Gaussian 09 GINC-KIMIK2025 CBGUSER 000036111 EM64L-G09RevD.01 5-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:8,5,12,11,10,9,2,4,3,1,7,6/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:28CCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s5;s6;s7;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29339.inp" -scrdir="/scratch/" chk=000036111.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 000036111 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 2 3 5 13 4 14 15 6 16 17 7 18 19 8 20 21 7 9 10 22 23 24 11 25 12 26 12 27 28 1.5315 1.536 1.5272 1.0994 1.528 1.0965 1.0981 1.5091 1.0977 1.0965 1.5076 1.0973 1.0966 1.5164 1.0966 1.0969 1.4065 1.4033 1.4032 1.0939 1.0946 1.0952 1.3945 1.0874 1.3944 1.0875 1.3916 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 5 1 1 1 4 4 14 1 1 1 6 6 16 2 2 2 7 7 18 1 1 1 8 8 20 3 3 7 4 4 6 5 5 5 22 22 23 6 6 11 7 7 12 9 9 12 10 10 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 13 5 13 13 4 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 7 9 9 6 10 10 22 23 24 23 24 24 11 25 25 12 26 26 12 27 27 11 28 28 109.7352 110.9703 108.0199 110.6348 108.7821 108.6256 110.5434 110.7156 109.7949 109.1378 109.6749 106.8995 113.4226 110.1589 109.4542 107.7865 108.0571 107.7851 113.3322 109.2419 108.6498 108.0408 109.8705 107.5467 111.3856 110.9058 109.3351 109.6075 108.635 106.8389 121.5723 118.9988 119.3728 121.5136 119.0235 119.4055 111.9935 111.5077 109.7703 108.702 106.9675 107.7062 120.6541 120.2319 119.114 120.6441 120.2191 119.1368 119.9539 119.9946 120.0515 119.9498 120.0019 120.0483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 3 3 5 5 5 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 3 3 3 13 13 13 1 1 1 14 14 14 15 15 15 1 1 16 16 17 17 2 2 18 18 19 19 1 1 1 20 20 20 21 21 21 3 3 9 9 3 3 7 7 4 4 6 6 6 6 25 25 7 7 26 26 9 9 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 14 15 4 14 15 4 14 15 6 16 17 6 16 17 6 16 17 8 20 21 8 20 21 8 20 21 7 18 19 7 18 19 7 18 19 7 9 7 9 7 9 6 10 6 10 6 10 22 23 24 22 23 24 22 23 24 4 10 4 10 11 25 11 25 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 28 -62.4835 176.4503 58.6482 174.938 53.8718 -63.9303 55.9675 -65.0987 177.0991 47.2579 -73.6503 168.0064 170.0351 49.1269 -69.2164 -70.7205 168.3714 50.0281 -176.5957 61.0352 -56.5238 61.3486 -61.0205 -178.5795 -57.9903 179.6407 62.0816 47.4891 -73.0279 169.9183 169.4875 48.9706 -68.0833 -73.7138 165.7693 48.7154 -18.6543 164.0882 103.5812 -73.6763 -140.188 42.5545 -18.3921 164.3827 102.8031 -74.4222 -140.141 42.6337 -69.9305 52.1328 171.4088 53.1838 175.247 -65.477 169.5851 -68.3517 50.9243 3.8037 -178.9815 -178.9489 -1.734 178.5702 -1.4333 1.2514 -178.7521 178.5409 -1.484 1.2562 -178.7687 -0.2577 179.7514 179.7457 -0.2452 -0.262 179.7446 179.7626 -0.2308 -0.2437 179.7497 179.7472 -0.2594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5213 LenP2D= 18153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.81D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00425 0.00534 0.00639 0.01112 0.01302 0.01632 0.02095 0.02104 0.02105 0.02170 0.02175 0.02185 0.02713 0.03061 0.03532 0.03886 0.04098 0.04710 0.04921 0.05071 0.05293 0.05515 0.05650 0.05781 0.06077 0.07901 0.08118 0.08772 0.09505 0.09617 0.10178 0.11741 0.12548 0.14794 0.15669 0.16000 0.16000 0.16001 0.16006 0.16035 0.16177 0.18123 0.19591 0.22000 0.22341 0.23466 0.24064 0.24816 0.28179 0.28361 0.28823 0.30711 0.30841 0.31691 0.32313 0.33212 0.33798 0.33911 0.33983 0.34032 0.34042 0.34082 0.34110 0.34165 0.34234 0.34358 0.35073 0.35109 0.35265 0.35280 0.35866 0.40374 0.41599 0.44768 0.45929 0.46553 0.47437 RFO step: Lambda=-5.14794823D-08. 1 2 0.00081946 0.00000074 0.00000071 0.00000012 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 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.92535 2.92510 2.92713 2.10234 2.91618 2.09316 2.09713 2.88762 2.10200 2.09130 2.88529 2.09875 2.09262 2.91924 2.09866 2.09634 2.68981 2.68140 2.68085 2.08824 2.09131 2.08914 2.66529 2.07475 2.66539 2.07476 2.67389 2.07094 2.07096 1.90070 1.94249 1.88010 1.95981 1.89121 1.88716 1.93868 1.92166 1.90077 1.91511 1.91842 1.86781 1.98990 1.88701 1.92757 1.90006 1.90427 1.84955 1.97109 1.89901 1.92778 1.89808 1.91294 1.85075 2.00058 1.89955 1.89163 1.91170 1.90107 1.85359 2.12303 2.08326 2.07674 2.11418 2.08960 2.07921 1.95183 1.93622 1.93727 1.88019 1.87485 1.88042 2.12098 2.07481 2.08740 2.12002 2.07566 2.08751 2.08484 2.09797 2.10037 2.08456 2.09836 2.10026 -1.10063 3.05751 1.01458 3.01283 0.88779 -1.15514 0.94694 -1.17810 3.06215 0.81308 -1.30247 2.96441 2.97255 0.85699 -1.15931 -1.22742 2.94021 0.92391 -3.06861 1.06744 -0.94127 1.07862 -1.06852 -3.07723 -1.00697 3.12908 1.12037 0.84763 -1.26165 2.99677 2.97649 0.86720 -1.15756 -1.25719 2.91671 0.89195 -0.30679 2.85369 1.80150 -1.32121 -2.47071 0.68976 -0.31873 2.84462 1.79108 -1.32875 -2.47608 0.68727 -1.12811 0.97146 3.06158 1.01248 3.11205 -1.08102 3.03289 -1.15073 0.93939 0.04752 -3.11570 -3.11288 0.00708 3.11758 -0.02413 -0.00564 3.13584 3.11615 -0.02564 -0.00412 3.13727 0.00100 -3.14154 -3.14047 0.00017 -0.00053 3.14045 3.14126 -0.00094 0.00211 -3.13887 -3.13853 0.00367 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00006 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 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 0.00008 0.00008 -0.00003 -0.00001 0.00009 0.00003 0.00001 0.00016 -0.00010 0.00003 0.00008 0.00000 -0.00003 0.00009 -0.00006 0.00005 0.00007 0.00007 0.00009 0.00004 -0.00003 0.00010 0.00012 0.00001 0.00014 0.00000 0.00007 0.00004 0.00004 0.00008 -0.00004 0.00003 -0.00012 0.00008 -0.00002 0.00003 -0.00006 0.00008 -0.00008 0.00006 -0.00004 0.00014 0.00007 -0.00016 -0.00017 -0.00005 0.00019 0.00012 -0.00004 -0.00020 -0.00008 0.00008 0.00011 0.00000 0.00009 -0.00003 -0.00005 -0.00007 0.00007 -0.00001 -0.00002 0.00003 -0.00008 0.00003 0.00005 0.00017 0.00007 0.00002 0.00008 -0.00025 -0.00011 -0.00007 0.00013 -0.00007 -0.00008 0.00013 -0.00005 0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00034 0.00046 0.00049 0.00047 0.00059 0.00062 0.00050 0.00062 0.00065 -0.00033 -0.00025 -0.00042 -0.00041 -0.00033 -0.00050 -0.00045 -0.00037 -0.00055 0.00012 0.00012 0.00001 0.00014 0.00013 0.00002 0.00012 0.00012 0.00001 0.00001 0.00006 0.00006 -0.00010 -0.00005 -0.00005 -0.00015 -0.00010 -0.00011 0.00010 0.00013 0.00016 0.00018 0.00026 0.00029 -0.00025 -0.00028 -0.00027 -0.00030 -0.00014 -0.00016 0.00101 0.00127 0.00119 0.00109 0.00135 0.00127 0.00110 0.00137 0.00129 0.00019 0.00021 0.00016 0.00019 -0.00012 -0.00007 -0.00010 -0.00005 -0.00013 -0.00009 -0.00015 -0.00011 -0.00003 0.00006 -0.00008 0.00000 0.00002 0.00007 -0.00001 0.00003 0.00007 0.00002 -0.00002 -0.00006 -0.00010 -0.00008 0.00006 -0.00002 0.00003 0.00001 -0.00002 0.00007 -0.00002 -0.00003 -0.00004 -0.00003 0.00002 -0.00003 -0.00002 0.00000 -0.00008 -0.00011 -0.00010 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00010 -0.00001 -0.00001 0.00013 0.00006 0.00003 -0.00010 -0.00011 -0.00002 0.00008 0.00003 0.00004 -0.00011 -0.00010 0.00007 -0.00001 0.00003 -0.00005 -0.00003 -0.00004 0.00011 -0.00004 -0.00005 0.00001 0.00002 0.00000 0.00006 -0.00003 -0.00007 0.00010 -0.00003 -0.00003 0.00007 0.00005 -0.00009 0.00003 0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 0.00004 0.00002 0.00003 -0.00003 0.00007 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00019 0.00026 0.00014 0.00019 0.00026 0.00013 0.00016 0.00023 0.00010 -0.00032 -0.00029 -0.00041 -0.00022 -0.00019 -0.00031 -0.00037 -0.00035 -0.00047 0.00017 0.00028 0.00018 0.00002 0.00014 0.00003 0.00023 0.00034 0.00024 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00000 -0.00006 0.00020 0.00047 0.00021 0.00048 0.00030 0.00057 -0.00013 -0.00005 -0.00020 -0.00012 -0.00012 -0.00003 0.00059 0.00060 0.00060 0.00046 0.00047 0.00047 0.00051 0.00052 0.00052 0.00006 -0.00002 -0.00021 -0.00030 -0.00003 -0.00012 0.00024 0.00014 0.00010 0.00000 0.00018 0.00009 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0.00006 0.00036 0.00046 0.00025 0.00000 0.00008 0.00002 -0.00009 -0.00001 -0.00007 -0.00019 -0.00011 -0.00017 0.00031 0.00060 0.00037 0.00067 0.00056 0.00086 -0.00038 -0.00033 -0.00048 -0.00042 -0.00026 -0.00020 0.00160 0.00187 0.00180 0.00155 0.00182 0.00174 0.00161 0.00188 0.00181 0.00025 0.00019 -0.00005 -0.00011 -0.00015 -0.00019 0.00014 0.00010 -0.00003 -0.00009 0.00003 -0.00003 -0.00008 -0.00006 -0.00003 -0.00002 0.00003 0.00000 0.00009 0.00006 -0.00001 0.00002 -0.00002 0.00001 2.92534 2.92510 2.92716 2.10230 2.91630 2.09320 2.09713 2.88785 2.10189 2.09131 2.88532 2.09873 2.09261 2.91931 2.09859 2.09639 2.68980 2.68137 2.68084 2.08829 2.09128 2.08927 2.66540 2.07474 2.66551 2.07473 2.67385 2.07097 2.07099 1.90092 1.94251 1.88016 1.95958 1.89118 1.88712 1.93878 1.92163 1.90089 1.91492 1.91837 1.86785 1.99003 1.88710 1.92736 1.89986 1.90418 1.84984 1.97117 1.89892 1.92759 1.89802 1.91302 1.85092 2.00055 1.89957 1.89170 1.91162 1.90097 1.85373 2.12308 2.08314 2.07681 2.11411 2.08960 2.07927 1.95196 1.93627 1.93727 1.88031 1.87463 1.88034 2.12088 2.07501 2.08730 2.11992 2.07583 2.08744 2.08489 2.09794 2.10036 2.08459 2.09835 2.10024 -1.10010 3.05824 1.01521 3.01349 0.88864 -1.15439 0.94760 -1.17726 3.06290 0.81244 -1.30301 2.96358 2.97192 0.85648 -1.16012 -1.22825 2.93949 0.92289 -3.06832 1.06784 -0.94109 1.07878 -1.06826 -3.07718 -1.00661 3.12954 1.12062 0.84763 -1.26157 2.99679 2.97639 0.86719 -1.15763 -1.25738 2.91660 0.89178 -0.30648 2.85429 1.80187 -1.32054 -2.47015 0.69062 -0.31911 2.84430 1.79060 -1.32917 -2.47634 0.68707 -1.12651 0.97333 3.06338 1.01403 3.11387 -1.07927 3.03450 -1.14884 0.94121 0.04777 -3.11551 -3.11294 0.00697 3.11742 -0.02433 -0.00550 3.13593 3.11613 -0.02573 -0.00409 3.13725 0.00093 3.14158 -3.14051 0.00015 -0.00050 3.14045 3.14135 -0.00088 0.00210 -3.13885 -3.13855 0.00368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.004673 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.176883e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 2 3 5 13 4 14 15 6 16 17 7 18 19 8 20 21 7 9 10 22 23 24 11 25 12 26 12 27 28 1.548 1.5479 1.549 1.1125 1.5432 1.1077 1.1098 1.5281 1.1123 1.1067 1.5268 1.1106 1.1074 1.5448 1.1106 1.1093 1.4234 1.4189 1.4186 1.105 1.1067 1.1055 1.4104 1.0979 1.4105 1.0979 1.415 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 3 3 5 1 1 1 4 4 14 1 1 1 6 6 16 2 2 2 7 7 18 1 1 1 8 8 20 3 3 7 4 4 6 5 5 5 22 22 23 6 6 11 7 7 12 9 9 12 10 10 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 13 5 13 13 4 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 7 9 9 6 10 10 22 23 24 23 24 24 11 25 25 12 26 26 12 27 27 11 28 28 108.9021 111.2965 107.7217 112.2888 108.3581 108.1263 111.0782 110.1032 108.9063 109.7278 109.9174 107.0178 114.0126 108.1176 110.4416 108.8655 109.1067 105.9713 112.935 108.8051 110.4537 108.7518 109.6036 106.04 114.6249 108.8362 108.3826 109.5324 108.9233 106.203 121.6408 119.3618 118.9887 121.1334 119.7253 119.1298 111.8313 110.9372 110.9975 107.7272 107.4211 107.7401 121.523 118.878 119.599 121.4681 118.9264 119.6055 119.4528 120.2048 120.3424 119.4364 120.2274 120.3362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 3 3 5 5 5 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 3 3 3 13 13 13 1 1 1 14 14 14 15 15 15 1 1 16 16 17 17 2 2 18 18 19 19 1 1 1 20 20 20 21 21 21 3 3 9 9 3 3 7 7 4 4 6 6 6 6 25 25 7 7 26 26 9 9 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 14 15 4 14 15 4 14 15 6 16 17 6 16 17 6 16 17 8 20 21 8 20 21 8 20 21 7 18 19 7 18 19 7 18 19 7 9 7 9 7 9 6 10 6 10 6 10 22 23 24 22 23 24 22 23 24 4 10 4 10 11 25 11 25 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 -63.0617 175.1827 58.1313 172.6224 50.8667 -66.1846 54.2554 -67.5003 175.4484 46.5862 -74.6261 169.8482 170.3144 49.1021 -66.4236 -70.326 168.4617 52.9359 -175.8182 61.1597 -53.9309 61.8001 -61.222 -176.3125 -57.6949 179.2831 64.1925 48.5656 -72.2873 171.7023 170.5401 49.6871 -66.3232 -72.0319 167.1151 51.1048 -17.5776 163.5043 103.2184 -75.6997 -141.5613 39.5206 -18.2618 162.9848 102.6214 -76.132 -141.869 39.3776 -64.6359 55.6605 175.4156 58.0108 178.3072 -61.9377 173.7718 -65.9318 53.8233 2.723 -178.5164 -178.355 0.4057 178.624 -1.3828 -0.323 179.6702 178.5424 -1.469 -0.2361 179.7525 0.0574 180.003 -179.9358 0.0098 -0.0303 179.9346 179.9812 -0.0539 0.1208 -179.844 -179.8246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:8,5,12,11,10,9,2,4,3,1,7,6/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:28CCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s5;s6;s7;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531485 0.000000 1.536001 2.508667 0.000000 2.514515 1.528046 2.985877 0.000000 1.527203 2.520298 2.518930 3.870461 0.000000 2.545472 2.885210 1.509077 2.543197 3.874184 0.000000 2.894684 2.536234 2.545249 1.507577 4.368778 1.406534 0.000000 2.514084 3.870081 2.997589 5.024187 1.516372 4.447419 5.245076 0.000000 3.828783 4.279431 2.509906 3.821085 5.024865 1.403252 2.425621 5.328799 0.000000 4.288457 3.820229 3.823199 2.508868 5.771516 2.425976 1.403196 6.605455 2.784012 0.000000 4.963872 5.138939 3.800724 4.311251 6.277825 2.430846 2.804365 6.670029 1.394469 2.412140 0.000000 5.148138 4.954954 4.313139 3.799339 6.590913 2.804760 2.430617 7.218075 2.412250 1.394400 1.391604 0.000000 1.099363 2.143762 2.157607 2.695066 2.147884 2.871989 3.097788 2.725905 4.076630 4.379287 5.117702 5.240495 0.000000 2.176154 1.096460 3.470700 2.153069 2.727910 3.934778 3.461541 4.133795 5.336959 4.643566 6.161798 5.874470 2.519292 0.000000 2.165694 1.098073 2.733049 2.161141 2.794314 3.136825 2.899448 4.207692 4.421966 4.101629 5.280476 5.150359 3.057929 1.762945 0.000000 2.174041 2.866273 1.097727 3.548390 2.681758 2.119994 3.126900 3.226727 2.872592 4.334302 4.153122 4.745478 3.064523 3.828719 2.655286 0.000000 2.164163 3.451268 1.096535 3.890784 2.830849 2.122624 3.335628 2.717266 2.665559 4.490238 4.022244 4.764643 2.419806 4.304599 3.776751 1.772774 0.000000 2.855401 2.155028 3.539886 1.097299 4.201705 3.122612 2.121670 5.222973 4.332050 2.880667 4.747650 4.159603 2.598120 2.407483 3.053485 4.306810 4.249029 0.000000 3.450797 2.146890 3.898264 1.096598 4.658985 3.352733 2.144563 5.939009 4.512836 2.695620 4.792968 4.053181 3.732936 2.521621 2.405489 4.266667 4.877603 1.769786 0.000000 2.174839 2.785604 2.781971 4.220837 1.096552 4.130171 4.661316 2.148904 5.214251 6.041666 6.471309 6.821898 3.069210 3.070298 2.611315 2.492558 3.241134 4.776606 4.847389 0.000000 2.155184 2.725731 3.467761 4.117886 1.096897 4.682425 4.927318 2.136715 5.927723 6.306071 7.108849 7.269639 2.484186 2.473661 3.113689 3.700687 3.816098 4.286178 4.807590 1.761384 0.000000 2.868124 4.278415 2.756339 5.315972 2.176829 4.206184 5.241219 1.093949 4.848131 6.543655 6.232923 6.964298 3.214836 4.768931 4.472071 2.811246 2.252480 5.637549 6.242145 2.470371 3.060357 0.000000 2.721208 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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 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 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 1.17429 0.81412 0.72370 0.53744 0.87112 0.86227 0.90105 0.00090 -0.01136 0.11461 1.17425 0.81418 0.72178 0.63379 0.88047 0.89095 0.90790 0.11237 0.14497 0.20345 1.17421 0.81407 0.72210 0.66465 0.87473 0.90738 0.91902 0.09616 0.19256 0.24412 1.17420 0.81414 0.72290 0.63901 0.88247 0.89755 0.92081 0.12230 0.17806 0.22033 1.17425 0.81419 0.72552 0.61291 0.88238 0.88866 0.90880 0.12820 0.10620 0.18886 1.17435 0.81380 0.75340 0.40812 0.91312 0.92243 0.76807 -0.07926 -0.14842 0.19596 1.17435 0.81381 0.75436 0.39916 0.92453 0.91058 0.76886 -0.11487 -0.11299 0.20038 1.17420 0.81432 0.72560 0.67778 0.92016 0.89453 0.91330 0.22259 0.16767 0.22165 1.17434 0.81400 0.75140 0.53438 0.92926 0.93634 0.77150 0.04029 0.20086 0.25345 1.17434 0.81400 0.75153 0.53457 0.92839 0.93740 0.77089 0.04493 0.19590 0.25242 1.17437 0.81411 0.75416 0.50940 0.93223 0.93180 0.76658 0.05891 0.07128 0.24233 1.17437 0.81412 0.75406 0.51115 0.94196 0.92195 0.76689 0.15382 -0.02796 0.24269 0.52118 0.25781 0.51951 0.27125 0.51787 0.26584 0.51600 0.25848 0.51881 0.24613 0.51681 0.25602 0.51804 0.25770 0.51903 0.27242 0.52022 0.27137 0.51806 0.25086 0.51575 0.26926 0.51588 0.26645 0.52175 0.23969 0.52160 0.24116 0.52150 0.24957 0.52148 0.24954 -0.8077 -0.2880 -0.0090 0.8576 -70.5057 -68.9089 -75.6074 0.1540 -0.4186 1.1679 1.1683 2.7651 -3.9334 0.1540 -0.4186 1.1679 49.2132 0.2628 0.8505 18.2637 -2.1277 -1.7524 0.3786 -2.5634 0.9101 0.0987 -2357.3328 -724.9603 -144.8150 37.3944 -14.6081 30.2865 5.8769 -0.9150 0.9492 -519.4454 -460.0813 -155.4755 10.0116 0.1136 3.1236 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:8,5,12,11,10,9,2,4,3,1,7,6/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:28CCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s5;s6;s7;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.548031 0.000000 1.547896 2.518905 0.000000 2.548738 1.543175 3.015057 0.000000 1.548969 2.556849 2.571774 3.922163 0.000000 2.579924 2.901503 1.528064 2.569926 3.943187 0.000000 2.939031 2.559086 2.577403 1.526827 4.441496 1.423385 0.000000 2.603802 3.960037 3.138376 5.143722 1.544798 4.608355 5.400367 0.000000 3.876250 4.312482 2.544527 3.860583 5.111261 1.418936 2.448886 5.510451 0.000000 4.350417 3.860562 3.866758 2.547896 5.859932 2.450411 1.418646 6.780200 2.801652 0.000000 5.035547 5.195120 3.855255 4.372842 6.384088 2.468876 2.846513 6.869864 1.410411 2.439914 0.000000 5.227731 5.012410 4.375540 3.856725 6.701260 2.848123 2.468008 7.421646 2.440070 1.410466 1.414960 0.000000 1.112509 2.163914 2.172186 2.715748 2.170075 2.902035 3.128210 2.819269 4.116010 4.432301 5.180711 5.311354 0.000000 2.191346 1.107650 3.488269 2.182253 2.734335 3.968007 3.502423 4.184236 5.386025 4.706383 6.237207 5.953125 2.549968 0.000000 2.177440 1.109754 2.725226 2.186265 2.839590 3.131176 2.914101 4.293460 4.433141 4.127648 5.314259 5.188262 3.080430 1.782682 0.000000 2.168894 2.859889 1.112333 3.581390 2.710079 2.161357 3.178042 3.336032 2.944238 4.396868 4.240743 4.834045 3.075115 3.817595 2.620996 0.000000 2.194823 3.484778 1.106671 3.947828 2.881062 2.160270 3.391294 2.862622 2.704690 4.558124 4.083741 4.845420 2.467926 4.347635 3.781183 1.771844 0.000000 2.882541 2.172505 3.571053 1.110613 4.233168 3.164439 2.157522 5.321131 4.384977 2.949012 4.828699 4.242813 2.606635 2.439260 3.086657 4.342549 4.314275 0.000000 3.509068 2.191342 3.953260 1.107369 4.739987 3.392887 2.166104 6.078740 4.563306 2.718170 4.855441 4.097481 3.768760 2.569697 2.476583 4.332023 4.953306 1.771826 0.000000 2.177949 2.796833 2.815976 4.255454 1.110565 4.178479 4.715964 2.183332 5.285675 6.108896 6.560520 6.912091 3.086106 3.050605 2.625630 2.496614 3.267444 4.798415 4.917147 0.000000 2.171108 2.730815 3.514040 4.130671 1.109334 4.734934 4.970102 2.174519 6.002217 6.364731 7.199216 7.354981 2.509318 2.440670 3.134741 3.720014 3.883252 4.279295 4.839933 1.775255 0.000000 2.926350 4.359526 2.876053 5.422827 2.208432 4.345060 5.378002 1.105048 5.009020 6.697743 6.408907 7.145746 3.256011 4.817938 4.559524 2.934207 2.347977 5.716153 6.381027 2.534822 3.107278 0.000000 2.845142 4.259098 3.474861 5.240617 2.198398 4.780033 5.501198 1.106674 5.653787 6.825098 6.950081 7.462746 2.608506 4.416579 4.830237 3.970406 3.049379 5.193698 6.246851 3.109643 2.564166 1.786221 0.000000 3.554516 4.749667 4.158992 6.056273 2.198295 5.657435 6.421693 1.105527 6.554783 7.818695 7.928625 8.487755 3.807203 4.809428 4.980472 4.188609 3.907618 6.239158 6.924088 2.547711 2.486168 1.781806 1.786755 0.000000 4.213610 4.930114 2.723851 4.739954 5.211289 2.173366 3.439860 5.338221 1.097912 3.899559 2.173561 3.434536 4.487272 5.996007 4.994339 2.959685 2.510955 5.255116 5.509848 5.340216 6.206055 4.647137 5.520924 6.331524 0.000000 4.971196 4.208758 4.747546 2.731405 6.465833 3.441238 2.173637 7.505752 3.899562 1.097913 3.434480 2.173682 4.996472 4.869663 4.502045 5.270136 5.506228 2.972457 2.527551 6.726211 6.819899 7.540618 7.520744 8.514354 4.997467 0.000000 6.005663 6.257636 4.722606 5.468691 7.287370 3.458431 3.942380 7.639650 2.178410 3.436842 1.095895 2.183979 6.138241 7.311360 6.336183 5.029189 4.788431 5.900870 5.931580 7.436613 8.156379 7.069414 7.711954 8.683391 2.504047 4.344664 0.000000 6.291810 5.985955 5.471400 4.726150 7.778485 3.944004 3.457904 8.510414 3.436907 2.178710 2.183923 1.095906 6.334976 6.876248 6.146451 5.906148 5.920842 5.035344 4.804609 7.983716 8.400631 8.233083 8.524027 9.579557 4.344553 2.504591 2.522084 0.000000 1.9997735 0.5627780 0.4541386 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5195 LenP2D= 18030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.30D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.952987279961 -466.049320915282 -0.096333635322 -466.224979242470 -0.175658327188 -466.224705035289 0.000274207182 -466.226937566462 -0.002232531173 -466.227230074787 -0.000292508325 -466.227244731522 -0.000014656735 -466.227197189127 0.000047542395 -466.227197363305 -0.000000174178 -466.227197399091 -0.000000035786 -466.227197436707 -0.000000037616 -466.227197438151 -0.000000001445 -466.227197438436 -0.000000000285 -466.227197438450 -0.000000000014 -466.227197438450 -0.000000000001 -466.227197438 15 4.643158848609e+02 -2.448857527005e+03 8.346404345571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.17790326e-01 -1.13326187e-01 -3.55147444e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000707381 -0.002578656 0.012354358 0.002805564 0.000021086 -0.002856220 0.002865991 -0.002900746 -0.007746080 -0.002240498 -0.002435751 0.003843820 0.000314254 -0.001298909 -0.006372539 -0.003938943 0.002355375 0.003810891 -0.000930588 -0.005750879 -0.002580509 -0.011332272 0.006768321 0.001757460 0.000224318 0.003846383 -0.000388349 0.002638936 -0.003269498 0.000218345 0.005136180 0.013282325 0.001484148 0.012179115 -0.007387446 -0.001987846 0.000212864 -0.000021074 -0.007509179 -0.005731017 -0.004355413 -0.001595442 -0.000435444 0.001582294 0.007111505 -0.005241098 0.001960122 0.006995358 -0.002187853 0.006391616 -0.000335499 -0.000935225 -0.004472278 -0.006923841 0.004732445 -0.006215582 0.000497790 0.001265895 -0.000954136 0.007977100 -0.003810610 -0.006928230 -0.001163680 0.003194947 0.005819018 0.001025543 0.001420807 0.000581763 -0.007108187 -0.007530949 0.003111852 -0.000289384 -0.003908278 0.005865964 0.000443139 0.000494151 -0.006934859 -0.000359334 0.004630311 0.005281517 0.000299333 0.006814379 -0.001364180 -0.000602702 0.013282325 0.004792991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.233470740878 -466.233480160709 -0.000009419831 -466.233480156191 0.000000004518 -466.233480170982 -0.000000014791 -466.233480171681 -0.000000000699 -466.233480171932 -0.000000000251 -466.233480171941 -0.000000000009 -466.233480171945 -0.000000000004 -466.233480172 8 4.636180391751e+02 -2.429144838127e+03 8.251912068021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -9.902958 -9.902624 -9.895860 -9.895689 -9.895386 -9.893196 -9.893124 -9.893053 -9.890714 -9.888500 -9.887723 -9.880089 -0.777145 -0.737327 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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 -9.90296 -9.90262 -9.89586 -9.89569 -9.89539 -9.89320 -9.89312 -9.89305 -9.89071 -9.88850 -9.88772 -9.88009 -0.77715 -0.73733 -0.69516 -0.68072 -0.65111 -0.63185 -0.57508 -0.54691 -0.53089 -0.51471 -0.48339 -0.44296 -0.41993 -0.40511 -0.38578 -0.38307 -0.38169 -0.36905 -0.35167 -0.34586 -0.33925 -0.33557 -0.31927 -0.30378 -0.29683 -0.29388 -0.28583 -0.27425 -0.26034 -0.25913 -0.21044 -0.20316 -0.02974 -0.02349 0.08644 0.09137 0.09974 0.10528 0.11197 0.11866 0.13099 0.13411 0.13945 0.14335 0.15508 0.15729 0.16121 0.17145 0.17769 0.17836 0.18545 0.19310 0.20398 0.21114 0.21848 0.22314 0.23000 0.24632 0.25106 0.26133 0.26280 0.27780 0.28491 0.29970 0.31531 0.32141 0.32445 0.33107 0.34084 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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 1.17434 0.81414 0.72256 0.55237 0.86046 0.85433 0.89588 0.00129 -0.00810 0.12492 1.17429 0.81420 0.72083 0.64636 0.87371 0.88242 0.90120 0.11211 0.13773 0.19527 1.17425 0.81410 0.72021 0.68346 0.86455 0.90141 0.91146 0.09992 0.19787 0.23009 1.17425 0.81416 0.72099 0.66247 0.87335 0.88966 0.91354 0.12535 0.17995 0.21106 1.17431 0.81422 0.72346 0.63422 0.86890 0.88034 0.90081 0.11775 0.10929 0.17895 1.17439 0.81385 0.75237 0.43701 0.90235 0.91360 0.76375 -0.08124 -0.16361 0.19807 1.17440 0.81385 0.75300 0.42976 0.91501 0.90094 0.76382 -0.11639 -0.12447 0.20394 1.17425 0.81436 0.72384 0.69228 0.91067 0.88497 0.90705 0.21668 0.17352 0.22116 1.17438 0.81403 0.75084 0.55072 0.92026 0.92869 0.76702 0.03958 0.19321 0.25819 1.17438 0.81403 0.75081 0.55054 0.91850 0.93031 0.76723 0.04478 0.18908 0.25751 1.17441 0.81415 0.75372 0.52607 0.92299 0.92219 0.76146 0.06028 0.06924 0.24748 1.17441 0.81416 0.75368 0.52772 0.93438 0.91075 0.76147 0.14742 -0.02205 0.24763 0.51550 0.28008 0.51475 0.28317 0.51285 0.27892 0.50994 0.27761 0.51439 0.25616 0.51114 0.26925 0.51338 0.26559 0.51338 0.29121 0.51475 0.28483 0.51320 0.26176 0.51074 0.27756 0.51103 0.27375 0.51706 0.25216 0.51694 0.25381 0.51660 0.25926 0.51663 0.25905 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.007805 -0.458135 -0.597320 -0.564774 -0.402247 0.289448 0.286135 -0.718786 -0.396928 -0.397173 -0.252001 -0.249577 0.204419 0.202075 0.208232 0.212451 0.229450 0.219613 0.221023 0.195407 0.200417 0.225040 0.211705 0.215221 0.230788 0.229259 0.224136 0.224318 0.00000 -3.27066729e-01 -1.12330453e-01 -1.05762630e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8313 -0.2855 -0.0269 0.8794 -70.1815 -68.7892 -76.2470 0.0113 -0.3477 1.1456 1.5577 2.9500 -4.5078 0.0113 -0.3477 1.1456 47.0544 0.1657 0.5919 17.4806 -1.1477 -1.8905 -0.9148 -2.6043 0.4777 0.2528 -2447.3375 -732.7871 -147.3221 39.9709 -17.7161 34.7809 5.2523 -5.1290 0.1970 -535.6706 -481.8294 -158.9531 9.0427 -0.9737 5.0059 0 -466.2334802 3.561E-9 2.834E-5 1.1581437,2.1932641,-3.3514078,0.0084034,-0.2585433,0.8517039 C01 [X(C12H16)] -0.3270667 -0.1123305 -0.0105763 @ 0.000033837 -0.000027940 -0.000008411 -0.000047728 0.000037764 0.000018444 -0.000098373 0.000053580 0.000052011 0.000030549 -0.000033677 -0.000017012 0.000006943 -0.000006261 0.000040488 0.000083609 -0.000034503 -0.000016855 0.000018365 0.000024331 0.000001903 0.000055087 0.000004476 -0.000037238 -0.000077913 0.000014520 0.000018279 -0.000043887 -0.000070021 -0.000000161 0.000040434 -0.000042045 -0.000003982 0.000011672 0.000033554 0.000010662 -0.000010228 0.000014525 0.000003134 -0.000005782 -0.000009911 -0.000011909 -0.000000636 -0.000005064 0.000003615 0.000024999 -0.000010504 -0.000024579 0.000003968 -0.000010618 -0.000033809 -0.000012660 0.000009007 0.000009032 -0.000023458 0.000000983 0.000022207 0.000000475 0.000021870 -0.000021984 -0.000008926 0.000001292 -0.000020917 0.000005371 0.000031413 -0.000001632 -0.000008612 0.000001241 -0.000001570 -0.000025597 0.000028878 0.000004577 0.000024595 -0.000000506 -0.000002786 0.000005104 -0.000003312 0.000010234 0.000010993 -0.000005276 0.000002432 0.000007800 -0.000017794 0.000005826 144.1284 AuxInfo=1/0/N:8,5,12,11,10,9,2,4,3,1,7,6/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:28CCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s5;s6;s7;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000036111 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:8,5,12,11,10,9,2,4,3,1,7,6/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:28CCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s5;s6;s7;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29813.inp" -scrdir="/scratch/" chk=000036111-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 000036111 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000209 0.000042 0.013458 0.005064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.1021056786 152 352 152 44 44 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 28 28 28 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 0 144.1284 AuxInfo=1/0/N:8,5,12,11,10,9,2,4,3,1,7,6/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:28CCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s5;s6;s7;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.548031 0.000000 1.547896 2.518905 0.000000 2.548738 1.543175 3.015057 0.000000 1.548969 2.556849 2.571774 3.922163 0.000000 2.579925 2.901503 1.528064 2.569925 3.943187 0.000000 2.939031 2.559085 2.577404 1.526827 4.441495 1.423385 0.000000 2.603802 3.960037 3.138376 5.143722 1.544798 4.608355 5.400366 0.000000 3.876250 4.312482 2.544528 3.860583 5.111261 1.418936 2.448886 5.510452 0.000000 4.350416 3.860562 3.866758 2.547896 5.859932 2.450411 1.418646 6.780200 2.801652 0.000000 5.035547 5.195120 3.855255 4.372842 6.384088 2.468875 2.846513 6.869863 1.410410 2.439914 0.000000 5.227731 5.012410 4.375541 3.856725 6.701260 2.848123 2.468008 7.421647 2.440070 1.410466 1.414960 0.000000 1.112509 2.163914 2.172187 2.715747 2.170075 2.902035 3.128209 2.819269 4.116010 4.432301 5.180711 5.311354 0.000000 2.191347 1.107651 3.488270 2.182254 2.734335 3.968007 3.502424 4.184236 5.386026 4.706383 6.237207 5.953125 2.549968 0.000000 2.177441 1.109754 2.725227 2.186264 2.839591 3.131175 2.914101 4.293460 4.433141 4.127648 5.314259 5.188262 3.080431 1.782682 0.000000 2.168894 2.859889 1.112333 3.581390 2.710079 2.161357 3.178042 3.336032 2.944238 4.396868 4.240743 4.834046 3.075116 3.817596 2.620996 0.000000 2.194823 3.484778 1.106671 3.947828 2.881062 2.160270 3.391294 2.862623 2.704690 4.558124 4.083740 4.845420 2.467926 4.347636 3.781184 1.771845 0.000000 2.882541 2.172506 3.571054 1.110613 4.233168 3.164439 2.157522 5.321131 4.384977 2.949012 4.828699 4.242813 2.606635 2.439260 3.086657 4.342550 4.314276 0.000000 3.509069 2.191343 3.953260 1.107370 4.739987 3.392887 2.166104 6.078741 4.563306 2.718169 4.855441 4.097481 3.768761 2.569698 2.476583 4.332024 4.953307 1.771826 0.000000 2.177950 2.796833 2.815976 4.255454 1.110565 4.178479 4.715964 2.183332 5.285675 6.108896 6.560520 6.912091 3.086106 3.050606 2.625631 2.496614 3.267445 4.798416 4.917147 0.000000 2.171108 2.730816 3.514040 4.130671 1.109335 4.734935 4.970102 2.174519 6.002217 6.364731 7.199216 7.354981 2.509318 2.440670 3.134742 3.720014 3.883253 4.279296 4.839933 1.775255 0.000000 2.926350 4.359527 2.876053 5.422827 2.208432 4.345061 5.378003 1.105048 5.009020 6.697743 6.408907 7.145746 3.256011 4.817938 4.559525 2.934208 2.347978 5.716154 6.381027 2.534822 3.107278 0.000000 2.845142 4.259098 3.474861 5.240616 2.198398 4.780033 5.501198 1.106675 5.653788 6.825098 6.950081 7.462746 2.608506 4.416579 4.830238 3.970407 3.049380 5.193699 6.246851 3.109643 2.564167 1.786221 0.000000 3.554516 4.749667 4.158991 6.056273 2.198295 5.657435 6.421693 1.105527 6.554784 7.818695 7.928625 8.487756 3.807203 4.809428 4.980472 4.188609 3.907619 6.239159 6.924089 2.547711 2.486168 1.781806 1.786755 0.000000 4.213610 4.930113 2.723850 4.739953 5.211288 2.173366 3.439860 5.338221 1.097912 3.899559 2.173560 3.434536 4.487272 5.996007 4.994338 2.959685 2.510954 5.255116 5.509848 5.340215 6.206056 4.647138 5.520924 6.331524 0.000000 4.971196 4.208758 4.747546 2.731405 6.465832 3.441238 2.173637 7.505751 3.899561 1.097913 3.434480 2.173682 4.996472 4.869664 4.502044 5.270136 5.506228 2.972456 2.527551 6.726211 6.819899 7.540619 7.520744 8.514354 4.997467 0.000000 6.005663 6.257635 4.722606 5.468691 7.287369 3.458430 3.942380 7.639650 2.178409 3.436842 1.095895 2.183980 6.138241 7.311360 6.336183 5.029189 4.788430 5.900870 5.931579 7.436612 8.156379 7.069414 7.711954 8.683391 2.504046 4.344664 0.000000 6.291810 5.985954 5.471400 4.726149 7.778484 3.944004 3.457904 8.510413 3.436907 2.178710 2.183923 1.095906 6.334975 6.876248 6.146450 5.906148 5.920842 5.035344 4.804609 7.983716 8.400631 8.233083 8.524027 9.579557 4.344553 2.504590 2.522084 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:8,5,12,11,10,9,2,4,3,1,7,6/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:28CCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s5;s6;s7;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9997734 0.5627780 0.4541386 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= 5460 NPrTT= 27328 LenC2= 5195 LenP2D= 18030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.30D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.982220552468 -466.069906780930 -0.087686228462 -466.231601729271 -0.161694948342 -466.231283516985 0.000318212287 -466.233186638284 -0.001903121299 -466.233433923621 -0.000247285337 -466.233448975413 -0.000015051792 -466.233444547658 0.000004427755 -466.233444689000 -0.000000141342 -466.233444729526 -0.000000040526 -466.233444765476 -0.000000035950 -466.233444768712 -0.000000003236 -466.233444768887 -0.000000000176 -466.233444768899 -0.000000000012 -466.233444768897 0.000000000002 -466.233444769 15 4.636181727287e+02 -2.429144984915e+03 8.251912617388e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.46D-15 1.15D-09 XBig12= 2.20D+02 8.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.46D-15 1.15D-09 XBig12= 5.63D+01 1.71D+00. 84 vectors produced by pass 2 Test12= 5.46D-15 1.15D-09 XBig12= 2.18D-01 5.10D-02. 84 vectors produced by pass 3 Test12= 5.46D-15 1.15D-09 XBig12= 3.36D-05 6.07D-04. 39 vectors produced by pass 4 Test12= 5.46D-15 1.15D-09 XBig12= 4.43D-09 5.84D-06. 3 vectors produced by pass 5 Test12= 5.46D-15 1.15D-09 XBig12= 6.59D-13 6.78D-08. 2 vectors produced by pass 6 Test12= 5.46D-15 1.15D-09 XBig12= 5.50D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 380 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.500 2.077 129.473 2.978 -3.635 77.598 253.968 2.763 245.094 8.103 -12.823 132.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1181S Fri May 5 06:18:37 2017 -9.90296 -9.90262 -9.89585 -9.89569 -9.89539 -9.89320 -9.89312 -9.89305 -9.89071 -9.88850 -9.88772 -9.88009 -0.77714 -0.73732 -0.69516 -0.68072 -0.65111 -0.63185 -0.57508 -0.54691 -0.53088 -0.51471 -0.48338 -0.44296 -0.41993 -0.40511 -0.38578 -0.38307 -0.38169 -0.36905 -0.35167 -0.34586 -0.33925 -0.33557 -0.31927 -0.30378 -0.29683 -0.29388 -0.28583 -0.27425 -0.26034 -0.25913 -0.21044 -0.20316 -0.02974 -0.02349 0.08644 0.09137 0.09974 0.10528 0.11197 0.11866 0.13099 0.13411 0.13946 0.14335 0.15508 0.15729 0.16121 0.17146 0.17769 0.17836 0.18545 0.19310 0.20398 0.21114 0.21848 0.22314 0.23000 0.24632 0.25106 0.26133 0.26280 0.27780 0.28489 0.29970 0.31531 0.32141 0.32445 0.33108 0.34083 0.35358 0.35741 0.36393 0.36698 0.38004 0.38604 0.40130 0.40535 0.41468 0.41934 0.42743 0.43729 0.44010 0.45946 0.46146 0.47878 0.49188 0.50360 0.51014 0.54926 0.55292 0.57067 0.58987 0.60516 0.63641 0.64465 0.67147 0.70193 0.75086 0.77749 0.78370 0.83451 0.86657 0.91341 0.92995 0.94005 0.96094 0.98152 0.99188 1.00412 1.03498 1.05112 1.07006 1.08607 1.09473 1.10046 1.14176 1.16083 1.17556 1.17962 1.19074 1.22033 1.23976 1.29419 1.30911 1.38192 1.46664 1.49122 1.50271 22.33549 22.52052 22.56190 22.59017 22.60827 22.64042 22.67097 22.68761 22.69113 22.71897 22.73083 22.80239 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.008036 -0.458238 -0.597427 -0.564787 -0.402258 0.289524 0.286166 -0.718789 -0.396968 -0.397170 -0.251992 -0.249568 0.204369 0.202075 0.208236 0.212432 0.229438 0.219620 0.221030 0.195396 0.200413 0.225041 0.211701 0.215220 0.230792 0.229261 0.224132 0.224315 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 0.212405 -0.047927 -0.155557 -0.124138 -0.006449 0.289524 0.286166 -0.066827 -0.166176 -0.167909 -0.027860 -0.025252 0.00000 3.23696807e-01 1.22002805e-01 -8.69169882e-03 1.59499937e+02 2.07678606e+00 1.29473174e+02 2.97820552e+00 -3.63454089e+00 7.75983543e+01 -18.3737 -1.7686 -0.0004 0.0004 0.0004 6.0534 62.5216 81.5904 132.7899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.5167 81.5592 132.7881 169.8041 188.7214 251.5954 254.2805 306.2003 358.9292 419.5884 430.7457 447.1155 459.0173 505.8255 578.8047 609.6145 707.9851 723.3057 747.1376 766.6242 813.5119 832.6017 870.2000 889.7163 908.6614 929.9500 954.5475 983.9936 993.7897 1013.7922 1034.7892 1062.0065 1079.6366 1104.4353 1125.9627 1135.2113 1147.9651 1172.4082 1194.8416 1209.0660 1220.8440 1232.9339 1252.1060 1278.8091 1289.9203 1304.7057 1332.0866 1340.4248 1349.3893 1360.7989 1381.5090 1390.8319 1438.9877 1450.0543 1456.2710 1462.6658 1472.6895 1478.9456 1488.2642 1490.1358 1590.8428 1613.3585 2936.9579 2949.0355 2955.4132 2957.7261 2970.5235 2976.5200 3009.1446 3015.6570 3018.9066 3033.6111 3068.6976 3076.1423 3106.4112 3110.5985 3133.0571 3156.0712 3.3001 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