Gaussian 09 GINC-KIMIK2019 CBGUSER 000261475 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:9,14,12,13,5,6,10,11,3,7,8,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4;s2;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32077.inp" -scrdir="/scratch/" chk=000261475.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000261475 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 4 7 9 4 5 15 16 8 17 6 18 19 7 20 21 22 23 10 11 24 25 26 12 27 13 28 14 29 14 30 31 1.4355 1.465 1.5018 1.492 1.5424 1.5332 1.1089 1.1065 1.5141 1.1151 1.5348 1.1098 1.1072 1.5377 1.108 1.1068 1.1115 1.1107 1.4017 1.4024 1.0994 1.1005 1.1048 1.3973 1.0911 1.3977 1.0879 1.3987 1.0883 1.3987 1.0883 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 1 1 7 4 4 4 5 5 15 1 1 1 3 3 8 3 3 3 6 6 18 5 5 5 7 7 20 2 2 2 6 6 22 4 4 10 2 2 2 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 9 9 5 15 16 15 16 16 3 8 17 8 17 17 6 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 108.0412 107.11 103.1843 111.4379 113.786 109.9393 108.6134 108.4302 110.1005 105.6598 110.1367 104.8847 108.6248 111.2401 110.5886 111.1894 113.9823 108.7092 108.7829 109.4187 109.5581 106.087 112.3327 110.2353 109.6506 109.7792 108.6594 105.9718 109.9293 106.9844 112.7826 109.8244 109.9159 107.3052 120.6259 119.5549 119.8165 114.9828 108.4656 108.3001 109.3709 107.4609 108.0562 120.0509 119.3529 120.5928 119.9276 120.2542 119.8182 120.1154 119.8809 120.0037 120.2035 119.8383 119.958 119.8853 120.0665 120.0482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 2 1 1 1 9 9 9 1 1 1 7 7 7 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 1 1 3 3 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 11 11 4 4 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 9 3 8 17 6 22 23 6 22 23 24 25 26 24 25 26 1 8 17 1 8 17 1 8 17 6 18 19 6 18 19 6 18 19 10 11 10 11 10 11 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 98.4666 -143.8307 -97.5638 142.6529 23.6897 -66.6238 174.1712 56.4202 -178.7877 62.0073 -55.7437 -64.096 173.1269 56.0866 50.5251 -72.252 170.7078 26.8863 142.7389 -93.1873 -94.9452 20.9074 144.9812 149.8936 -94.2538 29.82 49.1295 -73.2034 171.6973 171.7934 49.4605 -65.6389 -73.0608 164.6063 49.5069 27.723 -152.8746 -91.3212 88.0812 144.9463 -35.6514 -88.0237 34.7507 151.0481 33.9189 156.6933 -87.0093 149.834 -87.3916 28.9058 71.4814 -171.0668 -53.2317 -51.5497 65.9021 -176.2628 -167.0222 -49.5704 68.2648 179.4736 -1.1909 0.0728 179.4083 -179.2368 0.8589 0.1705 -179.7339 -0.2743 179.7441 -179.6014 0.4169 -0.2132 179.9328 179.6915 -0.1624 0.2318 -179.8668 -179.7865 0.1148 0.0123 -179.8891 179.866 -0.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6596 LenP2D= 22300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.68D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00480 0.00550 0.00596 0.00702 0.01472 0.01849 0.02068 0.02089 0.02099 0.02107 0.02107 0.02113 0.02116 0.02117 0.02573 0.03390 0.03597 0.04065 0.04265 0.04632 0.04746 0.04816 0.05295 0.05321 0.06010 0.06970 0.07540 0.07969 0.08451 0.08534 0.08665 0.08870 0.08937 0.09345 0.11587 0.12605 0.13718 0.14751 0.15980 0.15998 0.15999 0.16000 0.16003 0.16011 0.16081 0.16221 0.18127 0.19236 0.20160 0.21998 0.22002 0.22949 0.23966 0.24834 0.25849 0.27942 0.28272 0.28471 0.29548 0.31721 0.32095 0.32444 0.32475 0.32648 0.32726 0.32780 0.32901 0.32949 0.33020 0.33079 0.33571 0.33658 0.33977 0.34668 0.35008 0.35019 0.35039 0.35092 0.35710 0.40765 0.41673 0.42682 0.45426 0.45882 0.45973 0.46874 RFO step: Lambda=-1.58457967D-06. 1 2 3 0.00281379 0.00000381 0.00000000 0.00002059 0.00002048 0.00002048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.88252 2.80617 2.82084 2.80328 2.94771 2.93010 2.09192 2.09496 2.87650 2.09151 2.93197 2.09156 2.09432 2.91576 2.09405 2.09431 2.09543 2.10906 2.67947 2.67777 2.10234 2.08834 2.08022 2.66933 2.06892 2.67149 2.07387 2.67397 2.07152 2.67149 2.07123 2.07097 1.88090 1.86410 1.81009 1.95823 1.99382 1.90977 1.88020 1.89362 1.92390 1.85779 1.92640 1.90245 1.85071 1.95294 1.90946 1.91913 2.02550 1.89984 1.87949 1.88818 1.90510 1.85896 1.99297 1.93267 1.89605 1.90725 1.86762 1.86158 1.96820 1.84324 1.94041 1.91270 1.91174 1.88465 2.11215 2.09345 2.07688 1.97321 1.88576 1.89585 1.90369 1.90186 1.90243 2.10131 2.07866 2.10300 2.10593 2.08834 2.08890 2.10030 2.09057 2.09231 2.09566 2.09221 2.09529 2.08626 2.09882 2.09809 1.65925 -2.55256 -1.71515 2.41652 0.35119 -1.13414 3.06064 1.02083 -3.10627 1.08850 -0.95131 -1.05406 3.12058 1.05918 0.95126 -1.15729 3.06450 0.56641 2.68828 -1.46364 -1.56021 0.56166 2.69293 2.71009 -1.45122 0.68005 0.75519 -1.37893 2.89551 2.89065 0.75653 -1.25221 -1.36457 2.78449 0.77574 0.56451 -2.61809 -1.57110 1.52949 2.58636 -0.59623 -1.45649 0.70510 2.74398 0.68377 2.84536 -1.39895 2.69990 -1.42170 0.61718 1.23472 -3.00065 -0.93606 -0.94046 1.10735 -3.11124 -2.94978 -0.90197 1.16262 3.09917 -0.06452 -0.00180 3.11769 -3.09472 0.05439 0.00670 -3.12738 -0.00528 3.13433 -3.12446 0.01515 -0.00453 -3.13830 3.12955 -0.00423 0.00747 -3.14020 -3.13214 0.00339 -0.00259 -3.13811 3.13117 -0.00435 -0.00077 0.00009 0.00009 -0.00012 0.00001 0.00012 -0.00002 -0.00001 -0.00015 0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00005 -0.00007 0.00004 0.00006 0.00003 0.00013 -0.00002 -0.00002 0.00005 0.00005 0.00005 0.00006 0.00008 0.00004 0.00010 0.00003 0.00004 0.00003 0.00006 -0.00004 -0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00005 -0.00003 -0.00006 0.00004 0.00002 -0.00003 0.00004 0.00000 -0.00011 0.00006 0.00001 -0.00002 0.00008 -0.00002 0.00004 0.00001 -0.00009 -0.00003 0.00005 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00007 0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00008 -0.00007 -0.00003 -0.00005 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00005 -0.00004 0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00002 -0.00002 -0.00007 -0.00002 -0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00245 -0.00013 0.00021 -0.00005 0.00048 0.00005 -0.00002 0.00003 0.00011 0.00000 0.00027 -0.00002 -0.00005 -0.00002 0.00010 -0.00013 -0.00022 0.00010 0.00006 0.00010 0.00026 -0.00009 -0.00003 0.00016 0.00003 0.00013 0.00010 0.00013 0.00009 0.00016 0.00008 0.00008 0.00037 0.00036 0.00080 -0.00007 -0.00027 -0.00008 0.00024 0.00022 -0.00023 0.00014 0.00026 -0.00036 0.00000 0.00021 0.00017 -0.00031 -0.00073 -0.00003 0.00013 0.00024 0.00036 0.00008 -0.00045 -0.00014 0.00052 -0.00072 0.00079 0.00008 -0.00070 0.00006 -0.00042 0.00048 0.00042 0.00020 0.00016 -0.00022 0.00007 0.00007 -0.00030 -0.00014 0.00030 0.00001 0.00007 -0.00006 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00156 0.00202 0.00189 0.00170 0.00224 -0.00057 -0.00080 -0.00086 -0.00170 -0.00192 -0.00198 -0.00171 -0.00192 -0.00175 -0.00086 -0.00107 -0.00090 -0.00449 -0.00462 -0.00475 -0.00453 -0.00466 -0.00479 -0.00478 -0.00491 -0.00504 0.00407 0.00429 0.00414 0.00394 0.00417 0.00402 0.00411 0.00434 0.00419 -0.00101 -0.00087 -0.00123 -0.00109 -0.00138 -0.00123 -0.00149 -0.00289 -0.00257 -0.00185 -0.00325 -0.00293 -0.00143 -0.00283 -0.00251 -0.00068 -0.00073 0.00005 0.00039 0.00034 0.00113 0.00025 0.00020 0.00099 0.00018 0.00018 0.00004 0.00004 -0.00019 -0.00026 -0.00004 -0.00012 0.00000 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0.00022 -0.00007 0.00011 -0.00018 -0.00016 0.00013 -0.00011 0.00017 2.87911 2.80634 2.82125 2.80308 2.94785 2.93067 2.09185 2.09492 2.87622 2.09156 2.93245 2.09152 2.09421 2.91591 2.09401 2.09412 2.09519 2.10914 2.67955 2.67784 2.10269 2.08825 2.08020 2.66944 2.06902 2.67159 2.07400 2.67410 2.07161 2.67168 2.07130 2.07106 1.88130 1.86449 1.81106 1.95840 1.99420 1.90891 1.88031 1.89359 1.92395 1.85814 1.92605 1.90189 1.85098 1.95315 1.91009 1.91893 2.02568 1.89989 1.87952 1.88791 1.90506 1.85901 1.99280 1.93283 1.89613 1.90647 1.86845 1.86150 1.96781 1.84343 1.93963 1.91311 1.91205 1.88494 2.11212 2.09341 2.07695 1.97321 1.88547 1.89593 1.90381 1.90178 1.90260 2.10129 2.07874 2.10294 2.10591 2.08833 2.08892 2.10027 2.09058 2.09233 2.09563 2.09218 2.09535 2.08629 2.09878 2.09810 1.66135 -2.54963 -1.71422 2.41780 0.35285 -1.13472 3.05964 1.01977 -3.10833 1.08604 -0.95383 -1.05540 3.11929 1.05781 0.95100 -1.15749 3.06421 0.56347 2.68452 -1.46708 -1.56273 0.55832 2.68991 2.70755 -1.45458 0.67701 0.75694 -1.37699 2.89735 2.89152 0.75760 -1.25124 -1.36327 2.78599 0.77714 0.56508 -2.61703 -1.56983 1.53125 2.58683 -0.59527 -1.45585 0.70469 2.74361 0.68439 2.84493 -1.39934 2.70041 -1.42224 0.61668 1.23312 -3.00198 -0.93660 -0.94154 1.10655 -3.11126 -2.95080 -0.90271 1.16266 3.09952 -0.06433 -0.00193 3.11740 -3.09501 0.05402 0.00688 -3.12727 -0.00535 3.13437 -3.12437 0.01534 -0.00457 -3.13839 3.12959 -0.00423 0.00768 -3.14027 -3.13203 0.00321 -0.00275 -3.13799 3.13106 -0.00418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000771 0.000070 0.009931 0.002814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.543324e-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 R29 R30 R31 R32 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 4 7 9 4 5 15 16 8 17 6 18 19 7 20 21 22 23 10 11 24 25 26 12 27 13 28 14 29 14 30 31 1.5254 1.485 1.4927 1.4834 1.5599 1.5505 1.107 1.1086 1.5222 1.1068 1.5515 1.1068 1.1083 1.543 1.1081 1.1083 1.1089 1.1161 1.4179 1.417 1.1125 1.1051 1.1008 1.4126 1.0948 1.4137 1.0974 1.415 1.0962 1.4137 1.0961 1.0959 -DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 1 1 7 4 4 4 5 5 15 1 1 1 3 3 8 3 3 3 6 6 18 5 5 5 7 7 20 2 2 2 6 6 22 4 4 10 2 2 2 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 9 9 5 15 16 15 16 16 3 8 17 8 17 17 6 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 107.7677 106.8053 103.7106 112.1986 114.2377 109.4218 107.7275 108.4965 110.2313 106.4434 110.3748 109.0025 106.0376 111.8952 109.4039 109.9583 116.0525 108.8526 107.6869 108.1848 109.1539 106.5105 114.1889 110.7338 108.6355 109.2776 107.0068 106.6607 112.7693 105.6097 111.1772 109.5895 109.5345 107.9826 121.0173 119.9456 118.9962 113.0568 108.0462 108.624 109.0735 108.9686 109.001 120.3962 119.0987 120.4929 120.6609 119.6528 119.6849 120.3382 119.781 119.8807 120.0727 119.8747 120.0511 119.5338 120.2538 120.2115 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 4 4 2 2 2 1 1 1 9 9 9 1 1 1 7 7 7 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 1 1 3 3 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 11 11 4 4 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 9 3 8 17 6 22 23 6 22 23 24 25 26 24 25 26 1 8 17 1 8 17 1 8 17 6 18 19 6 18 19 6 18 19 10 11 10 11 10 11 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 95.0679 -146.2511 -98.271 138.4562 20.1215 -64.9812 175.3618 58.4893 -177.9764 62.3665 -54.5059 -60.3934 178.7958 60.6868 54.503 -66.3078 175.5832 32.4526 154.0271 -83.8602 -89.3937 32.1808 154.2935 155.277 -83.1485 38.9642 43.2691 -79.0068 165.9003 165.6222 43.3462 -71.7466 -78.1844 159.5397 44.4469 32.3438 -150.0054 -90.0175 87.6332 148.1877 -34.1616 -83.4506 40.3993 157.2183 39.1771 163.027 -80.154 154.6927 -81.4573 35.3616 70.7445 -171.9248 -53.6322 -53.8845 63.4463 -178.2612 -169.0098 -51.679 66.6135 177.5696 -3.6968 -0.1031 178.6306 -177.3145 3.1162 0.3836 -179.1856 -0.3025 179.5837 -179.0184 0.8678 -0.2594 -179.8114 179.3097 -0.2423 0.428 -179.9199 -179.4581 0.194 -0.1484 -179.8006 179.4028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,5,6,10,11,3,7,8,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4;s2;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435520 0.000000 2.465950 3.230594 0.000000 1.465013 2.347258 1.542361 0.000000 2.742377 3.109280 1.533214 2.576266 0.000000 2.897000 2.488873 2.572811 3.015253 1.534819 0.000000 2.363210 1.501826 3.371715 3.165971 2.552242 1.537736 0.000000 2.361874 3.530342 2.522603 1.514126 3.801563 4.493021 4.537137 0.000000 2.294308 1.492014 4.578010 3.505527 4.443261 3.826840 2.473771 4.310159 0.000000 2.686944 4.046269 3.371765 2.533749 4.384565 5.206729 5.010116 1.401737 4.482116 0.000000 3.637977 4.597302 3.328733 2.520701 4.793310 5.443079 5.656268 1.402366 5.392868 2.426177 0.000000 4.057800 5.373881 4.587163 3.816370 5.696598 6.586398 6.397841 2.424618 5.659759 1.397253 2.798738 0.000000 4.740491 5.800394 4.553751 3.807301 6.014669 6.773893 6.914906 2.424048 6.405700 2.796672 1.397704 2.421185 0.000000 4.910394 6.127268 5.073272 4.315033 6.398591 7.265876 7.233146 2.800994 6.522057 2.422770 2.424206 1.398697 1.398665 0.000000 3.017593 4.071788 1.108931 2.185215 2.157666 3.504563 4.229960 2.534965 5.277895 3.077776 3.305496 4.121482 4.290872 4.632624 0.000000 3.353601 3.879611 1.106530 2.166278 2.177442 2.938570 4.002710 3.047035 5.304831 4.137012 3.421121 5.226149 4.678960 5.451101 1.765381 0.000000 2.105527 2.339149 2.198183 1.115121 3.120596 3.103261 3.277971 2.180974 3.531103 3.393066 2.704504 4.557785 4.072674 4.830421 3.050788 2.350192 0.000000 2.634783 3.205452 2.161915 2.923314 1.109761 2.172513 2.615052 3.937054 4.283751 4.156841 5.123358 5.453690 6.218913 6.360250 2.406393 3.072663 3.700139 0.000000 3.837652 4.175202 2.160948 3.511034 1.107162 2.172370 3.446242 4.625234 5.517699 5.218861 5.475005 6.448985 6.655391 7.080253 2.512905 2.432438 3.994902 1.771527 0.000000 3.217429 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13248 0.85916 0.95225 0.95553 1.04727 1.18255 1.15358 0.28001 0.35145 0.38023 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0.94063 0.79564 0.88652 0.14145 0.19479 0.02842 0.51338 0.25858 0.51472 0.27604 0.50962 0.25228 0.51179 0.27247 0.51544 0.27825 0.51180 0.28102 0.51466 0.28098 0.51260 0.27852 0.51216 0.28917 0.51460 0.27634 0.51244 0.26876 0.50972 0.24478 0.51508 0.21877 0.52085 0.24323 0.52015 0.25313 0.52029 0.25336 0.52014 0.25068 1.3686 0.3690 -0.0419 1.4181 -75.4577 -82.6870 -82.4380 -0.6427 1.0539 -3.4007 4.7365 -2.4928 -2.2437 -0.6427 1.0539 -3.4007 -28.6224 -10.0478 1.6046 7.1928 -8.9880 1.2775 -17.1818 0.8407 -0.7409 8.4921 -2928.9835 -840.1899 -362.8963 2.6448 -7.7300 -10.1449 22.4650 -6.7494 -6.5779 -673.2943 -578.5860 -201.0316 -20.1432 -9.2459 2.5546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,5,6,10,11,3,7,8,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4;s2;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525365 0.000000 2.500235 3.328221 0.000000 1.484960 2.431929 1.559860 0.000000 2.824485 3.195384 1.550543 2.612117 0.000000 2.967254 2.528184 2.631461 3.054347 1.551530 0.000000 2.423137 1.492725 3.417736 3.194884 2.598031 1.542953 0.000000 2.448291 3.646118 2.553635 1.522178 3.901812 4.562330 4.621313 0.000000 2.366420 1.483432 4.660278 3.590993 4.519766 3.852350 2.470232 4.462938 0.000000 2.837717 4.260526 3.406901 2.559659 4.568979 5.378551 5.223809 1.417914 4.750015 0.000000 3.718280 4.668488 3.370241 2.545264 4.855233 5.451362 5.680944 1.417016 5.516884 2.442611 0.000000 4.224873 5.599523 4.628050 3.856315 5.890094 6.760853 6.626820 2.456135 5.965267 1.412551 2.819612 0.000000 4.863901 5.919776 4.601768 3.849664 6.115507 6.820577 6.995691 2.459586 6.597017 2.825388 1.413690 2.443950 0.000000 5.071530 6.315954 5.123855 4.366097 6.558930 7.388643 7.405234 2.844714 6.794348 2.452898 2.449482 1.415005 1.413693 0.000000 2.995804 4.130080 1.106998 2.192481 2.172257 3.542978 4.239378 2.610890 5.313984 3.091008 3.461900 4.169675 4.451353 4.748852 0.000000 3.398935 4.006009 1.108606 2.171465 2.195916 3.044855 4.087200 2.971621 5.415615 4.059297 3.327431 5.123187 4.565081 5.336366 1.774607 0.000000 2.082827 2.330306 2.192085 1.106778 3.057386 3.027136 3.189837 2.166123 3.556740 3.409907 2.697035 4.587360 4.088736 4.863907 3.068178 2.370941 0.000000 2.769526 3.330307 2.176765 3.007844 1.106807 2.168897 2.681193 4.143964 4.408061 4.473327 5.300962 5.797010 6.458012 6.671928 2.388455 3.077664 3.686312 0.000000 3.918374 4.251437 2.162543 3.527035 1.108265 2.182628 3.497193 4.699818 5.592166 5.387193 5.497944 6.624612 6.714735 7.209609 2.556016 2.405082 3.904377 1.774957 0.000000 3.321948 2.733890 2.775858 3.046975 2.202847 1.108125 2.176603 4.524929 4.136131 5.573362 5.159967 6.896593 6.568764 7.327775 3.837774 2.823977 2.649308 3.083019 2.678082 0.000000 3.986370 3.443643 3.525839 4.142936 2.175868 1.108258 2.146914 5.636922 4.610667 6.405971 6.515062 7.789646 7.880878 8.444487 4.332906 3.844717 4.112033 2.626454 2.356986 1.777743 0.000000 3.371021 2.085321 4.402698 4.115694 3.539352 2.181174 1.108853 5.536926 2.682570 6.198978 6.498107 7.582802 7.832367 8.310936 5.292437 4.935242 3.884449 3.696777 4.302666 2.531692 2.419520 0.000000 2.662326 2.162755 3.791490 3.700358 2.802859 2.185844 1.116065 5.004085 2.709876 5.331772 6.220172 6.726467 7.453045 7.674571 4.383651 4.636668 3.975301 2.431219 3.661159 3.099556 2.522587 1.799803 0.000000 2.635621 2.175072 4.969248 4.070113 4.671526 4.178613 2.735121 4.876744 1.112512 4.885937 6.086308 6.089679 7.093518 7.099557 5.459021 5.868003 4.293614 4.293474 5.727300 4.710745 4.823178 3.049547 2.498008 0.000000 3.346326 2.106537 5.433461 4.433234 5.140721 4.175626 2.749193 5.400222 1.105101 5.803647 6.341697 7.005184 7.461859 7.758042 6.196395 6.084953 4.188003 5.118068 6.149019 4.349391 4.774767 2.490655 3.105352 1.806223 0.000000 2.568123 2.110768 4.951665 3.629741 5.132584 4.634181 3.410024 4.154130 1.100805 4.359935 5.092451 5.417320 6.028084 6.172961 5.532259 5.660979 3.571138 5.063699 6.230196 4.780980 5.506054 3.687161 3.701167 1.801557 1.795875 0.000000 2.497513 3.973359 3.493820 2.757698 4.332984 5.133807 4.806139 2.172328 4.310750 1.094827 3.431759 2.182529 3.920069 3.447152 3.150434 4.370446 3.725388 3.989509 5.208735 5.532177 6.092657 5.805942 4.705080 4.216974 5.409336 4.052773 0.000000 4.071036 4.730150 3.436107 2.744900 4.860799 5.277724 5.663392 2.179694 5.718848 3.438197 1.097444 3.916997 2.177051 3.441460 3.776243 3.087593 2.494486 5.508561 5.414842 4.777546 6.303196 6.371961 6.362655 6.427402 6.405614 5.371755 4.338641 0.000000 4.865224 6.269682 5.442856 4.733818 6.580487 7.496060 7.258284 3.446857 6.465463 2.176036 3.915788 1.096200 3.437920 2.179317 4.877850 6.037426 5.537535 6.326841 7.314109 7.743888 8.487135 8.225823 7.213574 6.427741 7.531069 5.906731 2.512622 5.013149 0.000000 5.828670 6.770078 5.401065 4.721972 6.934286 7.589014 7.847076 3.449700 7.475190 3.921414 2.177946 3.439138 1.096050 2.179846 5.300581 5.178191 4.790231 7.375920 7.456693 7.216465 8.632930 8.628806 8.385411 8.050662 8.271757 6.876721 5.016048 2.503130 4.346241 0.000000 6.134716 7.379121 6.178844 5.461939 7.619001 8.480820 8.488289 3.940626 7.783533 3.446214 3.443647 2.183086 2.181451 1.095912 5.739001 6.353772 5.939952 7.705038 8.235167 8.415209 9.532071 9.390667 8.732500 8.060224 8.743435 7.102517 4.353987 4.347252 2.513285 2.514024 0.000000 1.3532520 0.3917895 0.3453249 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6566 LenP2D= 22096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.325698759666 -596.412184455051 -0.086485695385 -596.569479553148 -0.157295098097 -596.569600387008 -0.000120833860 -596.576338425127 -0.006738038119 -596.576566259577 -0.000227834450 -596.576580374427 -0.000014114850 -596.576584181420 -0.000003806993 -596.576662880582 -0.000078699162 -596.576663103619 -0.000000223037 -596.576663100434 0.000000003186 -596.576663193549 -0.000000093116 -596.576663198734 -0.000000005184 -596.576663198815 -0.000000000082 -596.576663198861 -0.000000000045 -596.576663198850 0.000000000011 -596.576663199 16 5.940200394392e+02 -3.202181176197e+03 1.104897344198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.38459699e-01 1.45192036e-01 -1.64911113e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020421007 0.009381375 0.013370854 0.035691549 -0.024733986 -0.003408797 -0.004465613 0.013080472 0.001674835 -0.012529558 -0.000144876 0.002042952 0.001055866 0.005804976 0.007016519 0.007503595 0.000167080 -0.000246675 0.006120572 -0.000284438 -0.012923652 0.008116797 0.003668628 -0.010351216 -0.003018906 -0.002685460 -0.013910428 0.005675522 -0.002368427 0.008533544 0.000861232 0.002092047 -0.002834114 -0.002165456 -0.003336602 0.007483878 -0.007291124 0.003570765 -0.006835373 -0.010557986 -0.001275526 0.001196030 0.000251615 -0.001449700 -0.000711916 0.000467051 0.000729504 -0.001422956 -0.000159574 -0.001852820 0.006309871 0.001197300 0.000697910 -0.001846226 -0.001363779 0.001128051 -0.000466934 0.000467934 -0.001562764 -0.000130930 0.000941270 -0.001036539 0.001406501 -0.002954677 -0.000477656 -0.000277774 -0.002797112 -0.001569349 0.002470343 0.002523891 0.001993676 0.008433202 0.003026362 -0.000703185 -0.000710007 0.001373038 0.001908814 -0.000775623 0.001152455 -0.001084097 0.000672950 0.002511514 0.002244412 -0.005189266 -0.001786184 -0.002387450 0.004448810 -0.003772288 0.001360783 -0.003698418 -0.005654296 -0.000875616 0.000680015 0.035691549 0.006894192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.584395480267 -596.585540699675 -0.001145219408 -596.585537515367 0.000003184308 -596.585544542661 -0.000007027295 -596.585628780256 -0.000084237595 -596.585628830409 -0.000000050153 -596.585629068000 -0.000000237591 -596.585629308242 -0.000000240241 -596.585629331813 -0.000000023572 -596.585629332109 -0.000000000296 -596.585629332215 -0.000000000105 -596.585629332211 0.000000000004 -596.585629332205 0.000000000006 -596.585629332 13 5.934510693600e+02 -3.172506484131e+03 1.090440019607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770335 -14.032676 -9.939321 -9.919084 -9.909137 -9.906098 -9.900086 -9.898862 -9.898701 -9.898485 -9.894439 -9.893417 -9.889625 -9.888537 -0.941010 -0.792002 -0.764965 -0.721242 -0.682813 -0.665908 -0.653081 -0.608869 -0.583674 -0.541706 -0.531024 -0.510748 -0.494195 -0.455369 -0.440254 -0.424442 -0.414858 -0.396788 -0.392936 -0.385205 -0.373371 -0.365266 -0.361246 -0.355667 -0.342808 -0.335395 -0.321940 -0.311511 -0.306895 -0.295793 -0.288952 -0.287769 -0.277510 -0.264575 -0.219357 -0.211894 -0.208776 -0.173469 -0.030436 -0.029865 0.011864 0.077352 0.092868 0.097544 0.100879 0.108290 0.112969 0.119917 0.124233 0.132003 0.134804 0.142245 0.146383 0.150184 0.159902 0.162015 0.172242 0.179030 0.184352 0.192877 0.196434 0.204147 0.211019 0.222516 0.223532 0.234464 0.242752 0.250485 0.257077 0.265157 0.275595 0.281898 0.290389 0.297586 0.300885 0.307133 0.321258 0.330421 0.339272 0.346273 0.351619 0.359942 0.362220 0.377521 0.381217 0.390404 0.393440 0.406514 0.410618 0.417407 0.426465 0.436770 0.445304 0.448402 0.465959 0.476557 0.490901 0.500373 0.502910 0.531045 0.546258 0.577738 0.608727 0.612824 0.632966 0.636181 0.655698 0.668483 0.681931 0.713724 0.741005 0.762747 0.827564 0.839925 0.865094 0.885648 0.915265 0.916891 0.923419 0.939164 0.967136 0.983527 0.994910 1.007631 1.040463 1.051895 1.057838 1.070803 1.099656 1.114539 1.131895 1.136241 1.141240 1.159303 1.172382 1.185454 1.210435 1.254590 1.261077 1.317595 1.345774 1.378108 1.438214 1.509834 1.550421 1.801123 22.333699 22.505483 22.541609 22.563068 22.574642 22.602926 22.641542 22.666162 22.678778 22.686905 22.695130 22.787828 31.503371 41.558190 29.117975 22.049760 15.958100 15.957749 15.956480 15.954334 15.955950 15.955634 15.955220 15.956364 15.954673 15.957870 15.958591 15.957169 2.334300 1.844708 1.603984 1.412677 1.621168 1.608268 1.500449 1.557652 1.541655 1.427584 1.546469 1.416378 1.456569 1.047211 1.312434 1.185191 1.103096 1.270779 1.170781 1.359239 1.241107 1.177408 1.154308 1.188536 1.264994 1.406427 1.252234 1.128215 1.405513 1.390677 1.344408 1.330657 1.422124 1.461374 1.242078 1.519862 1.808008 2.021145 1.404997 1.440641 2.757550 1.468195 1.056990 1.537686 1.238829 1.230007 1.376976 1.274212 1.224681 1.198310 1.169319 1.317667 1.214914 1.345930 1.303273 1.225068 1.265362 1.451431 1.261332 1.179125 1.230119 1.485050 1.482509 1.200255 1.142044 1.409133 1.429054 1.333137 1.212027 1.252022 1.314243 1.333086 1.526540 1.343321 1.365765 1.603207 1.540421 1.548560 1.589049 2.171305 1.397986 1.787752 2.007080 1.394856 1.677022 2.442151 1.703969 1.626507 1.903089 2.150310 1.786907 2.142283 2.240155 1.840211 1.797398 2.014228 2.143811 2.059768 1.901105 2.028961 1.712715 1.918485 2.022406 2.351320 2.048837 2.795115 2.169060 1.966754 2.106447 2.289540 2.653342 2.422551 2.749536 2.717055 2.679810 2.639244 2.915698 2.874398 2.983674 2.837415 2.965261 2.961316 3.001569 2.939075 2.617847 2.963944 2.963060 2.929837 2.677038 2.701625 2.759700 2.635269 2.655334 2.674621 2.615096 2.853753 2.883846 2.694666 2.801102 3.095244 2.756758 2.826603 2.957772 3.012919 4.037263 5.176330 57.409182 57.414177 57.405981 57.406153 57.401254 57.403950 57.403562 57.384008 57.381112 57.388316 57.393509 57.382086 80.069607 105.841926 5.934510693600D+02 PT1285.600S Thu Mar 8 15:09:46 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.294518 -0.008421 -0.463167 -0.113119 -0.397611 -0.394376 -0.360024 0.432500 -0.624964 -0.392520 -0.446219 -0.231034 -0.231850 -0.248879 0.228041 0.209239 0.238101 0.215736 0.206310 0.207186 0.204360 0.208884 0.198671 0.209057 0.218802 0.245498 0.266153 0.235918 0.226712 0.226350 0.229182 0.00000 -9.90610 -9.90009 -9.89886 -9.89870 -9.89849 -9.89444 -9.89342 -9.88962 -9.88854 -0.94101 -0.79200 -0.76497 -0.72124 -0.68281 -0.66591 -0.65308 -0.60887 -0.58367 -0.54171 -0.53102 -0.51075 -0.49419 -0.45537 -0.44025 -0.42444 -0.41486 -0.39679 -0.39294 -0.38521 -0.37337 -0.36527 -0.36125 -0.35567 -0.34281 -0.33540 -0.32194 -0.31151 -0.30690 -0.29579 -0.28895 -0.28777 -0.27751 -0.26457 -0.21936 -0.21189 -0.20878 -0.17347 -0.03044 -0.02987 0.01186 0.07735 0.09287 0.09754 0.10088 0.10829 0.11297 0.11992 0.12423 0.13200 0.13480 0.14225 0.14638 0.15018 0.15990 0.16202 0.17224 0.17903 0.18435 0.19288 0.19643 0.20415 0.21102 0.22252 0.22353 0.23446 0.24275 0.25048 0.25708 0.26516 0.27559 0.28190 0.29039 0.29759 0.30089 0.30713 0.32126 0.33042 0.33927 0.34627 0.35162 0.35994 0.36222 0.37752 0.38122 0.39040 0.39344 0.40651 0.41062 0.41741 0.42647 0.43677 0.44530 0.44840 0.46596 0.47656 0.49090 0.50037 0.50291 0.53105 0.54626 0.57774 0.60873 0.61282 0.63297 0.63618 0.65570 0.66848 0.68193 0.71372 0.74100 0.76275 0.82756 0.83992 0.86509 0.88565 0.91527 0.91689 0.92342 0.93916 0.96714 0.98353 0.99491 1.00763 1.04046 1.05189 1.05784 1.07080 1.09966 1.11454 1.13190 1.13624 1.14124 1.15930 1.17238 1.18545 1.21043 1.25459 1.26108 1.31759 1.34577 1.37811 1.43821 1.50983 1.55042 1.80112 22.33370 22.50548 22.54161 22.56307 22.57464 22.60293 22.64154 22.66616 22.67878 22.68690 22.69513 22.78783 31.50337 41.55819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77033 -14.03268 -9.93932 -9.91908 -9.90914 -9.90610 -9.90009 -9.89886 -9.89870 -9.89849 -9.89444 -9.89342 -9.88962 -9.88854 -0.94101 -0.79200 -0.76497 -0.72124 -0.68281 -0.66591 -0.65308 -0.60887 -0.58367 -0.54171 -0.53102 -0.51075 -0.49419 -0.45537 -0.44025 -0.42444 -0.41486 -0.39679 -0.39294 -0.38521 -0.37337 -0.36527 -0.36125 -0.35567 -0.34281 -0.33540 -0.32194 -0.31151 -0.30690 -0.29579 -0.28895 -0.28777 -0.27751 -0.26457 -0.21936 -0.21189 -0.20878 -0.17347 -0.03044 -0.02987 0.01186 0.07735 0.09287 0.09754 0.10088 0.10829 0.11297 0.11992 0.12423 0.13200 0.13480 0.14225 0.14638 0.15018 0.15990 0.16202 0.17224 0.17903 0.18435 0.19288 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13259 0.85910 0.95927 0.96227 1.03906 1.17547 1.12132 0.30456 0.36118 0.38475 1.15993 0.83020 0.88586 0.79798 0.81304 0.91691 1.10755 0.08865 0.05855 0.36508 1.17433 0.81415 0.72746 0.62414 0.87582 0.86452 0.91054 0.12089 0.13911 0.20212 1.17445 0.81389 0.74151 0.63968 0.85633 0.79078 0.90123 0.00519 0.04338 0.14440 1.17431 0.81424 0.72441 0.62698 0.84638 0.91006 0.89266 0.06144 0.15987 0.17645 1.17430 0.81421 0.72495 0.62952 0.89867 0.85339 0.90442 0.15430 0.07691 0.15493 1.17438 0.81416 0.73905 0.60653 0.82293 0.87161 0.92417 0.10626 0.06988 0.21547 1.17441 0.81389 0.75659 0.42477 0.90011 0.79188 0.88981 -0.16609 0.12874 -0.15276 1.17429 0.81427 0.73981 0.68134 0.95495 0.78480 0.94049 0.22752 0.08432 0.21347 1.17438 0.81402 0.75139 0.55593 0.92701 0.78971 0.89594 0.08046 0.21814 0.18863 1.17438 0.81405 0.75038 0.55455 0.91815 0.79578 0.89991 0.07945 0.24956 0.19751 1.17442 0.81414 0.75500 0.52186 0.91683 0.78628 0.89927 -0.00926 0.23113 0.13461 1.17442 0.81415 0.75535 0.51672 0.92050 0.78497 0.89735 0.04789 0.21164 0.10413 1.17442 0.81418 0.75463 0.53177 0.93488 0.78630 0.88175 0.14000 0.20214 0.02457 0.51382 0.26070 0.51371 0.27951 0.51242 0.25934 0.51312 0.27394 0.51463 0.28554 0.51159 0.28508 0.51364 0.28772 0.51286 0.27840 0.51003 0.29728 0.50914 0.28451 0.50986 0.27367 0.51114 0.24014 0.51395 0.22712 0.51648 0.25451 0.51644 0.26164 0.51650 0.26093 0.51623 0.25841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.299569 -0.023752 -0.453072 -0.110829 -0.386813 -0.385609 -0.344440 0.438673 -0.615248 -0.395618 -0.433723 -0.224271 -0.227114 -0.244639 0.225487 0.206779 0.228239 0.212939 0.199835 0.203336 0.198645 0.208740 0.192690 0.206348 0.216464 0.248723 0.258925 0.229016 0.221929 0.222574 0.225357 0.00000 5.89899966e-01 1.64594771e-01 -7.05775708e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4994 0.4184 -0.1794 1.5670 -73.6829 -82.8971 -82.5301 -0.9909 0.4262 -3.0404 6.0205 -3.1937 -2.8268 -0.9909 0.4262 -3.0404 -22.7523 -9.6995 0.1965 10.7845 -10.7682 -1.2843 -16.9447 1.4817 -1.9477 9.5864 -3051.8600 -850.1005 -369.8049 11.9213 -8.1394 4.1783 17.8939 0.9374 -12.0946 -702.9326 -602.3198 -206.3486 -21.6988 -7.8556 7.8150 0 -596.5856293 2.025E-9 1.367E-4 4.476073,-2.3744428,-2.1016303,-0.736709,0.3168526,-2.260476 C01 [X(C12H17N1O1)] 0.5899 0.1645948 -0.0705776 @ 0.000672166 -0.000265799 -0.000350000 -0.000685502 0.000075086 0.000533259 -0.000091306 0.000074346 0.000006634 -0.000181603 0.000112198 -0.000115483 0.000029441 0.000095138 0.000155295 0.000175508 0.000034722 -0.000013960 0.000144501 0.000052310 -0.000112695 0.000172482 -0.000000475 -0.000031686 -0.000078678 0.000079172 -0.000195761 0.000022679 0.000013941 0.000010804 0.000012801 -0.000029388 0.000001127 0.000006371 -0.000038928 0.000029227 -0.000013201 0.000011693 -0.000055342 -0.000033552 -0.000000593 0.000018171 -0.000009119 -0.000086469 -0.000006393 0.000004830 -0.000028935 -0.000013932 -0.000043459 -0.000018115 -0.000028082 0.000024801 -0.000015001 -0.000024291 -0.000007823 -0.000026284 -0.000019833 0.000018346 -0.000054233 -0.000000880 -0.000066658 0.000029559 0.000000588 -0.000065737 0.000018918 0.000026879 -0.000054351 -0.000035752 0.000052157 0.000032976 -0.000018937 0.000126939 0.000006320 0.000055586 0.000007012 0.000017773 0.000011359 0.000020019 0.000022648 -0.000029368 0.000031831 0.000026763 0.000019664 -0.000052492 -0.000014376 -0.000022246 0.000032455 -0.000010087 0.000006760 -0.000032678 -0.000034952 -0.000019932 0.000001112 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,5,6,10,11,3,7,8,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4;s2;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000261475 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,14,12,13,5,6,10,11,3,7,8,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4;s2;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32598.inp" -scrdir="/scratch/" chk=000261475-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 000261475 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000748 0.000144 0.109084 0.031142 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.467370e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.0297922762 174 404 174 52 52 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,5,6,10,11,3,7,8,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4;s2;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525365 0.000000 2.500234 3.328221 0.000000 1.484959 2.431928 1.559860 0.000000 2.824484 3.195384 1.550543 2.612117 0.000000 2.967253 2.528184 2.631461 3.054347 1.551530 0.000000 2.423137 1.492726 3.417736 3.194884 2.598031 1.542953 0.000000 2.448291 3.646118 2.553636 1.522178 3.901812 4.562329 4.621313 0.000000 2.366420 1.483432 4.660278 3.590992 4.519766 3.852350 2.470232 4.462938 0.000000 2.837717 4.260526 3.406901 2.559659 4.568979 5.378551 5.223809 1.417915 4.750015 0.000000 3.718280 4.668488 3.370241 2.545264 4.855232 5.451362 5.680944 1.417016 5.516884 2.442611 0.000000 4.224873 5.599523 4.628050 3.856315 5.890094 6.760853 6.626821 2.456135 5.965267 1.412551 2.819611 0.000000 4.863901 5.919775 4.601768 3.849664 6.115506 6.820577 6.995691 2.459586 6.597017 2.825387 1.413690 2.443950 0.000000 5.071531 6.315955 5.123855 4.366098 6.558930 7.388643 7.405235 2.844715 6.794349 2.452898 2.449482 1.415005 1.413693 0.000000 2.995803 4.130079 1.106998 2.192481 2.172257 3.542978 4.239378 2.610890 5.313984 3.091008 3.461900 4.169675 4.451352 4.748852 0.000000 3.398934 4.006008 1.108606 2.171466 2.195916 3.044855 4.087200 2.971621 5.415615 4.059296 3.327431 5.123187 4.565080 5.336365 1.774606 0.000000 2.082827 2.330305 2.192085 1.106778 3.057386 3.027136 3.189837 2.166123 3.556739 3.409907 2.697035 4.587360 4.088736 4.863907 3.068178 2.370941 0.000000 2.769525 3.330307 2.176764 3.007844 1.106808 2.168897 2.681194 4.143964 4.408061 4.473326 5.300962 5.797010 6.458011 6.671927 2.388455 3.077663 3.686311 0.000000 3.918374 4.251438 2.162544 3.527036 1.108266 2.182628 3.497194 4.699818 5.592166 5.387193 5.497944 6.624612 6.714735 7.209609 2.556015 2.405082 3.904378 1.774957 0.000000 3.321948 2.733890 2.775858 3.046975 2.202847 1.108125 2.176603 4.524929 4.136131 5.573362 5.159967 6.896593 6.568764 7.327775 3.837773 2.823977 2.649308 3.083019 2.678082 0.000000 3.986369 3.443642 3.525839 4.142935 2.175867 1.108258 2.146913 5.636922 4.610666 6.405971 6.515062 7.789645 7.880877 8.444487 4.332906 3.844717 4.112032 2.626454 2.356986 1.777743 0.000000 3.371021 2.085321 4.402699 4.115694 3.539353 2.181174 1.108853 5.536927 2.682570 6.198978 6.498107 7.582802 7.832367 8.310937 5.292436 4.935243 3.884449 3.696778 4.302667 2.531692 2.419520 0.000000 2.662326 2.162755 3.791489 3.700358 2.802859 2.185843 1.116065 5.004085 2.709876 5.331772 6.220172 6.726467 7.453045 7.674571 4.383651 4.636667 3.975301 2.431219 3.661159 3.099556 2.522586 1.799803 0.000000 2.635621 2.175072 4.969248 4.070113 4.671526 4.178613 2.735121 4.876745 1.112512 4.885937 6.086308 6.089679 7.093518 7.099557 5.459021 5.868003 4.293614 4.293474 5.727301 4.710745 4.823178 3.049547 2.498008 0.000000 3.346327 2.106538 5.433461 4.433234 5.140721 4.175625 2.749193 5.400222 1.105101 5.803647 6.341698 7.005184 7.461859 7.758043 6.196394 6.084953 4.188002 5.118068 6.149019 4.349391 4.774767 2.490654 3.105352 1.806224 0.000000 2.568123 2.110769 4.951665 3.629740 5.132585 4.634181 3.410024 4.154130 1.100806 4.359935 5.092451 5.417320 6.028083 6.172962 5.532258 5.660979 3.571138 5.063699 6.230197 4.780981 5.506054 3.687161 3.701168 1.801558 1.795875 0.000000 2.497513 3.973358 3.493819 2.757697 4.332984 5.133807 4.806138 2.172328 4.310750 1.094826 3.431759 2.182529 3.920069 3.447153 3.150433 4.370445 3.725388 3.989508 5.208735 5.532176 6.092657 5.805941 4.705080 4.216974 5.409336 4.052773 0.000000 4.071036 4.730150 3.436107 2.744900 4.860798 5.277724 5.663393 2.179693 5.718848 3.438197 1.097444 3.916996 2.177050 3.441461 3.776243 3.087594 2.494486 5.508561 5.414842 4.777546 6.303196 6.371961 6.362655 6.427402 6.405615 5.371755 4.338641 0.000000 4.865224 6.269681 5.442856 4.733818 6.580487 7.496060 7.258284 3.446857 6.465463 2.176036 3.915787 1.096200 3.437920 2.179317 4.877850 6.037426 5.537535 6.326841 7.314109 7.743888 8.487135 8.225823 7.213574 6.427741 7.531069 5.906731 2.512622 5.013149 0.000000 5.828670 6.770078 5.401065 4.721972 6.934286 7.589014 7.847076 3.449700 7.475189 3.921414 2.177946 3.439138 1.096050 2.179845 5.300581 5.178191 4.790232 7.375920 7.456693 7.216465 8.632930 8.628806 8.385411 8.050662 8.271757 6.876721 5.016047 2.503130 4.346240 0.000000 6.134716 7.379121 6.178844 5.461939 7.619001 8.480820 8.488290 3.940626 7.783534 3.446214 3.443647 2.183085 2.181452 1.095912 5.739001 6.353772 5.939952 7.705038 8.235167 8.415210 9.532071 9.390667 8.732500 8.060225 8.743436 7.102517 4.353987 4.347252 2.513285 2.514025 0.000000 C12H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,5,6,10,11,3,7,8,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4;s2;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3532522 0.3917895 0.3453249 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= 7021 NPrTT= 35325 LenC2= 6566 LenP2D= 22096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.348648498369 -596.428088320700 -0.079439822331 -596.571423167200 -0.143334846500 -596.570030077083 0.001393090117 -596.585021809626 -0.014991732543 -596.585564744816 -0.000542935190 -596.585581340037 -0.000016595220 -596.585588833770 -0.000007493733 -596.585653599854 -0.000064766085 -596.585653893608 -0.000000293754 -596.585654019081 -0.000000125473 -596.585654194667 -0.000000175586 -596.585654211601 -0.000000016934 -596.585654211952 -0.000000000351 -596.585654212077 -0.000000000124 -596.585654212078 -0.000000000001 -596.585654212 16 5.934509368350e+02 -3.172506439359e+03 1.090440056035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596602. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.47D+02 7.37D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 5.07D+01 1.86D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 1.85D-01 5.32D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 2.77D-05 6.41D-04. 46 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 9.04D-09 9.72D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 6.86D-13 8.58D-08. 1 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.87D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.80D-15 Solved reduced A of dimension 422 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.235 1.003 114.411 -0.411 12.793 114.926 287.251 2.161 178.988 1.254 43.069 228.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1627.800S Thu Mar 8 15:16:42 2018 -18.77034 -14.03268 -9.93932 -9.91909 -9.90914 -9.90610 -9.90008 -9.89886 -9.89870 -9.89848 -9.89444 -9.89342 -9.88963 -9.88854 -0.94101 -0.79200 -0.76497 -0.72124 -0.68281 -0.66591 -0.65308 -0.60887 -0.58367 -0.54171 -0.53102 -0.51075 -0.49419 -0.45537 -0.44025 -0.42445 -0.41486 -0.39679 -0.39294 -0.38521 -0.37337 -0.36527 -0.36124 -0.35567 -0.34281 -0.33540 -0.32194 -0.31151 -0.30689 -0.29579 -0.28895 -0.28777 -0.27751 -0.26457 -0.21936 -0.21190 -0.20878 -0.17347 -0.03044 -0.02986 0.01186 0.07734 0.09287 0.09754 0.10088 0.10829 0.11297 0.11992 0.12423 0.13200 0.13481 0.14225 0.14638 0.15018 0.15990 0.16202 0.17224 0.17903 0.18435 0.19288 0.19644 0.20415 0.21102 0.22252 0.22353 0.23447 0.24275 0.25049 0.25708 0.26516 0.27560 0.28190 0.29039 0.29760 0.30089 0.30713 0.32126 0.33042 0.33927 0.34628 0.35162 0.35995 0.36222 0.37752 0.38121 0.39040 0.39344 0.40654 0.41062 0.41741 0.42646 0.43676 0.44529 0.44840 0.46596 0.47653 0.49091 0.50038 0.50290 0.53104 0.54624 0.57774 0.60873 0.61282 0.63295 0.63618 0.65569 0.66846 0.68192 0.71372 0.74100 0.76275 0.82755 0.83993 0.86509 0.88565 0.91527 0.91689 0.92342 0.93917 0.96713 0.98352 0.99491 1.00763 1.04046 1.05189 1.05783 1.07081 1.09966 1.11454 1.13190 1.13624 1.14124 1.15931 1.17238 1.18546 1.21044 1.25459 1.26108 1.31760 1.34578 1.37811 1.43822 1.50983 1.55042 1.80112 22.33370 22.50548 22.54161 22.56307 22.57464 22.60292 22.64154 22.66616 22.67878 22.68690 22.69513 22.78783 31.50337 41.55818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.299508 -0.023744 -0.452988 -0.111070 -0.386808 -0.385565 -0.344522 0.438572 -0.615210 -0.395503 -0.433672 -0.224284 -0.227103 -0.244637 0.225476 0.206786 0.228321 0.212942 0.199831 0.203348 0.198638 0.208755 0.192706 0.206342 0.216459 0.248716 0.258879 0.228990 0.221930 0.222571 0.225352 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.299508 -0.023744 -0.020727 0.117251 0.025966 0.016421 0.056939 0.438572 0.056308 -0.136624 -0.204682 -0.002354 -0.004532 -0.019285 0.00000 -5.85545124e-01 -1.81622849e-01 -6.45338206e-02 1.81235398e+02 1.00310469e+00 1.14411172e+02 -4.10699984e-01 1.27934267e+01 1.14925800e+02 -22.2421 -6.3742 0.0007 0.0008 0.0009 7.5393 17.0176 48.1005 78.9477 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.3757 48.0734 78.9064 135.3561 158.7616 194.7594 220.9439 244.7352 287.4404 311.7855 324.8927 353.3765 399.6650 400.3636 458.0764 503.1305 516.1390 549.8363 611.3744 618.7448 703.3381 721.2041 747.7133 763.5243 798.9796 850.2271 852.5615 866.8170 907.6816 915.9655 951.5996 960.8857 974.2599 982.7772 989.7349 992.9638 1027.0649 1047.1228 1055.3017 1079.1174 1095.3662 1108.1288 1134.6915 1170.6414 1173.8427 1185.1845 1188.8713 1208.5872 1217.2122 1243.0090 1270.0906 1294.7682 1303.9748 1324.6611 1339.7445 1342.9722 1352.9570 1361.9810 1384.0064 1412.4188 1437.4212 1439.1112 1450.8688 1458.1490 1463.4373 1469.1614 1478.5386 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