Gaussian 09 GINC-KIMIK2029 CBGUSER 000092221 EM64L-G09RevD.01 20-Jun-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:10,8,9,6,5,4,7,3,1,2/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s1;s3s5;s2s3;s2;s2;s7;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17611.inp" -scrdir="/scratch/" chk=000092221.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 000092221 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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 2 4 5 11 7 8 9 4 6 7 12 13 14 6 15 16 17 18 10 19 20 21 22 23 24 25 26 1.5656 1.5372 1.5459 1.0931 1.5253 1.5399 1.5349 1.5273 1.5379 1.5171 1.0916 1.0946 1.0961 1.5399 1.0974 1.092 1.0953 1.0958 1.3376 1.0957 1.095 1.0968 1.0958 1.0961 1.0949 1.0843 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 7 7 8 4 4 4 6 6 7 1 1 1 3 3 13 1 1 1 6 6 15 3 3 3 5 5 17 2 2 3 2 2 2 19 19 20 2 2 2 22 22 23 7 7 25 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 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 4 5 11 5 11 11 7 8 9 8 9 9 6 7 12 7 12 12 3 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 3 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 26 102.5067 112.2068 113.678 99.7084 114.5087 112.9926 99.1349 110.8932 113.4048 111.9508 112.7443 108.5483 101.8699 100.5332 115.3596 107.8312 114.5706 115.0023 93.6182 113.9054 113.1374 113.7202 113.0969 108.8456 103.0127 109.8579 114.768 109.3955 112.9905 106.7601 102.917 112.7102 111.0561 111.8704 110.0452 108.2023 107.5697 127.2787 125.1253 110.9179 113.0072 110.8502 108.4712 107.395 105.9225 110.6165 111.5361 112.1668 107.6899 107.4738 107.1359 121.1775 120.9775 117.8448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 4 4 4 5 5 5 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 1 1 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 6 6 12 12 1 1 1 15 15 15 16 16 16 2 2 3 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 7 8 9 7 8 9 7 8 9 3 13 14 3 13 14 3 13 14 6 15 16 6 15 16 6 15 16 3 10 3 10 3 10 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 13 14 1 13 14 1 13 14 5 17 18 5 17 18 5 17 18 2 10 2 10 2 10 3 17 18 3 17 18 3 17 18 25 26 25 26 -36.7668 -154.5832 82.9883 69.3218 -48.4946 -170.9231 -160.9086 81.275 -41.1535 57.1745 -60.79 174.2055 -58.3382 -176.3027 58.6929 -179.2373 62.7982 -62.2063 -68.4848 175.0373 54.7528 39.4024 -77.0756 162.6399 161.3926 44.9146 -75.3699 1.4095 179.6066 118.426 -63.3769 -118.8329 59.3641 -52.4813 69.5779 -171.694 -162.1792 -40.1201 78.6081 72.7277 -165.2132 -46.485 61.2074 -178.9587 -58.7722 172.8634 -67.3027 52.8838 -62.5119 57.3221 177.5085 56.4571 174.5751 -60.6078 -54.4804 63.6376 -171.5453 -178.8044 -60.6864 64.1307 -33.156 -153.8388 84.5616 72.1418 -48.541 -170.1406 -158.4191 80.8981 -40.7014 34.3455 -143.9005 -71.8898 109.8642 158.9145 -19.3316 -4.024 117.2324 -122.4523 112.7827 -125.9609 -5.6456 -128.436 -7.1796 113.1357 1.1601 -179.0027 179.0585 -1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4231 LenP2D= 15435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.34D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00290 0.00363 0.00808 0.01530 0.01768 0.02258 0.02682 0.02932 0.02943 0.03750 0.03882 0.04310 0.04480 0.04658 0.05044 0.05290 0.05360 0.05411 0.05447 0.05547 0.05560 0.05634 0.05922 0.06285 0.06700 0.06837 0.07106 0.07527 0.08110 0.08867 0.09898 0.10459 0.12106 0.12408 0.15377 0.15626 0.16000 0.16000 0.16005 0.16015 0.16051 0.16428 0.17290 0.23409 0.23795 0.24442 0.25356 0.26353 0.26662 0.27192 0.28848 0.29379 0.30009 0.30676 0.33894 0.34022 0.34091 0.34130 0.34149 0.34162 0.34190 0.34275 0.34286 0.34452 0.34551 0.34640 0.34708 0.34910 0.35448 0.35543 0.58477 RFO step: Lambda=-2.61620591D-07. 1 2 0.00097540 0.00000083 0.00000131 0.00000107 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 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 D82 D83 D84 D85 D86 D87 D88 2.98345 2.94878 2.94640 2.08544 2.93840 2.92902 2.94119 2.94732 2.96824 2.88797 2.08188 2.08351 2.08911 2.97538 2.08928 2.08365 2.08578 2.08938 2.55918 2.09188 2.08470 2.08936 2.09196 2.08888 2.08580 2.07325 2.07191 1.77995 1.93410 1.96347 1.74991 2.02858 1.98754 1.75491 1.99639 1.92574 1.96241 1.93908 1.88410 1.75977 1.76901 2.04636 1.87340 1.98865 1.99799 1.64342 1.99680 1.96559 1.98168 1.96693 1.90089 1.80050 1.91458 1.97447 1.93551 1.96945 1.86987 1.79842 1.94611 1.92348 1.96953 1.94404 1.88232 1.86188 2.21054 2.21074 1.93387 1.95950 1.92167 1.89313 1.88057 1.87234 1.92505 1.92570 1.96037 1.88675 1.88785 1.87582 2.13032 2.12229 2.03058 -0.63939 -2.74617 1.40892 1.21056 -0.89622 -3.02432 -2.82517 1.35124 -0.77686 0.97579 -1.08746 3.01271 -1.01485 -3.07810 1.02207 3.11781 1.05456 -1.12846 -1.20622 3.01373 0.92715 0.66359 -1.39965 2.79696 2.84252 0.77928 -1.30729 0.03495 -3.09880 2.16583 -0.96791 -2.00349 1.14595 -0.99575 1.12398 -3.07441 -2.98315 -0.86342 1.22137 1.15497 -3.00848 -0.92369 1.20482 -2.99504 -0.90253 3.13565 -1.06421 1.02830 -0.98829 1.09503 -3.09565 0.98695 3.06255 -1.04885 -0.93915 1.13645 -2.97495 -3.12717 -1.05157 1.12022 -0.59545 -2.71264 1.48068 1.24846 -0.86873 -2.95859 -2.80343 1.36256 -0.72730 0.57927 -2.57017 -1.25810 1.87565 2.79924 -0.35020 -0.04155 2.05966 -2.10332 2.00700 -2.17497 -0.05477 -2.17828 -0.07708 2.04312 0.01037 -3.13237 -3.12186 0.01859 0.00011 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00008 0.00001 -0.00001 0.00003 0.00001 0.00005 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00002 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00000 -0.00006 0.00001 0.00000 -0.00003 0.00000 0.00005 0.00004 -0.00001 -0.00005 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00012 0.00008 -0.00015 0.00004 0.00004 -0.00001 -0.00018 0.00005 -0.00018 0.00005 0.00002 -0.00006 -0.00004 0.00024 -0.00004 -0.00005 -0.00001 -0.00003 0.00002 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00008 0.00002 0.00015 -0.00038 0.00008 0.00000 0.00012 -0.00004 0.00010 -0.00013 0.00018 -0.00019 -0.00013 -0.00016 0.00006 0.00013 0.00015 -0.00008 0.00020 -0.00003 -0.00002 -0.00010 0.00000 -0.00003 0.00001 -0.00019 0.00001 0.00011 0.00010 -0.00006 0.00008 -0.00006 -0.00002 0.00007 0.00002 -0.00008 0.00004 0.00005 -0.00010 0.00000 -0.00003 -0.00004 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0.00007 0.00007 0.00011 0.00018 0.00001 -0.00002 0.00002 0.00007 0.00003 0.00049 -0.00003 0.00013 -0.00022 -0.00020 -0.00015 -0.00014 -0.00012 0.00024 0.00035 -0.00038 0.00003 -0.00007 0.00050 -0.00015 -0.00025 -0.00021 0.00021 -0.00016 -0.00016 0.00023 0.00026 0.00008 -0.00021 -0.00003 0.00053 -0.00032 0.00005 -0.00010 -0.00010 -0.00015 0.00018 -0.00021 0.00015 -0.00018 0.00018 -0.00004 -0.00007 0.00010 0.00006 0.00009 0.00045 -0.00019 -0.00020 -0.00024 -0.00019 -0.00011 0.00004 0.00020 0.00000 0.00009 0.00001 -0.00004 0.00002 0.00014 -0.00013 -0.00027 0.00011 -0.00017 -0.00030 -0.00002 -0.00029 -0.00042 -0.00046 -0.00061 -0.00038 -0.00050 -0.00065 -0.00042 -0.00005 -0.00020 0.00003 0.00004 -0.00024 -0.00027 0.00048 0.00020 0.00016 0.00001 -0.00027 -0.00031 0.00006 0.00066 0.00000 0.00060 0.00001 0.00062 0.00050 0.00037 0.00043 0.00053 0.00039 0.00045 0.00075 0.00061 0.00067 -0.00176 -0.00171 -0.00165 -0.00201 -0.00196 -0.00189 -0.00179 -0.00173 -0.00167 0.00036 0.00017 0.00016 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0.00054 0.00036 0.00043 0.00056 0.00038 0.00045 -0.00087 -0.00101 -0.00070 -0.00085 -0.00098 -0.00067 -0.00017 -0.00030 0.00000 0.00067 0.00034 0.00050 0.00103 0.00070 0.00086 0.00041 0.00008 0.00024 -0.00077 -0.00001 -0.00088 -0.00011 -0.00107 -0.00030 0.00141 0.00134 0.00133 0.00140 0.00133 0.00131 0.00162 0.00155 0.00153 -0.00241 -0.00239 -0.00236 -0.00236 -0.00234 -0.00230 -0.00232 -0.00229 -0.00226 0.00031 0.00016 0.00003 0.00040 0.00025 0.00012 0.00003 -0.00012 -0.00025 0.00053 0.00024 0.00020 0.00079 0.00050 0.00046 0.00082 0.00053 0.00049 0.00033 -0.00044 0.00045 -0.00032 0.00053 -0.00024 -0.00098 -0.00077 -0.00060 -0.00051 -0.00030 -0.00013 -0.00060 -0.00039 -0.00022 -0.00003 -0.00058 0.00089 0.00033 2.98376 2.94872 2.94647 2.08543 2.93832 2.92902 2.94121 2.94717 2.96842 2.88809 2.08188 2.08352 2.08921 2.97543 2.08941 2.08364 2.08576 2.08945 2.55927 2.09194 2.08476 2.08952 2.09198 2.08886 2.08580 2.07331 2.07193 1.78052 1.93410 1.96375 1.74931 2.02847 1.98739 1.75489 1.99623 1.92608 1.96264 1.93888 1.88394 1.75957 1.76935 2.04627 1.87327 1.98859 1.99812 1.64346 1.99661 1.96580 1.98183 1.96701 1.90065 1.80048 1.91492 1.97417 1.93567 1.96945 1.86971 1.79835 1.94623 1.92326 1.96975 1.94388 1.88242 1.86188 2.21053 2.21074 1.93392 1.95956 1.92209 1.89302 1.88040 1.87207 1.92493 1.92560 1.96044 1.88688 1.88783 1.87586 2.13029 2.12224 2.03065 -0.63844 -2.74539 1.40976 1.21110 -0.89586 -3.02388 -2.82461 1.35162 -0.77641 0.97492 -1.08847 3.01201 -1.01569 -3.07908 1.02140 3.11764 1.05425 -1.12845 -1.20555 3.01406 0.92765 0.66462 -1.39895 2.79782 2.84294 0.77936 -1.30705 0.03418 -3.09880 2.16496 -0.96802 -2.00456 1.14564 -0.99434 1.12533 -3.07309 -2.98176 -0.86209 1.22268 1.15659 -3.00693 -0.92216 1.20241 -2.99743 -0.90489 3.13329 -1.06655 1.02599 -0.99061 1.09273 -3.09791 0.98726 3.06271 -1.04882 -0.93875 1.13670 -2.97483 -3.12714 -1.05169 1.11996 -0.59492 -2.71240 1.48088 1.24925 -0.86822 -2.95813 -2.80262 1.36310 -0.72682 0.57960 -2.57061 -1.25765 1.87533 2.79977 -0.35044 -0.04252 2.05889 -2.10392 2.00649 -2.17528 -0.05491 -2.17888 -0.07746 2.04291 0.01034 -3.13295 -3.12097 0.01893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000023 0.004487 0.000975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.349083e-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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 2 4 5 11 7 8 9 4 6 7 12 13 14 6 15 16 17 18 10 19 20 21 22 23 24 25 26 1.5788 1.5604 1.5592 1.1036 1.5549 1.55 1.5564 1.5597 1.5707 1.5282 1.1017 1.1025 1.1055 1.5745 1.1056 1.1026 1.1037 1.1057 1.3543 1.107 1.1032 1.1056 1.107 1.1054 1.1038 1.0971 1.0964 -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 = 0.0001|-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 = 0.0001|-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 4 4 5 1 1 1 7 7 8 4 4 4 6 6 7 1 1 1 3 3 13 1 1 1 6 6 15 3 3 3 5 5 17 2 2 3 2 2 2 19 19 20 2 2 2 22 22 23 7 7 25 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 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 4 5 11 5 11 11 7 8 9 8 9 9 6 7 12 7 12 12 3 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 3 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 26 101.9836 110.8159 112.4983 100.2626 116.2293 113.8779 100.549 114.3848 110.337 112.4379 111.1009 107.9511 100.8275 101.3566 117.2479 107.3376 113.941 114.4763 94.1611 114.408 112.6198 113.5419 112.6966 108.913 103.1609 109.6972 113.129 110.8967 112.841 107.1358 103.0419 111.5039 110.2073 112.8457 111.3852 107.8493 106.6779 126.6545 126.6659 110.8023 112.2711 110.1037 108.4686 107.7487 107.2771 110.2974 110.3347 112.321 108.1026 108.1658 107.4763 122.0582 121.5982 116.3435 -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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 4 5 5 5 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 1 1 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 6 6 12 12 1 1 1 15 15 15 16 16 16 2 2 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 7 8 9 7 8 9 7 8 9 3 13 14 3 13 14 3 13 14 6 15 16 6 15 16 6 15 16 3 10 3 10 3 10 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 13 14 1 13 14 1 13 14 5 17 18 5 17 18 5 17 18 2 10 2 10 2 10 3 17 18 3 17 18 3 17 18 25 26 25 -36.6343 -157.3438 80.725 69.3601 -51.3494 -173.2806 -161.8701 77.4204 -44.5108 55.9089 -62.3069 172.6156 -58.1465 -176.3623 58.5602 178.6375 60.4217 -64.6558 -69.1113 172.6737 53.1218 38.0208 -80.1942 160.2538 162.8647 44.6497 -74.9023 2.0027 -177.5479 124.0932 -55.4574 -114.7914 65.658 -57.0524 64.3995 -176.151 -170.9222 -49.4703 69.9792 66.1751 -172.373 -52.9235 69.0312 -171.6033 -51.7114 179.6596 -60.9748 58.9171 -56.6251 62.7405 -177.3676 56.5482 175.4713 -60.0947 -53.8093 65.1138 -170.4522 -179.1734 -60.2503 64.1837 -34.1167 -155.4228 84.8368 71.5317 -49.7744 -169.5147 -160.625 78.069 -41.6714 33.1898 -147.2597 -72.0836 107.4669 160.3845 -20.0649 -2.3805 118.0099 -120.5116 114.9928 -124.6168 -3.1383 -124.8065 -4.4161 117.0624 0.5941 -179.4713 -178.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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:10,8,9,6,5,4,7,3,1,2/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s1;s3s5;s2s3;s2;s2;s7;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565601 0.000000 2.234285 2.454566 0.000000 1.537174 2.419985 1.527349 0.000000 1.545885 2.582697 2.407311 2.356716 0.000000 2.415197 2.988127 1.537859 2.379931 1.539926 0.000000 2.352818 1.525262 1.517064 2.341245 2.918181 2.468866 0.000000 2.557728 1.539903 3.556126 3.769990 2.945153 3.537791 2.540414 0.000000 2.591536 1.534885 3.564988 3.164032 3.953386 4.417964 2.548044 2.496177 0.000000 3.672772 2.566507 2.534889 3.562310 4.150820 3.468822 1.337580 3.206954 3.190479 0.000000 1.093073 2.240632 3.271104 2.225253 2.214645 3.392019 3.341684 3.025974 2.774387 4.620035 0.000000 3.275393 3.424255 1.091575 2.225412 3.386209 2.225441 2.211977 4.542397 4.353947 2.772116 4.261502 0.000000 2.219207 2.688154 2.208203 1.094647 3.375021 3.389542 2.634685 4.200414 2.879065 3.654075 2.646890 2.634315 0.000000 2.210952 3.426231 2.201718 1.096057 2.589982 2.638466 3.348053 4.655742 4.173235 4.545799 2.633036 2.646024 1.781771 0.000000 2.178645 3.528322 3.094178 2.721131 1.097374 2.167481 3.888657 3.942534 4.751831 5.151478 2.471594 3.932842 3.746541 2.501677 0.000000 2.235318 2.856530 3.235402 3.356486 1.091993 2.208486 3.381371 2.608934 4.254829 4.470928 2.719962 4.226491 4.306086 3.673447 1.757211 0.000000 3.158292 3.311604 2.205763 3.337846 2.197215 1.095328 2.656374 3.470294 4.807448 3.332595 4.153520 2.742170 4.265380 3.719458 2.947453 2.377853 0.000000 3.180564 4.004313 2.185535 2.834302 2.174580 1.095758 3.432584 4.604521 5.367699 4.367012 4.027820 2.486423 3.853234 2.670080 2.282205 2.892814 1.774896 0.000000 2.749676 2.185543 4.291525 4.192353 3.130567 4.115735 3.473025 1.095677 2.851984 4.265136 2.828701 5.344258 4.631525 4.954265 3.938088 2.635250 4.162060 5.101217 0.000000 2.916893 2.210995 3.500484 4.033502 2.722753 3.102030 2.697811 1.095026 3.464427 3.285179 3.560627 4.436156 4.668234 4.812848 3.745912 2.167399 2.755295 4.134641 1.777596 0.000000 3.514246 2.185516 4.247814 4.576372 4.007923 4.413442 2.954865 1.096774 2.638826 3.188217 3.952800 5.121678 4.835946 5.548928 5.028021 3.660216 4.209658 5.504446 1.766902 1.749557 0.000000 2.856878 2.177422 4.362740 3.705803 4.227761 5.013516 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3.781650 2.960133 0.000000 3.535241 2.200002 4.089759 3.979942 4.772685 5.052370 2.823354 2.774243 1.105387 3.018721 3.810439 4.756158 3.634406 5.053237 5.670851 4.946783 5.288610 6.047300 3.214722 3.756894 2.487460 1.791038 0.000000 2.780821 2.223870 3.479847 2.795911 4.276591 4.614774 2.836520 3.499071 1.103759 3.558003 2.914659 4.113876 2.148732 3.743225 4.940728 4.799887 5.203000 5.415414 3.812098 4.388283 3.736666 1.790436 1.781284 0.000000 4.298312 2.882442 3.572716 4.461182 4.846470 4.391910 2.148242 3.096349 3.230248 1.097119 5.112678 3.904077 4.487700 5.508893 5.922085 4.921897 4.133971 5.370861 4.118603 3.385982 2.591583 4.154062 2.670894 3.739702 0.000000 4.525655 3.594506 2.856355 4.142780 4.800478 3.791796 2.142918 4.221801 4.243543 1.096407 5.535546 2.675622 4.263518 5.001347 5.766845 5.136584 3.536203 4.508113 5.303725 4.214938 4.100722 5.301159 4.007682 4.388954 1.863691 0.000000 1.8053426 1.3710950 1.1928215 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 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= 4229 LenP2D= 15390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.47D-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 -389.804573662327 -389.882921809575 -0.078348147248 -390.066269345267 -0.183347535692 -390.067768739268 -0.001499394001 -390.076039049058 -0.008270309790 -390.076268680071 -0.000229631013 -390.076273906167 -0.000005226096 -390.076326419215 -0.000052513048 -390.076326720111 -0.000000300896 -390.076326736007 -0.000000015896 -390.076326779808 -0.000000043800 -390.076326780941 -0.000000001133 -390.076326781250 -0.000000000309 -390.076326781264 -0.000000000014 -390.076326781255 0.000000000009 -390.076326781 15 3.884870326460e+02 -2.055621625439e+03 7.014963352740e+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= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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. 1.74421408e-01 2.37188472e-01 5.72023821e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.000104563 0.014897052 0.008020807 0.006869019 0.007254915 -0.011952959 -0.001628414 -0.014215778 0.003193027 0.001344752 0.004029782 0.010189011 0.000195011 0.009506074 -0.001546991 0.007854733 -0.004814426 -0.008436606 0.004501385 -0.006391884 0.004035081 -0.005645129 -0.001677752 -0.003859274 0.001789571 0.001206401 0.005778871 -0.006240128 -0.005792078 -0.003262992 -0.003297981 0.007320999 0.001040182 0.000384751 -0.007603897 -0.000646993 -0.002936501 -0.001339643 0.004624761 0.005431928 0.001699261 0.002282837 0.002486865 0.005451634 0.002659350 -0.003386110 0.003433593 -0.004865779 -0.000771501 -0.004883072 -0.003802107 0.005797453 -0.004162616 0.000305602 -0.000031006 0.007266178 -0.000008275 0.004860467 -0.001182532 -0.002622348 -0.006259655 -0.002041073 -0.000458489 -0.001492199 0.007291198 -0.000282103 -0.003806844 -0.003546531 -0.002994235 0.001713550 -0.002278265 0.005920108 -0.008542442 -0.001552685 -0.002873900 0.000912989 -0.007874854 -0.000436587 0.014897052 0.005244743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -390.082967188355 -390.082985701767 -0.000018513412 -390.082985690811 0.000000010956 -390.082985738135 -0.000000047324 -390.082985741535 -0.000000003400 -390.082985742843 -0.000000001308 -390.082985742868 -0.000000000025 -390.082985742863 0.000000000004 -390.082985743 8 3.878850920271e+02 -2.041263536348e+03 6.946984506236e+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= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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. (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 -9.907998 -9.897620 -9.896584 -9.894587 -9.887926 -9.886177 -9.885338 -9.877381 -9.876867 -9.874347 -0.793478 -0.703659 -0.673092 -0.634886 -0.610072 -0.603664 -0.553581 -0.503262 -0.487850 -0.437772 -0.433214 -0.420827 -0.387396 -0.381837 -0.364754 -0.350360 -0.337297 -0.333339 -0.325878 -0.310824 -0.299524 -0.297787 -0.285783 -0.280445 -0.269188 -0.254265 -0.251685 -0.202296 -0.011379 0.083412 0.092619 0.099227 0.108031 0.116260 0.120674 0.130265 0.137835 0.140928 0.146019 0.153540 0.156973 0.163426 0.170419 0.173717 0.186158 0.190133 0.198997 0.208486 0.211813 0.220307 0.226932 0.245498 0.250430 0.256734 0.266627 0.269700 0.290454 0.298933 0.312812 0.316346 0.324087 0.335639 0.362115 0.375057 0.379029 0.397616 0.413755 0.417284 0.428539 0.435084 0.445497 0.454544 0.460190 0.487459 0.507438 0.512068 0.522530 0.544702 0.563541 0.575312 0.587270 0.639383 0.663223 0.683999 0.747495 0.760540 0.814336 0.920262 0.934002 0.939155 0.961521 0.979659 1.003271 1.051059 1.065679 1.082052 1.092335 1.109705 1.126867 1.147346 1.157613 1.186081 1.191633 1.221694 1.232470 1.237578 1.279745 1.307471 1.313344 1.366870 1.434912 1.477855 22.425156 22.559287 22.595711 22.629929 22.649207 22.663198 22.676517 22.690944 22.727994 22.733948 15.959575 15.957746 15.955255 15.958417 15.958335 15.956903 15.957865 15.956260 15.956219 15.955335 1.275775 1.373029 1.496430 1.356288 1.470665 1.397810 1.341290 1.391067 1.260967 1.019650 1.236053 1.028869 0.995757 1.012936 1.014423 1.053425 1.069541 1.079898 1.156337 1.127947 1.209127 1.202013 1.296811 1.293890 1.329256 1.310703 1.349031 1.221648 1.387541 1.042739 1.025708 1.115970 1.107932 1.181274 1.102014 1.125472 1.112803 1.155919 1.361944 1.235832 1.145044 0.962515 1.114904 1.233434 0.908977 1.181182 1.039667 1.193666 1.237711 1.163801 1.432356 1.354724 1.255650 1.292665 1.473836 1.512673 1.327063 1.349237 1.213596 1.479807 1.474735 1.333460 1.437903 1.939550 1.644272 1.724437 2.589707 2.134336 2.257475 2.416923 2.400211 2.388724 1.920956 2.236542 1.939590 1.965970 1.749288 2.037592 2.177896 1.764867 1.849982 2.095798 1.783646 2.149740 2.098665 1.981274 2.484388 3.067384 3.054402 3.015335 3.069418 3.148715 3.066495 3.155569 2.902296 2.898638 2.684619 2.658276 2.697682 2.854664 2.612610 2.654729 2.694663 2.638015 2.724637 2.808215 2.644161 2.774113 2.807967 2.883885 3.183992 2.886417 57.410783 57.410129 57.403891 57.406395 57.403471 57.400436 57.379019 57.375972 57.391809 57.403311 3.878850920271D+02 PT680.600S 2017-06-20T04:31:22.000+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 -0.228162 0.234141 -0.354472 -0.564441 -0.493618 -0.487869 0.612880 -0.777368 -0.760247 -0.860704 0.247815 0.260359 0.248017 0.228332 0.223829 0.233717 0.230033 0.233778 0.216757 0.231701 0.212840 0.213064 0.215629 0.227959 0.222559 0.233471 0.00000 -9.88618 -9.88534 -9.87738 -9.87687 -9.87435 -0.79348 -0.70366 -0.67309 -0.63489 -0.61007 -0.60366 -0.55358 -0.50326 -0.48785 -0.43777 -0.43321 -0.42083 -0.38740 -0.38184 -0.36475 -0.35036 -0.33730 -0.33334 -0.32588 -0.31082 -0.29952 -0.29779 -0.28578 -0.28044 -0.26919 -0.25426 -0.25169 -0.20230 -0.01138 0.08341 0.09262 0.09923 0.10803 0.11626 0.12067 0.13027 0.13783 0.14093 0.14602 0.15354 0.15697 0.16343 0.17042 0.17372 0.18616 0.19013 0.19900 0.20849 0.21181 0.22031 0.22693 0.24550 0.25043 0.25673 0.26663 0.26970 0.29045 0.29893 0.31281 0.31635 0.32409 0.33564 0.36212 0.37506 0.37903 0.39762 0.41376 0.41728 0.42854 0.43508 0.44550 0.45454 0.46019 0.48746 0.50744 0.51207 0.52253 0.54470 0.56354 0.57531 0.58727 0.63938 0.66322 0.68400 0.74750 0.76054 0.81434 0.92026 0.93400 0.93915 0.96152 0.97966 1.00327 1.05106 1.06568 1.08205 1.09234 1.10971 1.12687 1.14735 1.15761 1.18608 1.19163 1.22169 1.23247 1.23758 1.27974 1.30747 1.31334 1.36687 1.43491 1.47786 22.42516 22.55929 22.59571 22.62993 22.64921 22.66320 22.67652 22.69094 22.72799 22.73395 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 -9.90800 -9.89762 -9.89658 -9.89459 -9.88793 -9.88618 -9.88534 -9.87738 -9.87687 -9.87435 -0.79348 -0.70366 -0.67309 -0.63489 -0.61007 -0.60366 -0.55358 -0.50326 -0.48785 -0.43777 -0.43321 -0.42083 -0.38740 -0.38184 -0.36475 -0.35036 -0.33730 -0.33334 -0.32588 -0.31082 -0.29952 -0.29779 -0.28578 -0.28044 -0.26919 -0.25426 -0.25169 -0.20230 -0.01138 0.08341 0.09262 0.09923 0.10803 0.11626 0.12067 0.13027 0.13783 0.14093 0.14602 0.15354 0.15697 0.16343 0.17042 0.17372 0.18616 0.19013 0.19900 0.20849 0.21181 0.22031 0.22693 0.24550 0.25043 0.25673 0.26663 0.26970 0.29045 0.29893 0.31281 0.31635 0.32409 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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 1.17440 0.81406 0.72352 0.60083 0.85037 0.89659 0.84528 0.02542 0.22364 0.05320 1.17439 0.81394 0.72232 0.54375 0.85726 0.84892 0.85797 -0.02527 0.04118 -0.04229 1.17436 0.81404 0.72332 0.65016 0.86254 0.90458 0.84433 0.07824 0.22716 0.07565 1.17433 0.81414 0.72326 0.64362 0.91553 0.84228 0.88814 0.30239 0.09647 0.14106 1.17431 0.81420 0.72135 0.64434 0.88838 0.85982 0.90005 0.17247 0.12258 0.17753 1.17435 0.81422 0.72419 0.63123 0.89618 0.84935 0.89222 0.20784 0.09867 0.18078 1.17452 0.81389 0.75860 0.35939 0.87941 0.90234 0.75501 -0.19073 -0.19735 0.12351 1.17426 0.81423 0.72471 0.71845 0.91495 0.91062 0.87808 0.23223 0.22511 0.16520 1.17428 0.81422 0.72510 0.71168 0.88438 0.91633 0.89714 0.19237 0.22648 0.20196 1.17434 0.81423 0.73813 0.66713 0.91173 0.92907 0.80260 0.27758 0.22821 0.30581 0.51881 0.24734 0.51771 0.23391 0.51658 0.24445 0.51467 0.26490 0.51601 0.26601 0.51746 0.26118 0.51534 0.25970 0.51611 0.25777 0.51066 0.28037 0.51308 0.26168 0.51129 0.27886 0.51115 0.28137 0.51120 0.27237 0.51340 0.26146 0.51336 0.27025 0.51367 0.25953 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 -0.207315 0.207846 -0.354391 -0.541236 -0.475036 -0.469020 0.621411 -0.757843 -0.743943 -0.848826 0.233853 0.248386 0.238968 0.220425 0.217978 0.221364 0.224952 0.226120 0.208974 0.225240 0.209847 0.207487 0.216429 0.225137 0.216392 0.226801 0.00000 1.80721915e-01 2.25724286e-01 5.72713889e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4593 0.5737 0.1456 0.7492 -61.5985 -62.6559 -63.9488 -0.9053 0.9391 0.1069 1.1359 0.0785 -1.2144 -0.9053 0.9391 0.1069 6.2772 -6.6166 4.9242 3.2449 -2.2830 0.0004 3.1501 -0.1990 1.2603 -1.3360 -805.7827 -540.4545 -417.3171 13.1966 10.8279 -3.3463 -0.0321 -11.4134 -6.4304 -234.1331 -213.9590 -172.2285 4.2109 1.9507 1.3574 0 -390.0829857 4.774E-9 4.282E-5 0.8445053,0.058399,-0.9029043,-0.6730818,0.6981755,0.0794628 C01 [X(C10H16)] 0.1807219 0.2257243 0.0572714 @ -0.000127311 0.000031458 0.000011563 -0.000033206 -0.000011026 -0.000116515 0.000000761 -0.000003920 0.000071560 0.000148046 0.000005026 -0.000128643 0.000062751 -0.000040152 0.000099812 -0.000034166 -0.000002550 -0.000062509 -0.000049118 0.000021249 0.000077456 0.000019126 -0.000023614 0.000102158 -0.000041944 -0.000029396 -0.000031284 -0.000026032 -0.000020783 0.000010747 0.000022338 0.000016136 -0.000014259 0.000005860 -0.000005912 0.000018754 0.000014976 0.000038708 0.000003766 0.000023180 -0.000003478 0.000037588 0.000047314 0.000030543 -0.000017002 -0.000015164 0.000001347 0.000018399 -0.000002462 -0.000024779 0.000015282 0.000018309 -0.000005002 0.000036546 0.000000103 0.000023798 -0.000020978 0.000006778 -0.000028151 -0.000018927 -0.000044409 -0.000009892 -0.000049624 0.000014875 0.000025770 -0.000012242 0.000002337 0.000007148 -0.000017283 -0.000020166 0.000008731 -0.000017393 -0.000008869 0.000010970 -0.000013465 0.000016093 -0.000012227 0.000016493 120.107 AuxInfo=1/0/N:10,8,9,6,5,4,7,3,1,2/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s1;s3s5;s2s3;s2;s2;s7;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000092221 EM64L-G09RevD.01 20-Jun-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:10,8,9,6,5,4,7,3,1,2/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s1;s3s5;s2s3;s2;s2;s7;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18094.inp" -scrdir="/scratch/" chk=000092221-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 000092221 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| 0.000308 0.000084 0.019505 0.005576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.214868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.5970143748 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:10,8,9,6,5,4,7,3,1,2/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s1;s3s5;s2s3;s2;s2;s7;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.578775 0.000000 2.284871 2.473321 0.000000 1.560427 2.439362 1.559654 0.000000 1.559166 2.583225 2.462200 2.394336 0.000000 2.455193 3.009796 1.570724 2.412487 1.574506 0.000000 2.410230 1.554932 1.528246 2.388883 2.955432 2.496676 0.000000 2.629742 1.549972 3.637267 3.842564 3.038947 3.654453 2.580699 0.000000 2.573503 1.556410 3.543513 3.116617 3.953157 4.429667 2.565690 2.512339 0.000000 3.740897 2.601171 2.577076 3.647414 4.186524 3.503426 1.354260 3.193705 3.246006 0.000000 1.103569 2.245838 3.339156 2.274853 2.245409 3.451958 3.400484 3.062728 2.740225 4.686078 0.000000 3.342191 3.456475 1.101686 2.284645 3.451414 2.255061 2.223595 4.620683 4.343044 2.818195 4.352296 0.000000 2.252202 2.728639 2.240937 1.102545 3.420230 3.431952 2.699344 4.263532 2.828559 3.770115 2.697345 2.696413 0.000000 2.232498 3.450243 2.232765 1.105507 2.623912 2.656236 3.395608 4.742632 4.136963 4.632370 2.697035 2.707877 1.796636 0.000000 2.194393 3.538735 3.184602 2.789264 1.105597 2.223336 3.950793 4.028575 4.750279 5.217413 2.502921 4.045806 3.817781 2.574909 0.000000 2.235478 2.815918 3.271783 3.386861 1.102622 2.245585 3.377279 2.660232 4.237726 4.444485 2.731692 4.271637 4.339546 3.716311 1.776648 0.000000 3.217203 3.348400 2.226309 3.377522 2.246504 1.103749 2.675120 3.610524 4.850039 3.335239 4.227314 2.740219 4.315067 3.744332 3.007089 2.432309 0.000000 3.223878 4.031910 2.211198 2.860073 2.229594 1.105651 3.461248 4.735942 5.372114 4.407749 4.101019 2.507626 3.882895 2.678045 2.372691 2.971820 1.785733 0.000000 2.872905 2.201478 4.426985 4.308239 3.329707 4.321781 3.536663 1.106975 2.809854 4.259414 2.903794 5.475711 4.707502 5.103461 4.127280 2.824136 4.394321 5.334596 0.000000 2.950431 2.217086 3.619751 4.112121 2.765905 3.228704 2.786109 1.103177 3.496054 3.342063 3.543806 4.564971 4.750029 4.891906 3.770567 2.138175 2.929271 4.276293 1.793348 0.000000 3.576410 2.191559 4.250073 4.604963 4.078842 4.468374 2.913736 1.105642 2.687623 3.063804 4.010283 5.105542 4.857877 5.595637 5.103716 3.705281 4.279984 5.572697 1.787189 1.778747 0.000000 2.892251 2.200745 4.399449 3.741203 4.268134 5.068824 3.527877 2.723088 1.107019 4.267976 2.640483 5.287472 3.500862 4.632849 4.939461 4.419724 5.519693 5.994704 2.563263 3.781651 2.960133 0.000000 3.535242 2.200002 4.089759 3.979942 4.772686 5.052370 2.823355 2.774243 1.105387 3.018722 3.810440 4.756159 3.634407 5.053238 5.670851 4.946783 5.288610 6.047300 3.214723 3.756895 2.487460 1.791038 0.000000 2.780821 2.223870 3.479847 2.795911 4.276591 4.614775 2.836520 3.499072 1.103759 3.558003 2.914660 4.113876 2.148732 3.743226 4.940728 4.799887 5.203000 5.415414 3.812098 4.388283 3.736666 1.790436 1.781284 0.000000 4.298312 2.882442 3.572716 4.461183 4.846470 4.391910 2.148242 3.096349 3.230247 1.097119 5.112678 3.904077 4.487700 5.508893 5.922085 4.921896 4.133971 5.370861 4.118602 3.385982 2.591582 4.154062 2.670894 3.739702 0.000000 4.525654 3.594506 2.856355 4.142780 4.800478 3.791795 2.142918 4.221800 4.243542 1.096406 5.535546 2.675621 4.263517 5.001347 5.766845 5.136583 3.536203 4.508112 5.303724 4.214938 4.100721 5.301159 4.007682 4.388953 1.863692 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:10,8,9,6,5,4,7,3,1,2/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCCC3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s1;s3s5;s2s3;s2;s2;s7;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8053428 1.3710950 1.1928215 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= 4229 LenP2D= 15390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.47D-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 -389.830647540107 -389.904676231793 -0.074028691685 -390.075623820366 -0.170947588573 -390.074972549273 0.000651271093 -390.082670700852 -0.007698151579 -390.082892804622 -0.000222103770 -390.082898071126 -0.000005266504 -390.082966430660 -0.000068359534 -390.082966689791 -0.000000259131 -390.082966696838 -0.000000007047 -390.082966742142 -0.000000045304 -390.082966746498 -0.000000004356 -390.082966746650 -0.000000000152 -390.082966746635 0.000000000015 -390.082966746642 -0.000000000007 -390.082966747 15 3.878851649102e+02 -2.041263669979e+03 6.946985239473e+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= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714849. 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= 1.16D+02 5.67D+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= 9.84D+00 1.10D+00. 78 vectors produced by pass 2 Test12= 4.41D-15 1.23D-09 XBig12= 2.33D-02 1.97D-02. 78 vectors produced by pass 3 Test12= 4.41D-15 1.23D-09 XBig12= 3.74D-06 2.86D-04. 32 vectors produced by pass 4 Test12= 4.41D-15 1.23D-09 XBig12= 3.47D-10 1.95D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.23D-09 XBig12= 1.11D-14 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.909 5.423 105.313 -2.333 -2.771 88.680 169.688 17.626 181.102 -8.241 -9.161 144.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT965.600S 2017-06-20T04:35:37.000+02:00 -9.90800 -9.89762 -9.89658 -9.89458 -9.88793 -9.88618 -9.88534 -9.87738 -9.87686 -9.87434 -0.79348 -0.70366 -0.67309 -0.63489 -0.61007 -0.60367 -0.55358 -0.50326 -0.48785 -0.43777 -0.43321 -0.42083 -0.38740 -0.38184 -0.36475 -0.35036 -0.33730 -0.33333 -0.32588 -0.31082 -0.29952 -0.29779 -0.28578 -0.28044 -0.26919 -0.25426 -0.25168 -0.20229 -0.01139 0.08341 0.09262 0.09922 0.10803 0.11626 0.12067 0.13026 0.13783 0.14093 0.14602 0.15354 0.15697 0.16343 0.17042 0.17371 0.18616 0.19014 0.19900 0.20850 0.21180 0.22032 0.22693 0.24550 0.25042 0.25673 0.26662 0.26970 0.29045 0.29893 0.31280 0.31635 0.32410 0.33565 0.36211 0.37505 0.37902 0.39761 0.41376 0.41728 0.42853 0.43508 0.44550 0.45454 0.46019 0.48745 0.50745 0.51210 0.52253 0.54472 0.56354 0.57531 0.58727 0.63938 0.66321 0.68399 0.74751 0.76052 0.81431 0.92026 0.93399 0.93916 0.96153 0.97966 1.00328 1.05106 1.06569 1.08206 1.09233 1.10971 1.12686 1.14734 1.15761 1.18609 1.19163 1.22168 1.23246 1.23758 1.27975 1.30746 1.31333 1.36688 1.43491 1.47785 22.42516 22.55929 22.59571 22.62993 22.64921 22.66320 22.67652 22.69095 22.72799 22.73395 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 -0.207182 0.207506 -0.354447 -0.541159 -0.475099 -0.468997 0.621584 -0.757761 -0.743810 -0.848899 0.233841 0.248395 0.238963 0.220383 0.217990 0.221367 0.224946 0.226121 0.208949 0.225225 0.209855 0.207477 0.216434 0.225135 0.216391 0.226793 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 0.026659 0.207506 -0.106052 -0.081813 -0.035742 -0.017930 0.621584 -0.113732 -0.094763 -0.405715 0.00000 -1.70655703e-01 -2.36649533e-01 4.27431088e-02 1.06908648e+02 5.42316891e+00 1.05312714e+02 -2.33318265e+00 -2.77116687e+00 8.86796389e+01 -15.8440 -0.0008 -0.0006 -0.0001 13.3790 19.7629 89.9182 183.2198 202.4586 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 89.8560 183.1882 202.4441 226.2202 240.0897 267.8796 308.9403 363.9675 409.1560 420.2511 449.9824 510.0961 622.2948 660.9007 697.7919 739.9292 752.6877 805.7946 817.2205 876.8634 888.4563 911.5265 926.5597 928.8122 936.0462 949.1974 965.3920 972.8443 997.4704 1020.5628 1051.7702 1086.2387 1104.2790 1132.0183 1159.0901 1178.7445 1193.3033 1204.1873 1225.0783 1239.4441 1260.3032 1269.2726 1285.0197 1300.7434 1312.5623 1375.6646 1393.6460 1429.2632 1458.7713 1461.4376 1468.9863 1476.4991 1480.0808 1487.8296 1503.3531 1678.1528 2971.8825 2976.3979 2997.5158 3013.0904 3014.5462 3050.5330 3058.8594 3061.4952 3067.3673 3070.3898 3077.9068 3081.1394 3083.1913 3087.6977 3090.3907 3178.1406 2.8471 1.3125 1.7518 1.3545 1.7659 2.3181 2.0814 2.1519 2.3322 2.5401 2.0358 3.2665 3.3969 3.7898 1.2572 2.4954 3.3771 1.4324 2.1719 2.2459 2.3546 2.0250 1.6603 2.1153 1.5350 1.7078 1.6921 1.7736 1.3149 1.3895 1.6636 1.1929 1.1994 1.9093 2.3839 1.8165 1.8888 1.9224 1.4675 2.0603 1.3804 1.6165 1.6746 1.6261 1.7201 1.1918 1.2044 1.1696 1.0571 1.0634 1.0730 1.0641 1.0641 1.0770 1.0759 6.1580 1.0359 1.0364 1.0611 1.0638 1.0625 1.0879 1.1015 1.0992 1.0980 1.0918 1.1016 1.0651 1.0976 1.0990 1.1010 1.1132 0.0135 0.0259 0.0423 0.0408 0.0600 0.0980 0.1170 0.1680 0.2300 0.2643 0.2429 0.5008 0.7751 0.9753 0.3607 0.8049 1.1272 0.5480 0.8546 1.0175 1.0950 0.9913 0.8398 1.0752 0.7924 0.9066 0.9291 0.9890 0.7708 0.8527 1.0843 0.8293 0.8618 1.4416 1.8870 1.4870 1.5846 1.6424 1.2977 1.8648 1.2918 1.5343 1.6292 1.6210 1.7460 1.3289 1.3783 1.4077 1.3254 1.3381 1.3643 1.3667 1.3734 1.4046 1.4326 10.2177 5.3907 5.4098 5.6172 5.6901 5.6889 5.9646 6.0721 6.0701 6.0870 6.0646 6.1486 5.9576 6.1476 6.1733 6.1952 6.6246 0.0130 0.2865 0.1391 0.3454 0.1287 0.6132 0.2782 0.1610 0.2783 0.2122 0.2416 0.1217 2.4177 3.9579 0.6602 1.8794 2.0057 3.6461 0.2748 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