Gaussian 09 GINC-KIMIK2072 CBGUSER 000141117 EM64L-G09RevD.01 14-Jul-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 120.107 0 1 AuxInfo=1/0/N:5,7,6,8,3,4,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1;s1;s2s5;s2s6;s2;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32067.inp" -scrdir="/scratch/" chk=000141117.chk nprocshared=4 mem=3GB #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 000141117 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 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 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 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 (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 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 3 4 5 6 7 8 9 10 4 11 12 13 14 7 15 16 8 17 18 19 20 21 22 10 23 24 25 26 1.5103 1.5116 1.514 1.5139 1.5139 1.5138 1.5103 1.5117 1.5018 1.0836 1.0835 1.0834 1.0835 1.5298 1.0971 1.0965 1.5298 1.0964 1.0971 1.0971 1.0964 1.0964 1.0971 1.5018 1.0835 1.0835 1.0836 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 7 7 7 8 8 1 1 4 4 11 1 1 3 3 13 1 1 1 7 7 15 1 1 1 8 8 17 2 2 2 5 5 19 2 2 2 6 6 21 2 2 10 10 23 2 2 9 9 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 5 6 5 6 6 8 9 10 9 10 11 12 11 12 12 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 118.037 118.0283 118.5493 118.5491 113.7846 113.7809 118.043 118.5374 118.0406 118.5482 118.5658 118.568 117.6425 117.6444 113.9768 118.5683 118.5706 117.6872 117.6837 113.9568 110.4881 108.7026 111.3545 109.7696 109.411 107.0432 110.4867 111.3608 108.7082 109.4108 109.7595 107.043 110.4834 108.7074 111.3577 109.7643 109.4114 107.0449 110.4873 111.3611 108.7065 109.4096 109.7593 107.0451 118.5676 118.569 117.6427 117.6384 113.9775 118.5673 118.5763 117.6841 117.6859 113.9561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 7 7 8 8 11 11 12 12 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 3 3 3 3 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 12 11 12 13 14 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 23 24 23 24 25 26 25 26 13 14 13 14 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 25 26 25 26 1.0873 -144.3272 144.325 -1.0894 145.1598 -0.2217 0.206 -145.1755 -160.2306 79.2586 -38.4258 -91.5157 147.9735 30.2891 55.0328 -65.478 176.8376 160.2281 38.4204 -79.271 91.5165 -30.2912 -147.9826 -55.032 -176.8397 65.4689 55.0564 -65.448 176.8606 -160.1804 79.3152 -38.3762 -91.4649 148.0307 30.3393 -55.0585 -176.8654 65.4416 160.1774 38.3705 -79.3225 91.4589 -30.348 -148.041 1.0704 -144.3502 144.3301 -1.0905 145.1515 -0.2368 0.2273 -145.161 -142.4363 0.0426 -0.0487 142.4302 -53.1892 66.6812 -176.1342 66.6816 -173.448 -56.2634 -176.1331 -56.2626 60.9219 53.1928 176.1435 -66.6757 176.1435 -60.9059 56.2749 -66.6774 56.2732 173.454 -142.435 0.0412 -0.055 142.4212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4168 LenP2D= 15082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.69D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00508 0.00622 0.00771 0.01420 0.02067 0.02115 0.02204 0.02272 0.03023 0.03053 0.03072 0.03168 0.03612 0.03613 0.03933 0.03991 0.03992 0.04046 0.04049 0.04934 0.05207 0.05643 0.05755 0.07182 0.07401 0.08091 0.08092 0.08102 0.08192 0.09569 0.09633 0.10511 0.10523 0.10635 0.12004 0.12848 0.13795 0.14420 0.16000 0.16000 0.17176 0.17250 0.17633 0.18142 0.20300 0.23022 0.27234 0.27739 0.27982 0.28926 0.29267 0.30300 0.30668 0.30962 0.31579 0.32577 0.34003 0.34005 0.34007 0.34075 0.34079 0.34081 0.34122 0.34292 0.35567 0.35568 0.35571 0.35575 0.35576 0.35576 0.35581 0.35674 RFO step: Lambda=-1.04391361D-06. 1 2 3 0.00148537 0.00000127 0.00000000 0.00000115 0.00000053 0.00000053 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 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 2.89347 2.90780 2.89694 2.89695 2.89695 2.89695 2.89347 2.90780 2.91659 2.07002 2.07002 2.07012 2.07012 2.92950 2.09746 2.09394 2.92950 2.09394 2.09746 2.09746 2.09394 2.09394 2.09746 2.91659 2.07002 2.07002 2.07012 2.07012 2.07875 2.07874 2.06108 2.06107 1.96750 1.96748 2.07875 2.06107 2.07877 2.06108 2.06612 2.06613 2.05686 2.05687 1.99032 2.06791 2.06791 2.05795 2.05795 1.98999 1.93529 1.90468 1.92486 1.90465 1.92347 1.86952 1.93529 1.92485 1.90469 1.92346 1.90465 1.86952 1.93529 1.90468 1.92486 1.90465 1.92347 1.86952 1.93529 1.92486 1.90468 1.92346 1.90465 1.86952 2.06612 2.06613 2.05688 2.05686 1.99032 2.06790 2.06791 2.05794 2.05796 1.99000 0.00182 -2.52705 2.52706 -0.00180 2.50096 -0.03337 0.03336 -2.50097 -2.76108 1.42359 -0.62557 -1.54187 2.64279 0.59363 0.96002 -1.13851 3.09552 2.76108 0.62558 -1.42357 1.54188 -0.59362 -2.64277 -0.96001 -3.09551 1.13852 0.96006 -1.13847 3.09556 -2.76101 1.42365 -0.62550 -1.54181 2.64285 0.59369 -0.96005 -3.09555 1.13847 2.76102 0.62552 -1.42364 1.54181 -0.59369 -2.64285 0.00179 -2.52707 2.52705 -0.00182 2.50096 -0.03337 0.03340 -2.50093 -2.49981 0.00140 -0.00140 2.49981 -0.94198 1.15656 -3.07830 1.15656 -3.02808 -0.97976 -3.07830 -0.97976 1.06857 0.94197 3.07829 -1.15657 3.07828 -1.06859 0.97973 -1.15658 0.97974 3.02806 -2.49982 0.00140 -0.00141 2.49980 -0.00023 -0.00013 -0.00001 -0.00002 -0.00002 -0.00002 -0.00023 -0.00012 -0.00022 -0.00009 -0.00009 -0.00011 -0.00011 0.00006 -0.00005 -0.00010 0.00006 -0.00010 -0.00005 -0.00005 -0.00010 -0.00010 -0.00005 -0.00022 -0.00009 -0.00009 -0.00010 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 -0.00004 -0.00004 0.00010 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 -0.00004 -0.00004 0.00010 0.00001 -0.00002 0.00002 -0.00001 0.00007 -0.00003 0.00003 -0.00007 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00007 -0.00003 0.00003 -0.00007 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00003 -0.00032 -0.00004 -0.00007 -0.00007 -0.00007 -0.00007 -0.00031 -0.00004 0.00036 -0.00013 -0.00013 -0.00014 -0.00014 0.00011 -0.00022 -0.00010 0.00011 -0.00010 -0.00022 -0.00022 -0.00010 -0.00010 -0.00022 0.00036 -0.00013 -0.00013 -0.00014 -0.00014 0.00030 0.00030 -0.00044 -0.00044 0.00004 0.00005 0.00030 -0.00044 0.00030 -0.00044 -0.00023 -0.00023 -0.00012 -0.00012 0.00044 -0.00035 -0.00035 -0.00008 -0.00008 0.00060 -0.00022 -0.00013 0.00008 -0.00013 0.00043 -0.00003 -0.00022 0.00008 -0.00013 0.00043 -0.00013 -0.00003 -0.00021 -0.00013 0.00007 -0.00012 0.00043 -0.00003 -0.00021 0.00007 -0.00014 0.00043 -0.00012 -0.00003 -0.00023 -0.00023 -0.00012 -0.00012 0.00044 -0.00035 -0.00035 -0.00008 -0.00008 0.00060 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0.00014 -0.00043 -0.00044 0.00024 0.00014 0.00014 -0.00073 -0.00073 0.00070 -0.00050 0.00048 0.00014 -0.00023 0.00032 -0.00020 -0.00050 0.00015 0.00047 0.00032 -0.00023 -0.00020 -0.00050 0.00048 0.00014 -0.00023 0.00032 -0.00020 -0.00050 0.00014 0.00048 0.00032 -0.00023 -0.00020 0.00014 0.00014 -0.00044 -0.00043 0.00025 0.00014 0.00014 -0.00073 -0.00073 0.00070 0.00066 -0.00032 0.00032 -0.00067 0.00125 -0.00069 0.00069 -0.00125 0.00068 0.00097 0.00084 0.00046 0.00074 0.00061 0.00104 0.00133 0.00120 -0.00069 -0.00085 -0.00098 -0.00046 -0.00062 -0.00075 -0.00105 -0.00121 -0.00134 0.00103 0.00132 0.00119 0.00066 0.00095 0.00082 0.00044 0.00073 0.00059 -0.00104 -0.00120 -0.00133 -0.00067 -0.00083 -0.00096 -0.00044 -0.00060 -0.00073 0.00067 -0.00031 0.00033 -0.00066 0.00126 -0.00068 0.00068 -0.00126 0.00093 -0.00003 0.00003 -0.00093 -0.00072 -0.00059 -0.00078 -0.00059 -0.00046 -0.00065 -0.00078 -0.00065 -0.00084 0.00073 0.00079 0.00060 0.00080 0.00086 0.00067 0.00060 0.00066 0.00047 0.00093 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0.00283 0.00219 0.00286 0.00280 -0.00144 -0.00205 -0.00211 -0.00223 -0.00284 -0.00290 -0.00219 -0.00280 -0.00286 0.00015 -0.00094 0.00096 -0.00014 0.00064 -0.00132 0.00131 -0.00065 0.00024 0.00020 -0.00019 -0.00023 -0.00098 -0.00123 -0.00128 -0.00123 -0.00148 -0.00153 -0.00129 -0.00154 -0.00159 0.00098 0.00129 0.00124 0.00130 0.00160 0.00155 0.00124 0.00155 0.00149 0.00024 0.00020 -0.00019 -0.00023 2.89262 2.90771 2.89694 2.89695 2.89695 2.89695 2.89262 2.90771 2.91612 2.06974 2.06974 2.06980 2.06980 2.92970 2.09731 2.09365 2.92970 2.09365 2.09731 2.09731 2.09365 2.09365 2.09731 2.91612 2.06974 2.06974 2.06980 2.06980 2.07895 2.07894 2.06080 2.06080 1.96756 1.96756 2.07894 2.06080 2.07895 2.06081 2.06603 2.06604 2.05631 2.05632 1.99100 2.06770 2.06770 2.05714 2.05714 1.99129 1.93457 1.90503 1.92508 1.90429 1.92421 1.86929 1.93457 1.92508 1.90503 1.92421 1.90430 1.86929 1.93457 1.90502 1.92508 1.90429 1.92421 1.86929 1.93457 1.92508 1.90502 1.92421 1.90430 1.86929 2.06604 2.06604 2.05632 2.05632 1.99100 2.06769 2.06770 2.05714 2.05714 1.99129 0.00195 -2.52801 2.52802 -0.00195 2.50159 -0.03470 0.03470 -2.50160 -2.75879 1.42654 -0.62268 -1.53963 2.64570 0.59649 0.96149 -1.13637 3.09760 2.75879 0.62268 -1.42653 1.53963 -0.59648 -2.64569 -0.96148 -3.09760 1.13638 0.96149 -1.13636 3.09761 -2.75878 1.42654 -0.62267 -1.53962 2.64570 0.59649 -0.96149 -3.09761 1.13637 2.75879 0.62268 -1.42653 1.53962 -0.59649 -2.64570 0.00195 -2.52801 2.52800 -0.00195 2.50160 -0.03469 0.03471 -2.50158 -2.49958 0.00160 -0.00160 2.49958 -0.94296 1.15533 -3.07958 1.15533 -3.02956 -0.98129 -3.07959 -0.98129 1.06698 0.94296 3.07958 -1.15534 3.07957 -1.06699 0.98128 -1.15534 0.98128 3.02955 -2.49958 0.00159 -0.00160 2.49958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000054 0.005524 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.714092e-06 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 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 3 4 5 6 7 8 9 10 4 11 12 13 14 7 15 16 8 17 18 19 20 21 22 10 23 24 25 26 1.5312 1.5387 1.533 1.533 1.533 1.533 1.5312 1.5387 1.5434 1.0954 1.0954 1.0955 1.0955 1.5502 1.1099 1.1081 1.5502 1.1081 1.1099 1.1099 1.1081 1.1081 1.1099 1.5434 1.0954 1.0954 1.0955 1.0955 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 4 4 5 7 7 7 8 8 1 1 4 4 11 1 1 3 3 13 1 1 1 7 7 15 1 1 1 8 8 17 2 2 2 5 5 19 2 2 2 6 6 21 2 2 10 10 23 2 2 9 9 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 5 6 5 6 6 8 9 10 9 10 11 12 11 12 12 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 119.1036 119.1032 118.0909 118.0905 112.7294 112.7284 119.1036 118.0903 119.1047 118.0912 118.38 118.3803 117.8496 117.8501 114.037 118.4825 118.4823 117.9121 117.9117 114.0181 110.8839 109.1303 110.2861 109.1282 110.2066 107.1157 110.884 110.2857 109.1305 110.2063 109.1285 107.1158 110.8838 109.13 110.2865 109.1284 110.2065 107.1157 110.8838 110.2864 109.1303 110.2063 109.1284 107.1157 118.3802 118.3804 117.8503 117.8497 114.0367 118.4821 118.4826 117.9113 117.9122 114.0184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 7 7 8 8 11 11 12 12 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 3 3 3 3 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 11 12 11 12 13 14 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 23 24 23 24 25 26 25 26 13 14 13 14 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 25 26 25 0.1041 -144.7892 144.7899 -0.1034 143.2942 -1.912 1.9114 -143.2948 -158.1979 81.5655 -35.8424 -88.3429 151.4206 34.0127 55.0049 -65.2317 177.3604 158.198 35.8431 -81.5648 88.3432 -34.0117 -151.4196 -55.0047 -177.3596 65.2325 55.0072 -65.2294 177.3628 -158.1943 81.5691 -35.8387 -88.3394 151.424 34.0162 -55.0069 -177.3622 65.2298 158.195 35.8397 -81.5683 88.3393 -34.016 -151.424 0.1027 -144.7904 144.789 -0.1041 143.2947 -1.9119 1.9138 -143.2928 -143.2287 0.0802 -0.0804 143.2286 -53.9716 66.2659 -176.3737 66.2662 -173.4963 -56.1359 -176.3734 -56.1359 61.2245 53.9711 176.3731 -66.2668 176.3723 -61.2258 56.1344 -66.2672 56.1347 173.4949 -143.2288 0.0801 -0.0808 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 120.107 AuxInfo=1/0/N:5,7,6,8,3,4,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1;s1;s2s5;s2s6;s2;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.884023 0.000000 1.510342 4.387761 0.000000 1.511636 3.981489 1.501763 0.000000 1.514014 2.500560 2.592882 2.600928 0.000000 1.513878 2.500592 2.592648 2.600808 2.536300 0.000000 2.500745 1.513875 3.878172 3.405966 1.529761 2.961881 0.000000 2.500611 1.513843 3.877983 3.405837 2.961794 1.529761 2.536100 0.000000 4.387770 1.510259 5.894862 5.394544 3.877843 3.877837 2.592773 2.592714 0.000000 3.980775 1.511663 5.393425 5.286908 3.405137 3.405266 2.600671 2.600790 1.501785 0.000000 2.240609 4.977215 1.083562 2.222461 2.767069 3.502047 4.213960 4.729112 6.467944 5.887506 0.000000 2.240572 4.977134 1.083485 2.222422 3.502219 2.766817 4.729222 4.213714 6.467826 5.887469 1.817200 0.000000 2.241708 4.368913 2.222868 1.083438 3.511702 2.779109 4.076324 3.465245 5.691370 5.723098 3.096980 2.507894 0.000000 2.241782 4.369090 2.222876 1.083497 2.779255 3.511704 3.465497 4.076378 5.691595 5.723219 2.507866 3.096932 1.816900 0.000000 2.135659 2.797451 2.995822 3.446959 1.097080 2.817134 2.163115 3.378008 4.077359 3.212242 3.029117 3.741574 4.341544 3.745176 0.000000 2.168760 3.447116 2.751037 2.722358 1.096484 3.486645 2.158092 3.951032 4.715376 4.357619 2.560354 3.795268 3.760261 2.508469 1.763804 0.000000 2.168661 3.447064 2.750788 2.722319 3.486655 1.096409 3.951095 2.158033 4.715254 4.357651 3.795081 2.560067 2.508490 3.760335 3.817826 4.319100 0.000000 2.135645 2.797338 2.995773 3.446981 2.817134 1.097126 3.378008 2.163019 4.077180 3.212194 3.741537 3.029094 3.745195 4.341630 2.654500 3.817882 1.763777 0.000000 2.797551 2.135608 4.077916 3.213263 2.163056 3.377885 1.097092 2.816757 2.996255 3.447038 4.457035 4.968616 3.762310 3.055211 3.067733 2.465842 4.188456 4.056551 0.000000 3.447258 2.168643 4.715580 4.358315 2.158064 3.951157 1.096440 3.486468 2.750744 2.722259 4.864238 5.613246 5.107678 4.271142 2.465907 2.490084 4.985413 4.188662 1.763798 0.000000 3.447114 2.168661 4.715328 4.358127 3.951116 2.158046 3.486509 1.096446 2.750696 2.722549 5.613094 4.863905 4.270809 5.107687 4.188746 4.985401 2.489914 2.465810 3.817461 4.319000 0.000000 2.797326 2.135581 4.077625 3.213001 3.377716 2.163006 2.816691 1.097109 2.996245 3.447159 4.968409 4.456692 3.054801 3.762250 4.056466 4.188256 2.465811 3.067656 2.653800 3.817401 1.763818 0.000000 4.977350 2.240497 6.468153 5.888890 4.213693 4.729027 2.767037 3.502052 1.083490 2.222427 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2.810391 2.272657 1.095461 6.331129 6.058553 6.078452 6.350160 3.745903 5.136808 4.290319 3.020315 4.403942 3.798214 2.538961 3.805947 3.157746 2.567906 0.000000 4.395949 2.274971 5.745557 5.758933 3.468779 4.089432 2.810382 3.548129 2.272668 1.095461 6.058530 6.331111 6.350149 6.078439 3.020272 4.290284 5.136811 3.745915 3.805944 2.538955 3.798222 4.403950 2.567932 3.157746 1.837654 0.000000 2.9505252 0.8851162 0.8123875 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4164 LenP2D= 15018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.77D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -389.777896111520 -389.856295818497 -0.078399706977 -390.036578992507 -0.180283174010 -390.038240149077 -0.001661156570 -390.041126356638 -0.002886207561 -390.041139325448 -0.000012968810 -390.041142821374 -0.000003495926 -390.041012476628 0.000130344746 -390.041012855701 -0.000000379073 -390.041012851505 0.000000004196 -390.041012870541 -0.000000019035 -390.041012870849 -0.000000000308 -390.041012870931 -0.000000000082 -390.041012870941 -0.000000000010 -390.041012871 14 3.885763442691e+02 -2.016265366899e+03 6.816859098960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38952032e-05 -5.79473505e-06 7.46763572e-05 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 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 -0.000164578 0.000048525 -0.006895499 0.000152663 0.000017379 0.006838427 0.011690909 0.000055994 -0.014894024 0.001126697 0.000032569 0.020963798 -0.000280204 0.001098986 0.001441872 -0.000377655 -0.001112306 0.001395689 0.000345693 0.001127303 -0.001410492 0.000358110 -0.001152477 -0.001402570 -0.011731656 -0.000031902 0.014885494 -0.001129126 -0.000058139 -0.020989442 0.003127907 0.006148501 -0.003952854 0.003143939 -0.006194158 -0.003974703 0.000563255 -0.006162364 0.005241399 0.000551087 0.006127407 0.005219131 -0.002979565 0.001131484 -0.007612130 0.006048981 0.004684934 0.000847136 0.006077382 -0.004721962 0.000858886 -0.002959781 -0.001126395 -0.007589666 0.002970202 0.001132432 0.007609236 -0.006060462 0.004708993 -0.000851761 -0.006063180 -0.004703818 -0.000850131 0.002959251 -0.001131017 0.007601664 -0.003152053 0.006188945 0.003971006 -0.003129056 -0.006155324 0.003961294 -0.000546959 -0.006084883 -0.005193363 -0.000541802 0.006131291 -0.005218395 0.020989442 0.005919444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -390.047095406759 -390.047196511438 -0.000101104678 -390.047195663864 0.000000847574 -390.047197315489 -0.000001651625 -390.047188145016 0.000009170473 -390.047188478675 -0.000000333659 -390.047188459663 0.000000019011 -390.047188522204 -0.000000062540 -390.047188522857 -0.000000000653 -390.047188522909 -0.000000000052 -390.047188522917 -0.000000000009 -390.047188523 11 3.878949589567e+02 -2.000907783493e+03 6.744418118897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -9.903778 -9.903777 -9.887670 -9.887665 -9.887115 -9.887111 -9.886377 -9.886359 -9.886294 -9.886283 -0.789066 -0.771662 -0.689329 -0.664924 -0.590101 -0.549250 -0.529029 -0.528772 -0.489191 -0.457925 -0.428272 -0.419719 -0.417299 -0.391280 -0.365132 -0.355131 -0.354465 -0.330221 -0.318312 -0.312066 -0.310567 -0.299028 -0.285486 -0.255941 -0.250753 -0.235893 -0.231784 -0.213444 0.072842 0.081513 0.088816 0.093076 0.112088 0.115069 0.117850 0.119229 0.128069 0.132841 0.137955 0.141364 0.149261 0.149428 0.166197 0.186506 0.187378 0.187442 0.214397 0.215723 0.215965 0.231099 0.235577 0.245287 0.255231 0.266961 0.274287 0.275477 0.281671 0.289830 0.311093 0.313373 0.323663 0.328584 0.334431 0.367587 0.375097 0.392307 0.393630 0.407813 0.417343 0.429934 0.435389 0.439167 0.462860 0.490430 0.492022 0.510403 0.527095 0.535500 0.536802 0.574160 0.597674 0.604251 0.655894 0.748225 0.755332 0.755627 0.828980 0.833864 0.932493 0.943593 0.947843 0.957194 0.960717 0.960776 1.040503 1.051849 1.100038 1.115696 1.130391 1.137602 1.154476 1.158840 1.184519 1.197554 1.206537 1.236720 1.268900 1.293702 1.307551 1.308403 1.427267 1.489806 22.411525 22.487264 22.576892 22.635485 22.636341 22.640311 22.652296 22.688822 22.696851 22.716004 15.958395 15.958594 15.957460 15.958040 15.956753 15.957258 15.957027 15.959037 15.956090 15.957298 1.386928 1.447008 1.403350 1.390649 1.480160 1.318234 1.318868 1.321476 1.312659 1.216330 1.043560 0.957860 0.946139 1.028673 1.191648 1.030491 1.122064 1.138951 1.074280 1.175984 1.054010 1.264432 1.149877 1.325254 1.303134 1.244936 1.319168 1.405403 1.039645 1.010501 1.159409 1.164065 1.053769 1.062385 1.184938 1.137121 1.192665 1.071710 1.326766 1.306097 1.177729 1.113391 0.922038 1.116208 1.252726 1.334369 1.080629 1.307361 0.867543 0.742609 1.162716 1.205973 0.862700 1.435467 1.262595 1.695273 1.727360 1.662463 1.297344 1.616327 1.471382 1.019192 1.563453 2.109433 1.065082 2.577686 2.051986 2.513650 1.657953 2.308927 2.885218 2.682890 2.344095 3.130705 2.341740 1.809072 1.993143 2.104144 1.795351 1.915984 1.244645 2.043033 2.217560 1.475249 1.803105 1.530471 2.123498 2.838501 3.000059 2.836745 3.063953 3.066006 3.085814 3.109569 3.224142 2.931983 2.859796 2.648784 2.575117 2.662830 2.558310 2.711768 2.618486 2.581443 2.763745 2.625246 2.795650 2.768352 2.891768 3.022924 2.737518 2.920449 57.431572 57.428833 57.407181 57.379836 57.397743 57.415188 57.376516 57.365353 57.386292 57.389727 3.878949589567D+02 PT445.500S 2017-07-14T23:16:40.000+02:00 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 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 0.504443 0.504661 -0.594933 -0.589067 -0.537465 -0.537505 -0.537579 -0.537600 -0.595135 -0.588916 0.230666 0.230700 0.231826 0.231807 0.214065 0.200701 0.200748 0.214035 0.214061 0.200739 0.200745 0.214039 0.230715 0.230694 0.231753 0.231803 0.00000 -9.88711 -9.88638 -9.88636 -9.88629 -9.88628 -0.78907 -0.77166 -0.68933 -0.66492 -0.59010 -0.54925 -0.52903 -0.52877 -0.48919 -0.45793 -0.42827 -0.41972 -0.41730 -0.39128 -0.36513 -0.35513 -0.35447 -0.33022 -0.31831 -0.31207 -0.31057 -0.29903 -0.28549 -0.25594 -0.25075 -0.23589 -0.23178 -0.21344 0.07284 0.08151 0.08882 0.09308 0.11209 0.11507 0.11785 0.11923 0.12807 0.13284 0.13795 0.14136 0.14926 0.14943 0.16620 0.18651 0.18738 0.18744 0.21440 0.21572 0.21597 0.23110 0.23558 0.24529 0.25523 0.26696 0.27429 0.27548 0.28167 0.28983 0.31109 0.31337 0.32366 0.32858 0.33443 0.36759 0.37510 0.39231 0.39363 0.40781 0.41734 0.42993 0.43539 0.43917 0.46286 0.49043 0.49202 0.51040 0.52710 0.53550 0.53680 0.57416 0.59767 0.60425 0.65589 0.74822 0.75533 0.75563 0.82898 0.83386 0.93249 0.94359 0.94784 0.95719 0.96072 0.96078 1.04050 1.05185 1.10004 1.11570 1.13039 1.13760 1.15448 1.15884 1.18452 1.19755 1.20654 1.23672 1.26890 1.29370 1.30755 1.30840 1.42727 1.48981 22.41152 22.48726 22.57689 22.63549 22.63634 22.64031 22.65230 22.68882 22.69685 22.71600 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 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 -9.90378 -9.90378 -9.88767 -9.88767 -9.88711 -9.88711 -9.88638 -9.88636 -9.88629 -9.88628 -0.78907 -0.77166 -0.68933 -0.66492 -0.59010 -0.54925 -0.52903 -0.52877 -0.48919 -0.45793 -0.42827 -0.41972 -0.41730 -0.39128 -0.36513 -0.35513 -0.35447 -0.33022 -0.31831 -0.31207 -0.31057 -0.29903 -0.28549 -0.25594 -0.25075 -0.23589 -0.23178 -0.21344 0.07284 0.08151 0.08882 0.09308 0.11209 0.11507 0.11785 0.11923 0.12807 0.13284 0.13795 0.14136 0.14926 0.14943 0.16620 0.18651 0.18738 0.18744 0.21440 0.21572 0.21597 0.23110 0.23558 0.24529 0.25523 0.26696 0.27429 0.27548 0.28167 0.28983 0.31109 0.31337 0.32366 0.32858 0.33443 0.36759 0.37510 0.39231 0.39363 0.40781 0.41734 0.42993 0.43539 0.43917 0.46286 0.49043 0.49202 0.51040 0.52710 0.53550 0.53680 0.57416 0.59767 0.60425 0.65589 0.74822 0.75533 0.75563 0.82898 0.83386 0.93249 0.94359 0.94784 0.95719 0.96072 0.96078 1.04050 1.05185 1.10004 1.11570 1.13039 1.13760 1.15448 1.15884 1.18452 1.19755 1.20654 1.23672 1.26890 1.29370 1.30755 1.30840 1.42727 1.48981 22.41152 22.48726 22.57689 22.63549 22.63634 22.64031 22.65230 22.68882 22.69685 22.71600 -0.35393 0.48509 -0.00134 -0.00120 0.00112 -0.00116 -0.00001 -0.00150 -0.00003 -0.00178 -0.06066 -0.05880 -0.00397 0.00000 -0.04125 0.00000 -0.00950 0.00384 -0.05798 0.04126 -0.00267 0.00000 0.00000 0.00699 0.03299 0.00000 0.01020 0.00000 0.00000 0.02206 0.00000 0.00000 0.00000 0.00000 0.00321 0.00004 0.00176 0.00104 0.00342 0.00631 0.00597 0.01891 -0.00713 0.03044 0.00000 0.00000 -0.05542 0.01740 0.01237 0.00000 0.00002 -0.01122 0.01311 -0.00804 -0.00012 0.03961 0.00000 0.00002 -0.00939 0.00000 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-0.41789 0.04671 -0.03819 0.04601 -0.05176 0.05042 0.02933 0.03693 -0.07042 0.01202 0.01283 -0.02599 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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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 1.17428 0.81418 0.73340 0.43018 0.83989 0.88116 0.88222 -0.14880 -0.07532 0.00226 1.17428 0.81418 0.73340 0.43018 0.83989 0.88116 0.88221 -0.14880 -0.07532 0.00226 1.17422 0.81438 0.72817 0.63241 0.88001 0.94297 0.85961 0.14235 0.25890 0.14577 1.17424 0.81440 0.73094 0.60733 0.89673 0.94144 0.83828 0.18873 0.26084 0.10253 1.17430 0.81415 0.72409 0.66215 0.87673 0.88068 0.90217 0.12855 0.16115 0.19179 1.17430 0.81415 0.72409 0.66215 0.87673 0.88068 0.90217 0.12855 0.16115 0.19179 1.17430 0.81415 0.72409 0.66215 0.87673 0.88068 0.90217 0.12856 0.16116 0.19179 1.17430 0.81415 0.72409 0.66215 0.87673 0.88068 0.90217 0.12856 0.16116 0.19179 1.17422 0.81438 0.72817 0.63241 0.88000 0.94297 0.85961 0.14235 0.25891 0.14577 1.17424 0.81440 0.73094 0.60733 0.89674 0.94144 0.83828 0.18873 0.26084 0.10252 0.51362 0.26119 0.51362 0.26119 0.51354 0.26328 0.51354 0.26329 0.51239 0.28070 0.51468 0.29098 0.51468 0.29098 0.51239 0.28070 0.51239 0.28070 0.51468 0.29097 0.51468 0.29097 0.51239 0.28070 0.51362 0.26119 0.51362 0.26119 0.51354 0.26328 0.51354 0.26328 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 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 0.466554 0.466565 -0.578792 -0.555466 -0.515768 -0.515767 -0.515774 -0.515776 -0.578803 -0.555460 0.225186 0.225187 0.223175 0.223175 0.206915 0.194344 0.194343 0.206917 0.206915 0.194346 0.194346 0.206916 0.225187 0.225187 0.223175 0.223175 0.00000 -2.18232050e-06 -3.22274949e-06 3.85033913e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -66.1813 -59.5615 -63.1166 0.0000 -0.1599 0.0000 -3.2281 3.3916 -0.1634 0.0000 -0.1599 0.0000 -0.0036 -0.0013 0.0093 -0.0008 -0.0007 0.0037 -0.0005 -0.0005 0.0029 -0.0001 -1638.0971 -402.2176 -258.4935 -0.0030 -30.8971 -0.0026 -0.0006 9.7016 -0.0005 -294.0139 -297.1050 -107.6766 0.0001 2.9026 -0.0013 0 -390.0471885 6.169E-9 8.382E-5 -2.400045,2.5215628,-0.1215179,0.0000017,-0.118899,0.0000274 C01 [X(C10H16)] -0.0000022 -0.0000032 0.0000039 @ 0.000196219 -0.000001648 0.000063116 -0.000192871 0.000001439 -0.000064140 -0.000174601 0.000000092 0.000126720 0.000012406 0.000000439 0.000029557 0.000170157 0.000065538 -0.000030805 0.000171960 -0.000065015 -0.000029144 -0.000171467 0.000064995 0.000031519 -0.000172106 -0.000065643 0.000030165 0.000173852 -0.000000509 -0.000125036 -0.000012951 -0.000000581 -0.000029173 -0.000062924 -0.000045269 0.000076850 -0.000063258 0.000045377 0.000077235 -0.000009660 0.000022800 -0.000163135 -0.000009656 -0.000022916 -0.000162864 -0.000019910 0.000017304 0.000059419 -0.000037926 -0.000071597 -0.000089172 -0.000038293 0.000071808 -0.000089800 -0.000020319 -0.000017050 0.000059068 0.000020135 0.000017578 -0.000059529 0.000037607 -0.000071910 0.000088889 0.000037542 0.000071885 0.000089148 0.000019957 -0.000017118 -0.000059388 0.000063347 -0.000045205 -0.000077489 0.000063505 0.000045199 -0.000076993 0.000009609 0.000022798 0.000162133 0.000009646 -0.000022788 0.000162850 120.107 AuxInfo=1/0/N:5,7,6,8,3,4,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1;s1;s2s5;s2s6;s2;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000141117 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:5,7,6,8,3,4,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1;s1;s2s5;s2s6;s2;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32485.inp" -scrdir="/scratch/" chk=000141117-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141117 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 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 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 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 (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| 0.000199 0.000085 0.005684 0.002186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.939332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.5238117370 132 304 132 38 38 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 26 26 26 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 0 120.107 AuxInfo=1/0/N:5,7,6,8,3,4,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1;s1;s2s5;s2s6;s2;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.945502 0.000000 1.531161 4.473082 0.000000 1.538744 4.021667 1.543395 0.000000 1.532996 2.539212 2.641570 2.634251 0.000000 1.532998 2.539210 2.641569 2.634248 2.552687 0.000000 2.539209 1.533001 3.936586 3.424013 1.550223 2.986530 0.000000 2.539214 1.532998 3.936589 3.424016 2.986533 1.550224 2.552674 0.000000 4.473085 1.531158 6.002488 5.462293 3.936576 3.936587 2.641574 2.641588 0.000000 4.021614 1.538743 5.462211 5.329790 3.423971 3.423981 2.634245 2.634256 1.543394 0.000000 2.266895 5.070994 1.095406 2.271907 2.822573 3.557827 4.279880 4.796727 6.582609 5.962970 0.000000 2.266898 5.070995 1.095407 2.271912 3.557827 2.822574 4.796726 4.279885 6.582615 5.962973 1.837755 0.000000 2.274972 4.396023 2.272668 1.095462 3.548131 2.810386 4.089473 3.468845 5.745677 5.758965 3.157748 2.567928 0.000000 2.274970 4.396028 2.272663 1.095462 2.810389 3.548130 3.468846 4.089480 5.745677 5.758964 2.567914 3.157748 1.837652 0.000000 2.167314 2.827657 3.074948 3.509082 1.109926 2.837591 2.182377 3.403340 4.112694 3.200677 3.120168 3.826924 4.403947 3.805932 0.000000 2.180772 3.500454 2.775157 2.750033 1.108066 3.508992 2.194913 3.987834 4.794198 4.394471 2.584477 3.828851 3.798194 2.538928 1.784281 0.000000 2.180771 3.500451 2.775152 2.750016 3.508989 1.108068 3.987826 2.194911 4.794211 4.394489 3.828848 2.584479 2.538908 3.798179 3.845214 4.342562 0.000000 2.167318 2.827669 3.074943 3.509078 2.837602 1.109925 3.403352 2.182382 4.112718 3.200704 3.826925 3.120157 3.805925 4.403947 2.671702 3.845220 1.784282 0.000000 2.827656 2.167313 4.112730 3.200737 2.182380 3.403316 1.109926 2.837551 3.074975 3.509086 4.497272 5.013507 3.745947 3.020375 3.093879 2.498078 4.223973 4.087771 0.000000 3.500451 2.180781 4.794203 4.394505 2.194913 3.987841 1.108067 3.508987 2.775149 2.750048 4.952441 5.701515 5.136839 4.290339 2.498073 2.546372 5.034073 4.224039 1.784280 0.000000 3.500453 2.180779 4.794201 4.394507 3.987840 2.194910 3.508987 1.108067 2.775176 2.750063 5.701513 4.952441 4.290340 5.136847 4.224019 5.034077 2.546372 2.498067 3.845173 4.342575 0.000000 2.827667 2.167315 4.112738 3.200747 3.403329 2.182381 2.837560 1.109926 3.074990 3.509096 5.013514 4.497282 3.020377 3.745965 4.087770 4.223997 2.498064 3.093880 2.671623 3.845179 1.784280 0.000000 5.071001 2.266895 6.582621 5.963064 4.279871 4.796728 2.822580 3.557840 1.095407 2.271915 7.046578 7.282286 6.331239 6.058667 4.497229 4.952438 5.701521 5.013504 3.120211 2.584462 3.828865 3.826957 0.000000 5.071018 2.266898 6.582639 5.963085 4.796729 4.279895 3.557837 2.822607 1.095407 2.271907 7.282297 7.046603 6.058691 6.331262 5.013485 5.701523 4.952470 4.497258 3.826956 3.828843 2.584503 3.120242 1.837752 0.000000 4.395965 2.274966 5.745576 5.758947 4.089436 3.468804 3.548125 2.810392 2.272657 1.095461 6.331129 6.058553 6.078452 6.350161 3.745904 5.136808 4.290320 3.020315 4.403942 3.798214 2.538963 3.805949 3.157746 2.567907 0.000000 4.395949 2.274972 5.745557 5.758934 3.468780 4.089432 2.810383 3.548130 2.272667 1.095461 6.058530 6.331111 6.350149 6.078440 3.020273 4.290285 5.136812 3.745915 3.805944 2.538955 3.798222 4.403951 2.567932 3.157746 1.837653 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:5,7,6,8,3,4,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:26CCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1;s1;s2s5;s2s6;s2;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9505249 0.8851162 0.8123875 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= 4278 NPrTT= 21168 LenC2= 4164 LenP2D= 15018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.77D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -389.808128228979 -389.879091679150 -0.070963450171 -390.043259269200 -0.164167590050 -390.044153288726 -0.000894019526 -390.047185669769 -0.003032381043 -390.047194138852 -0.000008469082 -390.047197147081 -0.000003008230 -390.047187525482 0.000009621599 -390.047187872463 -0.000000346981 -390.047187862578 0.000000009885 -390.047187885125 -0.000000022547 -390.047187885264 -0.000000000140 -390.047187885326 -0.000000000062 -390.047187885339 -0.000000000013 -390.047187885 14 3.878949565645e+02 -2.000907753528e+03 6.744417973415e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714835. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.41D-15 1.23D-09 XBig12= 1.01D+02 4.15D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.41D-15 1.23D-09 XBig12= 5.09D+00 3.85D-01. 78 vectors produced by pass 2 Test12= 4.41D-15 1.23D-09 XBig12= 1.05D-02 1.77D-02. 78 vectors produced by pass 3 Test12= 4.41D-15 1.23D-09 XBig12= 1.63D-06 1.97D-04. 33 vectors produced by pass 4 Test12= 4.41D-15 1.23D-09 XBig12= 1.97D-10 2.01D-06. 2 vectors produced by pass 5 Test12= 4.41D-15 1.23D-09 XBig12= 1.47D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.866 0.000 90.866 -0.045 0.000 90.374 168.115 0.000 146.298 -2.293 0.000 160.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT851S 2017-07-14T23:20:21.000+02:00 -9.90378 -9.90378 -9.88767 -9.88767 -9.88711 -9.88711 -9.88638 -9.88636 -9.88629 -9.88628 -0.78907 -0.77166 -0.68933 -0.66492 -0.59010 -0.54925 -0.52903 -0.52877 -0.48919 -0.45793 -0.42827 -0.41972 -0.41730 -0.39128 -0.36513 -0.35513 -0.35447 -0.33022 -0.31831 -0.31207 -0.31057 -0.29903 -0.28549 -0.25594 -0.25075 -0.23589 -0.23178 -0.21344 0.07284 0.08151 0.08882 0.09308 0.11209 0.11507 0.11785 0.11923 0.12807 0.13284 0.13795 0.14136 0.14926 0.14943 0.16620 0.18651 0.18738 0.18744 0.21440 0.21572 0.21597 0.23110 0.23558 0.24529 0.25523 0.26696 0.27429 0.27548 0.28167 0.28983 0.31109 0.31337 0.32366 0.32858 0.33443 0.36759 0.37509 0.39231 0.39363 0.40781 0.41734 0.42993 0.43539 0.43917 0.46286 0.49043 0.49202 0.51040 0.52709 0.53550 0.53680 0.57416 0.59767 0.60425 0.65590 0.74823 0.75533 0.75563 0.82898 0.83386 0.93249 0.94359 0.94784 0.95719 0.96072 0.96078 1.04050 1.05185 1.10004 1.11570 1.13039 1.13760 1.15448 1.15884 1.18452 1.19755 1.20654 1.23672 1.26890 1.29370 1.30755 1.30840 1.42727 1.48981 22.41152 22.48726 22.57689 22.63549 22.63634 22.64031 22.65230 22.68882 22.69685 22.71600 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 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 0.466563 0.466572 -0.578790 -0.555472 -0.515773 -0.515772 -0.515779 -0.515781 -0.578801 -0.555466 0.225186 0.225187 0.223177 0.223176 0.206915 0.194345 0.194343 0.206917 0.206915 0.194347 0.194346 0.206916 0.225187 0.225187 0.223176 0.223177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.466563 0.466572 -0.128417 -0.109119 -0.114512 -0.114511 -0.114517 -0.114519 -0.128428 -0.109113 0.00000 -1.92889496e-06 3.02104184e-06 -3.66875476e-06 1.18865606e+02 -1.38097088e-05 9.08658661e+01 -4.52705864e-02 -3.71041379e-06 9.03741516e+01 -33.3999 -11.0827 -0.0007 -0.0003 -0.0003 28.3591 81.4690 157.5359 168.8925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.4690 157.5359 168.8751 247.2481 282.1098 338.5047 347.0455 365.1297 373.3478 459.0393 461.8261 566.0377 667.2412 676.1928 771.9851 773.8286 798.8859 845.3136 860.3264 887.0572 887.2848 906.3041 922.5464 930.8168 933.8348 993.6659 1007.3210 1017.4284 1022.1617 1023.5602 1025.2904 1052.3171 1058.6192 1093.4063 1136.7363 1146.1564 1158.8322 1167.6679 1177.0646 1189.0823 1282.4840 1295.0702 1297.5370 1324.0653 1333.3193 1340.5223 1357.4213 1387.0562 1439.5873 1440.0593 1456.1126 1458.4941 1461.5694 1469.1566 1473.2917 1477.0111 2961.1331 2962.7828 2964.4679 2967.1731 3017.9331 3022.6303 3027.3966 3032.1412 3076.1560 3076.2505 3085.7143 3085.9943 3170.8886 3170.8987 3188.6846 3189.0148 3.3525 2.3193 3.2591 2.1458 2.0407 2.8133 2.3164 1.9577 1.7135 2.3623 2.8966 3.1376 3.9879 2.2432 1.0416 1.0372 1.4928 3.0770 1.6722 1.1974 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