Gaussian 09 GINC-KIMIK2133 CBGUSER 000052873 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:18,17,13,12,9,7,8,10,15,11,14,6,5,16,4,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33O1OO1C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;;s6;s7s9;s11;s10;s1s11s15;s8;s12s17;s2s3s14;s7;s8;s9;s10;s11;s11;s12;s13;s14;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1094.inp" -scrdir="/scratch/" chk=000052873.chk nprocshared=8 mem=31GB #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 000052873 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 13 14 14 14 15 15 17 17 18 16 19 33 19 5 6 8 7 10 9 12 13 20 17 21 13 22 15 23 14 16 24 25 18 26 27 19 28 29 16 30 18 31 32 1.228 1.3581 0.981 1.2216 1.4043 1.4153 1.4045 1.3952 1.4617 1.4044 1.4044 1.3917 1.0878 1.3951 1.0873 1.3951 1.0879 1.3473 1.0874 1.5271 1.5212 1.0967 1.0965 1.3951 1.0882 1.0862 1.5102 1.0959 1.0963 1.4932 1.085 1.3917 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 6 4 4 7 4 4 9 5 5 13 4 4 17 6 6 13 5 5 15 14 14 14 16 16 24 6 6 18 7 7 9 11 11 11 19 19 28 10 10 16 1 1 11 8 8 18 12 12 17 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 33 6 8 8 7 10 10 9 12 12 13 20 20 17 21 21 13 22 22 15 23 23 16 24 25 24 25 25 18 26 26 9 27 27 19 28 29 28 29 29 16 30 30 11 15 15 18 31 31 17 32 32 3 14 14 111.8771 119.2753 121.4466 119.2781 120.6801 122.8971 116.4228 119.2782 119.2686 121.4532 120.0424 121.1245 118.8331 120.6745 121.9322 117.393 120.6745 120.5368 118.7887 125.0196 114.3409 120.6393 113.2052 109.5462 109.556 108.0851 108.2331 108.0776 120.6855 120.5274 118.7871 120.0496 120.0243 119.9261 112.6292 109.7433 109.507 108.2919 108.1136 108.4553 120.8692 121.4995 117.6304 122.9488 121.7207 115.3295 120.0496 119.9686 119.9818 120.0437 119.9453 120.0111 123.708 109.9892 126.3008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 12 12 4 4 9 9 5 5 20 20 4 4 21 21 6 6 22 22 5 5 23 23 16 16 16 24 24 24 25 25 25 14 14 24 24 25 25 6 6 26 26 11 11 28 28 29 29 10 10 30 30 8 8 31 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 16 16 16 16 18 18 18 18 3 14 7 10 7 10 9 12 9 12 17 21 17 21 13 20 13 20 15 23 15 23 13 22 13 22 18 26 18 26 9 27 9 27 18 31 18 31 7 27 7 27 16 30 16 30 19 28 29 19 28 29 19 28 29 1 15 1 15 1 15 17 32 17 32 2 3 2 3 2 3 1 11 1 11 12 32 12 32 -0.1863 -179.7101 -0.005 179.9984 -179.9991 0.0043 0.0095 179.9968 -179.9962 -0.0089 179.9999 -0.182 0.0057 179.8239 0.0003 -179.931 179.9971 0.0658 -91.2087 88.9695 88.7946 -91.0272 -0.0095 179.9905 -179.9965 0.0035 0.0076 -179.9969 179.9946 -0.0099 -0.0002 -179.9814 179.9327 -0.0486 -0.001 179.9507 -179.8272 0.1245 0.0049 179.9861 -179.9951 -0.0138 -179.5263 0.116 0.2851 179.9273 177.6526 -61.6245 57.3199 56.9481 177.671 -63.3846 -61.447 59.2759 178.2203 1.0575 -179.3093 122.5868 -57.7801 -120.5884 59.0448 -0.0029 -179.9895 -179.9985 0.015 -176.8011 3.6904 61.6479 -117.8606 -55.67 124.8214 -0.9881 179.3738 179.3562 -0.2819 -0.0004 179.9861 -179.9521 0.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8418 LenP2D= 27296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.32D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00090 0.00200 0.00426 0.00756 0.01693 0.01890 0.01952 0.01996 0.02027 0.02052 0.02085 0.02091 0.02097 0.02107 0.02157 0.02166 0.02169 0.02173 0.02185 0.02247 0.02306 0.02459 0.02715 0.03408 0.03651 0.04025 0.04395 0.05246 0.05359 0.09274 0.09499 0.12756 0.13008 0.13118 0.13943 0.15180 0.15768 0.15978 0.16001 0.16005 0.16034 0.16222 0.16592 0.20466 0.20990 0.21793 0.22029 0.22073 0.22208 0.22468 0.22510 0.23606 0.24356 0.24387 0.25161 0.25795 0.26651 0.29003 0.30173 0.30345 0.31493 0.32810 0.33869 0.34014 0.34138 0.34201 0.35007 0.35053 0.35129 0.35188 0.35239 0.35259 0.35286 0.35523 0.35805 0.37617 0.40026 0.41695 0.43014 0.43681 0.44053 0.45460 0.45633 0.45879 0.46349 0.47576 0.49044 0.49809 0.51667 0.56545 0.87503 0.90162 RFO step: Lambda=-7.36432887D-09. 1 2 3 0.00124058 0.00000122 0.00000000 0.00000104 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.40373 2.65121 1.88216 2.36652 2.75577 2.74556 2.71277 2.66962 2.77085 2.70564 2.71162 2.68249 2.06888 2.64102 2.06594 2.64194 2.07195 2.59479 2.07379 2.90138 2.89542 2.09251 2.09843 2.63485 2.07200 2.06915 2.85759 2.09596 2.08536 2.80261 2.07320 2.70113 2.07002 2.06954 1.90292 2.07508 2.15465 2.05346 2.07077 2.10412 2.10829 2.09057 2.09058 2.10204 2.12979 2.08492 2.06848 2.11742 2.09916 2.06661 2.10488 2.07507 2.10324 2.23293 2.06195 1.98831 1.96798 1.94461 1.90943 1.91010 1.88801 1.83838 2.11056 2.06931 2.10331 2.09528 2.08779 2.10011 1.96411 1.89899 1.95839 1.89471 1.90598 1.83629 2.11056 2.13524 2.03738 2.11721 2.13914 2.02657 2.10690 2.08883 2.08746 2.08745 2.10370 2.09204 2.12310 1.94171 2.21817 0.02368 -3.09738 0.00023 3.13994 3.14150 -0.00197 0.00063 -3.14098 -3.14066 0.00092 3.14096 -0.00049 -0.00096 3.14078 -0.00102 3.13788 -3.14073 -0.00182 3.12829 -0.01321 -0.01522 3.12646 -0.00074 3.14144 3.14086 -0.00015 -0.00039 3.14122 3.14119 -0.00038 0.00094 3.14141 -3.13799 0.00248 0.00045 -3.14091 -3.14128 0.00055 -0.00003 -3.14050 3.14097 0.00050 3.13776 -0.00171 -0.00392 3.13979 -2.71783 -0.61729 1.40732 1.40951 -2.77315 -0.74853 -0.61608 1.48445 -2.77412 0.20120 -2.96429 2.37607 -0.78942 -1.91278 1.20491 -0.00014 3.14154 3.14143 -0.00008 -2.83658 0.32692 1.34360 -1.77608 -0.64969 2.51381 -0.00357 -3.12094 3.13602 0.01865 0.00012 -3.14156 3.14147 -0.00020 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00005 -0.00002 0.00000 -0.00005 0.00004 -0.00003 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00002 0.00002 0.00004 0.00005 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00006 0.00002 0.00003 0.00010 0.00006 0.00013 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00009 -0.00004 0.00036 0.00037 0.00044 0.00045 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00006 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00002 0.00008 0.00001 0.00007 0.00054 0.00050 0.00051 0.00050 0.00046 0.00047 0.00046 0.00042 0.00043 0.00037 0.00046 0.00039 0.00048 0.00046 0.00055 0.00001 0.00000 0.00001 0.00000 0.00041 0.00049 0.00049 0.00058 0.00040 0.00049 0.00015 0.00006 0.00009 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00006 0.00003 -0.00006 0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00004 -0.00003 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00012 0.00007 0.00006 0.00018 0.00014 0.00026 -0.00008 -0.00005 -0.00015 -0.00013 0.00003 0.00010 0.00011 0.00019 0.00000 0.00016 -0.00011 0.00004 0.00042 0.00052 0.00054 0.00064 0.00003 0.00000 0.00001 -0.00002 0.00007 0.00003 0.00009 0.00006 -0.00005 0.00000 -0.00020 -0.00015 -0.00002 -0.00001 -0.00010 -0.00008 0.00003 -0.00002 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-0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00006 0.00010 0.00009 0.00027 0.00020 0.00039 -0.00009 -0.00005 -0.00020 -0.00016 0.00002 0.00011 0.00013 0.00023 -0.00001 0.00019 -0.00020 0.00000 0.00079 0.00089 0.00098 0.00108 0.00002 -0.00001 -0.00002 -0.00005 0.00008 0.00005 0.00012 0.00008 -0.00006 0.00002 -0.00026 -0.00018 -0.00002 0.00001 -0.00011 -0.00009 0.00006 -0.00003 0.00009 0.00000 0.00022 0.00025 0.00012 0.00015 0.00065 0.00058 0.00059 0.00052 0.00045 0.00045 0.00050 0.00043 0.00043 0.00103 0.00089 0.00111 0.00098 0.00123 0.00109 0.00003 0.00000 0.00007 0.00003 0.00026 0.00029 0.00040 0.00043 0.00026 0.00030 0.00011 0.00025 0.00008 0.00022 -0.00006 -0.00003 -0.00009 -0.00006 2.40376 2.65121 1.88216 2.36653 2.75575 2.74553 2.71280 2.66961 2.77090 2.70565 2.71163 2.68252 2.06888 2.64101 2.06594 2.64193 2.07195 2.59479 2.07380 2.90144 2.89543 2.09249 2.09843 2.63485 2.07200 2.06915 2.85756 2.09597 2.08535 2.80258 2.07320 2.70115 2.07002 2.06955 1.90294 2.07511 2.15459 2.05349 2.07078 2.10411 2.10829 2.09055 2.09057 2.10207 2.12976 2.08495 2.06848 2.11740 2.09912 2.06666 2.10487 2.07508 2.10323 2.23286 2.06193 1.98839 1.96790 1.94465 1.90932 1.91023 1.88798 1.83844 2.11056 2.06933 2.10330 2.09530 2.08778 2.10011 1.96411 1.89887 1.95836 1.89472 1.90605 1.83637 2.11058 2.13518 2.03742 2.11716 2.13910 2.02666 2.10689 2.08886 2.08744 2.08747 2.10368 2.09203 2.12309 1.94171 2.21818 0.02374 -3.09729 0.00032 3.14022 -3.14148 -0.00159 0.00054 -3.14103 -3.14086 0.00076 3.14097 -0.00038 -0.00082 3.14101 -0.00103 3.13808 -3.14093 -0.00182 3.12908 -0.01232 -0.01425 3.12754 -0.00072 3.14143 3.14084 -0.00019 -0.00031 3.14127 3.14131 -0.00030 0.00087 3.14144 -3.13826 0.00230 0.00043 -3.14090 -3.14140 0.00046 0.00003 -3.14052 3.14106 0.00050 3.13797 -0.00147 -0.00381 3.13994 -2.71717 -0.61671 1.40791 1.41002 -2.77270 -0.74808 -0.61558 1.48488 -2.77368 0.20223 -2.96340 2.37718 -0.78845 -1.91155 1.20600 -0.00010 3.14154 3.14150 -0.00005 -2.83633 0.32721 1.34400 -1.77565 -0.64942 2.51411 -0.00346 -3.12069 3.13610 0.01887 0.00005 -3.14159 3.14138 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.007109 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.905797e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 13 14 14 14 15 15 17 17 18 16 19 33 19 5 6 8 7 10 9 12 13 20 17 21 13 22 15 23 14 16 24 25 18 26 27 19 28 29 16 30 18 31 32 1.272 1.403 0.996 1.2523 1.4583 1.4529 1.4355 1.4127 1.4663 1.4318 1.4349 1.4195 1.0948 1.3976 1.0933 1.3981 1.0964 1.3731 1.0974 1.5353 1.5322 1.1073 1.1104 1.3943 1.0965 1.0949 1.5122 1.1091 1.1035 1.4831 1.0971 1.4294 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 5 5 6 4 4 7 4 4 9 5 5 13 4 4 17 6 6 13 5 5 15 14 14 14 16 16 24 6 6 18 7 7 9 11 11 11 19 19 28 10 10 16 1 1 11 8 8 18 12 12 17 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 33 6 8 8 7 10 10 9 12 12 13 20 20 17 21 21 13 22 22 15 23 23 16 24 25 24 25 25 18 26 26 9 27 27 19 28 29 28 29 29 16 30 30 11 15 15 18 31 31 17 32 32 3 14 14 109.0295 118.8935 123.4521 117.6544 118.6465 120.5574 120.796 119.7807 119.7813 120.438 122.0279 119.4569 118.515 121.3192 120.2728 118.4079 120.6005 118.8927 120.5067 127.9372 118.1408 113.922 112.7568 111.4181 109.4021 109.4409 108.1749 105.3316 120.9265 118.5625 120.511 120.0509 119.6215 120.3276 112.5351 108.8041 112.2077 108.5588 109.2046 105.2118 120.9263 122.3405 116.7331 121.3072 122.5639 116.114 120.7165 119.681 119.6025 119.6021 120.533 119.865 121.6445 111.2517 127.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 12 12 4 4 9 9 5 5 20 20 4 4 21 21 6 6 22 22 5 5 23 23 16 16 16 24 24 24 25 25 25 14 14 24 24 25 25 6 6 26 26 11 11 28 28 29 29 10 10 30 30 8 8 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 19 19 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 16 16 16 16 18 18 18 3 14 7 10 7 10 9 12 9 12 17 21 17 21 13 20 13 20 15 23 15 23 13 22 13 22 18 26 18 26 9 27 9 27 18 31 18 31 7 27 7 27 16 30 16 30 19 28 29 19 28 29 19 28 29 1 15 1 15 1 15 17 32 17 32 2 3 2 3 2 3 1 11 1 11 12 32 12 1.3569 -177.4671 0.0133 179.9054 -180.0051 -0.113 0.0359 -179.9646 -179.9467 0.0528 179.9635 -0.0283 -0.0547 179.9535 -0.0585 179.7876 -179.9503 -0.1043 179.238 -0.7566 -0.8723 179.1331 -0.0422 179.9911 179.9583 -0.0083 -0.0226 179.9788 179.9769 -0.0218 0.0536 179.9896 -179.7939 0.1421 0.0258 -179.9607 -179.9823 0.0313 -0.0017 -179.9372 179.9644 0.0288 179.7804 -0.0981 -0.2249 179.8966 -155.7199 -35.3683 80.6337 80.7587 -158.8896 -42.8876 -35.2988 85.0529 -158.9451 11.5279 -169.8413 136.1385 -45.2307 -109.5944 69.0364 -0.0078 179.997 179.9908 -0.0044 -162.5243 18.7309 76.9828 -101.7621 -37.2244 144.0308 -0.2045 -178.8164 179.6805 1.0686 0.0067 -179.9981 179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,17,13,12,9,7,8,10,15,11,14,6,5,16,4,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33O1OO1C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;;s6;s7s9;s11;s10;s1s11s15;s8;s12s17;s2s3s14;s7;s8;s9;s10;s11;s11;s12;s13;s14;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.046719 0.000000 5.054705 2.275607 0.000000 5.191790 9.514940 8.453421 0.000000 4.293633 8.694919 7.718122 1.404308 0.000000 6.559557 10.825480 9.639158 1.415277 2.432874 0.000000 5.070771 9.319005 8.291728 2.432685 1.395167 2.808476 0.000000 5.075784 9.245723 8.271535 1.404470 2.450008 2.433049 3.723843 0.000000 7.078658 11.319471 10.091805 2.432950 2.788792 1.404354 2.414075 3.712238 0.000000 2.832428 7.360916 6.599521 2.517640 1.461726 3.796648 2.428605 2.931081 4.248602 0.000000 2.419498 3.711130 2.853860 5.861212 5.038446 7.135980 5.718665 5.755857 7.618071 3.800910 0.000000 7.578596 11.747831 10.521060 2.432909 3.712068 1.404444 4.212848 2.788772 2.450105 4.950225 8.110385 0.000000 6.443447 10.632845 9.478889 2.808451 2.414015 2.432630 1.391701 4.212850 1.395136 3.720155 6.999711 3.723830 0.000000 2.815745 2.351053 2.440789 7.201466 6.365672 8.527177 7.047263 6.989402 9.033873 5.014549 1.527144 9.483679 8.376670 0.000000 2.380304 6.213116 5.283325 3.412970 2.492426 4.680199 3.297830 3.608255 5.140236 1.347309 2.547047 5.764444 4.578307 3.899705 0.000000 1.227972 4.894058 4.365257 4.752669 3.854900 6.086818 4.620839 4.708379 6.584613 2.471733 1.521211 7.117945 5.964302 2.544991 1.493233 0.000000 6.345610 10.318441 9.291248 2.432732 3.723739 2.808567 4.865360 1.395136 4.212850 4.326211 6.934172 2.413949 5.060465 8.136817 4.939072 5.988895 0.000000 7.488145 11.518855 10.364561 2.808537 4.212774 2.432787 5.060516 2.414075 3.723843 5.163118 8.023455 1.395073 4.865360 9.311968 5.871959 7.077278 1.391701 0.000000 4.315456 1.358133 1.221623 8.361198 7.564832 9.633380 8.187056 8.140207 10.116203 6.302408 2.527366 10.553349 9.462537 1.510186 5.073529 3.888895 9.218174 10.367580 0.000000 4.842941 8.926134 7.994899 3.424246 2.167677 3.896136 1.087819 4.613979 3.392040 2.635139 5.486746 5.300556 2.140184 6.726747 3.313402 4.438573 5.841931 6.125802 7.847592 0.000000 4.232450 8.341630 7.516480 2.184042 2.726117 3.433875 4.115231 1.087269 4.611691 2.619330 4.992200 3.875198 4.882548 6.112938 3.103194 3.944796 2.127057 3.380647 7.296241 4.828396 0.000000 8.164806 12.361117 11.068987 3.425519 3.876545 2.169887 3.391274 4.598733 1.087942 5.335717 8.658466 2.702606 2.142880 10.091129 6.205923 7.660011 4.863520 4.092100 11.140894 4.274869 5.567800 0.000000 2.546188 7.477554 7.039983 3.077780 2.151560 4.337978 2.998593 3.336982 4.800409 1.087362 4.186442 5.435962 4.263912 5.151089 2.119158 2.689980 4.681049 5.576905 6.562924 3.089444 2.902840 5.868377 0.000000 3.115181 3.986398 2.791543 6.078317 5.134276 7.241670 5.571456 6.195183 7.542986 4.045505 1.096684 8.301548 6.802902 2.157672 2.767765 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1.434929 4.272662 2.832013 2.488088 5.037637 8.863003 0.000000 6.642697 10.566603 9.281009 2.865643 2.477446 2.458131 1.419512 4.299615 1.398054 3.817138 6.827239 3.767658 0.000000 2.817450 2.406846 2.477718 7.558773 6.412242 8.881823 6.876825 7.666333 9.177518 5.033998 1.535342 10.052849 8.286491 0.000000 2.418311 6.263968 5.318309 3.844882 2.551660 5.055789 3.036590 4.363415 5.281042 1.373106 2.558812 6.323446 4.455866 3.900238 0.000000 1.271997 4.954720 4.312694 5.012052 3.888482 6.339496 4.516481 5.201733 6.705296 2.485580 1.532192 7.508326 5.934771 2.554374 1.483075 0.000000 6.253843 11.335611 10.764908 2.469757 3.821987 2.837867 4.937918 1.397568 4.269619 4.393227 8.062399 2.440527 5.127474 8.979706 5.760807 6.557595 0.000000 7.460755 12.490586 11.778919 2.873884 4.331473 2.461626 5.133340 2.457048 3.766117 5.257731 9.063093 1.394303 4.919495 10.102746 6.620841 7.607496 1.429379 0.000000 4.218832 1.402960 1.252308 8.840138 7.621413 10.117422 7.929951 9.027448 10.302179 6.303073 2.534465 11.336754 9.310754 1.512169 5.076224 3.856913 10.356172 11.449247 0.000000 5.114305 8.501291 7.168363 3.465563 2.171518 3.932284 1.094804 4.710647 3.420475 2.719099 4.799717 5.367146 2.167352 6.302141 2.715154 4.158667 5.926317 6.208683 7.230285 0.000000 4.113378 9.203011 8.720298 2.199613 2.803812 3.472562 4.201100 1.093250 4.686178 2.672758 6.035401 3.924738 4.972648 6.864645 3.942643 4.508224 2.145267 3.436402 8.252689 4.929723 0.000000 8.301606 12.586614 11.365542 3.483093 3.965264 2.183822 3.439229 4.653422 1.096427 5.431393 8.842504 2.702722 2.170943 10.250193 6.357387 7.792358 4.892027 4.092943 11.352122 4.328234 5.628101 0.000000 2.455819 7.429430 6.838257 2.740469 2.207275 4.184770 3.476470 2.624094 4.957670 1.097404 4.109376 5.140813 4.681643 5.045959 2.076475 2.594297 3.964443 5.063008 6.405754 3.806532 1.941236 6.037395 0.000000 3.235760 4.102747 3.284028 6.504954 5.163818 7.645725 5.264663 6.990408 7.665657 4.058486 1.107306 8.953943 6.605349 2.196600 2.725004 2.168666 8.375784 9.276440 2.982874 4.511895 6.443905 8.683358 4.523888 0.000000 3.084224 3.994273 2.501053 6.616976 5.318033 7.793983 5.501573 7.029925 7.873009 4.156004 1.110443 9.073637 6.854214 2.173266 2.879041 2.154553 8.402450 9.343802 2.613240 4.797543 6.437675 8.901347 4.528143 1.763359 0.000000 8.637008 13.431632 12.460818 3.483238 4.687952 2.183054 4.890301 3.928413 2.698190 5.997202 9.788090 1.096458 4.091830 11.027856 7.232160 8.481561 3.441635 2.167637 12.283377 5.962425 5.021194 2.447776 6.185211 9.821012 9.961770 0.000000 7.411753 10.971813 9.564839 3.960494 3.458908 3.452912 2.179538 5.394553 2.167807 4.682259 7.282704 4.653434 1.094945 8.783767 5.099083 6.576367 6.195606 5.891835 9.694966 2.483377 6.052615 2.507530 5.627942 6.946740 7.233126 4.791224 0.000000 2.395429 2.798284 3.065670 7.470491 6.464991 8.856692 7.120485 7.390450 9.304915 5.021034 2.164544 9.933369 8.539192 1.109132 4.088032 2.618625 8.639141 9.846116 2.141134 6.682256 6.497134 10.394884 4.813745 3.075955 2.669299 10.951463 9.140284 0.000000 3.154908 2.511503 3.269251 7.822827 6.720690 9.145297 7.211298 7.886455 9.467102 5.358456 2.203587 10.287545 8.604975 1.103523 4.295208 3.007973 9.170524 10.305784 2.145283 6.666101 7.072151 10.534717 5.325889 2.473377 3.086517 11.265578 9.112333 1.757906 0.000000 3.360386 6.399854 5.199370 4.307811 2.870644 5.307798 2.812267 5.093539 5.233886 2.168121 2.680489 6.676204 4.174791 4.182153 1.097092 2.206117 6.477801 7.172949 5.144302 2.121151 4.839932 6.251250 3.083673 2.502373 2.800612 7.480989 4.604346 4.603900 4.597763 0.000000 6.463584 11.549508 11.141237 3.458246 4.706543 3.933270 5.917538 2.160843 5.365015 5.035347 8.490831 3.428945 6.198894 9.257391 6.362805 6.960876 1.095410 2.188595 10.655420 6.859194 2.460112 5.968947 4.400814 8.890830 8.876039 4.343494 7.274575 8.806408 9.416362 7.186148 0.000000 8.420042 13.483094 12.818957 3.968941 5.426625 3.457361 6.201619 3.443286 4.652687 6.326495 10.110883 2.166786 5.892988 11.108200 7.694588 8.637665 2.191229 1.095155 12.468249 7.283748 4.328483 4.793424 6.067323 10.343990 10.399873 2.507356 6.813989 10.807469 11.294175 8.265352 2.515831 0.000000 5.977652 0.995997 2.388100 10.778154 9.576381 12.070540 9.878177 10.903762 12.259645 8.241834 4.480879 13.275624 11.251325 3.271623 7.029376 5.772131 12.206218 13.343347 1.967621 9.149243 10.078683 13.306746 8.282490 4.788791 4.536935 14.233013 11.599505 3.657314 3.472201 7.078819 12.437118 14.345092 0.000000 1.0740712 0.1164794 0.1061798 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= 209 209 209 210 210 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8272 LenP2D= 26748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.09D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.312945915794 -842.305634009490 0.007311906304 -842.562267767049 -0.256633757559 -842.420295563473 0.141972203576 -842.654714200272 -0.234418636799 -842.673910713325 -0.019196513053 -842.675175911903 -0.001265198578 -842.675362683896 -0.000186771993 -842.675375501475 -0.000012817579 -842.675378581471 -0.000003079996 -842.675335623954 0.000042957517 -842.675335571433 0.000000052522 -842.675335978360 -0.000000406928 -842.675336079751 -0.000000101390 -842.675336114076 -0.000000034325 -842.675336114840 -0.000000000764 -842.675336115007 -0.000000000168 -842.675336115009 -0.000000000002 -842.675336115010 -0.000000000001 -842.675336115 19 8.397524811466e+02 -4.440185557059e+03 1.520503277053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61271253e-01 9.35450008e-03 -4.52703327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009841595 -0.000924332 0.053153502 0.020698466 0.000328427 0.021764835 -0.001411583 0.002645284 -0.047093727 0.007527075 0.005085156 0.004438378 0.011831833 -0.024608251 -0.004908950 -0.010252186 -0.003186204 -0.003604578 0.013691174 -0.000284115 0.004801545 0.002282273 0.026202723 0.004545935 -0.004312676 -0.022889573 -0.004651641 -0.003847788 0.005845202 0.006707216 0.004258200 0.000302133 0.004741344 -0.013024427 0.018879664 -0.002180939 -0.024658800 -0.002636849 -0.008544253 -0.004736088 -0.002348215 -0.003459169 0.011694921 0.000264416 0.001378686 -0.008142484 0.000908724 -0.044273096 0.022385444 0.003384129 0.008581503 -0.023823523 -0.005899190 -0.009415072 -0.022591351 -0.002839655 0.028414505 0.005570819 -0.001368036 0.001559807 0.006277486 -0.003568869 0.001359175 -0.005820545 0.001319215 -0.001912953 0.008862074 0.001557423 0.009430447 -0.001647779 -0.002465002 -0.008035074 -0.002631118 0.002735924 -0.007884195 -0.004461720 -0.003692365 -0.002120530 -0.001776587 -0.005839922 -0.001507336 0.001834434 0.001482935 0.007366063 0.002027559 -0.000791667 0.007427070 -0.001994702 0.000583583 -0.008380915 0.002049676 0.005783437 0.001616314 -0.004589898 0.004490136 -0.001044093 0.008890227 0.001543731 -0.008269802 0.053153502 0.012574817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.700099082001 -842.700504389305 -0.000405307304 -842.700506268420 -0.000001879115 -842.700625145695 -0.000118877275 -842.700610601997 0.000014543697 -842.700625948316 -0.000015346318 -842.700626796241 -0.000000847926 -842.700626832113 -0.000000035872 -842.700626838529 -0.000000006416 -842.700626838912 -0.000000000382 -842.700626838946 -0.000000000035 -842.700626838954 -0.000000000007 -842.700626839 12 8.385521713795e+02 -4.389529379196e+03 1.495859044786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811189 -18.768353 -18.750930 -10.039700 -9.987338 -9.935583 -9.934347 -9.930894 -9.929605 -9.923784 -9.923585 -9.921980 -9.918790 -9.918470 -9.918064 -9.916834 -9.916271 -9.916167 -9.911957 -1.017277 -0.943700 -0.936684 -0.810496 -0.764240 -0.741582 -0.731113 -0.702767 -0.685902 -0.666910 -0.641745 -0.594104 -0.571876 -0.568034 -0.545278 -0.515954 -0.485814 -0.474331 -0.465151 -0.456081 -0.452361 -0.439754 -0.417942 -0.415751 -0.408765 -0.397201 -0.390267 -0.387064 -0.377848 -0.373133 -0.365989 -0.362137 -0.346335 -0.342322 -0.335684 -0.333713 -0.322790 -0.312747 -0.307915 -0.304161 -0.300607 -0.286055 -0.277129 -0.243613 -0.236659 -0.235838 -0.204719 -0.201797 -0.116894 -0.070205 -0.055109 -0.051100 -0.020600 0.016939 0.037982 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13254 0.85917 0.97483 0.87116 1.33648 1.04522 0.98288 0.46535 0.23038 0.34795 1.13238 0.85936 0.95574 0.88952 0.98835 1.25291 1.19989 0.20378 0.49835 0.43344 1.13254 0.85917 0.97725 0.85225 1.30506 1.02404 1.04562 0.45983 0.34653 0.24172 1.17436 0.81374 0.75126 0.49634 0.90986 0.90108 0.78469 -0.16527 -0.05048 0.17876 1.17435 0.81382 0.75214 0.44904 0.90442 0.90314 0.79631 -0.16936 -0.14162 0.17238 1.17436 0.81382 0.75514 0.45107 0.91560 0.90378 0.78690 -0.29927 -0.07568 0.16716 1.17438 0.81398 0.75289 0.57100 0.93670 0.90519 0.76768 0.14254 0.11479 0.21779 1.17436 0.81399 0.75168 0.54989 0.94667 0.89440 0.77733 0.15294 0.08462 0.22294 1.17440 0.81399 0.75582 0.56279 0.94462 0.89711 0.76346 0.20139 0.10217 0.22208 1.17442 0.81383 0.75901 0.56646 0.92427 0.93933 0.72729 -0.02364 0.15888 0.20137 1.17423 0.81417 0.72249 0.66713 0.85804 0.90357 0.92890 0.07924 0.17427 0.20940 1.17438 0.81400 0.75332 0.55579 0.92621 0.90880 0.77697 0.13962 0.13975 0.23473 1.17439 0.81409 0.75219 0.53732 0.91460 0.92174 0.77804 -0.02734 0.16329 0.23423 1.17420 0.81422 0.72507 0.64367 0.84341 0.93837 0.92039 0.05978 0.19113 0.17709 1.17436 0.81393 0.74810 0.56334 0.91092 0.91161 0.79637 0.01745 0.13914 0.24701 1.17464 0.81384 0.78850 0.35847 0.93646 0.83391 0.68587 0.04116 0.02574 0.15765 1.17442 0.81409 0.75469 0.54045 0.91204 0.92011 0.77024 -0.02530 0.16503 0.23192 1.17441 0.81413 0.75460 0.53702 0.92808 0.90695 0.77183 0.09179 0.05056 0.21399 1.17472 0.81395 0.81074 0.24736 0.85703 0.73017 0.82265 0.09281 0.16192 0.10480 0.51810 0.25379 0.51798 0.24907 0.51526 0.24183 0.51260 0.23462 0.50933 0.25103 0.50035 0.22650 0.51567 0.24418 0.51559 0.25182 0.49684 0.21299 0.50650 0.23495 0.51604 0.26599 0.51552 0.25164 0.51557 0.25142 0.47336 0.15050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.245975 -0.413724 -0.244014 0.205653 0.345369 0.407114 -0.396941 -0.368830 -0.437828 -0.241231 -0.531428 -0.423573 -0.262553 -0.487323 -0.322220 0.183757 -0.257694 -0.243370 0.183843 0.228110 0.232949 0.242914 0.252781 0.239640 0.273145 0.240148 0.232587 0.290175 0.258554 0.217966 0.232847 0.233013 0.376140 0.00000 -1.16602549e+00 -7.58454418e-01 9.22845242e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9637 -1.9278 0.2346 3.5433 -90.9049 -104.1129 -118.6259 -3.6485 4.6049 1.5990 13.6430 0.4350 -14.0780 -3.6485 4.6049 1.5990 -5.9880 -22.0215 26.9257 -44.2137 -2.1255 24.3412 -19.6179 -5.3343 6.6350 -39.4882 -8556.8945 -1079.2161 -376.5674 253.2761 129.8352 256.9497 -147.3550 86.5149 -221.8018 -1929.7008 -2125.9823 -254.6748 -110.9897 8.6498 129.0796 0 -842.7006268 3.887E-9 9.345E-6 10.1432361,0.3234332,-10.4666692,-2.7125464,3.4236479,1.1888099 C01 [X(C16H14O3)] -1.1660255 -0.7584544 0.0922845 @ -0.000000189 0.000032075 0.000002956 0.000006059 0.000001314 0.000004424 0.000005169 0.000000827 -0.000003136 -0.000011036 -0.000022546 -0.000003641 -0.000019792 -0.000008198 -0.000004413 0.000007258 0.000007506 0.000002954 0.000021024 0.000007876 -0.000001324 0.000000093 0.000015097 0.000007134 0.000003460 -0.000007568 -0.000005144 0.000022753 0.000008216 0.000001072 -0.000022017 -0.000014050 -0.000009705 -0.000001187 -0.000002786 0.000001523 -0.000013755 0.000002564 -0.000000461 0.000025221 0.000015346 0.000016074 -0.000002860 0.000009751 0.000002552 0.000002905 -0.000040358 0.000002606 0.000008222 -0.000001460 0.000002982 -0.000001216 -0.000005668 -0.000000504 -0.000018823 0.000000618 -0.000007289 -0.000001867 -0.000002208 -0.000000665 0.000000243 -0.000003492 -0.000000630 0.000000776 -0.000001397 -0.000002119 -0.000003862 0.000000667 0.000001769 0.000004590 0.000001199 -0.000007625 0.000006713 0.000006121 0.000004134 -0.000001517 0.000000960 0.000001053 0.000001523 -0.000000986 -0.000004960 -0.000001764 0.000000869 -0.000001832 -0.000006984 -0.000001565 -0.000001283 -0.000004550 0.000000246 -0.000002444 -0.000003406 -0.000001222 0.000003297 -0.000003280 -0.000002335 0.000002611 0.000002095 0.000004587 0.000000033 240.16939999999988 AuxInfo=1/0/N:18,17,13,12,9,7,8,10,15,11,14,6,5,16,4,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33O1OO1C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;;s6;s7s9;s11;s10;s1s11s15;s8;s12s17;s2s3s14;s7;s8;s9;s10;s11;s11;s12;s13;s14;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000052873 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,17,13,12,9,7,8,10,15,11,14,6,5,16,4,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33O1OO1C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;;s6;s7s9;s11;s10;s1s11s15;s8;s12s17;s2s3s14;s7;s8;s9;s10;s11;s11;s12;s13;s14;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4758.inp" -scrdir="/scratch/" chk=000052873-Freq.chk nprocshared=8 mem=31GB #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 000052873 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000029 0.123699 0.030075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.392159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.4175577466 218 512 218 67 67 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,17,13,12,9,7,8,10,15,11,14,6,5,16,4,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33O1OO1C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;;s6;s7s9;s11;s10;s1s11s15;s8;s12s17;s2s3s14;s7;s8;s9;s10;s11;s11;s12;s13;s14;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.097737 0.000000 4.874344 2.319509 0.000000 5.172148 9.964197 9.093513 0.000000 4.338064 8.799073 7.808343 1.458291 0.000000 6.596208 11.280200 10.292187 1.452888 2.506984 0.000000 5.260729 9.175557 7.954003 2.469334 1.412701 2.837740 0.000000 5.003731 10.044838 9.413410 1.435538 2.548598 2.471384 3.808945 0.000000 7.205541 11.526608 10.351250 2.495437 2.868841 1.431761 2.440732 3.785753 0.000000 2.875355 7.435922 6.597262 2.539831 1.466270 3.855898 2.503341 2.995775 4.334968 0.000000 2.447659 3.750408 2.912323 6.370250 5.110336 7.613929 5.430509 6.691473 7.786690 3.836445 0.000000 7.596573 12.458901 11.562412 2.498179 3.820938 1.434929 4.272661 2.832012 2.488088 5.037636 8.863003 0.000000 6.642698 10.566603 9.281009 2.865643 2.477446 2.458130 1.419512 4.299615 1.398054 3.817138 6.827239 3.767658 0.000000 2.817451 2.406845 2.477718 7.558774 6.412242 8.881823 6.876826 7.666334 9.177519 5.033999 1.535343 10.052849 8.286492 0.000000 2.418312 6.263967 5.318309 3.844883 2.551660 5.055788 3.036590 4.363415 5.281042 1.373106 2.558812 6.323446 4.455866 3.900238 0.000000 1.271997 4.954720 4.312694 5.012052 3.888482 6.339496 4.516481 5.201734 6.705296 2.485580 1.532192 7.508326 5.934771 2.554374 1.483075 0.000000 6.253843 11.335610 10.764908 2.469757 3.821986 2.837868 4.937918 1.397568 4.269620 4.393226 8.062399 2.440527 5.127473 8.979706 5.760807 6.557595 0.000000 7.460755 12.490586 11.778919 2.873883 4.331473 2.461626 5.133339 2.457048 3.766116 5.257731 9.063093 1.394303 4.919494 10.102747 6.620841 7.607496 1.429379 0.000000 4.218832 1.402960 1.252308 8.840138 7.621413 10.117422 7.929951 9.027448 10.302179 6.303074 2.534465 11.336754 9.310754 1.512169 5.076223 3.856913 10.356172 11.449247 0.000000 5.114306 8.501290 7.168363 3.465563 2.171518 3.932283 1.094804 4.710646 3.420475 2.719099 4.799717 5.367145 2.167352 6.302141 2.715154 4.158667 5.926316 6.208683 7.230285 0.000000 4.113379 9.203010 8.720298 2.199612 2.803812 3.472561 4.201099 1.093250 4.686177 2.672758 6.035401 3.924738 4.972647 6.864646 3.942643 4.508224 2.145266 3.436402 8.252689 4.929722 0.000000 8.301607 12.586614 11.365543 3.483093 3.965264 2.183822 3.439229 4.653422 1.096427 5.431393 8.842505 2.702721 2.170943 10.250194 6.357387 7.792359 4.892027 4.092942 11.352123 4.328234 5.628101 0.000000 2.455820 7.429429 6.838257 2.740469 2.207275 4.184770 3.476470 2.624094 4.957670 1.097404 4.109376 5.140812 4.681642 5.045959 2.076475 2.594297 3.964442 5.063008 6.405754 3.806532 1.941236 6.037395 0.000000 3.235760 4.102747 3.284029 6.504954 5.163819 7.645724 5.264663 6.990408 7.665657 4.058486 1.107306 8.953942 6.605349 2.196601 2.725003 2.168666 8.375783 9.276440 2.982874 4.511895 6.443905 8.683358 4.523888 0.000000 3.084225 3.994273 2.501053 6.616976 5.318034 7.793983 5.501573 7.029926 7.873009 4.156005 1.110443 9.073637 6.854214 2.173267 2.879041 2.154553 8.402450 9.343802 2.613240 4.797543 6.437675 8.901348 4.528143 1.763360 0.000000 8.637009 13.431632 12.460818 3.483238 4.687952 2.183054 4.890301 3.928413 2.698190 5.997202 9.788090 1.096458 4.091830 11.027857 7.232160 8.481561 3.441636 2.167637 12.283377 5.962425 5.021194 2.447775 6.185211 9.821012 9.961770 0.000000 7.411754 10.971813 9.564839 3.960494 3.458908 3.452912 2.179538 5.394554 2.167807 4.682259 7.282704 4.653434 1.094945 8.783767 5.099083 6.576368 6.195607 5.891835 9.694966 2.483377 6.052615 2.507530 5.627943 6.946740 7.233126 4.791224 0.000000 2.395429 2.798283 3.065670 7.470491 6.464991 8.856692 7.120485 7.390450 9.304915 5.021034 2.164544 9.933369 8.539192 1.109132 4.088032 2.618625 8.639141 9.846116 2.141134 6.682256 6.497134 10.394884 4.813745 3.075955 2.669299 10.951463 9.140285 0.000000 3.154907 2.511502 3.269252 7.822827 6.720691 9.145297 7.211298 7.886455 9.467102 5.358457 2.203588 10.287545 8.604975 1.103523 4.295208 3.007973 9.170523 10.305784 2.145283 6.666101 7.072151 10.534717 5.325889 2.473377 3.086517 11.265578 9.112333 1.757906 0.000000 3.360386 6.399854 5.199370 4.307812 2.870644 5.307797 2.812267 5.093539 5.233886 2.168121 2.680489 6.676203 4.174791 4.182153 1.097092 2.206117 6.477801 7.172949 5.144302 2.121151 4.839932 6.251250 3.083673 2.502373 2.800613 7.480989 4.604346 4.603900 4.597763 0.000000 6.463584 11.549507 11.141237 3.458246 4.706542 3.933270 5.917537 2.160842 5.365015 5.035346 8.490831 3.428945 6.198893 9.257391 6.362805 6.960875 1.095409 2.188596 10.655420 6.859194 2.460112 5.968946 4.400813 8.890829 8.876038 4.343494 7.274575 8.806408 9.416361 7.186147 0.000000 8.420042 13.483093 12.818957 3.968940 5.426624 3.457362 6.201619 3.443285 4.652687 6.326494 10.110882 2.166786 5.892988 11.108200 7.694587 8.637665 2.191229 1.095155 12.468248 7.283748 4.328482 4.793424 6.067323 10.343990 10.399873 2.507356 6.813990 10.807469 11.294174 8.265351 2.515831 0.000000 5.977651 0.995998 2.388099 10.778154 9.576381 12.070539 9.878177 10.903762 12.259645 8.241834 4.480879 13.275624 11.251325 3.271622 7.029376 5.772131 12.206217 13.343347 1.967621 9.149243 10.078683 13.306746 8.282490 4.788791 4.536935 14.233013 11.599505 3.657314 3.472201 7.078819 12.437117 14.345092 0.000000 C16H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,17,13,12,9,7,8,10,15,11,14,6,5,16,4,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33O1OO1C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;;s6;s7s9;s11;s10;s1s11s15;s8;s12s17;s2s3s14;s7;s8;s9;s10;s11;s11;s12;s13;s14;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0740713 0.1164794 0.1061798 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= 10153 NPrTT= 52444 LenC2= 8272 LenP2D= 26748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.09D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 204 205 205 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.358010001556 -842.463623718753 -0.105613717197 -842.539912404580 -0.076288685827 -842.045222743081 0.494689661500 -842.662642025414 -0.617419282333 -842.697681814291 -0.035039788877 -842.700425901105 -0.002744086814 -842.700684057243 -0.000258156138 -842.700729520569 -0.000045463326 -842.700734695191 -0.000005174622 -842.700599194088 0.000135501103 -842.700599126396 0.000000067692 -842.700599433121 -0.000000306724 -842.700599540647 -0.000000107526 -842.700599568785 -0.000000028138 -842.700599569301 -0.000000000517 -842.700599569460 -0.000000000159 -842.700599569470 -0.000000000010 -842.700599569 18 8.385522129435e+02 -4.389529518463e+03 1.495859148204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 4160749568 MDV= 3875660713 LenX= 3875660713 LenY= 3875612748 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185798. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.19D+03 2.84D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.93D+02 4.64D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.18D+00 8.57D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 6.72D-04 3.10D-03. 75 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.67D-07 4.32D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.50D-11 8.84D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 4.43D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.188 2.554 204.051 -4.284 0.309 84.836 637.163 -23.084 480.725 -11.219 5.263 141.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460.200S 2017-05-18T05:22:38.000+02:00 -18.81119 -18.76835 -18.75093 -10.03970 -9.98733 -9.93558 -9.93435 -9.93090 -9.92960 -9.92379 -9.92359 -9.92198 -9.91879 -9.91847 -9.91807 -9.91684 -9.91627 -9.91616 -9.91196 -1.01728 -0.94370 -0.93668 -0.81050 -0.76424 -0.74158 -0.73111 -0.70276 -0.68590 -0.66691 -0.64174 -0.59410 -0.57188 -0.56803 -0.54528 -0.51595 -0.48581 -0.47433 -0.46515 -0.45608 -0.45236 -0.43975 -0.41794 -0.41575 -0.40876 -0.39720 -0.39027 -0.38707 -0.37785 -0.37313 -0.36599 -0.36214 -0.34633 -0.34232 -0.33568 -0.33371 -0.32279 -0.31275 -0.30792 -0.30416 -0.30061 -0.28605 -0.27713 -0.24361 -0.23666 -0.23584 -0.20472 -0.20179 -0.11690 -0.07021 -0.05511 -0.05110 -0.02060 0.01694 0.03798 0.04822 0.07902 0.08825 0.08961 0.10143 0.11063 0.11683 0.11962 0.12713 0.12910 0.13838 0.14142 0.15235 0.16407 0.17301 0.17686 0.18074 0.18654 0.19101 0.19986 0.20975 0.21556 0.22376 0.22791 0.23581 0.24563 0.24734 0.26209 0.26732 0.26986 0.27332 0.28478 0.28614 0.29132 0.30492 0.30882 0.31591 0.31619 0.32505 0.33126 0.33368 0.33840 0.34996 0.35427 0.35729 0.36112 0.36676 0.37246 0.37352 0.38229 0.38533 0.38753 0.39779 0.39796 0.40730 0.41862 0.41901 0.42336 0.43422 0.45008 0.45742 0.46991 0.48100 0.48362 0.48804 0.49653 0.51622 0.51803 0.53384 0.55936 0.56616 0.57527 0.58236 0.60136 0.60514 0.62042 0.62616 0.63246 0.64530 0.65327 0.66384 0.71915 0.73068 0.74061 0.75200 0.76122 0.76705 0.79275 0.81056 0.81259 0.82988 0.83585 0.86754 0.88569 0.91643 0.92569 0.93441 0.94584 0.95106 0.95861 0.96232 0.98597 0.99868 1.01386 1.02238 1.04311 1.08150 1.11054 1.12957 1.15460 1.17535 1.19125 1.21048 1.21614 1.23522 1.27099 1.27913 1.37560 1.40566 1.42337 1.46753 1.49285 1.56402 1.65721 1.68292 22.25910 22.39203 22.45051 22.46439 22.53614 22.56100 22.57933 22.60281 22.61769 22.66013 22.66536 22.68099 22.72865 22.74998 22.75448 22.78559 41.44924 41.52427 41.54020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.245975 -0.413710 -0.244014 0.205592 0.345429 0.407246 -0.396981 -0.368870 -0.437870 -0.241157 -0.531414 -0.423673 -0.262551 -0.487378 -0.322252 0.183737 -0.257666 -0.243359 0.183844 0.228099 0.232994 0.242926 0.252789 0.239639 0.273155 0.240162 0.232580 0.290197 0.258566 0.217952 0.232834 0.232994 0.376134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.245975 -0.037577 -0.244014 0.205592 0.345429 0.407246 -0.168882 -0.135876 -0.194944 0.011632 -0.018620 -0.183511 -0.029971 0.061385 -0.104300 0.183737 -0.024831 -0.010365 0.183844 0.00000 -1.11920300e+00 7.29443042e-01 -3.98984408e-01 3.45188327e+02 2.55430355e+00 2.04051002e+02 -4.28404369e+00 3.08529449e-01 8.48362255e+01 -7.7060 -6.5595 -0.0004 0.0005 0.0007 2.8598 9.5683 23.9472 34.4818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0693 23.9239 34.4764 42.4478 62.9429 77.7784 123.6774 142.0722 161.1477 175.4787 182.0204 233.7959 277.3883 281.9536 363.2407 418.5806 432.5154 470.0801 481.2692 494.9032 510.5879 518.3013 538.6162 559.4858 586.6528 595.3306 643.4850 648.9081 673.7662 744.4301 744.8243 781.2294 783.9803 794.8611 815.7461 860.8115 870.3012 883.3437 890.8663 922.5899 937.2276 965.6069 985.7855 996.7758 1003.4698 1011.3545 1013.7714 1035.3901 1045.4256 1078.4889 1095.6927 1128.8706 1152.0642 1153.7992 1180.0248 1194.0374 1230.7782 1234.3062 1247.2077 1251.9551 1257.1448 1300.7211 1330.3279 1333.4563 1370.1003 1378.8882 1408.0339 1413.1546 1439.3468 1441.1935 1446.3349 1457.2797 1518.5827 1549.8563 1584.3016 1590.1659 1628.7268 1636.2778 1662.1248 2972.5814 2993.5699 3026.5900 3071.2695 3119.6458 3124.4876 3126.5973 3127.9852 3138.9534 3143.1522 3157.8885 3163.5453 3172.7179 3512.2706 6.0968 6.1816 5.1072 5.6277 4.2392 3.4358 4.4726 2.4850 3.6814 3.7641 6.1549 5.5249 3.3276 7.5830 5.0172 2.9125 4.2527 3.1423 3.5417 4.8238 2.3466 3.3176 3.9777 3.0785 3.6984 5.8717 1.9812 1.9267 5.4591 1.6111 2.8143 1.8218 5.4491 1.6971 1.6049 4.6406 1.8047 2.9538 2.2516 1.4476 4.0871 1.3933 1.3511 1.3704 1.4383 4.5014 1.7429 2.4721 2.9056 2.1506 2.1862 1.7854 1.3353 1.3690 1.1041 1.2411 1.2828 1.9595 1.7108 1.3678 1.6466 1.6244 2.0494 1.4972 2.1996 2.4497 2.5258 6.2233 1.1006 2.4377 1.1017 2.3586 3.5884 7.4928 7.3566 4.9933 6.2328 5.4454 8.0144 1.0624 1.0659 1.0957 1.0940 1.0924 1.0872 1.0864 1.0868 1.0893 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