Gaussian 09 GINC-KIMIK2023 CBGUSER 000269189 EM64L-G09RevD.01 28-Feb-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 230.15469999999988 0 1 AuxInfo=1/0/N:18,13,17,14,15,11,12,9,8,6,5,7,10,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s4s9;s5;s7;s4;s11;s12s14;s1s3s8;s1;s17;s8;s8;s9;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12591.inp" -scrdir="/scratch/" chk=000269189.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 000269189 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 16 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 11 11 12 12 13 13 13 14 14 15 17 17 17 18 18 18 16 17 10 16 7 10 13 6 7 11 8 9 12 16 19 20 10 21 14 22 15 23 24 25 26 15 27 28 18 29 30 31 32 33 1.3776 1.4649 1.2179 1.2037 1.4048 1.4407 1.485 1.4531 1.4247 1.4174 1.5059 1.3553 1.4252 1.5085 1.1161 1.1161 1.4569 1.0925 1.3812 1.0961 1.3804 1.0877 1.1019 1.1018 1.1122 1.4122 1.0876 1.0913 1.5134 1.1052 1.1046 1.0965 1.1012 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 10 6 6 7 5 5 8 4 4 5 6 6 6 16 16 19 6 6 10 2 2 4 5 5 14 7 7 15 4 4 4 24 24 25 11 11 15 12 12 14 1 1 3 1 1 1 18 18 29 17 17 17 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 10 13 13 7 11 11 8 9 9 5 12 12 16 19 20 19 20 20 10 21 21 4 9 9 14 22 22 15 23 23 24 25 26 25 26 26 15 27 27 14 28 28 3 8 8 18 29 30 29 30 30 31 32 33 32 33 33 118.1886 122.5844 120.192 117.222 118.9901 122.5602 118.4495 120.0972 120.3711 119.5223 119.5051 120.9288 119.5661 111.5585 110.9789 110.2657 108.1029 110.731 104.9905 122.9421 122.9238 114.1299 118.1783 126.215 115.6054 121.3809 119.1938 119.4229 120.1162 120.2104 119.6733 111.0948 111.083 109.5534 109.85 107.5405 107.5898 119.7977 120.6379 119.5644 120.6886 120.0763 119.2351 122.7303 107.9061 129.3336 109.6644 100.8009 108.4501 113.4616 112.7659 110.9363 111.5263 111.2653 111.7376 107.3056 107.7974 106.9676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 10 10 13 13 7 7 13 13 7 7 7 10 10 10 7 7 11 11 6 6 11 11 6 6 7 7 5 5 5 9 9 9 5 5 8 8 4 4 5 5 6 6 19 19 20 20 6 6 21 21 5 5 22 22 7 7 23 23 11 11 27 27 1 1 1 29 29 29 30 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 17 17 17 7 7 7 7 10 10 10 10 13 13 13 13 13 13 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 16 16 16 16 16 16 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 8 18 29 30 5 12 5 12 2 9 2 9 24 25 26 24 25 26 8 9 8 9 4 12 4 12 14 22 14 22 16 19 20 16 19 20 10 21 10 21 15 23 15 23 1 3 1 3 1 3 2 4 2 4 15 27 15 27 14 28 14 28 12 28 12 28 31 32 33 31 32 33 31 32 33 4.0997 -177.7252 76.5986 -163.4945 -46.9346 -0.2932 179.8373 -179.8222 0.3082 179.8632 0.2575 -0.5945 179.7997 61.1699 -61.4309 179.8427 -118.3839 119.0154 0.2889 -178.4941 0.3859 1.6991 -179.421 -0.0289 179.8424 179.7859 -0.3428 -179.8676 0.6992 0.3245 -179.1086 -74.8591 164.523 48.6179 106.2514 -14.3665 -130.2716 -0.4296 178.7843 178.4568 -2.3293 179.9963 -0.0274 0.1268 -179.8968 110.591 -71.3939 -127.122 50.8931 -12.6217 165.3935 -179.4571 0.1122 1.2659 -179.1649 -0.0834 179.8802 179.3484 -0.6879 0.1203 -179.9404 -179.8562 0.0831 -0.1444 179.9158 179.8916 -0.0483 170.5728 -69.6488 49.843 58.7317 178.5101 -61.9981 -68.4671 51.3113 170.8031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8732 LenP2D= 28826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.42D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00335 0.00567 0.00789 0.00877 0.01103 0.01304 0.01467 0.01653 0.01759 0.01823 0.01951 0.01998 0.02021 0.02059 0.02086 0.02125 0.02133 0.02154 0.02224 0.03972 0.04498 0.05244 0.05531 0.05585 0.05699 0.05849 0.06362 0.07169 0.07667 0.10079 0.11756 0.13542 0.13769 0.15164 0.15834 0.15968 0.15997 0.15999 0.16000 0.16003 0.16019 0.16032 0.16222 0.16485 0.20982 0.21993 0.22620 0.22762 0.23133 0.24503 0.24616 0.24897 0.24998 0.25184 0.25480 0.26335 0.27117 0.30534 0.30914 0.31734 0.31787 0.31997 0.32221 0.32795 0.33163 0.33232 0.33471 0.33488 0.33542 0.33855 0.34011 0.34129 0.34425 0.34641 0.34700 0.35101 0.35174 0.35300 0.36386 0.38365 0.38960 0.39722 0.41229 0.42533 0.43358 0.47095 0.47307 0.48792 0.49351 0.53971 0.82506 0.98789 RFO step: Lambda=-7.15254190D-08. 1 2 3 0.00218689 0.00000356 0.00000000 0.00000224 0.00000010 0.00000010 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 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 2.64483 2.83397 2.40493 2.36013 2.65650 2.70600 2.79083 2.75797 2.72233 2.69216 2.87759 2.60227 2.69285 2.89377 2.08740 2.08383 2.76218 2.06639 2.65261 2.06854 2.65510 2.06443 2.08722 2.08731 2.07958 2.68028 2.06844 2.07033 2.89275 2.08166 2.08653 2.08962 2.08385 2.08602 2.03078 2.14362 2.10242 2.03715 2.07024 2.13962 2.07333 2.10472 2.08427 2.09420 2.09508 2.10624 2.08186 1.97494 1.89797 1.94676 1.86077 1.89690 1.88243 2.15725 2.12222 2.00370 2.11142 2.15586 2.01590 2.11863 2.08006 2.08448 2.10287 2.09895 2.08137 1.93441 1.93523 1.86513 1.91018 1.90899 1.90922 2.08451 2.09994 2.09874 2.10517 2.08305 2.09497 2.15923 1.92763 2.19597 1.93370 1.80530 1.89066 1.96002 1.94328 1.92519 1.91200 1.93540 1.93836 1.88770 1.88744 1.90161 0.01307 3.12750 1.48256 -2.69691 -0.65377 0.00072 -3.13962 -3.13897 0.00387 3.13958 0.00097 -0.00384 3.14074 1.06291 -1.06224 3.14156 -2.07690 2.08113 0.00175 -3.13166 0.00625 0.00722 -3.13806 -0.00430 3.13605 3.13989 -0.00293 -3.13431 0.01321 0.00457 -3.13109 -1.28266 2.93643 0.86263 1.86264 -0.20146 -2.27526 -0.00474 3.13231 3.13318 -0.01294 3.14001 -0.00105 -0.00034 -3.14140 2.16340 -1.00606 -2.03419 1.07954 -0.00927 3.10445 -3.13741 0.00112 0.00844 -3.13622 -0.00284 3.13828 3.13281 -0.00926 0.00213 -3.13971 -3.13999 0.00135 -0.00057 3.14128 3.14150 0.00016 3.06266 -1.13823 0.97884 1.05358 3.13588 -1.03024 -1.11516 0.96714 3.08421 -0.00008 0.00003 0.00009 -0.00007 0.00003 -0.00008 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 0.00007 -0.00007 0.00002 -0.00020 0.00004 0.00001 -0.00001 -0.00003 -0.00009 -0.00005 -0.00002 -0.00008 0.00003 0.00001 -0.00010 -0.00004 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00006 -0.00003 0.00005 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00017 0.00002 0.00014 -0.00005 0.00006 -0.00002 -0.00015 0.00012 0.00009 0.00012 -0.00003 -0.00015 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-0.00003 0.00007 -0.00010 0.00004 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00008 0.00001 0.00001 0.00009 0.00000 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00005 0.00002 -0.00007 0.00005 0.00001 0.00002 -0.00003 -0.00004 -0.00003 0.00007 -0.00001 -0.00002 0.00004 0.00004 0.00006 0.00000 -0.00001 0.00004 -0.00014 0.00001 0.00003 -0.00005 0.00008 -0.00007 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00005 -0.00004 0.00006 0.00001 0.00006 -0.00006 0.00004 -0.00002 -0.00001 -0.00002 0.00075 0.00071 -0.00078 -0.00082 -0.00086 0.00008 -0.00005 0.00016 0.00003 -0.00006 0.00005 -0.00013 -0.00003 -0.00017 -0.00021 -0.00019 -0.00010 -0.00014 -0.00011 -0.00006 0.00003 -0.00015 -0.00006 -0.00012 0.00001 -0.00003 0.00010 0.00001 -0.00005 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2.08720 2.08730 2.07957 2.68024 2.06843 2.07032 2.89279 2.08163 2.08654 2.08963 2.08377 2.08602 2.03077 2.14363 2.10232 2.03723 2.07025 2.13965 2.07329 2.10451 2.08426 2.09441 2.09501 2.10629 2.08189 1.97483 1.89815 1.94685 1.86088 1.89691 1.88213 2.15719 2.12227 2.00372 2.11146 2.15571 2.01602 2.11866 2.08014 2.08436 2.10287 2.09899 2.08132 1.93434 1.93516 1.86509 1.91024 1.90906 1.90927 2.08450 2.09990 2.09879 2.10516 2.08302 2.09501 2.15919 1.92751 2.19613 1.93387 1.80505 1.89057 1.96002 1.94332 1.92530 1.91207 1.93527 1.93836 1.88778 1.88734 1.90169 0.01355 3.12778 1.48163 -2.69791 -0.65479 0.00081 -3.13965 -3.13880 0.00393 3.13968 0.00096 -0.00382 3.14064 1.06269 -1.06245 3.14135 -2.07704 2.08101 0.00162 -3.13177 0.00630 0.00710 -3.13801 -0.00441 3.13606 3.13980 -0.00291 -3.13433 0.01310 0.00453 -3.13122 -1.28179 2.93709 0.86349 1.86334 -0.20096 -2.27456 -0.00472 3.13222 3.13337 -0.01287 3.14013 -0.00094 -0.00034 -3.14141 2.16716 -1.00251 -2.03019 1.08333 -0.00556 3.10796 -3.13757 0.00108 0.00839 -3.13615 -0.00282 3.13832 3.13292 -0.00912 0.00212 -3.13967 -3.14000 0.00140 -0.00056 3.14123 3.14148 0.00009 3.06246 -1.13837 0.97872 1.05359 3.13594 -1.03015 -1.11533 0.96703 3.08411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.009919 0.002186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463704e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 11 11 12 12 13 13 13 14 14 15 17 17 17 18 18 18 16 17 10 16 7 10 13 6 7 11 8 9 12 16 19 20 10 21 14 22 15 23 24 25 26 15 27 28 18 29 30 31 32 33 1.3996 1.4997 1.2726 1.2489 1.4058 1.432 1.4768 1.4595 1.4406 1.4246 1.5228 1.3771 1.425 1.5313 1.1046 1.1027 1.4617 1.0935 1.4037 1.0946 1.405 1.0924 1.1045 1.1046 1.1005 1.4183 1.0946 1.0956 1.5308 1.1016 1.1041 1.1058 1.1027 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 7 7 10 6 6 7 5 5 8 4 4 5 6 6 6 16 16 19 6 6 10 2 2 4 5 5 14 7 7 15 4 4 4 24 24 25 11 11 15 12 12 14 1 1 3 1 1 1 18 18 29 17 17 17 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 10 13 13 7 11 11 8 9 9 5 12 12 16 19 20 19 20 20 10 21 21 4 9 9 14 22 22 15 23 23 24 25 26 25 26 26 15 27 27 14 28 28 3 8 8 18 29 30 29 30 30 31 32 33 32 33 33 116.3548 122.8205 120.4596 116.7198 118.6159 122.5911 118.7928 120.5913 119.4196 119.9888 120.039 120.6789 119.282 113.1555 108.7454 111.5412 106.6141 108.6843 107.855 123.6015 121.5945 114.8035 120.9753 123.5218 115.5026 121.3885 119.1787 119.4319 120.4854 120.2611 119.2535 110.8337 110.8806 106.8641 109.4453 109.377 109.39 119.4336 120.3176 120.2488 120.6171 119.3501 120.0327 123.7149 110.4452 125.8195 110.7927 103.4361 108.327 112.3011 111.3418 110.3051 109.5498 110.8903 111.0596 108.1572 108.1424 108.9539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 10 10 13 13 7 7 13 13 7 7 7 10 10 10 7 7 11 11 6 6 11 11 6 6 7 7 5 5 5 9 9 9 5 5 8 8 4 4 5 5 6 6 19 19 20 20 6 6 21 21 5 5 22 22 7 7 23 23 11 11 27 27 1 1 1 29 29 29 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 16 16 17 17 17 7 7 7 7 10 10 10 10 13 13 13 13 13 13 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 16 16 16 16 16 16 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 8 18 29 30 5 12 5 12 2 9 2 9 24 25 26 24 25 26 8 9 8 9 4 12 4 12 14 22 14 22 16 19 20 16 19 20 10 21 10 21 15 23 15 23 1 3 1 3 1 3 2 4 2 4 15 27 15 27 14 28 14 28 12 28 12 28 31 32 33 31 32 33 31 32 0.7491 179.1928 84.9444 -154.5218 -37.4581 0.0414 -179.8868 -179.85 0.2219 179.8847 0.0557 -0.2201 179.9509 60.9005 -60.8621 179.9982 -118.9974 119.2401 0.1004 -179.4308 0.3579 0.4139 -179.7974 -0.2466 179.6825 179.9027 -0.1682 -179.5827 0.7572 0.2618 -179.3984 -73.4912 168.2448 49.4248 106.7213 -11.5428 -130.3627 -0.2718 179.4683 179.5182 -0.7417 179.909 -0.06 -0.0197 -179.9887 123.9536 -57.643 -116.5506 61.8528 -0.5312 177.8722 -179.7601 0.064 0.4838 -179.6921 -0.1626 179.8103 179.4967 -0.5304 0.1223 -179.8922 -179.9084 0.0772 -0.0324 179.9822 179.9947 0.0092 175.4773 -65.2159 56.0835 60.3657 179.6724 -59.0282 -63.8939 55.4128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:18,13,17,14,15,11,12,9,8,6,5,7,10,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s4s9;s5;s7;s4;s11;s12s14;s1s3s8;s1;s17;s8;s8;s9;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.814180 0.000000 2.267156 5.798182 0.000000 5.848409 2.283876 5.466152 0.000000 3.614871 4.098381 3.972183 2.444283 0.000000 3.338983 3.603183 3.158443 2.821214 1.453096 0.000000 4.980541 3.575066 5.082788 1.404787 1.424686 2.479496 0.000000 2.334787 4.860821 2.454822 4.326912 2.563998 1.505949 3.859998 0.000000 4.513452 2.388028 3.746778 2.452045 2.437174 1.355314 2.829882 2.473105 0.000000 5.718111 1.217915 4.942551 1.440701 2.882447 2.471248 2.495782 3.842602 1.456931 0.000000 3.116273 5.514604 4.222964 3.726832 1.417424 2.517445 2.441890 2.973320 3.742328 4.299499 0.000000 5.735051 4.746106 6.139737 2.462258 2.462669 3.784788 1.425210 5.026518 4.254953 3.797775 2.803179 0.000000 7.270448 2.706461 6.834171 1.485045 3.809104 4.305843 2.505405 5.811445 3.807985 2.497673 4.947095 2.884787 0.000000 4.203825 6.307671 5.423252 4.221095 2.440468 3.781220 2.816336 4.354343 4.877631 5.137204 1.381243 2.426896 5.136453 0.000000 5.414499 5.977735 6.274338 3.717582 2.821174 4.273943 2.431253 5.213433 5.078211 4.926977 2.416811 1.380398 4.265160 1.412243 0.000000 1.377638 5.707277 1.203705 5.096104 3.225750 2.492553 4.518667 1.508468 3.424559 4.705941 3.306404 5.540976 6.540822 4.581626 5.559167 0.000000 1.464898 7.917084 2.735894 6.906320 4.744101 4.611355 5.998430 3.721473 5.719976 6.847584 4.100371 6.590477 8.256780 4.917789 6.129747 2.439347 0.000000 2.434845 7.806884 3.168806 6.585592 4.621236 4.805235 5.634838 4.361528 5.862703 6.742707 3.960881 6.022663 7.787884 4.494293 5.527707 3.097360 1.513423 0.000000 3.116952 4.863362 2.757026 4.835133 3.482912 2.171860 4.639089 1.116065 2.591904 4.041820 4.052829 5.910037 6.285321 5.430227 6.224236 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5.360107 7.035290 9.180696 9.041511 6.475921 6.814258 4.536482 6.720686 3.613813 1.799306 1.799492 0.000000 4.760950 7.489669 5.878596 5.350640 3.456945 4.699672 3.944879 5.040152 5.892003 6.244044 2.172471 3.442899 6.230506 1.094570 2.184928 5.120109 5.408526 4.773977 6.127041 4.676241 6.844533 2.494147 4.335945 6.221181 6.220636 7.240176 0.000000 6.717172 6.975730 7.164108 4.621307 3.938327 5.397329 3.444868 6.333218 6.168963 5.913481 3.430749 2.164095 4.910074 2.183437 1.095571 6.640923 7.435838 6.675436 7.335950 6.221369 7.253473 4.334015 2.475858 4.693274 4.688478 6.009284 2.518066 0.000000 2.056742 9.061387 3.767007 8.108085 5.838350 5.596053 7.188903 4.434321 6.738463 7.978182 5.116165 7.791287 9.497330 5.939958 7.251761 3.285822 1.101569 2.199207 4.961559 4.280688 6.935272 4.128863 8.851166 9.626162 9.998854 10.087819 5.775231 8.005109 0.000000 2.123553 8.168266 2.461084 7.524910 5.585650 5.100696 6.839465 4.047325 5.998523 7.215789 5.249566 7.624272 8.887133 6.239324 7.364048 2.583873 1.104142 2.189208 4.412020 4.353030 6.061854 4.467738 8.619195 8.965738 9.557849 9.343974 6.346995 8.213457 1.810175 0.000000 3.447389 9.338282 4.144088 8.145137 6.127346 6.241154 7.186675 5.580359 7.315231 8.263711 5.374686 7.523350 9.339760 5.828989 6.919034 4.200729 2.167688 1.105781 6.302600 5.720374 7.697165 4.728283 8.459226 9.172830 9.935049 10.003627 5.616849 7.497929 2.539922 2.549994 0.000000 2.801727 7.620141 2.862795 6.428698 4.585715 4.723070 5.552737 4.351418 5.716569 6.559307 4.071293 5.987294 7.602146 4.656132 5.596756 3.041490 2.182455 1.102724 5.145182 4.706540 6.179139 3.651594 6.897621 7.432768 8.251052 8.239111 4.744927 6.296107 3.112077 2.515070 1.788497 0.000000 2.732344 8.522122 4.016030 7.045507 4.832920 5.207074 5.917543 4.678876 6.443666 7.339190 3.836752 6.135009 8.248752 4.182676 5.383959 3.628088 2.185459 1.103876 5.596224 4.607333 6.999734 3.173372 7.122172 8.157612 8.698606 9.018032 3.887525 5.959286 2.553527 3.108012 1.789262 1.795912 0.000000 0.6507524 0.2826205 0.2157453 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8651 LenP2D= 28426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.93D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.504553940360 -821.349009795139 0.155544145222 -821.744357760683 -0.395347965544 -821.819933536191 -0.075575775508 -821.873275934296 -0.053342398105 -821.880601966633 -0.007326032337 -821.881086148450 -0.000484181818 -821.881183032229 -0.000096883779 -821.881196325295 -0.000013293066 -821.881199004404 -0.000002679109 -821.881216472491 -0.000017468087 -821.881216620661 -0.000000148170 -821.881216720730 -0.000000100069 -821.881216865213 -0.000000144483 -821.881216886136 -0.000000020922 -821.881216887010 -0.000000000874 -821.881216887112 -0.000000000103 -821.881216887101 0.000000000011 -821.881216887 18 8.187317480062e+02 -4.523541790640e+03 1.579815265144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96299355e-01 1.89052827e+00 -5.44370741e-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 8 8 8 7 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 -0.000597406 0.009025732 -0.016608674 0.040714618 -0.062199180 0.018634802 -0.009585758 -0.038116414 0.058751267 0.001157321 0.007406215 0.000441681 -0.003092610 -0.001082669 -0.000699764 -0.005886337 0.007320479 -0.006766994 0.010544477 -0.002942853 0.004381573 0.001373562 -0.011704468 -0.019621361 0.012475876 -0.014128313 0.006819239 -0.027227108 0.052786808 -0.012848124 -0.011861459 -0.010445125 -0.005438339 0.009720831 -0.013504715 0.004390392 0.001897325 -0.007847549 0.001051396 0.001849554 0.013863074 -0.000147024 -0.006397452 0.015102836 -0.002968147 0.006001949 0.025611400 -0.051264524 -0.008653534 0.002522507 -0.005623421 0.003483892 0.002695433 0.010987345 0.003069938 0.005463762 0.006078801 -0.001743153 -0.001123866 0.009363261 -0.001487702 -0.000125953 -0.001430290 0.002647846 0.000313891 0.000502973 0.003010220 0.000160538 0.001061093 -0.001272187 0.002562830 0.000525034 -0.000350146 0.002444907 -0.001481343 -0.008178484 0.004185255 -0.003416060 -0.003232536 0.003432425 -0.001581069 0.001883816 0.002563219 0.000576789 -0.004045800 0.000434003 0.006195254 -0.001760824 0.001726611 0.001552990 -0.005224471 0.002434386 0.001722172 -0.000443615 -0.002123514 0.000464891 0.001209358 0.003288308 -0.003605819 0.062199180 0.014682886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.895951047862 -821.896082679538 -0.000131631675 -821.896081846082 0.000000833455 -821.896083157633 -0.000001311550 -821.896036761299 0.000046396334 -821.896036811840 -0.000000050542 -821.896036915613 -0.000000103772 -821.896037102679 -0.000000187066 -821.896037142435 -0.000000039757 -821.896037144475 -0.000000002040 -821.896037144485 -0.000000000010 -821.896037144559 -0.000000000074 -821.896037145 12 8.179286331562e+02 -4.475648891719e+03 1.556348798818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815368 -18.769574 -18.729140 -14.057817 -10.039746 -9.999770 -9.968669 -9.964045 -9.944957 -9.932865 -9.931436 -9.929837 -9.922551 -9.919229 -9.918753 -9.915456 -9.915101 -9.900455 -1.015128 -0.946633 -0.939227 -0.879430 -0.793162 -0.764690 -0.718023 -0.693306 -0.687699 -0.682235 -0.642932 -0.596332 -0.587100 -0.571681 -0.542905 -0.509453 -0.495501 -0.482886 -0.459437 -0.452422 -0.434608 -0.428434 -0.423456 -0.421835 -0.406503 -0.399666 -0.396324 -0.389324 -0.372738 -0.365597 -0.359819 -0.357538 -0.352133 -0.345179 -0.339046 -0.335505 -0.330952 -0.321609 -0.310545 -0.302672 -0.277605 -0.273101 -0.265572 -0.236712 -0.224122 -0.204279 -0.196417 -0.090301 -0.057406 -0.044819 -0.027809 0.037407 0.043108 0.071267 0.080094 0.088721 0.094645 0.102890 0.107410 0.109872 0.112731 0.124232 0.130800 0.134513 0.135427 0.149196 0.153922 0.157288 0.161212 0.169895 0.175340 0.177811 0.184091 0.189511 0.194492 0.203700 0.208910 0.217968 0.223343 0.229351 0.236019 0.242559 0.251405 0.261668 0.265408 0.269467 0.276942 0.279781 0.292775 0.296365 0.302831 0.307020 0.318137 0.326348 0.336557 0.345229 0.354528 0.358758 0.366135 0.371213 0.376980 0.378925 0.387093 0.397597 0.398509 0.406506 0.412951 0.418448 0.422390 0.433380 0.444975 0.467890 0.478579 0.479207 0.485846 0.502179 0.511028 0.525961 0.527300 0.539933 0.550705 0.576275 0.582157 0.597186 0.614573 0.639955 0.667360 0.686275 0.695535 0.717636 0.724784 0.753876 0.776348 0.794572 0.797323 0.806795 0.822319 0.849215 0.861708 0.870915 0.872540 0.889251 0.909261 0.922690 0.959669 0.965068 0.967646 0.989105 1.002471 1.009509 1.019245 1.032728 1.063940 1.071486 1.077565 1.082867 1.090486 1.119393 1.126456 1.147733 1.172299 1.184194 1.189542 1.200701 1.238829 1.294889 1.344933 1.360319 1.406820 1.491588 1.510979 1.681108 1.714260 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13244 0.85925 0.95344 0.89599 1.05791 1.15955 1.18946 0.25510 0.36728 0.40247 1.13252 0.85918 0.97151 0.86576 1.18692 1.13249 1.05611 0.36553 0.31934 0.38951 1.13254 0.85913 0.97863 0.84781 1.21310 1.10387 1.05844 0.42254 0.37251 0.22721 1.15922 0.83098 0.82458 0.73520 0.98320 0.97362 1.11553 0.12830 0.08060 0.38618 1.17428 0.81379 0.74693 0.48863 0.89090 0.91773 0.82018 -0.15177 -0.09313 0.18238 1.17442 0.81386 0.75981 0.36233 0.88038 0.92455 0.76625 -0.10052 -0.20488 0.15477 1.17436 0.81384 0.76083 0.36200 0.89147 0.87783 0.80840 -0.03490 -0.04383 0.16658 1.17418 0.81411 0.72005 0.74977 0.86054 0.95207 0.89784 0.08864 0.26369 0.16525 1.17435 0.81396 0.75009 0.59542 0.88380 0.95507 0.78960 0.10363 0.17423 0.22384 1.17451 0.81402 0.79040 0.23239 0.90053 0.82097 0.77785 0.11541 0.07993 0.16591 1.17436 0.81395 0.75165 0.58294 0.92894 0.91846 0.77105 0.17489 0.02050 0.24294 1.17432 0.81407 0.74784 0.53848 0.92735 0.90058 0.80732 0.16170 0.02316 0.25553 1.17421 0.81435 0.73208 0.72045 0.77569 0.99501 0.92929 0.09712 0.24023 0.18566 1.17437 0.81413 0.75069 0.53869 0.90082 0.93172 0.78479 0.05991 0.09977 0.22791 1.17442 0.81410 0.75546 0.55110 0.90000 0.93876 0.76094 0.01778 0.11780 0.20885 1.17468 0.81393 0.80692 0.25427 0.81384 0.74759 0.86181 0.07307 0.11683 0.05960 1.17445 0.81420 0.75144 0.60721 0.77390 0.93233 0.86572 0.11027 0.11560 0.12245 1.17422 0.81441 0.72773 0.67636 0.92736 0.88631 0.90591 0.21283 0.15194 0.18082 0.50643 0.24195 0.50687 0.23511 0.51038 0.23499 0.51492 0.22225 0.51696 0.22720 0.51014 0.25309 0.51028 0.25461 0.50044 0.20821 0.51570 0.25206 0.51560 0.25382 0.51579 0.25905 0.51011 0.25233 0.50665 0.27390 0.50778 0.23728 0.50877 0.26876 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 O O O N 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 -0.272877 -0.278871 -0.215783 -0.217415 0.210078 0.469020 0.223416 -0.686142 -0.463977 0.128079 -0.379693 -0.350351 -0.664080 -0.282780 -0.239218 0.277481 -0.267566 -0.657893 0.251621 0.258027 0.254633 0.262830 0.255836 0.236767 0.235103 0.291353 0.232243 0.230582 0.225162 0.237561 0.219446 0.254937 0.222472 0.00000 -8.73627292e-01 2.00147175e+00 -5.78042066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2205 5.0872 -1.4692 5.7419 -89.8537 -111.8152 -108.9009 9.0864 3.4013 7.2804 13.6696 -8.2919 -5.3776 9.0864 3.4013 7.2804 -4.9207 97.4671 18.5496 -24.7229 73.7799 19.7029 17.3602 10.7468 -15.7493 -3.1665 -3802.4787 -1898.3076 -424.0085 182.7477 -30.2843 320.5447 66.5946 7.9154 44.5560 -1156.1761 -809.2585 -405.9966 63.1025 6.8975 31.2132 0 -821.8960371 8.705E-9 2.963E-5 10.1629982,-6.1648484,-3.9981499,6.755535,2.528752,5.4127797 C01 [X(C14H15N1O3)] -0.8736273 2.0014717 -0.5780421 @ 0.000031083 -0.000098509 -0.000008923 0.000037218 -0.000077478 0.000021149 -0.000006914 0.000024323 -0.000061752 -0.000026541 -0.000122704 -0.000001805 -0.000011132 0.000016364 -0.000001014 0.000011044 -0.000043141 0.000006906 -0.000004074 0.000052821 -0.000010019 -0.000000659 0.000013096 0.000000640 -0.000014968 -0.000014864 -0.000000223 -0.000013410 0.000165833 -0.000023669 0.000009368 -0.000014232 0.000004780 0.000003795 -0.000020563 0.000001711 0.000030481 0.000016194 0.000012991 0.000009335 0.000009812 -0.000000163 -0.000012932 0.000007833 -0.000000259 -0.000031483 0.000045061 0.000051481 -0.000004487 0.000025067 0.000044355 -0.000000852 0.000009413 0.000018828 -0.000009384 0.000005462 -0.000019182 0.000001040 -0.000008109 -0.000006890 0.000004818 0.000007794 0.000001397 0.000000679 0.000009980 0.000000490 -0.000000530 0.000001908 -0.000002170 -0.000006680 -0.000003177 -0.000005203 -0.000006131 -0.000005486 -0.000004695 -0.000004403 -0.000001034 -0.000003576 -0.000002315 -0.000004216 0.000001661 0.000004551 -0.000003078 -0.000001391 0.000024914 0.000001433 -0.000006168 0.000004879 -0.000011680 -0.000003290 0.000001433 0.000012948 0.000005623 -0.000014298 -0.000001841 -0.000016836 -0.000003447 0.000004771 0.000005218 230.15469999999988 AuxInfo=1/0/N:18,13,17,14,15,11,12,9,8,6,5,7,10,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s4s9;s5;s7;s4;s11;s12s14;s1s3s8;s1;s17;s8;s8;s9;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000269189 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,13,17,14,15,11,12,9,8,6,5,7,10,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s4s9;s5;s7;s4;s11;s12s14;s1s3s8;s1;s17;s8;s8;s9;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13347.inp" -scrdir="/scratch/" chk=000269189-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 000269189 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 16 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000195 0.000060 0.085487 0.030038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164604e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.4754173995 210 492 210 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 33 33 33 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 0 230.15469999999988 AuxInfo=1/0/N:18,13,17,14,15,11,12,9,8,6,5,7,10,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s4s9;s5;s7;s4;s11;s12s14;s1s3s8;s1;s17;s8;s8;s9;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.059347 0.000000 2.336477 5.749000 0.000000 6.150964 2.354975 5.358223 0.000000 3.927018 4.175873 3.879482 2.465563 0.000000 3.548268 3.666037 3.107025 2.844022 1.459457 0.000000 5.319735 3.644223 4.969439 1.405762 1.440594 2.493840 0.000000 2.408540 4.922391 2.478567 4.366685 2.590522 1.522756 3.896743 0.000000 4.708040 2.410542 3.715394 2.447315 2.449634 1.377061 2.826585 2.512229 0.000000 5.962766 1.272635 4.875775 1.431953 2.903369 2.502133 2.491739 3.888224 1.461684 0.000000 3.469872 5.599565 4.152820 3.753662 1.424632 2.529715 2.466142 3.003815 3.766660 4.327352 0.000000 6.108102 4.814823 6.014028 2.459868 2.472660 3.796983 1.424995 5.063017 4.251516 3.789689 2.823745 0.000000 7.579183 2.760404 6.705394 1.476842 3.823593 4.320428 2.502418 5.842884 3.793219 2.476544 4.968356 2.881883 0.000000 4.591430 6.410044 5.354654 4.256077 2.466383 3.814345 2.850315 4.407352 4.915837 5.173571 1.403699 2.452677 5.164652 0.000000 5.807080 6.073090 6.172903 3.742552 2.842762 4.301837 2.456855 5.262796 5.102150 4.948434 2.436965 1.405018 4.286821 1.418341 0.000000 1.399582 5.808002 1.248929 5.172090 3.283111 2.549039 4.589126 1.531320 3.505046 4.790759 3.357999 5.607522 6.608633 4.651668 5.630527 0.000000 1.499672 8.171590 2.775407 7.248242 5.094193 4.831432 6.392782 3.805494 5.919196 7.108254 4.519383 7.050121 8.616180 5.415048 6.632132 2.464018 0.000000 2.494425 8.359776 3.335198 7.134211 5.050296 5.167227 6.161215 4.535033 6.286151 7.251948 4.314536 6.564004 8.372083 4.884072 6.009620 3.225440 1.530777 0.000000 3.088409 4.858515 2.789457 4.828125 3.480305 2.149427 4.636965 1.104606 2.580021 4.038072 4.071367 5.913363 6.268911 5.471992 6.252621 2.128938 4.389928 5.322601 0.000000 2.388445 5.664011 3.327446 4.882094 2.843408 2.183541 4.215593 1.102718 3.301859 4.582237 2.862463 5.213736 6.337862 4.193859 5.202254 2.154723 3.887953 4.668244 1.784120 0.000000 4.966964 2.624134 3.770971 3.414305 3.458846 2.160973 3.918596 2.738652 1.093489 2.161774 4.682646 5.343574 4.633954 5.913495 6.180491 3.687044 6.144705 6.711781 2.347312 3.600882 0.000000 2.554599 6.233968 3.766573 4.639053 2.179068 2.758095 3.457489 2.626824 4.124122 4.974502 1.094624 3.918335 5.945448 2.163015 3.428129 2.783441 3.651028 3.655203 3.711825 2.270658 4.867881 0.000000 7.169793 4.949700 6.919181 2.705831 3.467503 4.679897 2.189305 6.036963 4.900085 4.136049 3.916049 1.092447 2.519931 3.436168 2.160476 6.603932 8.082704 7.537102 6.819904 6.236060 5.965693 5.010600 0.000000 7.813860 3.512237 6.857905 2.135716 4.180883 4.833565 2.825866 6.333505 4.435053 3.209276 5.180597 2.871198 1.104507 5.202911 4.203330 6.880077 8.701061 8.276261 6.851615 6.873118 5.301457 6.191960 2.325650 0.000000 8.081116 3.512926 7.470562 2.136339 4.182919 4.834734 2.826352 6.331839 4.437259 3.211333 5.182952 2.868284 1.104558 5.202750 4.200535 7.222682 9.188111 8.941520 6.793790 6.662940 5.305874 6.197728 2.319535 1.803406 0.000000 8.127768 2.188837 7.033071 2.082076 4.547378 4.738768 3.379846 6.226272 3.906154 2.450372 5.814319 3.956761 1.100464 6.158838 5.360108 7.035291 9.180696 9.041511 6.475921 6.814258 4.536482 6.720686 3.613814 1.799306 1.799492 0.000000 4.760950 7.489669 5.878596 5.350641 3.456945 4.699672 3.944879 5.040153 5.892003 6.244045 2.172471 3.442900 6.230506 1.094570 2.184927 5.120109 5.408527 4.773977 6.127041 4.676241 6.844533 2.494146 4.335945 6.221181 6.220637 7.240176 0.000000 6.717171 6.975731 7.164108 4.621308 3.938327 5.397329 3.444869 6.333218 6.168963 5.913481 3.430749 2.164096 4.910074 2.183437 1.095571 6.640923 7.435838 6.675436 7.335949 6.221368 7.253473 4.334014 2.475859 4.693275 4.688478 6.009285 2.518066 0.000000 2.056741 9.061387 3.767007 8.108085 5.838350 5.596053 7.188903 4.434321 6.738462 7.978182 5.116165 7.791287 9.497329 5.939957 7.251760 3.285822 1.101569 2.199207 4.961558 4.280688 6.935271 4.128863 8.851165 9.626162 9.998854 10.087819 5.775231 8.005109 0.000000 2.123552 8.168265 2.461084 7.524910 5.585650 5.100695 6.839466 4.047325 5.998522 7.215789 5.249566 7.624272 8.887133 6.239324 7.364048 2.583873 1.104142 2.189208 4.412019 4.353030 6.061854 4.467738 8.619195 8.965738 9.557849 9.343974 6.346995 8.213457 1.810175 0.000000 3.447389 9.338282 4.144088 8.145137 6.127346 6.241154 7.186676 5.580360 7.315230 8.263711 5.374686 7.523351 9.339760 5.828989 6.919034 4.200728 2.167688 1.105780 6.302600 5.720374 7.697165 4.728284 8.459226 9.172830 9.935050 10.003627 5.616850 7.497929 2.539921 2.549994 0.000000 2.801727 7.620141 2.862795 6.428699 4.585715 4.723070 5.552738 4.351419 5.716569 6.559307 4.071294 5.987294 7.602146 4.656133 5.596757 3.041490 2.182455 1.102724 5.145182 4.706541 6.179139 3.651594 6.897622 7.432768 8.251052 8.239112 4.744928 6.296107 3.112077 2.515070 1.788497 0.000000 2.732343 8.522121 4.016030 7.045507 4.832919 5.207073 5.917543 4.678876 6.443666 7.339190 3.836752 6.135009 8.248752 4.182676 5.383958 3.628088 2.185459 1.103876 5.596224 4.607333 6.999733 3.173371 7.122172 8.157612 8.698605 9.018031 3.887525 5.959286 2.553528 3.108012 1.789262 1.795912 0.000000 C14H15NO3 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 0 230.15469999999988 AuxInfo=1/0/N:18,13,17,14,15,11,12,9,8,6,5,7,10,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s4s9;s5;s7;s4;s11;s12s14;s1s3s8;s1;s17;s8;s8;s9;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6507524 0.2826205 0.2157453 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= 9591 NPrTT= 49251 LenC2= 8651 LenP2D= 28426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.93D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.515830192667 -821.247243436669 0.268586755998 -821.748972037825 -0.501728601156 -821.800807247908 -0.051835210083 -821.881839186498 -0.081031938590 -821.895019663935 -0.013180477437 -821.895871159679 -0.000851495744 -821.896043128443 -0.000171968764 -821.896060606501 -0.000017478058 -821.896045897783 0.000014708718 -821.896042565360 0.000003332423 -821.896046512813 -0.000003947453 -821.896046507710 0.000000005103 -821.896046562728 -0.000000055018 -821.896046567116 -0.000000004388 -821.896046567516 -0.000000000400 -821.896046567580 -0.000000000064 -821.896046567577 0.000000000003 -821.896046568 18 8.179285525202e+02 -4.475648799159e+03 1.556348782672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139744. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 5.93D+02 1.73D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.28D+02 3.19D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 5.21D-01 6.35D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 1.44D-04 8.33D-04. 73 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 2.68D-08 1.58D-05. 8 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 3.73D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.52D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.967 -21.573 207.312 18.412 -0.421 101.771 359.913 -88.350 474.997 61.950 -22.514 186.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2335.500S 2018-02-28T17:38:47.000+01:00 -18.81537 -18.76958 -18.72914 -14.05782 -10.03975 -9.99977 -9.96868 -9.96404 -9.94495 -9.93287 -9.93144 -9.92984 -9.92255 -9.91923 -9.91875 -9.91545 -9.91510 -9.90046 -1.01513 -0.94663 -0.93923 -0.87943 -0.79316 -0.76469 -0.71802 -0.69331 -0.68770 -0.68223 -0.64293 -0.59633 -0.58710 -0.57168 -0.54291 -0.50945 -0.49550 -0.48288 -0.45944 -0.45242 -0.43461 -0.42843 -0.42346 -0.42184 -0.40650 -0.39967 -0.39632 -0.38933 -0.37274 -0.36560 -0.35982 -0.35754 -0.35213 -0.34518 -0.33905 -0.33550 -0.33095 -0.32161 -0.31054 -0.30267 -0.27760 -0.27310 -0.26557 -0.23671 -0.22412 -0.20428 -0.19642 -0.09030 -0.05740 -0.04482 -0.02782 0.03741 0.04311 0.07127 0.08009 0.08873 0.09464 0.10288 0.10741 0.10986 0.11274 0.12423 0.13080 0.13451 0.13542 0.14916 0.15393 0.15729 0.16121 0.16988 0.17534 0.17781 0.18409 0.18952 0.19448 0.20370 0.20891 0.21795 0.22334 0.22934 0.23602 0.24255 0.25142 0.26166 0.26541 0.26945 0.27695 0.27976 0.29277 0.29637 0.30284 0.30700 0.31813 0.32635 0.33657 0.34521 0.35450 0.35875 0.36609 0.37123 0.37699 0.37893 0.38707 0.39761 0.39849 0.40651 0.41294 0.41849 0.42237 0.43339 0.44494 0.46789 0.47858 0.47921 0.48582 0.50219 0.51101 0.52595 0.52729 0.53991 0.55070 0.57622 0.58214 0.59713 0.61457 0.63995 0.66739 0.68626 0.69552 0.71764 0.72477 0.75387 0.77629 0.79460 0.79730 0.80681 0.82232 0.84922 0.86170 0.87090 0.87253 0.88925 0.90925 0.92271 0.95967 0.96507 0.96769 0.98914 1.00249 1.00953 1.01925 1.03273 1.06394 1.07148 1.07756 1.08286 1.09048 1.11940 1.12646 1.14774 1.17228 1.18422 1.18954 1.20071 1.23884 1.29490 1.34492 1.36032 1.40682 1.49157 1.51097 1.68112 1.71426 1.72325 22.26579 22.43050 22.46902 22.47833 22.52719 22.55867 22.57650 22.60652 22.61447 22.63249 22.67301 22.68910 22.74637 22.77922 31.51645 41.49748 41.53796 41.58049 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 O O O N 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 -0.272831 -0.278890 -0.215795 -0.217423 0.210362 0.468846 0.223469 -0.686247 -0.463887 0.128052 -0.380015 -0.350345 -0.664089 -0.282757 -0.239214 0.277504 -0.267548 -0.657935 0.251650 0.258060 0.254590 0.262941 0.255858 0.236776 0.235114 0.291365 0.232227 0.230577 0.225160 0.237553 0.219448 0.254937 0.222486 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 O N C C C C C C C C C C C C C C -0.272831 -0.278890 -0.215795 -0.217423 0.210362 0.468846 0.223469 -0.176537 -0.209297 0.128052 -0.117075 -0.094487 0.099167 -0.050530 -0.008637 0.277504 0.195164 0.038937 0.00000 -1.11058900e+00 1.90947234e+00 -4.73818381e-01 2.02966706e+02 -2.15728418e+01 2.07311758e+02 1.84120474e+01 -4.21332538e-01 1.01770758e+02 -4.5812 -0.0005 0.0005 0.0006 6.7881 8.9405 17.5395 37.3436 52.2517 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1834 37.3242 52.2319 70.4815 84.7778 117.2306 128.5029 176.1384 201.5186 220.3533 236.3791 240.6505 293.2978 307.0825 325.4155 342.6669 384.7823 419.8901 431.3618 442.3929 472.7181 504.7257 529.9545 576.2689 596.1310 601.8932 658.9184 687.7537 701.3195 722.9198 763.0245 763.8983 785.6862 806.2389 814.2583 865.0487 879.0930 898.2998 909.6926 951.8767 955.7895 985.1155 1014.3894 1041.6456 1049.1938 1080.4082 1092.2639 1101.4731 1121.7828 1144.4561 1156.5715 1167.7319 1183.6750 1209.1877 1226.7351 1266.6031 1278.3063 1303.0257 1307.9647 1324.3564 1354.7274 1381.5102 1393.4849 1403.2441 1422.8765 1448.2660 1456.6838 1458.1150 1464.8716 1474.2167 1484.2136 1498.9737 1501.6084 1560.3113 1569.5186 1619.8164 1644.0770 1652.3236 2987.4473 2993.5417 3023.7859 3030.5986 3074.8921 3087.4668 3087.7763 3094.5772 3116.8602 3120.1816 3134.8236 3147.8005 3165.4324 3172.4318 3179.3551 4.7916 4.2847 4.1623 3.2650 5.4744 3.9614 3.7757 3.4283 2.0396 2.5012 2.1833 1.3334 3.3166 2.7026 4.3673 3.1413 4.3144 4.2701 3.5078 4.2716 5.0120 5.2835 3.3763 4.7241 4.9971 4.3281 5.5017 3.6844 4.9645 4.2016 1.3395 3.7397 4.0675 2.0757 1.8119 1.5943 1.8960 2.9491 2.5232 1.3746 2.1488 1.3187 2.9158 4.2638 2.5681 3.1457 2.6189 2.2945 1.3155 1.7361 1.6608 2.3721 1.0989 1.3870 1.8258 1.9260 1.1200 1.6252 1.7542 2.9244 1.2816 2.9859 1.2284 3.8183 1.4129 2.5136 1.1002 1.0905 1.0441 1.1674 1.0517 1.0523 2.3895 7.1223 7.3007 6.1595 8.0816 9.1987 1.0343 1.0361 1.0596 1.0597 1.1024 1.1015 1.0979 1.1028 1.0989 1.1061 1.0859 1.0904 1.0965 1.0928 1.0966 0.0008 0.0035 0.0067 0.0096 0.0232 0.0321 0.0367 0.0627 0.0488 0.0716 0.0719 0.0455 0.1681 0.1502 0.2725 0.2173 0.3764 0.4436 0.3846 0.4926 0.6599 0.7930 0.5587 0.9243 1.0463 0.9238 1.4074 1.0268 1.4387 1.2937 0.4595 1.2858 1.4794 0.7950 0.7078 0.7029 0.8633 1.4021 1.2302 0.7338 1.1566 0.7540 1.7677 2.7257 1.6656 2.1634 1.8409 1.6401 0.9754 1.3398 1.3089 1.9058 0.9071 1.1948 1.6188 1.8205 1.0783 1.6258 1.7682 3.0220 1.3858 3.3576 1.4054 4.4298 1.6853 3.1063 1.3755 1.3660 1.3201 1.4948 1.3650 1.3930 3.1745 10.2163 10.5962 9.5220 12.8704 14.7968 5.4390 5.4706 5.7080 5.7343 6.1413 6.1867 6.1677 6.2225 6.2902 6.3447 6.2871 6.3656 6.4732 6.4802 6.5308 0.6555 0.3042 0.8732 1.2461 2.3895 1.8436 1.0869 0.6896 4.2472 3.8645 0.6617 2.5477 1.0735 8.9939 0.9175 1.3712 10.3434 4.5333 3.3314 6.3789 3.4705 9.5499 3.8122 3.6526 6.0974 1.4859 3.3249 1.0879 4.1796 16.1982 98.8043 1.1343 0.8243 4.3227 4.2432 4.1310 27.7598 5.8639 11.9277 3.7635 4.2730 0.1028 68.6300 1.3688 21.8524 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