -0.000000134 -0.000018084 -0.000000704 -0.000015270 0.000002428 0.000003149 -0.000001034 -0.000009675 0.000004355 -0.000000225 -0.000004515 0.000012097 -0.000000205 -0.000011779 0.000006771 0.000005066 -0.000001041 0.000005059 -0.000006529 -0.000000308 0.000008019 -0.000000002 -0.000002259 -0.000004626 0.000006580 0.000000321 0.000000983 -0.000006183 -0.000010067 0.000009175 0.000005644 -0.000007245 -0.000006234 0.000008480 0.000005169 -0.000002819 0.000004876 0.000006076 -0.000006675 -0.000002317 0.000005481 0.000011537 -0.000000820 -0.000011910 0.000014297 -0.000008697 0.000001057 0.000000405 0.000000158 0.000018261 0.000004213 0.000008948 0.000013584 -0.000004237 0.000009266 -0.000003523 156.13909999999998 AuxInfo=1/0/N:13,8,12,4,2,6,11,10,9,1,7,5,3/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:31CCC3CC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s1;s5;s7;s9s10;s7;s9;s1;s2;s2;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000030755 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:13,8,12,4,2,6,11,10,9,1,7,5,3/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:31CCC3CC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s1;s5;s7;s9s10;s7;s9;s1;s2;s2;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16799.inp" -scrdir="/scratch/" chk=000030755-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030755 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 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 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 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 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| 0.000355 0.000071 0.033306 0.008359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.866030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.3910563567 166 384 166 48 48 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 0 156.13909999999998 AuxInfo=1/0/N:13,8,12,4,2,6,11,10,9,1,7,5,3/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:31CCC3CC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s1;s5;s7;s9s10;s7;s9;s1;s2;s2;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.549394 0.000000 1.535452 2.554084 0.000000 2.545244 1.541011 2.956247 0.000000 2.574839 2.902522 1.426727 2.593316 0.000000 3.017924 2.533488 2.583437 1.542837 1.530040 0.000000 2.562943 3.849162 1.431566 4.386901 2.473459 3.889110 0.000000 1.557943 2.559551 2.551523 3.152912 3.494375 3.858954 3.295810 0.000000 3.888148 4.316777 2.476777 3.895242 1.429872 2.536986 2.859343 4.709640 0.000000 3.856131 4.977201 2.452070 5.234450 2.828429 4.356519 1.413374 4.540946 2.452843 0.000000 4.370533 5.165574 2.835523 5.040560 2.450222 3.835456 2.457701 5.118132 1.411946 1.410403 0.000000 2.998550 4.451752 2.585991 5.341917 3.884745 5.166369 1.522530 3.468108 4.380344 2.527207 3.836454 0.000000 5.145547 5.245812 3.877906 4.461666 2.571210 2.936642 4.379228 5.925486 1.520249 3.838701 2.535050 5.899381 0.000000 1.108591 2.162351 2.155802 3.482911 3.389669 3.952420 2.694119 2.158743 4.582425 4.075705 4.838771 2.613531 5.922405 0.000000 2.185478 1.109009 2.862180 2.173697 3.107459 2.760304 4.035728 3.508613 4.393033 5.069017 5.217747 4.643990 5.261577 2.430876 0.000000 2.184728 1.107550 3.504701 2.191132 3.973967 3.501211 4.703700 2.719631 5.398785 5.931935 6.219222 5.054616 6.308589 2.532204 1.783866 0.000000 3.511438 2.191157 3.996757 1.106607 3.512101 2.179423 5.425820 4.109207 4.703538 6.235846 5.941508 6.364684 5.016402 4.328463 2.533952 2.512986 0.000000 2.783659 2.177567 3.276936 1.106730 3.022687 2.184867 4.635381 2.799443 4.262902 5.496342 5.345463 5.525198 4.835166 3.815526 3.089746 2.535313 1.773293 0.000000 3.659027 2.941857 3.207174 2.173863 2.149184 1.112021 4.414157 4.744587 2.860847 4.776087 4.155827 5.685095 2.988433 4.413035 2.744742 3.895889 2.391669 3.070025 0.000000 3.910257 3.478813 3.386097 2.180623 2.171033 1.107760 4.588202 4.460782 2.733374 4.852325 4.105158 5.941368 2.663764 4.922022 3.818369 4.335765 2.600972 2.421188 1.763494 0.000000 2.218056 3.530375 2.797867 4.137362 3.909054 4.598428 3.047265 1.103926 4.909215 4.235589 5.023060 2.923902 6.233994 2.525321 4.365823 3.750293 5.147796 3.769744 5.499939 5.151774 0.000000 2.203972 2.799569 3.511890 3.569729 4.448253 4.589871 4.253848 1.106608 5.737216 5.565748 6.187251 4.184040 6.911156 2.489910 3.749803 2.499991 4.334022 3.187585 5.400975 5.214505 1.788232 0.000000 2.211545 2.836426 2.844309 2.849623 3.372632 3.522929 3.748449 1.104261 4.525845 4.786931 5.105785 4.232644 5.555555 3.092727 3.885581 3.063991 3.789229 2.169937 4.540980 3.874106 1.776233 1.790710 0.000000 4.732429 5.952018 3.445574 6.303792 3.925202 5.452836 2.171774 5.315544 3.442373 1.096835 2.174040 2.709016 4.708084 4.787376 6.016553 6.858285 7.313861 6.537032 5.842770 5.929648 4.832934 6.300826 5.636919 0.000000 5.467154 6.230011 3.932245 6.016198 3.444618 4.707718 3.447058 6.172901 2.172344 2.175219 1.096740 4.701901 2.727288 5.914395 6.239347 7.295150 6.865264 6.308935 4.932569 4.825055 6.020234 7.253503 6.109155 2.500059 0.000000 4.087557 5.526759 3.488949 6.358536 4.642822 6.035554 2.170297 4.487843 4.853457 2.596501 4.005777 1.103461 6.336954 3.695088 5.659833 6.154469 7.389494 6.535775 6.514131 6.750216 3.813213 5.208407 5.192084 2.306952 4.671008 0.000000 2.994990 4.269126 2.918038 5.401333 4.244234 5.366530 2.189036 3.732931 4.889296 3.263540 4.483867 1.107363 6.379093 2.252456 4.272324 4.776401 6.327378 5.733690 5.735673 6.276881 3.398319 4.246226 4.646254 3.479224 5.373866 1.782267 0.000000 2.972053 4.505839 2.941760 5.392883 4.296547 5.450870 2.199964 2.930232 4.945770 3.284239 4.523508 1.105599 6.451071 2.644793 4.921368 4.933249 6.434664 5.376507 6.122477 6.162009 2.145443 3.543357 3.737211 3.488044 5.413186 1.781535 1.776076 0.000000 5.384791 5.406440 4.266859 4.369896 2.924603 2.962355 4.917517 5.929243 2.190331 4.498939 3.267396 6.427393 1.107725 6.294981 5.600895 6.392611 4.869107 4.536400 3.232923 2.296530 6.283075 6.888799 5.365389 5.392056 3.479183 6.928624 6.978867 6.820993 0.000000 5.354812 5.172778 4.236903 4.372453 2.887548 2.853105 4.897782 6.316051 2.188949 4.502952 3.291427 6.388005 1.107195 6.085922 5.005832 6.221082 4.722984 4.942543 2.499215 2.682126 6.764442 7.215458 5.998978 5.400236 3.526783 6.894731 6.699796 6.999908 1.775891 0.000000 6.031252 6.260721 4.648750 5.550245 3.481338 4.027559 4.868616 6.793961 2.172445 4.025693 2.617422 6.350509 1.103398 6.734605 6.233393 7.339495 6.117070 5.899633 4.025656 3.745537 6.978277 7.821711 6.453234 4.696991 2.341489 6.615226 6.889446 6.970965 1.784650 1.785467 0.000000 C13H18 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 0 156.13909999999998 AuxInfo=1/0/N:13,8,12,4,2,6,11,10,9,1,7,5,3/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:31CCC3CC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s1;s5;s7;s9s10;s7;s9;s1;s2;s2;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9809047 0.8221261 0.4865810 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= 6555 NPrTT= 32712 LenC2= 6304 LenP2D= 21681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.06D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -505.196693700727 -505.296415662848 -0.099721962121 -505.486147307999 -0.189731645151 -505.484660189840 0.001487118159 -505.488563916559 -0.003903726719 -505.488865793335 -0.000301876776 -505.488879883984 -0.000014090650 -505.489062665321 -0.000182781337 -505.489062894083 -0.000000228762 -505.489062976291 -0.000000082207 -505.489063115942 -0.000000139652 -505.489063129176 -0.000000013234 -505.489063129487 -0.000000000311 -505.489063129525 -0.000000000039 -505.489063129528 -0.000000000002 -505.489063130 15 5.026655059088e+02 -2.772782142931e+03 9.642365175361e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503123. IVT= 103884 IEndB= 103884 NGot= 2818572288 MDV= 2722397814 LenX= 2722397814 LenY= 2722369817 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= 13861 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= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408265. 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= 13861 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= 5.90D-15 1.04D-09 XBig12= 2.43D+02 7.84D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.90D-15 1.04D-09 XBig12= 5.77D+01 1.55D+00. 93 vectors produced by pass 2 Test12= 5.90D-15 1.04D-09 XBig12= 1.17D-01 3.82D-02. 93 vectors produced by pass 3 Test12= 5.90D-15 1.04D-09 XBig12= 1.83D-05 3.98D-04. 43 vectors produced by pass 4 Test12= 5.90D-15 1.04D-09 XBig12= 1.70D-09 4.37D-06. 3 vectors produced by pass 5 Test12= 5.90D-15 1.04D-09 XBig12= 1.26D-13 2.94D-08. 2 vectors produced by pass 6 Test12= 5.90D-15 1.04D-09 XBig12= 2.45D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 420 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.665 -2.321 156.661 2.683 -1.082 88.810 275.049 -5.083 278.859 9.515 -4.005 149.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1212.100S Mon May 1 15:24:05 2017 -9.89876 -9.89866 -9.89802 -9.89754 -9.89570 -9.89052 -9.88665 -9.88661 -9.88619 -9.88527 -9.88441 -9.88399 -9.87823 -0.77716 -0.73104 -0.71199 -0.66944 -0.65616 -0.64034 -0.60511 -0.57790 -0.54661 -0.53874 -0.49425 -0.46901 -0.43138 -0.41415 -0.40990 -0.38809 -0.37786 -0.37285 -0.36754 -0.35608 -0.35055 -0.34680 -0.33799 -0.32678 -0.32183 -0.31896 -0.31433 -0.29929 -0.29224 -0.27986 -0.27299 -0.25869 -0.25453 -0.19830 -0.19266 -0.01981 -0.01841 0.08407 0.08864 0.09612 0.09862 0.10592 0.11978 0.12592 0.13092 0.13538 0.13996 0.14634 0.15349 0.15423 0.15728 0.16342 0.16556 0.17262 0.18481 0.18847 0.19425 0.19781 0.21112 0.21586 0.22331 0.23047 0.23681 0.24015 0.25276 0.26020 0.27654 0.28669 0.28946 0.29745 0.30434 0.31004 0.31657 0.33472 0.33692 0.34039 0.35920 0.36661 0.37622 0.38527 0.38705 0.39920 0.40326 0.41002 0.42765 0.42945 0.43349 0.44078 0.46125 0.46605 0.46916 0.47571 0.49250 0.50149 0.51214 0.53521 0.54730 0.56228 0.56734 0.59371 0.60982 0.63195 0.65057 0.65582 0.70372 0.72477 0.80680 0.83009 0.83886 0.86407 0.88735 0.91043 0.94419 0.95011 0.97716 0.98963 1.01754 1.02151 1.04105 1.05009 1.08766 1.09702 1.11020 1.11838 1.12377 1.14633 1.16915 1.17626 1.20122 1.21934 1.22541 1.24446 1.25738 1.26780 1.30031 1.34541 1.39153 1.42523 1.47006 1.50418 22.33483 22.55345 22.59181 22.61001 22.62147 22.65128 22.65491 22.67056 22.69769 22.70590 22.74139 22.75240 22.84948 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 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 -0.186404 -0.433322 0.157616 -0.448468 0.127328 -0.510790 0.323529 -0.738896 0.349594 -0.453426 -0.465806 -0.842884 -0.829851 0.215196 0.205148 0.198990 0.207013 0.208887 0.220489 0.216882 0.219178 0.215564 0.226530 0.226137 0.227906 0.230384 0.226820 0.227060 0.225222 0.224217 0.230155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.028792 -0.029184 0.157616 -0.032568 0.127328 -0.073419 0.323529 -0.077624 0.349594 -0.227289 -0.237900 -0.158619 -0.150257 0.00000 -2.06168446e-01 -1.99606853e-01 -5.92617204e-02 1.59664834e+02 -2.32073956e+00 1.56660518e+02 2.68290687e+00 -1.08191432e+00 8.88097438e+01 -14.7665 -7.2527 0.0001 0.0003 0.0004 7.1713 80.4080 100.2932 110.0971 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 80.3798 100.2709 110.0783 147.7936 174.2771 183.7576 206.1064 257.6833 288.7923 297.4534 311.8379 342.7967 368.5538 437.0023 456.9865 487.3841 493.2495 523.8127 581.7999 603.8504 639.0749 720.9981 749.1547 814.5105 830.2232 835.6560 867.8721 896.7089 924.9760 944.2297 968.4907 985.6028 1000.0071 1028.9521 1037.7727 1040.3067 1044.7292 1076.6467 1102.6218 1127.1137 1166.9705 1173.0681 1182.5520 1210.8436 1256.2769 1258.3582 1268.2808 1299.4101 1318.9655 1332.9667 1348.4657 1354.1767 1371.8074 1382.1230 1397.4561 1400.6557 1412.5120 1456.2257 1459.8680 1467.0153 1469.6744 1470.8605 1472.9375 1474.6502 1479.6909 1483.8424 1494.9932 1587.8978 1608.1188 2942.4338 2964.8931 2968.2655 2971.8794 2978.3211 2985.0758 2990.3484 3007.0085 3030.1539 3036.1191 3046.0738 3046.9123 3072.7102 3078.2196 3079.3301 3084.1920 3110.1459 3135.7794 2.5275 2.3852 1.4888 1.5463 1.1664 1.1770 2.1617 2.7702 2.1286 2.6592 2.8673 2.5520 2.6337 3.4073 4.4272 3.0710 3.1104 2.9189 3.5614 2.4100 3.1027 5.0055 3.2743 1.2481 2.2606 2.5765 1.6684 2.3750 2.2817 1.3326 1.7046 1.6043 1.4368 1.8275 1.6138 1.5447 1.8810 2.2164 1.8955 1.4197 1.4669 1.3211 1.9610 1.8123 2.0149 2.7312 1.2841 1.3737 1.7334 1.7454 1.4122 1.9709 2.0244 1.2492 1.2286 1.2734 2.9280 1.1623 1.1391 1.1063 1.4934 1.3003 1.1208 1.0755 1.1208 1.1180 1.0846 5.7084 7.2186 1.0661 1.0379 1.0663 1.0378 1.0383 1.0728 1.0700 1.0875 1.0995 1.0968 1.0967 1.1021 1.0984 1.0985 1.0977 1.0983 1.0867 1.0969 0.0096 0.0141 0.0106 0.0199 0.0209 0.0234 0.0541 0.1084 0.1046 0.1386 0.1643 0.1767 0.2108 0.3834 0.5447 0.4298 0.4459 0.4719 0.7103 0.5178 0.7466 1.5331 1.0827 0.4878 0.9181 1.0601 0.7404 1.1252 1.1502 0.7000 0.9420 0.9182 0.8465 1.1400 1.0240 0.9849 1.2096 1.5137 1.3578 1.0627 1.1770 1.0711 1.6157 1.5655 1.8736 2.5481 1.2170 1.3666 1.7767 1.8272 1.5130 2.1295 2.2446 1.4059 1.4136 1.4719 3.4419 1.4522 1.4304 1.4028 1.9005 1.6575 1.4326 1.3779 1.4459 1.4503 1.4283 8.4803 10.9986 5.4384 5.3755 5.5350 5.4006 5.4267 5.6320 5.6371 5.7934 5.9483 5.9566 5.9955 6.0283 6.1104 6.1329 6.1327 6.1556 6.1931 6.3551 0.0161 0.3862 1.1579 0.1325 0.8623 0.0943 2.4482 0.1642 0.3889 0.6934 1.9373 3.9486 1.9035 0.6685 0.5042 0.1267 0.2820 0.8091 0.5461 2.4901 0.9942 0.2580 0.1087 29.4985 6.6706 1.3988 5.6083 3.8686 0.7988 0.1332 3.8355 9.1887 3.4058 1.1799 2.6735 11.3516 5.3985 6.2909 0.0758 1.1263 2.3396 4.1724 2.9673 4.5067 0.7111 0.1507 1.0396 0.4016 1.8109 1.7201 3.8600 0.1257 1.2194 12.2755 19.3544 1.7371 1.3692 11.6132 12.9114 13.1895 11.8163 17.9269 2.0372 2.0088 3.2558 38.7465 15.8149 0.8333 2.6475 32.3813 44.3400 16.6989 33.1727 37.0615 49.7516 40.1103 41.2276 56.8318 24.4245 5.3078 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