Gaussian 09 GINC-KIMIK2080 CBGUSER 000255178 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,8,12,11,4,5,10,9,2,7,6,3,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:32OCCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5s6;s2;s6;s7;s9;s10s11;s9;s10;s2;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10514.inp" -scrdir="/scratch/" chk=000255178.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 3 26 3 4 8 15 6 16 5 17 18 7 19 20 7 9 10 21 22 23 11 13 12 14 12 24 25 27 28 29 30 31 32 1.445 0.9772 1.5469 1.5349 1.5299 1.1214 1.5132 1.1175 1.5308 1.1077 1.1063 1.5053 1.1105 1.1119 1.4043 1.4137 1.4148 1.0957 1.0954 1.0969 1.4001 1.4951 1.3988 1.4968 1.3953 1.0879 1.0892 1.0965 1.1051 1.0987 1.0989 1.0992 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 8 1 1 1 2 2 6 2 2 2 5 5 17 4 4 4 7 7 19 3 3 7 5 5 6 2 2 2 21 21 22 6 6 11 7 7 12 9 9 12 10 10 11 9 9 9 27 27 28 10 10 10 30 30 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 26 4 8 15 8 15 15 2 6 16 6 16 16 5 17 18 17 18 18 7 19 20 19 20 20 7 9 9 6 10 10 21 22 23 22 23 23 11 13 13 12 14 14 12 24 24 11 25 25 27 28 29 28 29 29 30 31 32 31 32 32 110.5278 110.3003 110.4226 106.8333 112.3314 108.2468 108.5114 107.8842 109.81 101.6411 115.6915 109.8685 110.9768 111.8917 109.2586 110.121 109.7842 109.7879 105.8148 113.8814 108.794 109.7169 110.1361 108.3548 105.6341 121.6567 118.3634 119.9791 121.4199 118.7028 119.8667 111.483 111.3068 111.5883 107.3191 107.5003 107.416 119.6027 121.2764 119.1208 119.538 121.2704 119.1911 120.3681 120.0209 119.6109 120.6199 119.9628 119.4171 112.7285 111.2161 111.2484 106.9404 107.2633 107.1509 111.296 111.4386 112.4222 107.6902 106.8781 106.8344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 4 4 4 8 8 8 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 4 4 4 15 15 15 1 1 2 2 16 16 2 2 2 17 17 17 18 18 18 4 4 19 19 20 20 3 3 9 9 3 3 7 7 5 5 6 6 6 6 13 13 6 6 6 11 11 11 7 7 14 14 7 7 7 12 12 12 9 9 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 12 12 12 12 2 6 16 1 6 16 1 6 16 1 6 16 5 17 18 5 17 18 5 17 18 21 22 23 21 22 23 21 22 23 7 9 7 9 7 9 7 19 20 7 19 20 7 19 20 6 10 6 10 6 10 5 10 5 10 11 13 11 13 12 14 12 14 12 24 12 24 27 28 29 27 28 29 11 25 11 25 30 31 32 30 31 32 10 25 10 25 -78.0378 48.8629 166.425 84.2433 -39.1523 -165.7546 -151.004 85.6004 -41.0019 -33.1897 -156.5853 76.8124 57.6631 -64.1263 -179.9402 -65.9902 172.2204 56.4065 174.219 52.4296 -63.3843 64.011 -176.1945 -56.2057 -172.4039 -52.6095 67.3793 -52.7672 67.0273 -172.9839 -111.6156 68.0363 10.7632 -169.5849 136.8042 -43.5439 -47.4559 -170.7105 74.1792 74.0311 -49.2235 -164.3338 -170.0425 66.7029 -48.4074 18.1123 -163.0772 140.6333 -40.5562 -104.2746 74.5359 0.3993 -178.3975 -179.2471 1.956 178.9341 -1.1676 -1.4079 178.4904 179.9225 -0.3092 -1.248 178.5203 0.1481 -179.7791 -179.7524 0.3204 -163.9826 -43.884 75.4799 15.9162 136.0148 -104.6214 -0.0116 -179.8924 -179.7847 0.3345 -60.5403 59.6881 179.5958 119.2288 -120.5429 -0.6351 0.5617 -179.5568 -179.5109 0.3706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6954 LenP2D= 23758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.78D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00369 0.00436 0.00716 0.00813 0.00999 0.01112 0.01302 0.01477 0.01508 0.01792 0.02017 0.02107 0.02127 0.02153 0.02824 0.03242 0.04157 0.04434 0.04751 0.04823 0.05196 0.05439 0.05558 0.05735 0.06481 0.07101 0.07141 0.07192 0.07282 0.07964 0.08154 0.08238 0.09673 0.11128 0.12980 0.14963 0.15672 0.15954 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16029 0.16058 0.16117 0.16428 0.18366 0.19681 0.22471 0.24032 0.24566 0.24792 0.25019 0.25357 0.27066 0.28473 0.28800 0.29849 0.30607 0.31391 0.31591 0.31881 0.32408 0.32560 0.32778 0.32829 0.33024 0.33126 0.33149 0.33752 0.33814 0.33854 0.33952 0.34044 0.34124 0.34182 0.34244 0.34886 0.35036 0.37962 0.40287 0.41407 0.43502 0.44966 0.45793 0.46615 0.52140 RFO step: Lambda=-2.92680727D-07. 1 2 3 0.00178432 0.00000244 0.00000000 0.00000230 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.83083 1.87313 2.91981 2.92081 2.92390 2.09293 2.88561 2.08709 2.91502 2.09655 2.09084 2.88594 2.09263 2.09896 2.69398 2.70310 2.70154 2.08998 2.08973 2.08842 2.66775 2.87324 2.66884 2.87196 2.66884 2.07199 2.07261 2.08515 2.08638 2.09380 2.09160 2.09322 2.08491 1.88152 1.90400 1.94401 1.85352 1.96816 1.89812 1.89195 1.92487 1.92436 1.78438 1.99482 1.90029 1.92340 1.94466 1.90122 1.92630 1.91488 1.91679 1.85791 1.99230 1.91045 1.91036 1.91330 1.89550 1.83531 2.10928 2.06928 2.10442 2.11819 2.07240 2.09240 1.93344 1.93292 1.95462 1.87970 1.87620 1.88411 2.07132 2.11731 2.09456 2.07548 2.11579 2.09191 2.10934 2.08314 2.09070 2.11334 2.08147 2.08837 1.93344 1.94046 1.94694 1.89635 1.87386 1.87006 1.95314 1.95220 1.93497 1.86130 1.88058 1.87766 -1.44223 0.77707 2.82217 1.33196 -0.84762 -3.00654 -2.76744 1.33616 -0.82276 -0.71102 -2.89061 1.23366 1.07209 -1.04282 -3.07668 -1.09756 3.07072 1.03686 3.08658 0.97167 -1.06219 1.07768 -3.12096 -1.01679 -3.05800 -0.97346 1.13071 -0.95541 1.12913 -3.04988 -1.83535 1.28492 0.34450 -2.81841 2.49095 -0.67196 -0.77509 -2.92681 1.35335 1.33183 -0.81989 -2.82292 -2.91498 1.21648 -0.78654 0.25248 -2.91052 2.40266 -0.76033 -1.88411 1.23609 -0.03380 3.12944 3.12954 0.00959 -3.12142 0.02068 -0.00109 3.14102 -3.13006 0.01054 -0.00954 3.13106 -0.00744 3.13807 3.13365 -0.00402 -2.96015 -0.84966 1.23664 0.18196 2.29245 -1.90443 0.00112 -3.13810 -3.13950 0.00447 -0.97534 1.11202 -3.07542 2.16525 -2.03058 0.06517 0.00751 -3.13647 -3.13802 0.00119 -0.00027 0.00002 0.00010 0.00006 -0.00006 -0.00002 0.00004 -0.00002 0.00004 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00007 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00040 -0.00008 0.00029 0.00009 -0.00009 -0.00012 0.00003 0.00008 -0.00004 0.00002 0.00008 -0.00004 -0.00007 0.00003 0.00008 0.00018 0.00009 0.00004 0.00009 0.00012 0.00004 -0.00029 0.00005 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0.00160 0.00154 0.00159 0.00153 -0.00045 -0.00040 0.00005 0.00010 0.00065 0.00080 0.00017 0.00032 -0.00025 -0.00018 -0.00031 -0.00024 -0.00023 -0.00026 -0.00038 -0.00041 -0.00246 -0.00198 -0.00274 -0.00231 -0.00183 -0.00259 0.00025 0.00034 0.00018 0.00027 0.00110 0.00130 0.00106 0.00117 0.00137 0.00114 0.00002 -0.00006 0.00005 -0.00004 -0.00042 0.00006 0.00026 0.00004 -0.00022 0.00006 0.00013 -0.00009 0.00009 -0.00003 -0.00007 0.00008 -0.00001 0.00004 -0.00003 -0.00006 -0.00002 0.00001 -0.00002 0.00002 0.00004 0.00009 -0.00002 0.00011 -0.00002 0.00001 0.00001 -0.00004 -0.00006 0.00004 -0.00003 0.00001 -0.00002 -0.00021 -0.00009 -0.00017 0.00027 0.00003 -0.00006 0.00003 0.00039 0.00013 -0.00050 -0.00009 0.00003 0.00000 -0.00021 -0.00010 0.00016 0.00022 -0.00007 0.00002 -0.00003 0.00010 -0.00006 0.00005 -0.00018 0.00012 0.00005 -0.00012 0.00007 -0.00009 0.00009 0.00000 -0.00015 -0.00007 0.00014 -0.00001 0.00001 0.00008 -0.00008 -0.00005 0.00013 -0.00003 0.00000 0.00003 0.00003 -0.00001 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-0.00266 -0.00259 -0.00206 -0.00243 -0.00237 0.00217 0.00233 0.00254 0.00269 0.00260 0.00276 -0.00102 -0.00118 -0.00031 -0.00047 0.00128 0.00119 0.00059 0.00050 -0.00014 0.00004 0.00001 0.00018 -0.00026 -0.00030 -0.00017 -0.00021 -0.00397 -0.00347 -0.00420 -0.00406 -0.00356 -0.00429 0.00033 0.00026 0.00015 0.00009 0.00169 0.00178 0.00166 0.00187 0.00196 0.00184 -0.00020 -0.00014 -0.00016 -0.00009 2.83002 1.87310 2.92036 2.92095 2.92359 2.09286 2.88577 2.08708 2.91507 2.09654 2.09085 2.88598 2.09255 2.09903 2.69403 2.70322 2.70160 2.09002 2.08980 2.08856 2.66784 2.87305 2.66887 2.87197 2.66890 2.07203 2.07266 2.08511 2.08649 2.09395 2.09159 2.09332 2.08500 1.88140 1.90376 1.94415 1.85308 1.96820 1.89829 1.89225 1.92484 1.92459 1.78469 1.99485 1.90010 1.92307 1.94442 1.90116 1.92644 1.91487 1.91680 1.85809 1.99209 1.91070 1.91013 1.91355 1.89550 1.83525 2.10952 2.06897 2.10447 2.11792 2.07266 2.09241 1.93352 1.93302 1.95465 1.87971 1.87610 1.88397 2.07121 2.11738 2.09459 2.07545 2.11577 2.09196 2.10941 2.08307 2.09070 2.11335 2.08148 2.08835 1.93354 1.94077 1.94695 1.89652 1.87398 1.86932 1.95323 1.95231 1.93493 1.86126 1.88057 1.87753 -1.44762 0.77186 2.81684 1.33290 -0.84698 -3.00535 -2.76652 1.33678 -0.82159 -0.70993 -2.88981 1.23501 1.07268 -1.04201 -3.07614 -1.09700 3.07149 1.03737 3.08661 0.97192 -1.06221 1.07902 -3.11948 -1.01540 -3.05683 -0.97214 1.13194 -0.95379 1.13090 -3.04821 -1.83590 1.28368 0.34412 -2.81948 2.49009 -0.67351 -0.77713 -2.92922 1.35100 1.32954 -0.82255 -2.82551 -2.91704 1.21405 -0.78891 0.25465 -2.90819 2.40520 -0.75764 -1.88150 1.23885 -0.03482 3.12826 3.12924 0.00913 -3.12014 0.02187 -0.00050 3.14152 -3.13020 0.01058 -0.00953 3.13125 -0.00770 3.13777 3.13348 -0.00424 -2.96412 -0.85313 1.23244 0.17789 2.28889 -1.90872 0.00145 -3.13784 -3.13934 0.00456 -0.97365 1.11380 -3.07376 2.16712 -2.02862 0.06701 0.00731 -3.13660 -3.13817 0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000027 0.007892 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.444241e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 3 26 3 4 8 15 6 16 5 17 18 7 19 20 7 9 10 21 22 23 11 13 12 14 12 24 25 27 28 29 30 31 32 1.498 0.9912 1.5451 1.5456 1.5473 1.1075 1.527 1.1044 1.5426 1.1094 1.1064 1.5272 1.1074 1.1107 1.4256 1.4304 1.4296 1.106 1.1058 1.1051 1.4117 1.5205 1.4123 1.5198 1.4123 1.0964 1.0968 1.1034 1.1041 1.108 1.1068 1.1077 1.1033 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 8 1 1 1 2 2 6 2 2 2 5 5 17 4 4 4 7 7 19 3 3 7 5 5 6 2 2 2 21 21 22 6 6 11 7 7 12 9 9 12 10 10 11 9 9 9 27 27 28 10 10 10 30 30 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 26 4 8 15 8 15 15 2 6 16 6 16 16 5 17 18 17 18 18 7 19 20 19 20 20 7 9 9 6 10 10 21 22 23 22 23 23 11 13 13 12 14 14 12 24 24 11 25 25 27 28 29 28 29 29 30 31 32 31 32 32 107.8029 109.0913 111.3837 106.1987 112.7671 108.7542 108.4007 110.287 110.2579 102.2373 114.2946 108.8786 110.2027 111.4208 108.9322 110.3689 109.7147 109.8238 106.4501 114.1504 109.4609 109.4555 109.6242 108.6039 105.1556 120.8531 118.5611 120.5744 121.3632 118.7399 119.8856 110.778 110.7479 111.9915 107.6987 107.4986 107.9517 118.678 121.3128 120.0092 118.9165 121.2257 119.8578 120.8565 119.355 119.7881 121.0853 119.2596 119.6549 110.7778 111.1803 111.5513 108.6527 107.3645 107.1463 111.9066 111.8527 110.8657 106.6444 107.7491 107.5821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 4 4 4 8 8 8 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 4 4 4 15 15 15 1 1 2 2 16 16 2 2 2 17 17 17 18 18 18 4 4 19 19 20 20 3 3 9 9 3 3 7 7 5 5 6 6 6 6 13 13 6 6 6 11 11 11 7 7 14 14 7 7 7 12 12 12 9 9 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 12 12 12 2 6 16 1 6 16 1 6 16 1 6 16 5 17 18 5 17 18 5 17 18 21 22 23 21 22 23 21 22 23 7 9 7 9 7 9 7 19 20 7 19 20 7 19 20 6 10 6 10 6 10 5 10 5 10 11 13 11 13 12 14 12 14 12 24 12 24 27 28 29 27 28 29 11 25 11 25 30 31 32 30 31 32 10 25 10 -82.6337 44.5226 161.6982 76.3158 -48.5653 -172.2622 -158.5628 76.5561 -47.1409 -40.7383 -165.6195 70.6836 61.4261 -59.7491 -176.2808 -62.8854 175.9394 59.4076 176.8478 55.6726 -60.8592 61.7464 -178.8181 -58.258 -175.2105 -55.7749 64.7852 -54.7409 64.6946 -174.7453 -105.1581 73.6204 19.7385 -161.483 142.7211 -38.5004 -44.4092 -167.694 77.5412 76.3084 -46.9764 -161.7412 -167.0158 69.6993 -45.0655 14.4658 -166.7603 137.6622 -43.5638 -107.9513 70.8226 -1.9364 179.3035 179.3097 0.5496 -178.8443 1.185 -0.0623 179.967 -179.339 0.6041 -0.5465 179.3966 -0.4261 179.7984 179.545 -0.2305 -169.6042 -48.6817 70.8542 10.4255 131.348 -109.1161 0.064 -179.7998 -179.8799 0.2563 -55.8829 63.714 -176.2087 124.0597 -116.3434 3.7338 0.4303 -179.7064 -179.7952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:14,13,8,12,11,4,5,10,9,2,7,6,3,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:32OCCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5s6;s2;s6;s7;s9;s10s11;s9;s10;s2;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419421 0.000000 1.444975 1.546874 0.000000 3.151581 1.534898 2.529072 0.000000 3.878517 2.539934 2.983231 1.530771 0.000000 2.420694 2.590775 1.513197 2.893042 2.538110 0.000000 3.461453 2.937582 2.548040 2.544563 1.505270 1.404341 0.000000 3.710559 1.529861 2.526823 2.545747 3.099033 3.332354 3.551519 0.000000 3.046879 3.880050 2.514111 4.294008 3.831301 1.413683 2.440228 4.502872 0.000000 4.654917 4.345948 3.840801 3.832504 2.512625 2.439850 1.414843 4.812935 2.815616 0.000000 4.339560 5.015492 3.804221 5.144842 4.312141 2.431911 2.807187 5.540262 1.400084 2.427300 0.000000 4.996556 5.198888 4.316554 4.959217 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0.76583 0.18956 0.12631 0.25018 1.17414 0.81425 0.72116 0.73329 0.94549 0.87946 0.93130 0.25833 0.16318 0.24443 1.17416 0.81426 0.72329 0.72553 0.92975 0.89654 0.92312 0.25667 0.17261 0.22678 0.50925 0.25747 0.51470 0.26433 0.51581 0.27862 0.51475 0.26668 0.51275 0.26902 0.51113 0.25344 0.51502 0.26154 0.51527 0.26587 0.51540 0.25377 0.52111 0.23986 0.52112 0.24299 0.49416 0.17301 0.51533 0.25456 0.50368 0.22041 0.51149 0.26138 0.51222 0.25998 0.51232 0.26300 0.51471 0.24928 0.4713 1.9259 -0.0473 1.9833 -83.7414 -83.6139 -84.8797 -3.5646 1.2683 2.6823 0.3369 0.4644 -0.8013 -3.5646 1.2683 2.6823 26.6237 1.7144 21.3093 16.3861 8.2516 -2.9418 -6.1507 -1.3636 -3.8676 -5.4814 -1832.9118 -1457.9285 -326.9598 -29.6394 -16.8208 -40.6904 17.0524 -36.6222 -2.5200 -555.0561 -395.8627 -299.0594 16.5078 8.4788 3.3061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:14,13,8,12,11,4,5,10,9,2,7,6,3,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:32OCCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5s6;s2;s6;s7;s9;s10s11;s9;s10;s2;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.497280 0.000000 1.498013 1.545099 0.000000 3.121168 1.545625 2.517635 0.000000 3.857931 2.551463 3.003863 1.542563 0.000000 2.481900 2.580791 1.527000 2.925117 2.575032 0.000000 3.476032 2.934382 2.568426 2.576705 1.527175 1.425591 0.000000 3.837764 1.547260 2.554344 2.575638 3.092255 3.251813 3.474710 0.000000 3.163559 3.875559 2.542907 4.349078 3.888410 1.430417 2.480504 4.389638 0.000000 4.684736 4.352682 3.877710 3.883973 2.544711 2.471237 1.429594 4.717284 2.865543 0.000000 4.432193 5.008655 3.835117 5.200963 4.360001 2.444819 2.833040 5.404325 1.411715 2.459421 0.000000 5.052415 5.196298 4.349589 5.014923 3.838750 2.822837 2.447612 5.535653 2.456145 1.412288 1.412289 0.000000 3.238746 4.447517 2.951091 5.272402 5.147309 2.572642 3.880724 4.951171 1.520453 4.385867 2.540032 3.845196 0.000000 5.927509 5.284046 5.138489 4.467756 2.952076 3.873138 2.570238 5.541435 4.385097 1.519777 3.845431 2.537993 5.905240 0.000000 2.544436 1.107530 2.137457 2.171707 3.499419 3.478190 3.964366 2.168523 4.667687 5.393327 5.903264 6.198982 4.980246 6.317663 0.000000 2.040880 2.170581 1.104439 3.471146 3.951495 2.171714 3.399678 2.683976 2.708221 4.589893 4.084150 4.840444 2.612883 5.929319 2.525537 0.000000 2.773487 2.175443 2.738978 1.109448 2.182889 3.191655 2.967090 3.520726 4.514079 4.200883 5.374818 5.247839 5.356429 4.808913 2.464750 3.775863 0.000000 4.063805 2.191711 3.487832 1.106427 2.182037 3.982931 3.509531 2.829040 5.412997 4.712025 6.230850 5.942036 6.321293 5.039753 2.519087 4.328505 1.774901 0.000000 4.502816 3.496652 3.912261 2.178071 1.107372 3.379643 2.166675 4.144913 4.578787 2.730256 4.841977 4.096222 5.909885 2.668193 4.318354 4.930535 2.432607 2.578477 0.000000 4.710560 2.941512 3.621605 2.180496 1.110723 3.203516 2.155984 2.908947 4.441010 2.900311 4.820661 4.200199 5.701495 3.037974 3.917515 4.392929 3.081310 2.423657 1.761567 0.000000 4.044918 2.198017 2.827633 3.532372 4.112973 3.710275 4.251860 1.105969 4.606177 5.462981 5.724186 6.081098 4.844178 6.425598 2.481827 2.506486 4.352275 3.818487 5.188656 3.964538 0.000000 4.660307 2.197535 3.517986 2.807100 3.434066 4.214870 4.189663 1.105836 5.430598 5.389081 6.378738 6.358319 6.049484 5.977186 2.546075 3.727661 3.803270 2.609053 4.353582 3.050878 1.785963 0.000000 4.265902 2.212690 2.818098 2.895967 2.819754 2.968883 2.983033 1.105143 3.999638 4.014093 4.797557 4.799839 4.766179 4.794195 3.104606 2.979538 3.906931 3.262484 3.890538 2.414653 1.783124 1.788172 0.000000 5.188774 5.984787 4.711667 6.267207 5.456361 3.439978 3.929457 6.340504 2.170882 3.447566 1.096447 2.176081 2.733593 4.713560 6.828001 4.799261 6.401973 7.308352 5.915271 5.894352 6.544808 7.348975 5.729979 0.000000 6.111335 6.262528 5.446298 5.994007 4.713528 3.919602 3.441471 6.538647 3.444462 2.170634 2.174917 1.096779 4.714259 2.728992 7.278170 5.914989 6.214062 6.870650 4.816994 4.984425 7.092259 7.318343 5.733824 2.499657 0.000000 0.991216 2.846203 2.033352 2.952229 3.551432 2.538295 3.219317 4.294652 3.286350 4.327519 4.349640 4.778226 3.661590 5.457702 3.017769 2.851626 2.342444 3.925168 3.979571 4.545432 4.706847 5.036629 4.621720 5.154178 5.788253 0.000000 4.188823 5.533653 4.030974 6.277742 6.025738 3.476835 4.648475 6.011165 2.172463 4.878486 2.632802 4.041296 1.103412 6.365365 6.073700 3.708209 6.312013 7.345640 6.706020 6.579675 5.889164 7.111395 5.745203 2.366260 4.715512 4.507988 0.000000 2.552834 4.287697 2.761042 5.132873 5.285163 2.825291 4.193440 5.056653 2.178018 4.902120 3.333146 4.540213 1.104065 6.401076 4.609436 2.467846 5.033797 6.175590 6.005987 5.975686 4.937324 6.118461 5.099354 3.600302 5.457872 3.042028 1.793247 0.000000 3.645787 4.419797 3.080740 5.486836 5.446919 2.977053 4.298665 4.623347 2.185654 4.903400 3.211997 4.449215 1.107992 6.397420 4.909213 2.386150 5.739590 6.452269 6.342073 5.833352 4.301372 5.724398 4.453178 3.395165 5.320143 4.269266 1.781830 1.779858 0.000000 6.306332 5.211186 5.337760 4.394499 2.867160 4.228302 2.879272 5.209750 4.911119 2.188601 4.522585 3.303213 6.407655 1.106827 6.258330 6.084536 4.944268 4.774561 2.682508 2.549914 6.133384 5.489548 4.401347 5.424999 3.541504 5.933650 6.964176 6.931799 6.739496 0.000000 5.966938 5.443226 5.392337 4.373354 2.980738 4.267183 2.929892 5.922113 4.914449 2.188588 4.490155 3.258675 6.412624 1.107686 6.384483 6.311904 4.517174 4.871970 2.308011 3.277044 6.880605 6.274221 5.332840 5.375536 3.465790 5.348366 6.903058 6.749541 7.002023 1.776056 0.000000 6.789769 6.298973 6.021871 5.554442 4.042443 4.643299 3.480715 6.496269 4.875349 2.172881 4.034685 2.624048 6.363240 1.103287 7.347450 6.739106 5.865897 6.141864 3.750920 4.076256 7.320872 6.967767 5.672027 4.705322 2.347998 6.317019 6.657943 6.957663 6.884184 1.785172 1.783965 0.000000 0.8617714 0.6719041 0.4455964 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6945 LenP2D= 23719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.13D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.303427920702 -580.410041190712 -0.106613270010 -580.617110708635 -0.207069517923 -580.619762712394 -0.002652003759 -580.624161694425 -0.004398982031 -580.624247511282 -0.000085816857 -580.624263985073 -0.000016473791 -580.624267154026 -0.000003168953 -580.624349004408 -0.000081850382 -580.624349398645 -0.000000394238 -580.624349350176 0.000000048469 -580.624349436103 -0.000000085927 -580.624349438417 -0.000000002314 -580.624349438650 -0.000000000233 -580.624349438665 -0.000000000016 -580.624349438659 0.000000000007 -580.624349439 16 5.781609489875e+02 -3.207357173447e+03 1.120077206406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85409047e-01 7.57720055e-01 -1.86126269e-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 32 8 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 -0.009896388 -0.024223579 0.018582265 -0.006972117 -0.004041583 -0.002925394 -0.009176108 0.002416957 -0.008597608 -0.003398352 0.002319964 0.004097904 -0.002750570 0.010257500 0.000016823 -0.003048103 -0.002067423 -0.004963560 0.000924529 0.006095318 0.000091973 -0.000017344 0.003170989 -0.003256423 0.004541157 -0.006268399 0.000243711 0.005325513 0.001484556 0.000757208 0.002287453 -0.003873057 0.000563267 0.006207714 0.001545212 -0.000980354 -0.008243318 -0.012322045 0.004349173 0.003088015 0.008126749 0.000605329 0.008098672 0.000255273 -0.003931594 0.002067075 0.007920553 0.001598071 0.001260207 -0.000702268 0.001734937 -0.000629993 0.000009948 -0.000292794 -0.000268353 -0.000967645 -0.002522957 -0.000631121 0.001397367 0.001258636 -0.002144171 -0.005581732 -0.002494043 -0.004427015 0.005692802 -0.000607951 0.004822159 0.001021183 -0.003370331 0.002743312 -0.004999245 -0.000208277 0.004509076 0.002428120 -0.000051248 0.004537881 0.006658340 0.007857737 0.005736684 -0.000679524 -0.000744946 -0.000546152 0.000499915 -0.001720154 -0.002804851 -0.002573730 -0.005459977 -0.002950940 0.004707210 -0.002532799 -0.001992310 0.004348327 0.003316953 0.003747760 -0.002056052 -0.000413577 0.024223579 0.005237511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.631749631714 -580.631778155563 -0.000028523849 -580.631778174622 -0.000000019059 -580.631778288621 -0.000000113999 -580.631778329567 -0.000000040946 -580.631778334716 -0.000000005150 -580.631778334823 -0.000000000106 -580.631778334830 -0.000000000008 -580.631778334840 -0.000000000010 -580.631778335 9 5.775439614192e+02 -3.189961618085e+03 1.111738906526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 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 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 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0.25335 1.17418 0.81427 0.72115 0.73924 0.93753 0.86980 0.92868 0.25780 0.16590 0.23895 1.17419 0.81428 0.72212 0.73404 0.92520 0.88583 0.91890 0.25011 0.17314 0.23103 0.51463 0.25343 0.51996 0.25519 0.51466 0.27772 0.51469 0.26762 0.51364 0.26594 0.51152 0.25478 0.51094 0.27202 0.51075 0.27328 0.51189 0.25313 0.51719 0.25104 0.51738 0.25317 0.48905 0.17870 0.51252 0.26167 0.50555 0.22537 0.50802 0.26662 0.50925 0.26454 0.50850 0.26516 0.51227 0.25596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.446616 -0.067439 -0.228290 -0.500387 -0.522383 0.055765 0.140736 -0.755225 0.356283 0.345139 -0.449138 -0.454338 -0.847504 -0.828846 0.231937 0.224849 0.207616 0.217694 0.220421 0.233699 0.217033 0.215967 0.234981 0.231773 0.229453 0.332256 0.225805 0.269082 0.225354 0.226213 0.226335 0.231773 0.00000 2.61143411e-01 7.67091359e-01 -1.57138339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6638 1.9498 -0.3994 2.0980 -83.9498 -82.6971 -86.0316 -3.6303 2.3167 3.7575 0.2764 1.5291 -1.8055 -3.6303 2.3167 3.7575 29.2443 -0.2364 18.9513 16.3084 8.2637 -7.8473 -3.1002 1.3896 -6.7374 -6.5534 -1812.2655 -1466.8162 -363.0831 -33.7528 2.8373 -40.7232 15.5875 -13.8604 -1.7418 -551.6227 -405.1357 -314.0917 19.0255 16.1321 -4.0416 0 -580.6317783 4.262E-9 6.248E-5 0.2054846,1.1368279,-1.3423125,-2.699025,1.7224268,2.7935921 C01 [X(C13H18O1)] 0.2611434 0.7670914 -0.1571383 @ -0.000005955 0.000061138 -0.000254926 -0.000107629 0.000081690 -0.000160158 -0.000040549 -0.000250131 0.000357083 -0.000037663 0.000032263 0.000036325 0.000000410 0.000021537 0.000051953 0.000033016 0.000092914 -0.000079573 0.000041595 0.000010459 0.000003323 -0.000002956 -0.000028901 0.000094523 -0.000042479 -0.000073935 -0.000016280 0.000019159 -0.000008622 0.000009922 0.000020040 0.000042546 0.000011145 0.000000375 -0.000000524 -0.000003663 0.000048956 0.000026828 0.000060022 -0.000019238 0.000012462 0.000004698 0.000027774 -0.000036448 -0.000008120 0.000032102 0.000010637 0.000003498 0.000011559 -0.000023716 -0.000001778 -0.000000395 -0.000001685 0.000013184 -0.000008728 0.000006989 -0.000036672 -0.000028269 -0.000013577 -0.000017690 -0.000006492 -0.000022214 -0.000011065 -0.000007813 0.000015310 -0.000004486 0.000026940 -0.000003743 -0.000020532 0.000018749 -0.000008301 0.000001464 0.000016631 0.000016966 0.000011407 0.000049871 0.000001785 -0.000005751 0.000023257 0.000017123 -0.000017564 -0.000011267 -0.000017725 -0.000012326 -0.000030221 0.000000332 -0.000027781 -0.000022106 0.000012845 0.000000618 -0.000012362 0.000024612 0.000016412 0.000013687 0.000001083 0.000002788 172.13849999999996 AuxInfo=1/0/N:14,13,8,12,11,4,5,10,9,2,7,6,3,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:32OCCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5s6;s2;s6;s7;s9;s10s11;s9;s10;s2;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000255178 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,8,12,11,4,5,10,9,2,7,6,3,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:32OCCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5s6;s2;s6;s7;s9;s10s11;s9;s10;s2;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11064.inp" -scrdir="/scratch/" chk=000255178-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000415 0.000093 0.031973 0.009202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.519810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.0469464063 176 408 176 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:14,13,8,12,11,4,5,10,9,2,7,6,3,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:32OCCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5s6;s2;s6;s7;s9;s10s11;s9;s10;s2;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.497280 0.000000 1.498012 1.545099 0.000000 3.121167 1.545624 2.517635 0.000000 3.857931 2.551463 3.003864 1.542563 0.000000 2.481900 2.580791 1.527001 2.925117 2.575033 0.000000 3.476031 2.934383 2.568426 2.576705 1.527176 1.425590 0.000000 3.837764 1.547260 2.554344 2.575638 3.092255 3.251814 3.474711 0.000000 3.163559 3.875560 2.542908 4.349078 3.888411 1.430418 2.480504 4.389638 0.000000 4.684736 4.352682 3.877710 3.883973 2.544712 2.471237 1.429594 4.717284 2.865543 0.000000 4.432194 5.008655 3.835117 5.200963 4.360002 2.444820 2.833040 5.404326 1.411716 2.459421 0.000000 5.052415 5.196299 4.349589 5.014924 3.838751 2.822837 2.447612 5.535654 2.456145 1.412288 1.412288 0.000000 3.238746 4.447517 2.951091 5.272401 5.147309 2.572642 3.880724 4.951171 1.520453 4.385867 2.540032 3.845197 0.000000 5.927508 5.284046 5.138489 4.467757 2.952076 3.873137 2.570238 5.541436 4.385097 1.519777 3.845431 2.537993 5.905240 0.000000 2.544435 1.107529 2.137457 2.171707 3.499418 3.478190 3.964366 2.168523 4.667686 5.393327 5.903264 6.198982 4.980245 6.317663 0.000000 2.040880 2.170580 1.104439 3.471145 3.951495 2.171714 3.399678 2.683977 2.708222 4.589893 4.084151 4.840445 2.612883 5.929319 2.525536 0.000000 2.773487 2.175443 2.738978 1.109447 2.182888 3.191655 2.967090 3.520726 4.514079 4.200884 5.374819 5.247839 5.356429 4.808913 2.464750 3.775862 0.000000 4.063804 2.191710 3.487832 1.106426 2.182036 3.982930 3.509531 2.829040 5.412997 4.712025 6.230849 5.942036 6.321293 5.039752 2.519087 4.328504 1.774901 0.000000 4.502816 3.496653 3.912262 2.178071 1.107372 3.379643 2.166675 4.144914 4.578788 2.730256 4.841978 4.096223 5.909885 2.668194 4.318354 4.930535 2.432607 2.578476 0.000000 4.710560 2.941513 3.621606 2.180496 1.110723 3.203516 2.155984 2.908947 4.441010 2.900311 4.820661 4.200200 5.701495 3.037974 3.917515 4.392929 3.081310 2.423657 1.761567 0.000000 4.044917 2.198017 2.827633 3.532371 4.112973 3.710276 4.251860 1.105968 4.606177 5.462981 5.724186 6.081099 4.844178 6.425598 2.481826 2.506486 4.352275 3.818486 5.188656 3.964538 0.000000 4.660306 2.197536 3.517987 2.807099 3.434066 4.214870 4.189663 1.105835 5.430598 5.389082 6.378738 6.358319 6.049484 5.977187 2.546075 3.727661 3.803270 2.609053 4.353582 3.050878 1.785962 0.000000 4.265902 2.212690 2.818098 2.895966 2.819753 2.968882 2.983032 1.105144 3.999638 4.014092 4.797557 4.799839 4.766179 4.794195 3.104605 2.979538 3.906931 3.262483 3.890537 2.414652 1.783124 1.788172 0.000000 5.188774 5.984787 4.711667 6.267207 5.456362 3.439978 3.929457 6.340505 2.170882 3.447566 1.096447 2.176080 2.733594 4.713560 6.828001 4.799262 6.401973 7.308351 5.915272 5.894352 6.544808 7.348975 5.729979 0.000000 6.111335 6.262528 5.446299 5.994007 4.713529 3.919601 3.441471 6.538647 3.444462 2.170633 2.174917 1.096778 4.714260 2.728991 7.278169 5.914989 6.214062 6.870649 4.816994 4.984424 7.092259 7.318343 5.733824 2.499657 0.000000 0.991216 2.846203 2.033352 2.952230 3.551433 2.538295 3.219318 4.294653 3.286350 4.327519 4.349640 4.778226 3.661590 5.457702 3.017769 2.851626 2.342445 3.925169 3.979571 4.545432 4.706847 5.036629 4.621720 5.154178 5.788253 0.000000 4.188824 5.533654 4.030974 6.277743 6.025738 3.476836 4.648475 6.011165 2.172463 4.878485 2.632802 4.041296 1.103413 6.365365 6.073700 3.708210 6.312013 7.345640 6.706020 6.579675 5.889164 7.111396 5.745204 2.366260 4.715512 4.507988 0.000000 2.552834 4.287696 2.761041 5.132873 5.285164 2.825292 4.193440 5.056653 2.178018 4.902120 3.333147 4.540213 1.104065 6.401076 4.609436 2.467845 5.033798 6.175590 6.005987 5.975686 4.937324 6.118461 5.099355 3.600302 5.457872 3.042028 1.793248 0.000000 3.645787 4.419797 3.080740 5.486835 5.446920 2.977054 4.298665 4.623347 2.185654 4.903399 3.211997 4.449215 1.107993 6.397420 4.909213 2.386151 5.739591 6.452269 6.342073 5.833352 4.301373 5.724398 4.453179 3.395165 5.320143 4.269267 1.781831 1.779858 0.000000 6.306331 5.211185 5.337760 4.394499 2.867160 4.228301 2.879272 5.209750 4.911120 2.188601 4.522585 3.303213 6.407655 1.106828 6.258329 6.084536 4.944267 4.774560 2.682508 2.549913 6.133384 5.489547 4.401346 5.424998 3.541503 5.933649 6.964176 6.931799 6.739496 0.000000 5.966937 5.443226 5.392337 4.373354 2.980737 4.267182 2.929892 5.922113 4.914449 2.188588 4.490155 3.258675 6.412623 1.107686 6.384482 6.311903 4.517173 4.871970 2.308011 3.277044 6.880604 6.274220 5.332839 5.375536 3.465789 5.348366 6.903057 6.749541 7.002023 1.776056 0.000000 6.789769 6.298973 6.021872 5.554443 4.042443 4.643298 3.480715 6.496269 4.875350 2.172881 4.034684 2.624049 6.363240 1.103287 7.347450 6.739106 5.865897 6.141864 3.750921 4.076257 7.320872 6.967767 5.672026 4.705322 2.347997 6.317019 6.657943 6.957663 6.884184 1.785173 1.783966 0.000000 C13H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:14,13,8,12,11,4,5,10,9,2,7,6,3,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3/rA:32OCCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s5s6;s2;s6;s7;s9;s10s11;s9;s10;s2;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8617714 0.6719040 0.4455963 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6945 LenP2D= 23719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.13D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.330595301174 -580.428212931462 -0.097617630289 -580.621375213174 -0.193162281712 -580.625329857468 -0.003954644294 -580.631303249897 -0.005973392429 -580.631436166336 -0.000132916439 -580.631462980832 -0.000026814495 -580.631467212466 -0.000004231634 -580.631672111946 -0.000204899480 -580.631672535321 -0.000000423375 -580.631672476529 0.000000058792 -580.631672642424 -0.000000165895 -580.631672649842 -0.000000007418 -580.631672650202 -0.000000000360 -580.631672650241 -0.000000000038 -580.631672650253 -0.000000000013 -580.631672650 16 5.775445957399e+02 -3.189962652297e+03 1.111739437501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095541. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.51D-15 1.01D-09 XBig12= 2.53D+02 7.00D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 6.30D+01 1.24D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 1.57D-01 3.92D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 2.46D-05 3.76D-04. 47 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 2.36D-09 7.19D-06. 3 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 2.15D-13 3.72D-08. 2 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 3.16D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.086 -1.774 158.763 1.858 5.219 97.465 279.522 -8.793 286.779 10.350 10.665 163.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1754.900S 2018-02-13T15:23:25.000+01:00 -18.74932 -9.94204 -9.90831 -9.90644 -9.90637 -9.90251 -9.89817 -9.89721 -9.89605 -9.89355 -9.89334 -9.89091 -9.88146 -9.88002 -0.91330 -0.78246 -0.73835 -0.71436 -0.67706 -0.65857 -0.64428 -0.60847 -0.58171 -0.56655 -0.53836 -0.50793 -0.47406 -0.44380 -0.42643 -0.41727 -0.41553 -0.39280 -0.38648 -0.37367 -0.36136 -0.36000 -0.35494 -0.34539 -0.34292 -0.33587 -0.32597 -0.32002 -0.31691 -0.30336 -0.29506 -0.28528 -0.28058 -0.27195 -0.25708 -0.21619 -0.20595 -0.19941 -0.03574 -0.02643 0.05392 0.07756 0.08568 0.10015 0.10094 0.11186 0.11598 0.11632 0.12958 0.13626 0.14050 0.14705 0.15250 0.15471 0.16030 0.16485 0.16590 0.17257 0.18211 0.18680 0.19019 0.19447 0.20744 0.21271 0.21891 0.22150 0.23216 0.24022 0.24726 0.25905 0.27343 0.27731 0.28148 0.28754 0.31368 0.31535 0.32666 0.32794 0.33464 0.33935 0.35585 0.36421 0.37568 0.38200 0.38732 0.39869 0.40483 0.41069 0.41983 0.43077 0.43252 0.44025 0.45229 0.45611 0.46662 0.47543 0.47948 0.50422 0.51157 0.53977 0.54294 0.56360 0.57203 0.59215 0.60200 0.61495 0.63695 0.64424 0.66599 0.70185 0.73546 0.80894 0.81865 0.82306 0.84608 0.85713 0.87666 0.90024 0.92761 0.94136 0.95730 0.98200 0.99273 1.00792 1.02296 1.04467 1.05441 1.07846 1.08728 1.09789 1.11133 1.12252 1.14785 1.15517 1.16745 1.18455 1.20229 1.21356 1.23735 1.24272 1.26526 1.29932 1.35115 1.37836 1.41907 1.45843 1.47972 1.75346 22.32446 22.53194 22.58334 22.60012 22.63011 22.64705 22.65101 22.66158 22.68879 22.70245 22.72854 22.74985 22.84431 41.53469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.446629 -0.067598 -0.228230 -0.500123 -0.522575 0.055717 0.141347 -0.755214 0.356525 0.344921 -0.449299 -0.454400 -0.847606 -0.828875 0.231910 0.224858 0.207537 0.217674 0.220410 0.233650 0.217028 0.215960 0.234983 0.231789 0.229460 0.332224 0.225803 0.269082 0.225362 0.226199 0.226327 0.231785 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 O C C C C C C C C C C C C C -0.114405 0.164312 -0.003372 -0.074912 -0.068515 0.055717 0.141347 -0.087243 0.356525 0.344921 -0.217510 -0.224940 -0.127359 -0.144564 0.00000 3.36871256e-01 -7.38355845e-01 1.50297889e-01 1.60085520e+02 -1.77397026e+00 1.58762903e+02 1.85830798e+00 5.21851974e+00 9.74646136e+01 -16.1716 -11.9320 -7.4361 -0.0006 0.0001 0.0006 73.1027 81.6254 128.6071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.0345 81.6023 128.6052 164.3705 169.4367 174.7025 188.2618 217.4996 235.4667 265.0778 274.5634 298.9277 304.7104 325.9000 380.7774 429.5569 455.0478 475.1259 488.9236 501.8414 533.5348 578.5329 641.6164 680.2202 721.2866 754.7517 795.8776 821.8002 845.1061 879.6255 930.0924 943.4310 953.2405 957.6302 974.8578 995.9587 1024.7483 1039.1787 1041.3377 1049.4653 1076.3608 1096.7446 1146.4706 1171.3563 1178.7825 1196.7746 1203.4226 1211.2666 1259.2472 1260.2175 1298.9142 1314.6016 1331.6843 1347.3052 1356.1766 1362.4759 1377.4566 1389.4059 1396.9163 1399.2505 1413.9792 1456.3685 1466.9521 1467.5760 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