Gaussian 09 GINC-KIMIK2020 CBGUSER 000278365 EM64L-G09RevD.01 25-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 226.16599999999988 0 1 AuxInfo=1/0/N:9,18,6,17,15,12,13,4,10,11,16,7,5,8,14,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OO1N1CC3CC3C3CC3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s7;s7;s10;s11;s1s2s8;s12s13;s3s8;s1;s17;s4;s4;s6;s6;s9;s9;s9;s10;s11;s12;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30098.inp" -scrdir="/scratch/" chk=000278365.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 000278365 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 16 16 14 12 12 12 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 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 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 0 2 0 0 0 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 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 R33 R34 R35 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 17 17 17 18 18 18 14 17 14 16 5 6 19 20 7 8 9 21 22 10 11 14 16 23 24 25 12 26 13 27 15 28 15 29 30 18 31 32 33 34 35 1.3698 1.4668 1.2115 1.1566 1.4985 1.5392 1.1108 1.1173 1.4855 1.358 1.525 1.1088 1.1086 1.403 1.4029 1.4884 1.4289 1.0962 1.0966 1.0973 1.3974 1.0899 1.3973 1.0893 1.3987 1.0897 1.3989 1.0895 1.0894 1.5131 1.1041 1.1061 1.0964 1.0989 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 6 6 19 4 4 7 4 4 4 9 9 21 5 5 10 5 5 14 6 6 6 23 23 24 7 7 12 7 7 13 10 10 15 11 11 15 1 1 2 12 12 13 1 1 1 18 18 31 17 17 17 33 33 34 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 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 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 17 6 19 20 19 20 20 7 8 8 9 21 22 21 22 22 10 11 11 14 16 16 23 24 25 24 25 25 12 26 26 13 27 27 15 28 28 15 29 29 2 8 8 13 30 30 18 31 32 31 32 32 33 34 35 34 35 35 117.9172 110.5608 110.2904 111.5923 109.7494 109.6775 104.8178 115.3527 123.8933 120.746 111.2213 109.8351 109.6521 109.9539 109.78 106.2758 120.0276 119.8131 120.1567 122.7947 121.7096 115.4904 111.8919 111.0821 111.6838 107.3307 107.3545 107.249 119.749 120.1378 120.1117 119.7322 120.2362 120.0278 120.1594 119.8039 120.035 120.1764 119.8284 119.995 122.2694 109.5833 128.144 120.0248 119.9847 119.9898 109.6632 108.6002 100.3252 112.9233 113.3809 111.1264 111.5156 111.4642 111.3772 107.6605 107.498 107.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 3 3 16 16 8 8 10 10 -1 -2 180.0622 estimate D2E/DX2|estimate D2E/DX2 180.302 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 17 17 14 14 14 6 6 19 19 20 20 5 5 5 19 19 19 20 20 20 4 4 8 8 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 11 11 5 5 10 10 5 5 16 16 7 7 26 26 7 7 27 27 10 10 28 28 11 11 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 2 8 18 31 32 7 8 7 8 7 8 9 21 22 9 21 22 9 21 22 10 11 10 11 14 16 14 16 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 1 2 1 2 15 28 15 28 15 29 15 29 13 30 13 30 12 30 12 30 33 34 35 33 34 35 33 34 35 -3.9936 176.6277 -77.6812 46.1445 162.751 78.9363 -100.0421 -42.6279 138.3937 -158.7043 22.3172 -179.9934 -58.039 58.3958 -58.1104 63.844 -179.7211 56.5333 178.4877 -65.0775 -109.6264 69.7843 69.387 -111.2024 -1.2014 179.674 179.8728 0.7482 60.7687 -179.299 -59.6106 -61.1167 58.8156 178.504 -177.6952 -57.7629 61.9255 179.1188 -1.3164 -0.2898 179.275 -179.4413 1.2695 -0.0314 -179.3206 150.7463 -28.5857 -30.0787 150.5893 0.329 179.8503 -179.236 0.2854 0.3148 -179.5169 179.6055 -0.2262 -0.0471 179.6549 -179.5674 0.1347 -0.2767 -179.9787 179.5547 -0.1473 -170.006 -49.6477 69.9022 68.7376 -170.9041 -51.3542 -58.7923 61.5661 -178.884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9110 LenP2D= 29487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.20D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00384 0.00463 0.00545 0.00727 0.00853 0.00928 0.01585 0.01772 0.02059 0.02078 0.02085 0.02096 0.02105 0.02109 0.02111 0.02116 0.02150 0.02858 0.03390 0.03666 0.04452 0.04861 0.05103 0.05371 0.05519 0.05575 0.05654 0.05675 0.05718 0.05853 0.08048 0.08106 0.08279 0.08936 0.11635 0.11984 0.12721 0.13768 0.15564 0.15914 0.15943 0.15998 0.16000 0.16000 0.16001 0.16012 0.16014 0.16032 0.16055 0.20397 0.21708 0.21960 0.22003 0.22011 0.22823 0.23976 0.24764 0.24835 0.25018 0.25781 0.26595 0.28580 0.29873 0.30913 0.31667 0.32166 0.32426 0.32724 0.32764 0.32966 0.33040 0.33247 0.33525 0.33706 0.33833 0.33993 0.34024 0.34086 0.34119 0.34438 0.34856 0.34866 0.34888 0.34928 0.35400 0.36594 0.41010 0.41653 0.41834 0.45295 0.45522 0.45878 0.46728 0.47584 0.50651 0.64424 0.90818 1.19384 RFO step: Lambda=-6.13899953D-07. 1 2 3 0.00170672 0.00000187 0.00000000 0.00000090 0.00000009 0.00000009 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 R33 R34 R35 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 A59 A60 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 2.63390 2.82591 2.37863 2.26113 2.86601 2.95240 2.08982 2.08067 2.82165 2.63533 2.91412 2.09260 2.08842 2.68996 2.69122 2.83152 2.72659 2.09085 2.08850 2.08895 2.66402 2.06826 2.66483 2.07027 2.67206 2.06950 2.67273 2.06990 2.07014 2.89351 2.08684 2.08125 2.08976 2.08506 2.08406 2.03885 1.94176 1.90777 1.94828 1.87879 1.88169 1.90386 2.02737 2.14342 2.11176 1.94323 1.90985 1.89399 1.92204 1.91561 1.87772 2.11579 2.10064 2.06632 2.15131 2.11826 2.01278 1.94313 1.93525 1.93400 1.88145 1.88532 1.88239 2.10731 2.08950 2.08612 2.10811 2.09258 2.08178 2.09957 2.08656 2.09705 2.09791 2.08907 2.09620 2.14424 1.92094 2.21791 2.08686 2.09826 2.09807 1.93090 1.89539 1.80244 1.94577 1.95666 1.92685 1.91268 1.93364 1.93593 1.88933 1.88812 1.90297 3.15827 3.14669 -0.01892 3.13722 -1.50365 0.63712 2.68282 1.50918 -1.59422 -0.56332 2.61646 -2.67113 0.50866 -3.10231 -0.97354 1.07074 -1.01251 1.11626 -3.12264 1.03919 -3.11523 -1.07095 -2.28432 0.82534 0.81983 -2.35370 0.02385 -3.07178 -3.07776 0.10980 1.04969 -3.13883 -1.04902 -1.07200 1.02266 3.11247 -3.13608 -1.04141 1.04840 3.11071 -0.00648 0.00043 -3.11676 -3.13072 0.05186 -0.02016 -3.12077 -3.01150 0.14541 0.08668 -3.03960 0.01488 -3.12992 3.13212 -0.01268 0.02466 -3.11613 3.12552 -0.01527 -0.01058 3.13138 3.13424 -0.00698 -0.00906 3.13217 3.13173 -0.01023 -3.04558 -0.96193 1.15403 1.12648 -3.07306 -0.95710 -1.04383 1.03982 -3.12740 -0.00015 -0.00002 0.00005 -0.00012 0.00000 0.00002 -0.00009 0.00004 0.00009 -0.00019 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00004 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00027 -0.00017 -0.00010 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00012 0.00014 -0.00002 -0.00016 0.00004 0.00013 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00004 -0.00009 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00003 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00005 -0.00001 -0.00002 -0.00008 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00012 0.00001 0.00005 0.00016 0.00003 -0.00004 0.00003 -0.00001 -0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00010 0.00002 0.00004 0.00004 0.00005 0.00001 0.00005 0.00002 0.00004 0.00004 0.00002 0.00003 0.00002 0.00001 0.00004 0.00002 -0.00003 0.00002 0.00004 0.00003 -0.00019 0.00022 -0.00026 -0.00003 -0.00013 0.00017 0.00002 0.00022 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2.95246 2.08963 2.08075 2.82200 2.63512 2.91415 2.09259 2.08842 2.68988 2.69128 2.83143 2.72648 2.09085 2.08846 2.08893 2.66403 2.06824 2.66481 2.07019 2.67199 2.06949 2.67271 2.06989 2.07014 2.89346 2.08684 2.08124 2.08974 2.08506 2.08403 2.03884 1.94148 1.90814 1.94836 1.87885 1.88154 1.90377 2.02767 2.14330 2.11148 1.94323 1.91000 1.89380 1.92203 1.91568 1.87771 2.11558 2.10086 2.06635 2.15101 2.11846 2.01294 1.94306 1.93534 1.93400 1.88146 1.88529 1.88240 2.10731 2.08953 2.08609 2.10807 2.09268 2.08171 2.09954 2.08663 2.09701 2.09790 2.08914 2.09615 2.14430 1.92107 2.21771 2.08691 2.09823 2.09805 1.93099 1.89527 1.80215 1.94584 1.95673 1.92700 1.91268 1.93359 1.93598 1.88923 1.88819 1.90301 3.15857 3.14597 -0.01893 3.13743 -1.50327 0.63757 2.68324 1.50713 -1.59385 -0.56552 2.61669 -2.67352 0.50869 -3.10249 -0.97364 1.07060 -1.01235 1.11650 -3.12245 1.03919 -3.11514 -1.07090 -2.28273 0.82802 0.81905 -2.35339 0.02294 -3.07441 -3.07614 0.10969 1.04913 -3.13938 -1.04949 -1.07273 1.02194 3.11183 -3.13683 -1.04215 1.04773 3.11128 -0.00590 -0.00006 -3.11724 -3.13137 0.05156 -0.01977 -3.12002 -3.01093 0.14622 0.08887 -3.03717 0.01509 -3.12976 3.13232 -0.01253 0.02464 -3.11606 3.12516 -0.01555 -0.01040 3.13129 3.13447 -0.00703 -0.00934 3.13216 3.13137 -0.01032 -3.04472 -0.96123 1.15478 1.12737 -3.07233 -0.95632 -1.04323 1.04026 -3.12692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000046 0.005500 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.213467e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 17 17 17 18 18 18 14 17 14 16 5 6 19 20 7 8 9 21 22 10 11 14 16 23 24 25 12 26 13 27 15 28 15 29 30 18 31 32 33 34 35 1.3938 1.4954 1.2587 1.1965 1.5166 1.5623 1.1059 1.101 1.4932 1.3946 1.5421 1.1074 1.1051 1.4235 1.4241 1.4984 1.4428 1.1064 1.1052 1.1054 1.4097 1.0945 1.4102 1.0955 1.414 1.0951 1.4143 1.0953 1.0955 1.5312 1.1043 1.1014 1.1059 1.1034 1.1028 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-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 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 14 5 5 5 6 6 19 4 4 7 4 4 4 9 9 21 5 5 10 5 5 14 6 6 6 23 23 24 7 7 12 7 7 13 10 10 15 11 11 15 1 1 2 12 12 13 1 1 1 18 18 31 17 17 17 33 33 34 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 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 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 17 6 19 20 19 20 20 7 8 8 9 21 22 21 22 22 10 11 11 14 16 16 23 24 25 24 25 25 12 26 26 13 27 27 15 28 28 15 29 29 2 8 8 13 30 30 18 31 32 31 32 32 33 34 35 34 35 35 116.8173 111.2549 109.3069 111.6281 107.6466 107.813 109.0832 116.1597 122.8088 120.9947 111.3391 109.4264 108.5178 110.1249 109.7564 107.5856 121.226 120.3581 118.3914 123.2612 121.3672 115.3238 111.3334 110.8815 110.8103 107.7994 108.0206 107.853 120.74 119.7197 119.5256 120.7857 119.8959 119.2773 120.2964 119.5512 120.1521 120.2014 119.6951 120.1034 122.8557 110.0615 127.0768 119.568 120.2214 120.2106 110.6325 108.5976 103.2724 111.4846 112.1086 110.4006 109.5884 110.7896 110.9207 108.2504 108.1811 109.0323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 A59 3 16 8 10 -1 180.9556 -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 17 17 14 14 14 6 6 19 19 20 20 5 5 5 19 19 19 20 20 20 4 4 8 8 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 11 11 5 5 10 10 5 5 16 16 7 7 26 26 7 7 27 27 10 10 28 28 11 11 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 14 14 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 8 18 31 32 7 8 7 8 7 8 9 21 22 9 21 22 9 21 22 10 11 10 11 14 16 14 16 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 1 2 1 2 15 28 15 28 15 29 15 29 13 30 13 30 12 30 12 30 33 34 35 33 34 35 33 34 -1.0838 179.7495 -86.1529 36.5041 153.7141 86.4697 -91.3421 -32.2761 149.9121 -153.0443 29.1439 -177.7494 -55.7797 61.3488 -58.0126 63.9572 -178.9144 59.5409 -178.4893 -61.3609 -130.882 47.2885 46.9725 -134.8569 1.3663 -176.0002 -176.3425 6.291 60.1429 -179.8416 -60.1044 -61.4213 58.5942 178.3314 -179.6839 -59.6684 60.0688 178.2305 -0.3713 0.0249 -178.5769 -179.377 2.9711 -1.1553 -178.8072 -172.546 8.3314 4.9664 -174.1562 0.8526 -179.3311 179.4571 -0.7266 1.4127 -178.5412 179.0789 -0.875 -0.606 179.415 179.5788 -0.4002 -0.519 179.4599 179.4348 -0.5863 -174.4989 -55.1148 66.1212 64.5423 -176.0736 -54.8376 -59.8068 59.5772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:9,18,6,17,15,12,13,4,10,11,16,7,5,8,14,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OO1N1CC3CC3C3CC3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s7;s7;s10;s11;s1s2s8;s12s13;s3s8;s1;s17;s4;s4;s6;s6;s9;s9;s9;s10;s11;s12;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261924 0.000000 3.357987 4.630744 0.000000 4.243902 2.952857 4.947266 0.000000 3.569093 3.022351 3.495325 1.498521 0.000000 4.801691 3.822399 5.707390 1.539174 2.496939 0.000000 4.761765 4.486797 3.596183 2.521664 1.485539 3.208284 0.000000 2.336327 2.431114 2.585450 2.521791 1.358018 3.425469 2.472600 0.000000 5.893403 4.531456 7.166932 2.528645 3.850967 1.525023 4.562765 4.758780 0.000000 5.189715 5.388541 3.660940 3.524080 2.502234 3.685972 1.402998 3.185080 5.109874 0.000000 5.817986 5.254950 4.386253 3.186693 2.499434 4.096833 1.402887 3.485708 5.205283 2.431884 0.000000 6.507340 6.735702 4.492906 4.712526 3.782935 4.826975 2.422106 4.492274 6.130669 1.397355 2.801138 0.000000 7.014876 6.629085 5.094755 4.468593 3.780951 5.149406 2.421789 4.707745 6.214028 2.800712 1.397338 2.423071 0.000000 1.369849 1.211498 3.494916 2.999929 2.499785 3.807728 3.864926 1.488357 4.860556 4.584540 4.805150 5.934000 6.104093 0.000000 7.313214 7.268627 5.143932 5.098227 4.281753 5.456214 2.796273 5.117908 6.621645 2.423412 2.423725 1.398717 1.398856 6.583160 0.000000 2.648474 3.583842 1.156562 3.836711 2.434303 4.646659 2.869220 1.428896 6.071054 3.207531 3.798238 4.304424 4.755980 2.467276 4.969240 0.000000 1.466814 2.718232 4.670234 5.281507 4.871072 5.763056 6.159770 3.715556 6.616090 6.626349 7.172785 7.959694 8.416581 2.430953 8.764838 4.070487 0.000000 2.436080 3.168286 5.041055 5.985523 5.541575 6.753507 6.801178 4.347828 7.562229 7.445588 7.604000 8.726945 8.859500 3.099939 9.364351 4.565941 1.513058 0.000000 5.221898 3.762636 5.572058 1.110795 2.152648 2.181368 2.679360 3.329792 2.761782 3.829445 2.838676 4.790781 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3.876624 4.036514 4.859400 4.580713 6.392267 6.695798 0.000000 4.039201 2.230883 5.326659 1.101041 2.177937 2.169254 3.456790 2.738231 2.772830 4.647730 3.934704 5.870656 5.328527 2.698319 6.160715 4.145711 4.826779 5.076881 1.797627 0.000000 5.653955 4.189640 5.865180 2.194987 2.753332 1.107354 3.060332 3.765946 2.186174 3.585625 3.692913 4.525919 4.626356 4.366469 4.984831 4.841982 6.658398 7.453456 2.523699 3.085365 0.000000 4.447566 2.732387 5.571313 2.181511 2.782564 1.105143 3.794932 3.205111 2.179797 4.363177 4.726310 5.595920 5.893261 3.191087 6.266385 4.457313 5.195084 6.050736 3.077850 2.491423 1.785233 0.000000 6.911326 4.872407 7.760511 2.828838 4.221090 2.200827 4.748493 5.303609 1.106429 5.726907 4.776959 6.564048 5.770469 5.520742 6.592293 6.625636 7.635756 8.035459 2.568698 3.148605 2.554695 3.108325 0.000000 6.827463 4.753360 7.965359 3.530153 4.727063 2.194180 5.413795 5.533666 1.105188 6.098912 5.838890 7.040507 6.832906 5.516839 7.379234 6.839949 7.390331 8.029140 3.776369 3.785091 2.529226 2.529321 1.786958 0.000000 5.955670 3.689358 7.530105 2.820134 4.235265 2.193456 5.246999 4.913166 1.105424 6.233440 5.614771 7.333822 6.828003 4.639182 7.602909 6.340109 6.391423 6.751497 3.123157 2.575980 3.108001 2.530937 1.789662 1.786755 0.000000 4.790379 5.015606 3.012343 4.009294 2.759508 4.196076 2.183775 2.905744 5.707273 1.094478 3.441027 2.169330 3.917531 4.198666 3.436765 2.646113 6.194937 7.206058 4.487484 4.829331 3.714314 4.152348 6.071817 6.144666 6.335959 0.000000 6.113504 5.347859 5.340409 2.854888 2.746386 4.005747 2.187156 3.934274 4.784185 3.443122 1.095540 3.916864 2.167901 5.044299 3.435844 4.565386 7.375042 7.599810 2.117543 3.538323 3.929878 4.831449 4.409550 5.713557 5.234774 4.354027 0.000000 7.139993 7.394390 4.652388 5.815686 4.709765 6.006630 3.450242 5.168369 7.350007 2.170147 3.916586 1.095134 3.438895 6.583419 2.180442 4.702412 8.589578 9.512130 5.889844 6.786686 5.228250 6.243339 7.424943 7.727590 8.160182 2.489262 5.011982 0.000000 8.082333 7.623230 6.401392 5.093356 4.702216 5.881810 3.452703 5.806060 6.667805 3.918417 2.172259 3.438702 1.095345 7.149736 2.180414 5.989609 9.471245 9.808706 4.370141 5.940843 5.391324 6.718687 6.151906 7.399198 7.345906 5.012835 2.488589 4.347611 0.000000 8.509629 8.451798 6.140511 6.240770 5.439103 6.691748 3.946184 6.286585 7.759336 3.441784 3.441560 2.181464 2.181668 7.766840 1.095472 6.057105 9.987509 10.627885 5.859953 7.230196 5.927546 7.290927 7.472490 8.274222 8.589473 4.340331 4.339152 2.515484 2.514971 0.000000 2.123452 2.443254 5.321101 5.273000 5.086715 5.519147 6.460221 4.020293 6.281665 6.921766 7.576313 8.315566 8.865476 2.585014 9.197639 4.598045 1.104307 2.191481 6.307512 4.658614 6.317270 4.694426 7.187355 6.741174 5.803154 6.358948 7.568893 8.827054 9.731814 10.265650 0.000000 2.050716 3.751437 4.724090 6.302113 5.708778 6.746439 6.883487 4.391514 7.735795 7.140002 8.045280 8.446686 9.218125 3.276851 9.403300 4.392217 1.101350 2.197012 7.300815 5.817098 7.397635 5.964271 8.582766 8.247475 7.372459 6.500251 8.157630 8.840675 10.115901 10.416313 1.811181 0.000000 3.441819 4.161043 6.445820 6.802942 6.627419 7.444788 7.971357 5.544037 8.063524 8.612906 8.862606 9.954381 10.164832 4.212442 10.665867 5.919311 2.168592 1.105852 7.657371 5.972477 8.335944 6.830298 8.809429 8.694656 7.397632 8.209293 8.657787 10.550233 10.897869 11.720291 2.557421 2.534407 0.000000 2.715248 4.021351 5.135026 6.212423 5.754570 7.138285 6.932528 4.620043 7.973807 7.564804 7.747741 8.818919 8.966896 3.622003 9.456839 4.740133 2.182026 1.103368 6.974578 5.509497 7.920309 6.675375 8.595040 8.742375 7.460844 7.262843 7.579765 9.431030 9.670585 10.470567 3.106617 2.549958 1.790130 0.000000 2.804366 2.890917 5.731630 5.232167 5.203229 6.043805 6.577060 4.327392 6.622064 7.414622 7.330959 8.749758 8.673685 3.063773 9.315715 4.981406 2.183281 1.102839 5.998139 4.338480 6.973180 5.611980 7.258021 7.379469 5.962645 7.183466 7.018546 9.469046 9.340817 10.383637 2.514780 3.110877 1.788919 1.796469 0.000000 0.5997306 0.2578551 0.1973481 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9069 LenP2D= 29260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.21D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.557845114959 -785.525576054029 0.032269060929 -785.758678192803 -0.233102138773 -785.819153949556 -0.060475756753 -785.914960897532 -0.095806947975 -785.918983605900 -0.004022708369 -785.919543204884 -0.000559598984 -785.919792013126 -0.000248808242 -785.919806360719 -0.000014347592 -785.919898254846 -0.000091894127 -785.919897543468 0.000000711378 -785.919898673506 -0.000001130038 -785.919898733289 -0.000000059783 -785.919898762710 -0.000000029421 -785.919898769598 -0.000000006888 -785.919898769656 -0.000000000058 -785.919898769709 -0.000000000053 -785.919898769742 -0.000000000033 -785.919898770 18 7.828337425024e+02 -4.337521581337e+03 1.515228191725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02446480e-01 -1.25197999e+00 1.29640227e-01 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 8 8 7 6 6 6 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 -0.008401559 0.013031794 -0.013578248 0.020338026 -0.045971236 0.046774758 -0.009582129 0.082418605 -0.029950383 0.013430827 -0.005283975 0.017434843 -0.013362836 -0.005300903 0.011758940 -0.004151265 -0.000692807 -0.006962053 0.010824917 -0.001931545 -0.002204662 0.009984658 0.006331089 -0.003219755 0.000906071 -0.006118453 -0.000921019 0.002245780 0.000800909 -0.006725801 -0.000153139 -0.002859103 0.007057957 -0.003781660 0.001287593 -0.009918309 -0.005505578 0.002119150 0.008653659 -0.016743418 0.030827106 -0.032590342 -0.010462639 0.003464918 -0.001952415 0.006930943 -0.073148715 0.024624993 0.003579465 -0.000257983 -0.011477992 0.003749941 0.003893140 0.010054597 -0.003151034 0.001136292 -0.004586837 -0.007004777 0.001692645 -0.006713150 0.000608310 -0.000073594 0.000270333 0.000307563 0.000486501 0.001000470 -0.004845999 -0.000118015 0.004455344 -0.000996736 -0.003852544 -0.004434610 0.005214027 0.000173273 0.002201552 0.002568729 -0.000810216 -0.002505733 0.002008604 -0.000725177 0.003913103 -0.001446208 0.000429404 -0.003607052 -0.002291526 0.001040404 0.003302829 -0.003986043 0.001339460 -0.000546819 0.002757373 0.000050346 0.000199361 0.006189208 -0.002912141 0.003888303 0.005711938 -0.001179423 -0.001602860 -0.000903478 0.003169898 -0.003245045 -0.000586357 -0.002456697 0.001152045 0.082418605 0.015008558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -785.936046200716 -785.936191929316 -0.000145728601 -785.936191064420 0.000000864896 -785.936292361900 -0.000101297479 -785.936286965180 0.000005396720 -785.936292949859 -0.000005984679 -785.936292993544 -0.000000043685 -785.936293088591 -0.000000095047 -785.936293094046 -0.000000005455 -785.936293094272 -0.000000000226 -785.936293094432 -0.000000000161 -785.936293094406 0.000000000026 -785.936293094 12 7.818756198627e+02 -4.305647304497e+03 1.499950611714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85925 0.95176 0.90406 0.99814 1.17847 1.23481 0.19534 0.36217 0.44821 1.13252 0.85916 0.97283 0.86530 1.27826 1.06017 1.04116 0.41687 0.25219 0.37957 1.16043 0.82962 0.95169 0.76782 0.82364 1.02211 0.85989 0.21589 0.17041 0.22057 1.17424 0.81410 0.72100 0.72051 0.96217 0.83841 0.88278 0.21065 0.05844 0.15576 1.17453 0.81368 0.76457 0.48192 0.91297 0.86999 0.73894 -0.10653 -0.06785 0.09460 1.17432 0.81426 0.72698 0.61767 0.93435 0.83248 0.87662 0.19780 0.04713 0.14934 1.17435 0.81387 0.75177 0.46460 0.88641 0.80416 0.91341 -0.10238 0.15879 -0.20288 1.17426 0.81392 0.74185 0.48524 0.90054 0.86453 0.86887 -0.02704 -0.00625 0.20315 1.17426 0.81437 0.72581 0.68580 0.92178 0.87424 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0.25735 0.50873 0.24499 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 32 33 34 35 O O N C C C 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 -0.264634 -0.258040 -0.022079 -0.538067 0.323187 -0.370948 0.337897 -0.019066 -0.689548 -0.371822 -0.397100 -0.226543 -0.236125 0.160503 -0.232535 -0.210510 -0.257496 -0.666354 0.208805 0.259149 0.212018 0.238071 0.207334 0.223768 0.225279 0.263544 0.235757 0.235984 0.231613 0.235299 0.232293 0.230779 0.218708 0.234603 0.246276 0.00000 -3.92876520e-01 -1.05121978e+00 5.30921673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9986 -2.6719 1.3495 3.1555 -82.2935 -120.6846 -102.0133 0.4120 -1.5182 3.6015 19.3703 -19.0208 -0.3495 0.4120 -1.5182 3.6015 17.5233 -33.4313 14.4017 -12.9327 49.7914 -2.6599 -18.7604 -0.6119 18.8539 11.2059 -4145.3635 -2104.4502 -560.6794 -16.0647 -43.2353 27.0025 283.6429 19.2500 208.7944 -1181.2506 -855.4295 -449.7683 47.7962 26.0370 -11.3610 0 -785.9362931 3.778E-9 4.165E-5 14.4013575,-14.1414807,-0.2598768,0.306289,-1.1287496,2.677611 C01 [X(C15H17N1O2)] -0.3928765 -1.0512198 0.5309217 @ -0.000096561 -0.000082712 0.000012491 -0.000044064 -0.000071553 0.000012351 0.000016784 -0.000120209 0.000032522 0.000008325 0.000008602 -0.000025211 0.000138192 0.000075953 0.000129099 -0.000013888 -0.000017436 -0.000019411 -0.000055397 -0.000051314 -0.000118132 -0.000080454 0.000005196 0.000063900 0.000003579 -0.000019926 -0.000023540 0.000035716 0.000019485 0.000037619 -0.000045414 0.000017415 0.000025364 -0.000007919 0.000008637 -0.000000863 0.000021581 0.000001246 0.000023052 0.000098858 0.000122272 -0.000054289 0.000004480 -0.000012746 -0.000015743 -0.000060925 0.000079506 -0.000067217 0.000036542 0.000000833 0.000024036 -0.000010009 -0.000028589 0.000001142 0.000081952 -0.000015224 -0.000044550 0.000041190 -0.000014939 -0.000000431 0.000002751 -0.000006604 -0.000005339 0.000005903 0.000022698 0.000004348 -0.000010066 0.000002270 0.000009615 -0.000002345 0.000004606 0.000005046 0.000007882 -0.000000902 0.000000176 0.000007648 0.000010723 -0.000003508 -0.000025891 0.000034581 -0.000005858 -0.000004563 0.000004958 0.000002168 -0.000003844 0.000001536 -0.000001703 -0.000003567 0.000004038 0.000001049 -0.000021610 -0.000008552 0.000006169 -0.000027496 0.000006811 0.000006676 0.000003180 0.000012675 -0.000005085 -0.000000800 0.000008693 -0.000004131 0.000000249 -0.000002029 -0.000001812 226.16599999999988 AuxInfo=1/0/N:9,18,6,17,15,12,13,4,10,11,16,7,5,8,14,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OO1N1CC3CC3C3CC3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s7;s7;s10;s11;s1s2s8;s12s13;s3s8;s1;s17;s4;s4;s6;s6;s9;s9;s9;s10;s11;s12;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000278365 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:9,18,6,17,15,12,13,4,10,11,16,7,5,8,14,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OO1N1CC3CC3C3CC3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s7;s7;s10;s11;s1s2s8;s12s13;s3s8;s1;s17;s4;s4;s6;s6;s9;s9;s9;s10;s11;s12;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30863.inp" -scrdir="/scratch/" chk=000278365-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 000278365 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 16 16 14 12 12 12 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 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 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 0 2 0 0 0 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 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| 0.000170 0.000059 0.070127 0.018758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.942882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.8847590192 214 500 214 65 65 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 35 35 35 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 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:9,18,6,17,15,12,13,4,10,11,16,7,5,8,14,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OO1N1CC3CC3C3CC3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s7;s7;s10;s11;s1s2s8;s12s13;s3s8;s1;s17;s4;s4;s6;s6;s9;s9;s9;s10;s11;s12;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330379 0.000000 3.277941 4.783427 0.000000 4.400725 2.873091 5.035916 0.000000 3.690047 3.030507 3.574986 1.516626 0.000000 5.047953 3.287576 5.824894 1.562341 2.541462 0.000000 4.874201 4.513812 3.685023 2.554687 1.493152 3.345245 0.000000 2.370783 2.470552 2.639289 2.556744 1.394556 3.410526 2.513737 0.000000 6.179759 4.080625 7.301240 2.563660 3.907030 1.542089 4.676975 4.785268 0.000000 5.275421 5.291658 3.419687 3.729919 2.541553 4.126053 1.423466 3.102086 5.557051 0.000000 6.000586 5.469334 4.768731 3.065479 2.531222 4.002014 1.424134 3.688164 5.025509 2.445865 0.000000 6.612798 6.687061 4.341597 4.893474 3.834915 5.239287 2.462733 4.469724 6.555723 1.409739 2.821510 0.000000 7.198641 6.829362 5.455691 4.414996 3.829140 5.154272 2.464245 4.891131 6.126321 2.823149 1.410166 2.444069 0.000000 1.393802 1.258717 3.542441 3.038345 2.545979 3.693861 3.914163 1.498378 4.816010 4.537440 5.000071 5.929499 6.288022 0.000000 7.469420 7.357722 5.281808 5.178756 4.343641 5.685311 2.850715 5.213923 6.813864 2.449069 2.448582 1.413994 1.414349 6.686674 0.000000 2.596124 3.684756 1.196539 3.883421 2.474129 4.696227 2.918151 1.442850 6.144575 2.994074 4.101090 4.188804 5.031222 2.485240 5.074745 0.000000 1.495405 2.765354 4.667261 5.409592 4.986002 5.914168 6.277819 3.766658 6.817482 6.722860 7.366580 8.079124 8.616937 2.461619 8.937897 4.084616 0.000000 2.488861 3.347741 5.450541 5.853210 5.586173 6.601584 6.901076 4.495243 7.332324 7.561922 7.782478 8.891098 9.072691 3.233747 9.576278 4.875716 1.531181 0.000000 5.358223 3.890040 5.659103 1.105886 2.152257 2.170582 2.640948 3.396840 2.759599 3.949440 2.595204 4.880560 3.876625 4.036513 4.859400 4.580712 6.392266 6.695798 0.000000 4.039201 2.230883 5.326659 1.101041 2.177938 2.169254 3.456790 2.738231 2.772831 4.647729 3.934704 5.870656 5.328527 2.698319 6.160715 4.145711 4.826779 5.076881 1.797626 0.000000 5.653956 4.189640 5.865180 2.194988 2.753332 1.107354 3.060332 3.765945 2.186174 3.585624 3.692913 4.525919 4.626356 4.366469 4.984831 4.841981 6.658398 7.453456 2.523700 3.085365 0.000000 4.447567 2.732388 5.571313 2.181511 2.782564 1.105143 3.794931 3.205111 2.179797 4.363177 4.726310 5.595920 5.893260 3.191087 6.266385 4.457312 5.195083 6.050736 3.077849 2.491423 1.785233 0.000000 6.911326 4.872408 7.760511 2.828838 4.221091 2.200827 4.748494 5.303609 1.106429 5.726907 4.776960 6.564049 5.770470 5.520743 6.592294 6.625636 7.635756 8.035459 2.568699 3.148605 2.554695 3.108325 0.000000 6.827463 4.753360 7.965358 3.530153 4.727062 2.194179 5.413794 5.533665 1.105188 6.098911 5.838890 7.040507 6.832906 5.516839 7.379234 6.839948 7.390330 8.029140 3.776369 3.785091 2.529226 2.529321 1.786957 0.000000 5.955671 3.689359 7.530105 2.820134 4.235265 2.193456 5.246999 4.913165 1.105424 6.233440 5.614771 7.333822 6.828003 4.639182 7.602910 6.340109 6.391423 6.751497 3.123157 2.575981 3.108001 2.530937 1.789661 1.786754 0.000000 4.790379 5.015606 3.012343 4.009293 2.759507 4.196076 2.183774 2.905743 5.707273 1.094478 3.441027 2.169331 3.917531 4.198666 3.436765 2.646112 6.194936 7.206058 4.487484 4.829331 3.714314 4.152348 6.071817 6.144666 6.335958 0.000000 6.113504 5.347859 5.340409 2.854888 2.746386 4.005746 2.187156 3.934274 4.784185 3.443122 1.095540 3.916864 2.167902 5.044299 3.435845 4.565386 7.375041 7.599810 2.117543 3.538322 3.929879 4.831448 4.409551 5.713556 5.234774 4.354026 0.000000 7.139994 7.394391 4.652389 5.815686 4.709765 6.006630 3.450243 5.168369 7.350008 2.170148 3.916586 1.095134 3.438895 6.583420 2.180442 4.702412 8.589579 9.512131 5.889845 6.786686 5.228250 6.243339 7.424944 7.727590 8.160183 2.489263 5.011983 0.000000 8.082333 7.623231 6.401391 5.093355 4.702215 5.881809 3.452703 5.806059 6.667805 3.918417 2.172259 3.438701 1.095345 7.149736 2.180414 5.989608 9.471244 9.808706 4.370141 5.940843 5.391324 6.718686 6.151906 7.399197 7.345905 5.012835 2.488589 4.347611 0.000000 8.509630 8.451799 6.140512 6.240771 5.439102 6.691748 3.946185 6.286585 7.759336 3.441784 3.441561 2.181464 2.181668 7.766841 1.095472 6.057105 9.987510 10.627886 5.859953 7.230196 5.927546 7.290927 7.472491 8.274222 8.589473 4.340331 4.339153 2.515483 2.514972 0.000000 2.123452 2.443254 5.321101 5.273000 5.086715 5.519148 6.460221 4.020293 6.281666 6.921766 7.576312 8.315567 8.865476 2.585014 9.197640 4.598045 1.104306 2.191481 6.307512 4.658615 6.317270 4.694427 7.187356 6.741174 5.803155 6.358948 7.568893 8.827055 9.731813 10.265651 0.000000 2.050715 3.751437 4.724090 6.302113 5.708778 6.746439 6.883487 4.391514 7.735795 7.140002 8.045280 8.446686 9.218125 3.276850 9.403301 4.392217 1.101350 2.197012 7.300815 5.817098 7.397635 5.964271 8.582765 8.247474 7.372459 6.500251 8.157629 8.840676 10.115900 10.416313 1.811180 0.000000 3.441820 4.161043 6.445821 6.802942 6.627419 7.444788 7.971357 5.544038 8.063524 8.612907 8.862607 9.954382 10.164832 4.212442 10.665868 5.919312 2.168593 1.105852 7.657371 5.972477 8.335944 6.830299 8.809429 8.694656 7.397632 8.209293 8.657787 10.550234 10.897869 11.720292 2.557421 2.534407 0.000000 2.715248 4.021351 5.135026 6.212423 5.754571 7.138286 6.932528 4.620044 7.973807 7.564805 7.747742 8.818920 8.966896 3.622003 9.456840 4.740133 2.182026 1.103368 6.974578 5.509498 7.920310 6.675375 8.595040 8.742376 7.460845 7.262842 7.579765 9.431031 9.670585 10.470567 3.106617 2.549957 1.790130 0.000000 2.804365 2.890917 5.731630 5.232167 5.203229 6.043805 6.577060 4.327392 6.622064 7.414622 7.330958 8.749759 8.673685 3.063773 9.315715 4.981405 2.183281 1.102839 5.998138 4.338480 6.973180 5.611979 7.258021 7.379468 5.962645 7.183465 7.018546 9.469046 9.340816 10.383637 2.514780 3.110876 1.788919 1.796469 0.000000 C15H17NO2 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 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:9,18,6,17,15,12,13,4,10,11,16,7,5,8,14,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.1/rA:35OO1N1CC3CC3C3CC3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s7;s7;s10;s11;s1s2s8;s12s13;s3s8;s1;s17;s4;s4;s6;s6;s9;s9;s9;s10;s11;s12;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5997306 0.2578550 0.1973481 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= 10153 NPrTT= 51789 LenC2= 9069 LenP2D= 29260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.21D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.583756524704 -785.478899942264 0.104856582439 -785.764065623437 -0.285165681173 -785.783618359884 -0.019552736447 -785.926030537556 -0.142412177672 -785.934303594481 -0.008273056925 -785.935623411637 -0.001319817156 -785.936174686851 -0.000551275215 -785.936205586790 -0.000030899939 -785.936209745464 -0.000004158674 -785.936277159140 -0.000067413676 -785.936276977447 0.000000181693 -785.936277380775 -0.000000403327 -785.936277450049 -0.000000069275 -785.936277479897 -0.000000029847 -785.936277481586 -0.000000001690 -785.936277481750 -0.000000000164 -785.936277481775 -0.000000000024 -785.936277481756 0.000000000019 -785.936277482 19 7.818756884153e+02 -4.305647329113e+03 1.499950604197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605937. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 5.44D+02 1.82D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 3.12D+02 3.18D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 1.57D+00 1.08D-01. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 9.70D-04 2.59D-03. 66 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 1.38D-07 7.03D-05. 7 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 2.30D-11 5.96D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 3.07D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.746 -2.117 177.241 8.267 16.978 124.928 424.352 -0.113 355.554 28.663 62.686 233.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2505.800S 2018-03-25T14:12:57.000+02:00 -18.80927 -18.76617 -14.00632 -10.04076 -9.96218 -9.95949 -9.95935 -9.94405 -9.93637 -9.92436 -9.92248 -9.92176 -9.92145 -9.91955 -9.90756 -9.90134 -9.89574 -9.88546 -1.01262 -0.93468 -0.83026 -0.80192 -0.76806 -0.72141 -0.70377 -0.69112 -0.68728 -0.64496 -0.60496 -0.57680 -0.56120 -0.54306 -0.52651 -0.51850 -0.49488 -0.46923 -0.44319 -0.42583 -0.41855 -0.41686 -0.40940 -0.40477 -0.39584 -0.38869 -0.38353 -0.37286 -0.36191 -0.34918 -0.34337 -0.33683 -0.32984 -0.32829 -0.31958 -0.31718 -0.30876 -0.30294 -0.30042 -0.29584 -0.29066 -0.28678 -0.25947 -0.25752 -0.24024 -0.23257 -0.22424 -0.11193 -0.05255 -0.04425 -0.02938 -0.00604 0.05045 0.07306 0.08067 0.08406 0.08929 0.09304 0.10214 0.10342 0.11212 0.11957 0.12405 0.13030 0.13688 0.13984 0.14795 0.15433 0.15700 0.16585 0.16696 0.17918 0.18250 0.18800 0.19477 0.19530 0.20089 0.20353 0.20956 0.21969 0.22618 0.23317 0.24018 0.24798 0.25332 0.25852 0.26645 0.26868 0.27428 0.27584 0.29272 0.29498 0.29713 0.30293 0.31191 0.32406 0.32957 0.33358 0.34208 0.34554 0.35477 0.36467 0.36911 0.37479 0.37560 0.38094 0.39361 0.39875 0.40400 0.41351 0.42005 0.42220 0.43073 0.43773 0.44176 0.45302 0.46700 0.47081 0.48474 0.49256 0.51020 0.52310 0.53261 0.56197 0.56377 0.58332 0.59436 0.59918 0.61375 0.61648 0.62341 0.64939 0.67545 0.68667 0.71376 0.73958 0.74791 0.76718 0.80370 0.83134 0.83867 0.86308 0.87125 0.87838 0.89933 0.90466 0.91668 0.92965 0.93939 0.96329 0.97751 1.00063 1.02430 1.03024 1.04675 1.05621 1.06143 1.07279 1.08370 1.09119 1.10249 1.11667 1.12008 1.13202 1.15242 1.17347 1.20228 1.21912 1.23965 1.25094 1.26666 1.32474 1.34749 1.39843 1.44023 1.49612 1.69645 1.75568 22.28415 22.44069 22.48671 22.53869 22.54438 22.54843 22.59226 22.61129 22.63429 22.63698 22.64801 22.66694 22.67242 22.75063 22.76233 31.50627 41.51323 41.55882 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 32 33 34 35 O O N C C C 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 -0.264606 -0.258038 -0.022046 -0.538027 0.323043 -0.370905 0.337929 -0.019050 -0.689605 -0.371747 -0.397079 -0.226513 -0.236131 0.160495 -0.232532 -0.210567 -0.257496 -0.666327 0.208759 0.259164 0.212030 0.238055 0.207347 0.223779 0.225289 0.263546 0.235732 0.235959 0.231611 0.235298 0.232295 0.230776 0.218703 0.234592 0.246266 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 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.264606 -0.258038 -0.022046 -0.070104 0.323043 0.079181 0.337929 -0.019050 -0.033190 -0.108201 -0.161347 0.009446 -0.004520 0.160495 0.002766 -0.210567 0.205576 0.033235 0.00000 3.95176892e-01 1.15675460e+00 2.17361091e-01 2.51745790e+02 -2.11732151e+00 1.77240982e+02 8.26716089e+00 1.69782808e+01 1.24928476e+02 -7.6342 -0.0003 0.0004 0.0005 3.2819 7.8049 29.6929 35.6582 42.6933 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6590 35.6480 42.6367 59.4255 62.2251 77.1330 88.0067 95.8731 124.5020 142.8279 184.5949 219.8382 229.2970 238.8312 258.8275 268.6547 290.1948 320.6039 345.7610 396.9977 403.7057 438.3861 488.2486 509.0852 522.1040 567.4620 612.1919 629.0612 669.4029 701.3740 724.1937 744.3267 752.0731 771.1228 787.2364 817.9525 848.0872 850.0949 882.6933 904.1043 929.0299 977.7346 988.0845 999.7493 1006.1735 1026.3000 1045.5376 1058.1836 1068.8376 1077.9562 1096.3935 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2.1790 1.0633 1.0523 7.1926 5.8246 7.4383 6.7139 12.6412 1.0355 1.0604 1.0361 1.0634 1.0599 1.0978 1.0988 1.1002 1.0977 1.1012 1.1025 1.1061 1.0854 1.0879 1.0925 1.0963 1.1014 0.0022 0.0034 0.0035 0.0077 0.0116 0.0100 0.0208 0.0119 0.0370 0.0555 0.0618 0.0681 0.0392 0.0591 0.2083 0.2218 0.1653 0.1900 0.2321 0.3670 0.2736 0.4457 0.6150 1.1457 1.3500 1.0359 1.3802 1.2461 1.4065 0.4762 1.0526 0.4216 1.2767 0.9763 0.9853 0.5656 0.8119 0.5338 0.9536 0.8292 0.7255 0.7842 3.3554 0.7892 1.5927 1.5553 2.1501 1.9695 1.9613 1.3813 1.5213 1.4748 1.6076 1.3413 0.8603 0.9642 5.0435 1.2971 1.2042 1.0856 1.6461 1.4592 1.4946 1.4772 1.3859 6.8440 1.3715 1.4058 2.7721 1.4444 1.3787 1.3172 1.3639 1.3464 2.8131 1.3791 1.3668 10.2160 8.5789 11.2892 10.2226 35.0284 5.4022 5.5940 5.4730 5.6628 5.7338 6.0086 6.1208 6.1447 6.1742 6.2126 6.2252 6.3492 6.2615 6.3081 6.3808 6.4450 6.5272 2.3769 0.9041 0.0802 1.1050 0.6690 0.2210 0.5203 0.1878 1.4090 1.7404 2.4523 1.4539 0.4669 0.6907 1.7059 2.3740 0.4407 11.7176 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