Gaussian 09 GINC-KIMIK2030 CBGUSER 000039149 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:11,12,10,5,6,4,9,7,8,2,3,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30C3C3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s7s8;s4;s5;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27156.inp" -scrdir="/scratch/" chk=000039149.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039149 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 2 3 4 5 7 6 8 10 13 14 11 15 16 12 17 18 9 19 9 20 21 22 23 24 25 26 27 28 29 30 1.3949 1.395 1.4958 1.4939 1.3948 1.4938 1.395 1.5249 1.0944 1.0942 1.5255 1.0936 1.0985 1.5256 1.0985 1.0936 1.3948 1.0869 1.3949 1.0869 1.0861 1.0945 1.0948 1.0944 1.0955 1.0947 1.0943 1.0943 1.0947 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 6 1 1 1 10 10 13 2 2 2 11 11 15 3 3 3 12 12 17 2 2 9 3 3 9 7 7 8 4 4 4 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 4 5 7 7 6 8 8 10 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 9 19 19 9 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 119.9989 120.0033 119.9977 121.0504 120.0074 118.9422 121.0578 119.9936 118.9486 112.2102 111.7686 111.7709 109.0983 109.102 102.4217 112.273 112.6291 109.0552 110.2041 108.2802 103.9794 112.2708 109.0609 112.6329 108.2757 110.2004 103.9806 119.9921 120.852 119.1556 119.998 120.8446 119.1572 120.0099 119.9962 119.9939 111.8859 109.9851 111.8927 107.798 107.287 107.8058 111.0242 110.0847 112.0874 107.8514 107.5915 108.046 112.0856 110.0811 111.0239 108.048 107.5904 107.8566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 2 3 3 3 1 1 1 7 7 7 1 1 5 5 1 1 1 8 8 8 1 1 6 6 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 19 19 3 3 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 5 7 5 7 6 8 6 8 10 13 14 10 13 14 11 15 16 11 15 16 9 19 9 19 12 17 18 12 17 18 9 20 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 21 8 21 7 21 7 21 179.9976 0.009 0.0004 -179.9882 179.9988 -0.0047 -0.004 179.9925 -89.9975 32.9314 147.0671 90.0052 -147.0659 -32.9301 -89.9897 35.1153 150.0053 89.9991 -144.896 -30.006 -0.0094 179.8365 -179.9983 -0.1523 90.0012 -149.997 -35.0998 -89.9953 30.0064 144.9036 0.0009 -179.8483 179.9974 0.1483 -60.2246 179.9998 60.2101 175.3532 55.5776 -64.2121 64.2031 -55.5724 -175.3622 -60.56 -179.9146 59.7977 173.0144 53.6598 -66.6279 59.8943 -59.4603 -179.7479 -59.8026 179.9108 60.5523 179.7404 59.4538 -59.9047 66.6233 -53.6633 -173.0218 0.0056 179.923 -179.843 0.0744 -0.0013 -179.9187 179.8504 -0.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5676 LenP2D= 19557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.23D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00428 0.00436 0.00466 0.00822 0.00847 0.01591 0.01646 0.01655 0.01965 0.02151 0.02156 0.02157 0.02163 0.02201 0.04175 0.04183 0.04227 0.04983 0.05536 0.05538 0.05541 0.05542 0.05561 0.05593 0.05610 0.05637 0.09336 0.09383 0.09432 0.12853 0.12867 0.12868 0.15247 0.15975 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16086 0.16186 0.21443 0.21925 0.21964 0.22717 0.23451 0.24881 0.24968 0.24986 0.26734 0.29838 0.29895 0.30217 0.33030 0.33163 0.33450 0.33844 0.33988 0.34181 0.34226 0.34271 0.34277 0.34301 0.34306 0.34316 0.34320 0.34322 0.34365 0.34402 0.34479 0.35116 0.35177 0.35285 0.38811 0.42494 0.44402 0.46470 0.46481 0.47208 0.48869 RFO step: Lambda=-7.46619800D-08. 1 2 3 0.00202715 0.00000181 0.00000000 0.00000105 0.00000019 0.00000019 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 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 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 2.70306 2.70306 2.88793 2.88647 2.67960 2.88647 2.67960 2.93647 2.08778 2.08778 2.93590 2.08882 2.09142 2.93590 2.09142 2.08882 2.66454 2.07389 2.66454 2.07389 2.07100 2.08855 2.08984 2.08855 2.08785 2.08974 2.08893 2.08893 2.08974 2.08785 2.08366 2.09930 2.09930 2.13435 2.08693 2.06130 2.13434 2.08693 2.06130 1.96212 1.92541 1.92541 1.89939 1.89939 1.84835 1.96207 1.94135 1.90226 1.90527 1.89446 1.85477 1.96207 1.90226 1.94135 1.89446 1.90527 1.85477 2.11339 2.07746 2.09232 2.11339 2.07746 2.09232 2.08203 2.10056 2.10056 1.93780 1.93820 1.93779 1.88753 1.87260 1.88753 1.93050 1.93787 1.94100 1.88964 1.87549 1.88718 1.94100 1.93787 1.93050 1.88718 1.87549 1.88964 3.10975 0.00645 -0.07770 3.10218 -3.10975 -0.00645 0.07770 -3.10218 -1.54766 0.57590 2.61196 1.54766 -2.61197 -0.57590 -1.52120 0.62151 2.66084 1.58264 -2.55784 -0.51850 -0.00200 -3.13847 -3.10690 0.03982 1.52124 -2.66080 -0.62147 -1.58260 0.51854 2.55788 0.00201 3.13847 3.10690 -0.03982 -1.04084 -3.14159 1.04084 3.10404 1.00328 -1.09747 1.09748 -1.00328 -3.10403 -1.02874 -3.12706 1.05387 3.09157 0.99324 -1.10901 1.07691 -1.02142 -3.12367 -1.05388 3.12706 1.02873 3.12366 1.02141 -1.07692 1.10900 -0.99325 -3.09158 -0.00247 -3.13448 3.13395 0.00194 0.00247 3.13448 -3.13395 -0.00194 0.00002 0.00002 -0.00005 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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-0.00035 -0.00024 0.00189 0.00207 0.00192 0.00193 0.00211 0.00196 0.00002 0.00000 -0.00002 -0.00003 -0.00190 -0.00192 -0.00207 -0.00193 -0.00195 -0.00211 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00017 -0.00013 -0.00010 0.00010 0.00014 0.00017 -0.00003 0.00014 0.00014 -0.00017 0.00000 0.00000 0.00010 0.00027 0.00027 -0.00012 -0.00011 0.00006 -0.00025 -0.00025 -0.00008 0.00002 0.00002 0.00019 0.00027 0.00037 0.00029 0.00039 -0.00027 -0.00037 -0.00029 -0.00039 0.00004 0.00005 0.00001 -0.00001 -0.00007 -0.00001 -0.00006 0.00002 -0.00005 -0.00005 -0.00006 0.00002 -0.00006 -0.00006 -0.00006 0.00001 -0.00007 0.00000 -0.00007 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00005 -0.00003 0.00008 -0.00004 -0.00003 0.00007 0.00011 -0.00006 -0.00005 -0.00003 -0.00003 0.00006 0.00016 -0.00007 -0.00008 -0.00001 -0.00006 0.00005 0.00016 -0.00008 -0.00006 -0.00006 0.00000 0.00004 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00009 -0.00008 0.00009 -0.00001 -0.00008 -0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00007 0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00007 0.00000 -0.00046 -0.00035 -0.00049 -0.00038 0.00044 0.00035 0.00048 0.00039 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00004 0.00073 0.00078 0.00075 0.00062 0.00067 0.00064 0.00026 0.00002 0.00036 0.00012 -0.00073 -0.00077 -0.00080 -0.00064 -0.00067 -0.00071 -0.00026 -0.00002 -0.00035 -0.00011 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00054 -0.00054 -0.00057 -0.00055 -0.00056 -0.00059 -0.00058 -0.00058 -0.00061 0.00057 0.00053 0.00053 0.00061 0.00058 0.00057 0.00060 0.00056 0.00056 -0.00016 -0.00024 0.00008 0.00000 0.00016 0.00024 -0.00008 0.00000 0.00004 0.00004 -0.00019 -0.00015 0.00001 -0.00015 0.00001 0.00003 0.00006 0.00006 -0.00004 0.00011 0.00007 -0.00004 0.00007 0.00011 0.00005 -0.00002 0.00005 -0.00002 0.00004 0.00003 0.00005 0.00003 0.00003 0.00005 0.00001 0.00001 0.00005 0.00003 0.00012 -0.00008 -0.00007 -0.00017 -0.00006 0.00022 -0.00016 -0.00006 0.00022 -0.00013 0.00021 0.00021 -0.00010 -0.00009 -0.00011 0.00027 -0.00006 0.00005 0.00007 -0.00021 -0.00015 0.00027 0.00005 -0.00006 -0.00021 0.00007 -0.00015 -0.00005 0.00020 -0.00015 -0.00005 0.00020 -0.00015 0.00011 -0.00005 -0.00005 0.00006 0.00004 0.00006 -0.00009 0.00002 -0.00009 -0.00005 -0.00003 0.00024 -0.00009 0.00001 -0.00009 0.00024 -0.00003 -0.00005 -0.00009 0.00001 -0.00009 -0.00072 -0.00066 -0.00137 -0.00130 0.00071 0.00066 0.00136 0.00130 0.00031 0.00025 0.00037 -0.00034 -0.00040 -0.00028 0.00262 0.00286 0.00267 0.00255 0.00279 0.00260 0.00027 0.00002 0.00034 0.00009 -0.00263 -0.00269 -0.00288 -0.00257 -0.00263 -0.00282 -0.00027 -0.00002 -0.00033 -0.00008 -0.00005 0.00000 0.00005 -0.00016 -0.00011 -0.00006 0.00006 0.00011 0.00016 -0.00057 -0.00041 -0.00043 -0.00073 -0.00056 -0.00059 -0.00048 -0.00031 -0.00034 0.00045 0.00042 0.00058 0.00036 0.00033 0.00049 0.00062 0.00059 0.00075 0.00011 0.00013 0.00037 0.00039 -0.00011 -0.00013 -0.00037 -0.00038 2.70310 2.70310 2.88774 2.88632 2.67960 2.88632 2.67960 2.93650 2.08785 2.08785 2.93586 2.08893 2.09149 2.93586 2.09149 2.08893 2.66459 2.07387 2.66459 2.07387 2.07104 2.08858 2.08989 2.08858 2.08788 2.08979 2.08894 2.08894 2.08979 2.08788 2.08379 2.09922 2.09923 2.13418 2.08687 2.06152 2.13418 2.08687 2.06152 1.96199 1.92562 1.92562 1.89930 1.89930 1.84824 1.96234 1.94129 1.90231 1.90534 1.89425 1.85462 1.96234 1.90231 1.94129 1.89425 1.90534 1.85462 2.11334 2.07767 2.09217 2.11334 2.07767 2.09217 2.08214 2.10050 2.10050 1.93785 1.93824 1.93786 1.88743 1.87262 1.88743 1.93045 1.93783 1.94124 1.88955 1.87550 1.88710 1.94124 1.93783 1.93046 1.88710 1.87550 1.88955 3.10903 0.00579 -0.07907 3.10088 -3.10904 -0.00579 0.07906 -3.10088 -1.54735 0.57615 2.61233 1.54732 -2.61237 -0.57618 -1.51859 0.62436 2.66351 1.58519 -2.55505 -0.51590 -0.00173 -3.13845 -3.10656 0.03991 1.51861 -2.66349 -0.62435 -1.58517 0.51592 2.55506 0.00173 3.13845 3.10657 -0.03990 -1.04089 -3.14159 1.04089 3.10388 1.00317 -1.09754 1.09754 -1.00317 -3.10387 -1.02931 -3.12747 1.05344 3.09084 0.99268 -1.10960 1.07643 -1.02173 -3.12401 -1.05343 3.12748 1.02931 3.12402 1.02174 -1.07642 1.10962 -0.99266 -3.09083 -0.00236 -3.13435 3.13432 0.00233 0.00236 3.13435 -3.13431 -0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000014 0.007738 0.002027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.155005e-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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 2 3 4 5 7 6 8 10 13 14 11 15 16 12 17 18 9 19 9 20 21 22 23 24 25 26 27 28 29 30 1.4304 1.4304 1.5282 1.5275 1.418 1.5275 1.418 1.5539 1.1048 1.1048 1.5536 1.1054 1.1067 1.5536 1.1067 1.1054 1.41 1.0975 1.41 1.0975 1.0959 1.1052 1.1059 1.1052 1.1048 1.1058 1.1054 1.1054 1.1058 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 6 1 1 1 10 10 13 2 2 2 11 11 15 3 3 3 12 12 17 2 2 9 3 3 9 7 7 8 4 4 4 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 4 5 7 7 6 8 8 10 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 9 19 19 9 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 119.3852 120.2813 120.281 122.289 119.5723 118.1037 122.2888 119.5724 118.1037 112.4211 110.318 110.3179 108.8272 108.8273 105.9024 112.4185 111.2312 108.9918 109.1638 108.5444 106.2703 112.4185 108.9917 111.231 108.5446 109.1638 106.2703 121.0886 119.0298 119.8809 121.0885 119.0299 119.8809 119.2917 120.353 120.353 111.0276 111.0509 111.0275 108.1473 107.2922 108.1472 110.6096 111.0316 111.2111 108.2684 107.4578 108.1276 111.2112 111.0317 110.6096 108.1275 107.4578 108.2683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 4 4 2 2 2 3 3 3 1 1 1 7 7 7 1 1 5 5 1 1 1 8 8 8 1 1 6 6 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 19 19 3 3 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 5 7 5 7 6 8 6 8 10 13 14 10 13 14 11 15 16 11 15 16 9 19 9 19 12 17 18 12 17 18 9 20 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 21 8 21 7 21 7 178.1757 0.3694 -4.452 177.7418 -178.1755 -0.3695 4.4521 -177.7419 -88.6745 32.9966 149.6544 88.6742 -149.6548 -32.9969 -87.1585 35.6097 152.4549 90.6785 -146.5533 -29.7081 -0.1147 -179.8209 -178.0124 2.2815 87.1603 -152.4529 -35.6077 -90.6764 29.7104 146.5555 0.1149 179.8211 178.0123 -2.2815 -59.6355 -179.9999 59.6358 177.8483 57.4838 -62.8805 62.8807 -57.4837 -177.848 -58.9422 -179.1675 60.3825 177.1337 56.9085 -63.5416 61.7023 -58.523 -178.973 -60.3829 179.1671 58.9419 178.9725 58.5225 -61.7027 63.5409 -56.9091 -177.1343 -0.1418 -179.5926 179.5619 0.1111 0.1417 179.5925 -179.562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:11,12,10,5,6,4,9,7,8,2,3,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30C3C3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s7s8;s4;s5;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.394925 0.000000 1.394962 2.416100 0.000000 1.495796 2.503988 2.503949 0.000000 2.515429 1.493931 3.792935 2.913497 0.000000 2.515429 3.792855 1.493791 2.913502 5.030600 0.000000 2.416106 1.394849 2.789965 3.786097 2.488825 4.283590 0.000000 2.416064 2.789746 1.394957 3.786073 4.283513 2.488878 2.416100 0.000000 2.789716 2.415833 2.416069 4.285512 3.775148 3.775275 1.394826 1.394908 0.000000 2.507434 3.335234 3.335256 1.524920 3.536742 3.536850 4.560385 4.560389 5.062846 0.000000 3.348644 2.507283 4.570021 3.540713 1.525480 5.720425 3.321053 5.062414 4.549665 4.496629 0.000000 3.348814 4.570095 2.507251 3.540958 5.720589 1.525621 5.062543 3.321129 4.549801 4.496988 6.042400 0.000000 2.156191 2.680861 3.362828 1.094354 2.566776 3.894957 4.047634 4.528261 4.800134 2.148260 2.826008 4.277445 0.000000 2.156118 3.362758 2.680763 1.094222 3.894833 2.566841 4.528221 4.047634 4.800131 2.148209 4.277111 2.826381 1.705900 0.000000 2.722599 2.164479 4.085043 2.608232 1.093586 5.117309 3.351335 4.820150 4.528223 2.848816 2.162251 5.890187 2.201401 3.649701 0.000000 3.357266 2.123726 4.503849 3.907331 1.098539 5.835277 2.600319 4.747165 3.971595 4.304493 2.141298 6.635940 3.627754 4.929265 1.727179 0.000000 3.357284 4.503779 2.123677 3.907315 5.835297 1.098540 4.747316 2.600472 3.971831 4.304551 6.635822 2.141363 4.929379 3.627791 5.951188 6.528800 0.000000 2.722617 4.085025 2.164400 2.608189 5.117328 1.093585 4.820291 3.351447 4.528411 2.848974 5.889953 2.162326 3.649770 2.201326 4.967800 5.951239 1.727193 0.000000 3.406693 2.163736 3.876737 4.665804 2.701226 5.370253 1.086860 3.395250 2.145676 5.374217 3.390045 6.112975 4.761938 5.475495 3.664405 2.405246 5.809018 5.890895 0.000000 3.406651 3.876528 2.163764 4.665782 5.370184 2.701258 3.395255 1.086869 2.145774 5.374203 6.112896 3.390105 5.475565 4.761979 5.890746 5.808861 2.405366 3.664486 4.282300 0.000000 3.875854 3.400110 3.400310 5.371650 4.641864 4.641964 2.154075 2.154124 1.086139 6.113730 5.347792 5.347867 5.866030 5.866026 5.460181 4.662387 4.662607 5.460358 2.467349 2.467422 0.000000 2.791764 3.784705 3.172476 2.183489 4.297181 3.097977 4.808887 4.343469 5.039332 1.094508 5.371095 4.266032 3.072960 2.536779 3.733200 4.983255 3.650051 2.275878 5.701759 4.995983 6.038419 0.000000 3.449620 4.273481 4.273473 2.159915 4.250338 4.250431 5.566676 5.566682 6.111378 1.094826 5.004368 5.004734 2.453548 2.453509 3.419862 5.046944 5.046978 3.419958 6.347607 6.347602 7.174300 1.768938 0.000000 2.791695 3.172466 3.784621 2.183469 3.097974 4.297095 4.343421 4.808726 5.039203 1.094370 4.265808 5.371273 2.536874 3.072818 2.275820 3.650118 4.983106 3.733185 4.996011 5.701543 6.038294 1.762800 1.768914 0.000000 3.787007 2.782292 4.804746 4.295748 2.174022 6.055996 3.143752 5.022701 4.315772 5.364370 1.095519 6.290871 3.712674 4.961637 3.074878 2.487011 6.902852 6.403457 3.002701 6.017732 4.949614 6.142043 5.965991 5.150627 0.000000 4.290108 3.449678 5.579251 4.260096 2.161583 6.686348 4.256319 6.110985 5.553140 5.010436 1.094711 7.020430 3.403124 5.015687 2.460510 2.469753 7.619563 6.751928 4.168966 7.173581 6.315384 5.975383 5.364381 4.655775 1.770262 0.000000 3.189405 2.791953 4.359715 3.107849 2.186325 5.303342 3.775000 5.046087 4.804566 4.272540 1.094308 5.407338 2.274061 3.617713 2.571656 3.071977 6.303601 5.446699 4.086898 6.047820 5.684660 5.165712 4.656868 4.301614 1.767008 1.771470 0.000000 3.189642 4.359893 2.791956 3.108184 5.303588 2.186422 5.046255 3.775088 4.804709 4.272957 5.407407 1.094302 3.618125 2.274534 5.447062 6.303805 3.072017 2.571669 6.047928 4.086976 5.684745 4.301888 4.657294 5.165996 5.709339 6.330310 4.640900 0.000000 4.290211 5.579267 3.449552 4.260307 6.686469 2.161624 6.111050 4.256318 5.553208 5.010790 7.020392 1.094662 5.016016 3.403500 6.752128 7.619641 2.469691 2.460523 7.173603 4.168939 6.315390 4.655944 5.364775 5.975532 7.326446 7.958400 6.330212 1.771448 0.000000 3.787105 4.804709 2.782237 4.295941 6.056068 2.174167 5.022716 3.143756 4.315806 5.364657 6.290842 1.095551 4.961912 3.713013 6.403602 6.902846 2.487150 3.074980 6.017675 3.002729 4.949575 5.150812 5.966306 6.142138 6.350900 7.326459 5.709281 1.767017 1.770307 0.000000 1.1549892 0.7802289 0.5676462 -9.88524 -9.88523 -9.88349 -9.88346 -9.87783 -9.87684 -9.87683 -0.78659 -0.72372 -0.71374 -0.68713 -0.64323 -0.64243 -0.57496 -0.56708 -0.55019 -0.50516 -0.50101 -0.44006 -0.43850 -0.40682 -0.38447 -0.38081 -0.37685 -0.37156 -0.36078 -0.35980 -0.33924 -0.33110 -0.32783 -0.32218 -0.31384 -0.29845 -0.29455 -0.29176 -0.28678 -0.26768 -0.26677 -0.20317 -0.20306 -0.01873 -0.01817 0.08151 0.09184 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.17431 0.81371 0.75170 0.41931 0.93168 0.90855 0.78383 -0.07642 -0.08517 0.20421 1.17433 0.81380 0.75665 0.37117 0.91820 0.92793 0.76937 -0.20414 -0.13564 0.20375 1.17433 0.81380 0.75665 0.37118 0.91823 0.92791 0.76935 -0.20419 -0.13566 0.20376 1.17417 0.81413 0.71774 0.71015 0.94255 0.88365 0.88553 0.21993 0.13396 0.13168 1.17419 0.81415 0.72070 0.68923 0.89335 0.93179 0.88176 0.14930 0.21476 0.11735 1.17419 0.81415 0.72070 0.68925 0.89338 0.93180 0.88173 0.14929 0.21479 0.11738 1.17433 0.81399 0.75070 0.53878 0.93556 0.92842 0.77728 0.19958 0.08067 0.25761 1.17433 0.81399 0.75069 0.53884 0.93554 0.92837 0.77725 0.19960 0.08069 0.25764 1.17437 0.81410 0.75400 0.51112 0.92557 0.94081 0.76202 -0.03680 0.15908 0.24491 1.17422 0.81430 0.72785 0.67041 0.92844 0.91318 0.87952 0.24629 0.20776 0.13983 1.17423 0.81432 0.72842 0.66759 0.91951 0.92826 0.87185 0.21960 0.23963 0.13005 1.17423 0.81432 0.72842 0.66762 0.91951 0.92825 0.87180 0.21959 0.23964 0.13007 0.52141 0.24559 0.52146 0.24549 0.52109 0.25617 0.51864 0.26203 0.51864 0.26202 0.52109 0.25616 0.52171 0.23808 0.52171 0.23811 0.52194 0.25260 0.51574 0.26085 0.51654 0.26322 0.51579 0.26073 0.51451 0.25813 0.51632 0.26499 0.51597 0.26417 0.51597 0.26416 0.51634 0.26496 0.51449 0.25815 0.0003 -0.7213 -0.1260 0.7323 -69.3101 -70.9723 -78.1464 -0.0011 0.0001 0.4583 3.4995 1.8373 -5.3368 -0.0011 0.0001 0.4583 0.0031 31.3111 4.6496 -0.0010 11.3340 5.0840 0.0000 2.8604 3.2656 0.0014 -1634.3832 -1012.3730 -401.1024 -0.0166 0.0058 -0.0159 17.8375 -0.0027 2.7854 -440.1875 -352.5650 -254.6021 2.0653 0.0004 -0.0018 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 0 144.1284 AuxInfo=1/0/N:11,12,10,5,6,4,9,7,8,2,3,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30C3C3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s7s8;s4;s5;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430398 0.000000 1.430396 2.469811 0.000000 1.528225 2.566329 2.566323 0.000000 2.591026 1.527452 3.889707 3.018787 0.000000 2.591023 3.889707 1.527454 3.018774 5.181252 0.000000 2.461444 1.417981 2.832109 3.863915 2.526728 4.358062 0.000000 2.461444 2.832110 1.417981 3.863912 4.358063 2.526730 2.433456 0.000000 2.852229 2.462442 2.462441 4.379848 3.838875 3.838876 1.410015 1.410015 0.000000 2.561565 3.403684 3.403675 1.553913 3.671503 3.671485 4.633587 4.633582 5.148039 0.000000 3.416203 2.560636 4.655695 3.652520 1.553612 5.842097 3.382630 5.132084 4.620050 4.650113 0.000000 3.416214 4.655703 2.560635 3.652540 5.842114 1.553611 5.132079 3.382611 4.620033 4.650127 6.121394 0.000000 2.174533 2.717690 3.426577 1.104807 2.628643 4.005876 4.111125 4.603566 4.885842 2.177913 2.921572 4.396715 0.000000 2.174532 3.426580 2.717683 1.104808 4.005887 2.628628 4.603566 4.111118 4.885838 2.177914 4.396691 2.921594 1.763544 0.000000 2.782797 2.185806 4.179957 2.681592 1.105354 5.277528 3.393285 4.901206 4.600886 2.978352 2.182428 6.018787 2.206122 3.732456 0.000000 3.439900 2.158294 4.602448 4.017702 1.106730 5.990832 2.629990 4.816421 4.024007 4.446343 2.175375 6.759256 3.694226 5.044433 1.769785 0.000000 3.439891 4.602445 2.158295 4.017677 5.990826 1.106731 4.816423 2.630001 4.024016 4.446300 6.759244 2.175376 5.044414 3.694202 6.125337 6.690503 0.000000 2.782781 4.179947 2.185805 2.681554 5.277515 1.105354 4.901203 3.393293 4.600891 2.978322 6.018742 2.182427 3.732415 2.206075 5.139767 6.125340 1.769785 0.000000 3.451502 2.173796 3.929542 4.737891 2.698465 5.455450 1.097455 3.429664 2.175869 5.437124 3.431566 6.191509 4.814923 5.552931 3.671025 2.381386 5.890634 5.981361 0.000000 3.451502 3.929544 2.173796 4.737886 5.455451 2.698467 3.429664 1.097455 2.175869 5.437117 6.191513 3.431534 5.552929 4.814913 5.981365 5.890632 2.381407 3.671040 4.338762 0.000000 3.948144 3.454576 3.454576 5.475641 4.706077 4.706080 2.179662 2.179663 1.095926 6.202705 5.422741 5.422720 5.963141 5.963137 5.535962 4.710563 4.710576 5.535970 2.510573 2.510575 0.000000 2.829221 3.836250 3.212472 2.206493 4.423388 3.215981 4.855665 4.386955 5.093796 1.105212 5.509764 4.411378 3.104197 2.548837 3.866804 5.118997 3.780639 2.408774 5.742615 5.025300 6.094568 0.000000 3.521123 4.360977 4.360968 2.207304 4.400106 4.400085 5.660305 5.660299 6.216684 1.105897 5.186495 5.186511 2.514723 2.514723 3.555824 5.201877 5.201828 3.555785 6.429313 6.429303 7.282997 1.790494 0.000000 2.829222 3.212482 3.836245 2.206491 3.215998 4.423376 4.386965 4.855666 5.093802 1.105213 4.411366 5.509779 2.548833 3.104198 2.408788 3.780690 5.118960 3.866784 5.025312 5.742614 6.094574 1.780212 1.790493 0.000000 3.819848 2.816448 4.841447 4.380652 2.200635 6.113457 3.187112 5.043476 4.348773 5.492982 1.104842 6.297234 3.793249 5.045938 3.103398 2.531075 6.958030 6.473175 3.053704 6.047060 4.992260 6.247303 6.126888 5.277441 0.000000 4.385448 3.519920 5.691577 4.403691 2.206752 6.843628 4.325925 6.198659 5.632754 5.211133 1.105841 7.127636 3.526854 5.169381 2.516000 2.517273 7.779868 6.925283 4.207329 7.269345 6.393223 6.164708 5.598069 4.856418 1.791518 0.000000 3.231848 2.837113 4.430894 3.188775 2.208704 5.401744 3.842789 5.116652 4.884729 4.390880 1.105414 5.471007 2.352965 3.715857 2.561075 3.104949 6.404665 5.537578 4.145435 6.126480 5.776285 5.271129 4.808148 4.408566 1.781967 1.790389 0.000000 3.231870 4.430909 2.837116 3.188817 5.401772 2.208703 5.116650 3.842769 4.884712 4.390921 5.471008 1.105414 3.715901 2.353011 5.537645 6.404687 3.104950 2.561069 6.126478 4.145402 5.776262 4.408605 4.808193 5.271168 5.711669 6.418184 4.690105 0.000000 4.385458 5.691585 3.519920 4.403708 6.843644 2.206752 6.198655 4.325909 5.632741 5.211145 7.127632 1.105841 5.169401 3.526872 6.925328 7.779882 2.517273 2.516003 7.269341 4.207301 6.393204 4.856429 5.598082 6.164720 7.352824 8.099509 6.418176 1.790388 0.000000 3.819861 4.841456 2.816445 4.380676 6.113478 2.200635 5.043467 3.187082 4.348748 5.492994 6.297252 1.104842 5.045973 3.793277 6.473221 6.958037 2.531081 3.103398 6.047052 3.053653 4.992226 5.277444 6.126904 6.247315 6.278732 7.352846 5.711697 1.781967 1.791517 0.000000 1.1043914 0.7447078 0.5492674 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5666 LenP2D= 19410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.94D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -467.101042887106 -467.210154875562 -0.109111988456 -467.408820105806 -0.198665230244 -467.405029804769 0.003790301037 -467.413358188971 -0.008328384202 -467.413512214461 -0.000154025490 -467.413520248509 -0.000008034048 -467.413429914223 0.000090334286 -467.413430500580 -0.000000586357 -467.413430533798 -0.000000033217 -467.413430673938 -0.000000140140 -467.413430676549 -0.000000002612 -467.413430676991 -0.000000000442 -467.413430677073 -0.000000000082 -467.413430677078 -0.000000000006 -467.413430677 15 4.656443421266e+02 -2.505773596464e+03 8.617999515527e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05245929e-04 -2.83795290e-01 -4.95884152e-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 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 0.000035630 -0.009906389 -0.008771988 -0.012295222 -0.000429475 0.005448380 0.012163968 -0.000289759 0.005478287 -0.000079825 -0.009990841 -0.006512925 -0.012173007 0.001402791 0.006154746 0.012254549 0.001368705 0.006080014 -0.002343548 0.010056587 0.000768787 0.002323766 0.010008708 0.000766163 0.000068635 0.012382491 -0.000792589 0.000083760 -0.007754605 0.004538132 -0.005761820 -0.002010895 -0.005133300 0.005716584 -0.001974678 -0.005077438 -0.008589499 0.000142311 -0.001330019 0.008656910 0.000115889 -0.001371091 0.002841250 -0.007551678 0.001048809 -0.004434507 0.004558003 0.002140372 0.004430787 0.004558703 0.002141804 -0.002841350 -0.007551120 0.001047526 -0.006969186 0.001455166 0.000850052 0.006961301 0.001462426 0.000846616 0.000001934 0.007021039 0.000875886 0.005406509 0.002179347 0.003555090 -0.000005207 -0.008014784 0.001152625 -0.005478025 0.002198364 0.003595975 -0.000166064 0.005458108 -0.002689044 -0.006740342 -0.003753954 -0.002113447 0.004698488 -0.003405330 -0.003953016 -0.004701790 -0.003409092 -0.003953928 0.006768732 -0.003764640 -0.002116711 0.000166588 0.005438603 -0.002673771 0.012382491 0.005391333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.423118042981 -467.423128215866 -0.000010172885 -467.423128211609 0.000000004257 -467.423128237432 -0.000000025822 -467.423128238538 -0.000000001106 -467.423128238950 -0.000000000412 -467.423128238953 -0.000000000003 -467.423128238966 -0.000000000013 -467.423128239 8 4.647643599444e+02 -2.478491633911e+03 8.486939779551e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.11827 0.60814 0.58616 -0.60518 0.20593 -0.02468 -0.05485 0.24523 -0.65599 -0.74786 1.28119 1.61582 -0.44637 0.54865 0.07506 -0.13684 -0.01585 -0.51355 -0.21613 0.56798 -0.43095 -0.51003 -0.25648 -0.06288 0.03743 -0.32806 0.19872 -0.02388 0.05850 -0.07879 0.03087 -0.08407 -0.06712 0.03671 -0.05386 -0.02436 -0.02930 -0.06414 -0.03403 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.17440 0.81378 0.74792 0.48695 0.91076 0.89250 0.77184 -0.09236 -0.09017 0.21632 1.17441 0.81388 0.75378 0.42347 0.89912 0.91247 0.76191 -0.19638 -0.13273 0.21083 1.17441 0.81388 0.75378 0.42347 0.89912 0.91247 0.76191 -0.19638 -0.13273 0.21083 1.17424 0.81416 0.71620 0.72499 0.93530 0.86662 0.87492 0.21630 0.13494 0.12686 1.17426 0.81419 0.71911 0.70548 0.87794 0.92417 0.87065 0.15114 0.21334 0.11624 1.17426 0.81419 0.71911 0.70548 0.87794 0.92417 0.87065 0.15114 0.21334 0.11625 1.17438 0.81403 0.75060 0.55471 0.92844 0.91582 0.77125 0.18379 0.07578 0.26198 1.17438 0.81403 0.75059 0.55471 0.92843 0.91582 0.77125 0.18379 0.07578 0.26198 1.17440 0.81413 0.75326 0.52677 0.91593 0.93386 0.75985 -0.02348 0.15012 0.24808 1.17427 0.81433 0.72629 0.68440 0.92207 0.90642 0.86653 0.24451 0.20739 0.14261 1.17428 0.81435 0.72687 0.68083 0.91335 0.92239 0.85904 0.21731 0.23963 0.13225 1.17428 0.81435 0.72687 0.68083 0.91335 0.92239 0.85904 0.21731 0.23963 0.13226 0.51667 0.26189 0.51667 0.26189 0.51591 0.27014 0.51481 0.27122 0.51481 0.27122 0.51591 0.27014 0.51708 0.25257 0.51708 0.25257 0.51684 0.26173 0.51114 0.26795 0.51169 0.27162 0.51114 0.26795 0.51067 0.26377 0.51156 0.27312 0.51143 0.27165 0.51143 0.27165 0.51156 0.27312 0.51067 0.26377 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 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 0.168061 0.379239 0.379236 -0.584527 -0.566518 -0.566517 -0.430778 -0.430775 -0.252922 -0.688819 -0.680307 -0.680308 0.221439 0.221439 0.213945 0.213965 0.213965 0.213946 0.230347 0.230347 0.221438 0.220912 0.216692 0.220912 0.225559 0.215319 0.216917 0.216917 0.215319 0.225559 0.00000 3.94835202e-06 -2.69271041e-01 -6.16878517e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.6844 -0.1568 0.7021 -69.1045 -70.9871 -78.6351 0.0000 0.0002 0.5255 3.8044 1.9218 -5.7262 0.0000 0.0002 0.5255 -0.0008 32.1122 2.7706 -0.0002 11.5870 3.6865 0.0001 3.0593 3.8179 0.0002 -1687.7114 -1037.3270 -436.6741 -0.0055 -0.0113 -0.0057 20.5284 -0.0127 5.0618 -455.7954 -367.5887 -264.7351 6.0376 -0.0039 -0.0016 0 -467.4231282 3.595E-9 2.801E-5 2.8285007,1.4288026,-4.2573032,0.0000103,0.0001309,0.3907155 C01 [X(C12H18)] 0.0000039 -0.269271 -0.0616879 @ -0.000000804 -0.000054313 -0.000049028 -0.000064167 -0.000006743 0.000028397 0.000065503 -0.000006548 0.000027980 -0.000000243 0.000078528 0.000054422 0.000062220 0.000020949 -0.000083522 -0.000062784 0.000021271 -0.000082706 -0.000014717 -0.000019314 0.000032068 0.000014559 -0.000019096 0.000032089 0.000000096 -0.000001226 0.000001827 -0.000000229 0.000014102 -0.000054662 0.000023202 -0.000005967 0.000051192 -0.000022802 -0.000005921 0.000050675 -0.000021480 -0.000012773 -0.000022217 0.000020999 -0.000012747 -0.000022191 -0.000002862 -0.000023014 0.000022225 -0.000019640 0.000011838 0.000005400 0.000019760 0.000011821 0.000005201 0.000003318 -0.000022726 0.000022385 0.000007923 0.000012943 0.000010927 -0.000007864 0.000012923 0.000011000 0.000000052 0.000008079 0.000025719 0.000011013 -0.000014999 0.000004140 0.000000044 -0.000022803 -0.000012236 -0.000010902 -0.000015009 0.000004190 -0.000009414 0.000020760 -0.000003620 -0.000013975 -0.000003537 -0.000007805 -0.000002014 0.000008125 -0.000020312 0.000001910 0.000008192 -0.000020254 0.000013936 -0.000003522 -0.000007693 0.000009363 0.000020728 -0.000003590 144.1284 AuxInfo=1/0/N:11,12,10,5,6,4,9,7,8,2,3,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30C3C3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s7s8;s4;s5;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000039149 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:11,12,10,5,6,4,9,7,8,2,3,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30C3C3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s7s8;s4;s5;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27643.inp" -scrdir="/scratch/" chk=000039149-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039149 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000100 0.000034 0.016797 0.005029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.982606e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.6101758803 156 360 156 45 45 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 30 30 30 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 0 144.1284 AuxInfo=1/0/N:11,12,10,5,6,4,9,7,8,2,3,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30C3C3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s7s8;s4;s5;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430398 0.000000 1.430396 2.469811 0.000000 1.528225 2.566328 2.566323 0.000000 2.591026 1.527452 3.889708 3.018787 0.000000 2.591023 3.889708 1.527453 3.018775 5.181252 0.000000 2.461444 1.417981 2.832109 3.863915 2.526728 4.358063 0.000000 2.461443 2.832110 1.417981 3.863911 4.358062 2.526730 2.433456 0.000000 2.852228 2.462441 2.462441 4.379848 3.838875 3.838876 1.410015 1.410015 0.000000 2.561565 3.403684 3.403676 1.553914 3.671503 3.671486 4.633588 4.633582 5.148039 0.000000 3.416202 2.560635 4.655695 3.652519 1.553612 5.842096 3.382630 5.132083 4.620049 4.650113 0.000000 3.416214 4.655703 2.560634 3.652540 5.842113 1.553610 5.132079 3.382610 4.620033 4.650127 6.121393 0.000000 2.174533 2.717690 3.426577 1.104807 2.628644 4.005877 4.111125 4.603566 4.885842 2.177914 2.921572 4.396714 0.000000 2.174532 3.426580 2.717683 1.104809 4.005888 2.628627 4.603567 4.111117 4.885838 2.177915 4.396690 2.921593 1.763544 0.000000 2.782797 2.185806 4.179956 2.681591 1.105355 5.277528 3.393284 4.901205 4.600886 2.978352 2.182428 6.018787 2.206122 3.732456 0.000000 3.439899 2.158294 4.602448 4.017701 1.106730 5.990832 2.629990 4.816421 4.024007 4.446344 2.175374 6.759256 3.694226 5.044433 1.769784 0.000000 3.439890 4.602445 2.158294 4.017677 5.990826 1.106730 4.816423 2.630001 4.024016 4.446300 6.759243 2.175376 5.044414 3.694201 6.125336 6.690503 0.000000 2.782782 4.179948 2.185805 2.681555 5.277515 1.105355 4.901203 3.393293 4.600891 2.978322 6.018742 2.182426 3.732415 2.206074 5.139767 6.125340 1.769785 0.000000 3.451502 2.173796 3.929543 4.737891 2.698465 5.455450 1.097455 3.429664 2.175869 5.437125 3.431566 6.191509 4.814923 5.552931 3.671025 2.381387 5.890633 5.981362 0.000000 3.451502 3.929545 2.173796 4.737886 5.455451 2.698467 3.429665 1.097456 2.175870 5.437117 6.191513 3.431534 5.552930 4.814913 5.981365 5.890633 2.381407 3.671040 4.338763 0.000000 3.948144 3.454576 3.454576 5.475642 4.706077 4.706080 2.179662 2.179664 1.095927 6.202705 5.422741 5.422720 5.963142 5.963137 5.535962 4.710563 4.710576 5.535971 2.510573 2.510576 0.000000 2.829222 3.836250 3.212472 2.206493 4.423389 3.215981 4.855666 4.386956 5.093797 1.105212 5.509764 4.411377 3.104198 2.548838 3.866805 5.118998 3.780639 2.408774 5.742615 5.025301 6.094569 0.000000 3.521123 4.360977 4.360967 2.207304 4.400107 4.400085 5.660305 5.660298 6.216684 1.105896 5.186494 5.186510 2.514722 2.514723 3.555824 5.201876 5.201828 3.555785 6.429314 6.429304 7.282997 1.790494 0.000000 2.829222 3.212481 3.836245 2.206491 3.215997 4.423377 4.386965 4.855665 5.093801 1.105213 4.411365 5.509778 2.548833 3.104198 2.408787 3.780690 5.118960 3.866785 5.025312 5.742614 6.094574 1.780213 1.790494 0.000000 3.819848 2.816448 4.841447 4.380651 2.200635 6.113457 3.187112 5.043476 4.348773 5.492982 1.104842 6.297233 3.793249 5.045938 3.103398 2.531075 6.958030 6.473175 3.053705 6.047060 4.992260 6.247304 6.126888 5.277440 0.000000 4.385448 3.519920 5.691577 4.403691 2.206752 6.843628 4.325925 6.198659 5.632754 5.211133 1.105841 7.127636 3.526854 5.169381 2.516000 2.517273 7.779868 6.925283 4.207329 7.269345 6.393223 6.164708 5.598069 4.856418 1.791518 0.000000 3.231848 2.837113 4.430894 3.188775 2.208704 5.401743 3.842789 5.116651 4.884729 4.390880 1.105414 5.471006 2.352965 3.715857 2.561075 3.104949 6.404665 5.537577 4.145435 6.126480 5.776285 5.271129 4.808147 4.408566 1.781967 1.790389 0.000000 3.231870 4.430910 2.837116 3.188817 5.401772 2.208702 5.116650 3.842769 4.884712 4.390922 5.471008 1.105414 3.715901 2.353011 5.537645 6.404687 3.104950 2.561069 6.126479 4.145402 5.776262 4.408605 4.808193 5.271168 5.711669 6.418185 4.690105 0.000000 4.385458 5.691585 3.519920 4.403708 6.843644 2.206751 6.198656 4.325909 5.632741 5.211145 7.127631 1.105841 5.169400 3.526871 6.925327 7.779882 2.517273 2.516003 7.269341 4.207301 6.393205 4.856429 5.598081 6.164720 7.352824 8.099509 6.418176 1.790387 0.000000 3.819862 4.841456 2.816445 4.380677 6.113478 2.200634 5.043468 3.187082 4.348747 5.492995 6.297252 1.104842 5.045973 3.793277 6.473221 6.958037 2.531080 3.103398 6.047052 3.053653 4.992226 5.277444 6.126904 6.247316 6.278732 7.352846 5.711697 1.781968 1.791518 0.000000 C12H18 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 0 144.1284 AuxInfo=1/0/N:11,12,10,5,6,4,9,7,8,2,3,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30C3C3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s7s8;s4;s5;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1043915 0.7447078 0.5492674 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= 5886 NPrTT= 29226 LenC2= 5666 LenP2D= 19410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.94D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -467.138474430644 -467.239096945816 -0.100622515172 -467.421571608668 -0.182474662852 -467.420224714198 0.001346894470 -467.422851213026 -0.002626498828 -467.422982452759 -0.000131239733 -467.422989892659 -0.000007439900 -467.423164498634 -0.000174605975 -467.423165065101 -0.000000566467 -467.423165062384 0.000000002717 -467.423165228599 -0.000000166216 -467.423165229985 -0.000000001386 -467.423165230157 -0.000000000173 -467.423165230159 -0.000000000001 -467.423165230158 0.000000000000 -467.423165230 15 4.647641432625e+02 -2.478491303739e+03 8.486938193660e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931971. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.37D-15 1.08D-09 XBig12= 2.29D+02 8.65D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.37D-15 1.08D-09 XBig12= 5.43D+01 1.45D+00. 90 vectors produced by pass 2 Test12= 5.37D-15 1.08D-09 XBig12= 1.21D-01 4.46D-02. 90 vectors produced by pass 3 Test12= 5.37D-15 1.08D-09 XBig12= 1.16D-05 4.14D-04. 41 vectors produced by pass 4 Test12= 5.37D-15 1.08D-09 XBig12= 1.29D-09 5.49D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.08D-09 XBig12= 1.33D-13 3.46D-08. 1 vectors produced by pass 6 Test12= 5.37D-15 1.08D-09 XBig12= 1.31D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.671 0.000 140.905 0.000 -4.718 89.274 262.017 0.000 257.151 0.000 -15.271 137.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1389.600S Mon May 8 08:20:00 2017 -9.90116 -9.90100 -9.90080 -9.89350 -9.89349 -9.89331 -9.89294 -9.88996 -9.88994 -9.88321 -9.88222 -9.88222 -0.77377 -0.71412 -0.70518 -0.68056 -0.63782 -0.63740 -0.57205 -0.56264 -0.54734 -0.50219 -0.49715 -0.43351 -0.43233 -0.40187 -0.38307 -0.37533 -0.37281 -0.37113 -0.35745 -0.35634 -0.33541 -0.32780 -0.32549 -0.31941 -0.31194 -0.30040 -0.29781 -0.28977 -0.28792 -0.27008 -0.26789 -0.20234 -0.20187 -0.02514 -0.02413 0.07648 0.08870 0.09459 0.10210 0.11046 0.11324 0.12885 0.13514 0.13767 0.14958 0.15137 0.15415 0.15895 0.16026 0.16482 0.17157 0.17429 0.18345 0.18503 0.18888 0.19593 0.20927 0.21054 0.22126 0.22671 0.24030 0.24588 0.26218 0.26732 0.27367 0.28220 0.29229 0.29273 0.29884 0.31926 0.33263 0.33464 0.35323 0.36135 0.36381 0.37736 0.38260 0.39878 0.40470 0.41725 0.42147 0.43101 0.43646 0.44238 0.44264 0.45367 0.46355 0.46710 0.48873 0.49912 0.53232 0.54675 0.54733 0.57587 0.60418 0.62531 0.64499 0.66772 0.67152 0.75034 0.79060 0.79271 0.82359 0.89618 0.91132 0.93070 0.96097 0.96625 1.00398 1.01892 1.02429 1.03302 1.04458 1.07087 1.07329 1.09918 1.10209 1.10675 1.12441 1.12966 1.15235 1.17602 1.18825 1.19779 1.24944 1.26223 1.27129 1.28209 1.28951 1.39261 1.43965 1.48091 22.33571 22.55794 22.58061 22.59624 22.61447 22.61878 22.65984 22.66608 22.68065 22.70723 22.73533 22.82539 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 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 0.167893 0.379164 0.379161 -0.584514 -0.566511 -0.566510 -0.430701 -0.430698 -0.252912 -0.688822 -0.680300 -0.680300 0.221455 0.221454 0.213955 0.213975 0.213975 0.213956 0.230339 0.230338 0.221434 0.220923 0.216694 0.220923 0.225567 0.215321 0.216926 0.216926 0.215321 0.225567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.167893 0.379164 0.379161 -0.141605 -0.138581 -0.138579 -0.200362 -0.200359 -0.031478 -0.030283 -0.022485 -0.022486 0.00000 1.78743282e-06 -2.67131005e-01 7.02603136e-02 1.51671132e+02 -4.95760018e-05 1.40904513e+02 3.51440006e-05 -4.71789924e+00 8.92736348e+01 -0.0005 -0.0004 0.0005 4.6156 10.4657 11.3449 58.3546 81.2533 94.7971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.2122 81.0835 94.7834 107.0450 140.6727 149.5527 202.5049 207.4510 215.5625 261.5698 293.0227 342.4282 381.9152 382.4781 448.3375 511.4666 521.2984 552.4709 628.6913 629.6500 761.2085 774.2705 775.6961 790.4501 798.5980 811.8912 862.2125 909.7071 962.5888 969.3321 973.3543 987.6052 1032.2051 1046.0838 1051.5760 1060.4371 1064.8764 1108.2817 1109.4945 1175.4548 1188.3500 1230.7086 1243.9548 1244.9735 1257.2186 1281.9977 1310.7241 1312.0064 1317.2695 1375.8090 1386.4712 1386.5143 1388.9259 1453.7874 1453.8927 1468.5233 1469.3401 1471.2104 1471.2505 1478.7052 1483.8110 1489.4431 1494.3151 1517.0113 1593.7443 1601.7127 2977.0458 2977.3730 2977.4005 2993.2686 2993.6566 3009.6957 3039.8887 3041.4263 3050.8130 3073.5131 3073.9430 3074.1630 3080.6174 3082.7722 3083.3427 3108.7764 3116.4774 3148.3391 3.0054 2.1578 2.9102 2.6789 3.1870 3.2635 1.1119 1.0303 1.0662 2.6209 3.0972 2.1870 2.1689 4.0811 2.2515 3.5502 4.4596 3.3858 3.2699 3.8772 1.6429 1.8012 1.3129 1.1264 1.9318 2.1872 2.1824 1.3693 2.3314 2.3520 1.3493 2.0016 1.6996 1.4206 2.0467 2.0064 2.1003 1.5970 1.7325 1.1803 2.6427 1.4205 1.6588 1.3033 1.5603 1.2570 1.4343 1.4924 1.6356 4.6767 1.2332 1.2058 1.1997 2.5060 2.3910 1.1258 1.0505 1.0446 1.0420 1.0561 1.0764 1.0821 1.1019 1.0853 7.0062 6.1319 1.0349 1.0349 1.0350 1.0610 1.0610 1.0608 1.1006 1.1000 1.0994 1.1001 1.1000 1.0996 1.1012 1.1008 1.1006 1.0855 1.0914 1.0990 0.0060 0.0084 0.0154 0.0181 0.0372 0.0430 0.0269 0.0261 0.0292 0.1057 0.1567 0.1511 0.1864 0.3518 0.2666 0.5472 0.7140 0.6089 0.7615 0.9057 0.5609 0.6362 0.4655 0.4147 0.7259 0.8494 0.9559 0.6677 1.2727 1.3020 0.7532 1.1503 1.0669 0.9159 1.3334 1.3293 1.4033 1.1557 1.2566 0.9609 2.1988 1.2676 1.5123 1.1901 1.4530 1.2172 1.4518 1.5136 1.6721 5.2156 1.3967 1.3657 1.3636 3.1206 2.9777 1.4305 1.3363 1.3321 1.3289 1.3605 1.3963 1.4144 1.4498 1.4715 10.4851 9.2686 5.4038 5.4053 5.4059 5.6011 5.6026 5.6615 5.9923 5.9949 6.0289 6.1228 6.1241 6.1227 6.1574 6.1637 6.1650 6.1810 6.2456 6.4182 0.1022 0.0021 0.0643 0.0004 1.8140 0.0131 0.0969 0.0747 0.0065 0.0314 0.0131 0.3626 0.0937 7.7047 0.8282 1.2561 2.1582 1.5648 0.0692 0.2130 33.9219 3.1059 1.9574 0.0109 5.4713 24.6806 15.2795 0.2605 5.2991 0.3415 0.7441 1.7289 0.7492 7.0284 2.9283 15.1163 13.7219 2.7312 1.4134 2.2151 1.0960 0.1150 0.5622 0.7188 0.4990 0.7319 0.8559 0.7198 1.0617 0.0857 0.6427 0.8306 35.1912 8.7858 7.9729 6.1799 11.9222 17.7676 0.3593 0.5326 5.6149 17.2067 15.5548 4.8171 7.0014 1.3003 23.6554 67.9230 25.2019 29.3896 40.7668 21.9451 4.0339 16.6751 4.0912 117.1461 6.0031 49.3946 31.6893 90.6207 12.6582 0.3835 33.6499 35.7909 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 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 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