Gaussian 09 GINC-KIMIK2033 CBGUSER 000274545 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,8,9,10,12,7,5,6,11,4,3,2,1/E:(3,4)/CRV:2.2,6.2/rA:37ONCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s7;s1s6;s3;s10;s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13236.inp" -scrdir="/scratch/" chk=000274545.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 000274545 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 11 36 3 5 6 4 12 15 8 9 16 7 17 18 11 19 20 10 21 22 23 24 25 26 27 28 13 29 30 31 32 14 33 34 35 37 1.4346 0.9751 1.5021 1.5016 1.4949 1.5645 1.458 1.1322 1.5322 1.531 1.1197 1.5383 1.1122 1.1125 1.5393 1.109 1.1151 1.5342 1.1095 1.1069 1.0959 1.0963 1.0952 1.0948 1.0945 1.0989 1.5265 1.1067 1.1101 1.1067 1.1025 1.2048 1.0957 1.0959 1.0956 1.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 11 3 3 5 2 2 2 4 4 12 3 3 3 8 8 9 2 2 2 7 7 17 2 2 2 11 11 19 5 5 5 10 10 21 4 4 4 23 23 24 4 4 4 26 26 27 7 7 7 13 13 29 1 1 1 6 6 31 10 10 10 33 33 34 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 36 5 6 6 4 12 15 12 15 15 8 9 16 9 16 16 7 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 110.8376 111.9512 113.0386 111.2239 109.8473 112.6976 106.5007 111.3495 107.7459 108.4525 110.2991 110.2867 108.2547 110.4739 108.7375 108.729 110.9804 108.1121 112.3598 109.2146 109.4616 106.5665 107.364 113.7097 110.6252 110.8664 108.7205 105.493 112.286 109.9664 108.8491 109.5836 110.0741 105.879 110.8914 111.797 111.9746 107.2552 107.2184 107.4522 111.9832 111.2528 110.9442 107.7052 107.0209 107.7196 111.8043 109.9794 109.1819 109.9238 110.104 105.6623 109.7098 103.068 109.653 111.8195 112.7164 109.4339 111.6436 111.0758 111.7469 107.3149 107.4378 107.3871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 3 12 3 12 12 14 12 14 14 37 14 37 18 36 18 36 -1 -1 -2 -2 179.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2728 180.103 179.8061 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 36 36 36 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 12 12 12 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 8 8 8 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 29 29 29 30 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 6 31 32 4 12 15 4 12 15 7 17 18 7 17 18 11 19 20 11 19 20 8 9 16 8 9 16 8 9 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 21 22 10 21 22 10 21 22 1 31 32 1 31 32 1 31 32 13 29 30 13 29 30 13 29 30 33 34 35 33 34 35 33 34 35 65.2952 -175.465 -59.004 -164.3872 70.827 -47.9712 69.0619 -55.7239 -174.5221 69.7065 -170.5395 -53.2215 -162.7646 -43.0106 74.3074 -142.5233 94.457 -24.034 90.5403 -32.4793 -150.9703 -177.9079 59.7932 -59.0486 -52.3483 -174.6472 66.511 66.4618 -55.8371 -174.6789 -178.3219 62.0353 -58.607 -56.1332 -175.7761 63.5817 63.1137 -56.5292 -177.1714 63.8716 -175.5375 -55.6343 -58.3243 62.2666 -177.8302 -177.5763 -56.9854 62.9177 65.5623 -56.7345 -172.3053 -53.5315 -175.8283 68.6009 -169.8526 67.8506 -47.7202 177.7986 64.0864 -59.7032 -57.4464 -171.1586 65.0518 58.0857 -55.6265 -179.4161 179.1998 56.7895 -58.7173 -58.2866 179.3031 63.7963 57.766 -64.6443 179.8489 60.1728 179.9136 -60.1845 -177.3851 -57.6443 62.2576 -61.3797 58.3612 178.2631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 8515 NPrTT= 41979 LenC2= 8027 LenP2D= 26412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00247 0.00263 0.00305 0.00313 0.00346 0.00402 0.00420 0.00534 0.00650 0.00984 0.01594 0.02889 0.03237 0.03435 0.03519 0.03650 0.04097 0.04290 0.04731 0.04758 0.04797 0.04817 0.04873 0.05228 0.05298 0.05385 0.05438 0.05491 0.05530 0.05547 0.05594 0.05603 0.05640 0.05893 0.07396 0.07899 0.08367 0.08552 0.09144 0.09457 0.10228 0.11679 0.12231 0.12376 0.12662 0.13006 0.13855 0.15122 0.15945 0.15997 0.16000 0.16000 0.16002 0.16003 0.16019 0.16051 0.16146 0.16696 0.16903 0.18420 0.18889 0.19751 0.20920 0.21858 0.21973 0.22539 0.24005 0.24662 0.27476 0.28547 0.28762 0.29084 0.29324 0.29447 0.29820 0.30428 0.31391 0.31719 0.32182 0.32364 0.32433 0.32556 0.32719 0.32762 0.32929 0.32961 0.32981 0.33255 0.33442 0.33690 0.34128 0.34137 0.34141 0.34166 0.34203 0.34240 0.34265 0.34511 0.35242 0.37246 0.41754 0.43154 0.52274 1.03289 RFO step: Lambda=-2.80184003D-07. 1 2 3 0.00172212 0.00000171 0.00000000 0.00000140 0.00000008 0.00000008 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 R36 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 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.78195 1.87243 2.82691 2.81985 2.80541 2.96093 2.82059 2.09573 2.92225 2.91829 2.09515 2.91915 2.09156 2.11124 2.91666 2.11425 2.08490 2.91888 2.09653 2.09721 2.08873 2.08639 2.09311 2.09352 2.08894 2.08428 2.91695 2.09722 2.09056 2.08090 2.09911 2.33407 2.09153 2.08919 2.09172 2.03121 1.89979 1.97543 2.00053 1.96734 1.97135 1.94472 1.85607 1.96034 1.84707 1.87574 1.93076 1.92786 1.88739 1.93619 1.88410 1.89598 1.98813 1.87179 1.93324 1.88844 1.91674 1.85998 1.94328 1.94948 1.91786 1.91250 1.88598 1.85149 1.98544 1.92433 1.88270 1.90749 1.91253 1.84602 1.92444 1.95005 1.93363 1.88840 1.87900 1.88612 1.93227 1.92898 1.93678 1.88047 1.88322 1.90050 1.96787 1.90376 1.89735 1.91186 1.92291 1.85665 1.94560 1.83034 1.93595 1.92305 1.93501 1.89045 1.93714 1.94457 1.94165 1.87988 1.87717 1.88049 3.06873 3.16104 3.09336 3.12231 1.05133 3.13199 -1.11410 -2.75268 1.30469 -0.73420 1.24093 -0.98488 -3.02377 1.29592 -2.89820 -0.87508 -2.68134 -0.59227 1.43085 -2.51852 1.62027 -0.42961 1.47120 -0.67320 -2.72308 3.12576 0.97512 -1.09752 -0.93985 -3.09049 1.12006 1.10191 -1.04873 -3.12137 3.13062 1.02988 -1.07424 -1.00676 -3.10750 1.07157 1.06870 -1.03203 -3.13616 1.14080 -3.06018 -0.94991 -1.00668 1.07552 -3.09739 -3.07498 -0.99277 1.11750 1.10554 -1.04427 -3.05222 -0.97409 -3.12390 1.15134 -2.99781 1.13556 -0.87238 -3.13156 1.12698 -0.96560 -0.96610 -2.99075 1.19986 1.04391 -0.98074 -3.07332 -3.12356 1.03162 -0.98604 -0.96458 -3.09259 1.17294 1.05083 -1.07718 -3.09484 1.05200 -3.13627 -1.03754 -3.10776 -1.01285 1.08588 -1.07112 1.02380 3.12253 0.00001 0.00011 0.00006 0.00011 0.00011 0.00000 -0.00008 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00015 -0.00001 -0.00003 -0.00002 -0.00009 -0.00003 -0.00005 0.00003 0.00001 -0.00004 -0.00004 0.00001 0.00008 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00009 0.00003 0.00001 0.00002 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 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-0.00013 0.00023 0.00020 0.00004 -0.00022 -0.00001 0.00000 0.00020 -0.00001 -0.00001 0.00042 0.00005 -0.00012 -0.00013 -0.00019 0.00002 -0.00004 -0.00004 0.00005 -0.00006 0.00007 -0.00058 -0.00045 -0.00009 -0.00045 -0.00172 -0.00162 -0.00158 -0.00012 -0.00026 -0.00018 0.00034 0.00020 0.00027 -0.00035 -0.00039 -0.00033 -0.00073 -0.00077 -0.00072 0.00009 0.00024 -0.00005 0.00061 0.00076 0.00047 -0.00077 -0.00093 -0.00067 -0.00093 -0.00110 -0.00084 -0.00062 -0.00079 -0.00053 0.00020 0.00004 0.00021 0.00022 0.00007 0.00024 0.00031 0.00015 0.00032 -0.00008 -0.00035 -0.00023 -0.00019 -0.00046 -0.00034 -0.00041 -0.00068 -0.00056 -0.00202 -0.00247 -0.00244 -0.00201 -0.00246 -0.00243 -0.00224 -0.00269 -0.00266 0.00103 0.00060 0.00099 0.00083 0.00040 0.00079 0.00129 0.00086 0.00125 -0.00083 -0.00071 -0.00056 -0.00030 -0.00017 -0.00003 -0.00045 -0.00032 -0.00018 -0.00029 -0.00024 -0.00021 -0.00055 -0.00050 -0.00047 -0.00045 -0.00040 -0.00037 2.78187 1.87261 2.82725 2.82030 2.80587 2.96102 2.82022 2.09582 2.92229 2.91818 2.09516 2.91907 2.09148 2.11120 2.91657 2.11422 2.08485 2.91887 2.09647 2.09724 2.08871 2.08631 2.09307 2.09356 2.08890 2.08418 2.91691 2.09721 2.09044 2.08094 2.09911 2.33396 2.09151 2.08914 2.09170 2.03107 1.89969 1.97516 2.00052 1.96722 1.97098 1.94456 1.85605 1.96076 1.84719 1.87576 1.93082 1.92777 1.88720 1.93634 1.88425 1.89591 1.98818 1.87179 1.93297 1.88838 1.91686 1.86015 1.94277 1.94951 1.91781 1.91266 1.88616 1.85173 1.98536 1.92468 1.88256 1.90768 1.91232 1.84591 1.92450 1.94988 1.93366 1.88858 1.87896 1.88606 1.93218 1.92890 1.93667 1.88033 1.88345 1.90070 1.96791 1.90354 1.89734 1.91186 1.92311 1.85664 1.94559 1.83075 1.93600 1.92293 1.93488 1.89026 1.93717 1.94452 1.94161 1.87993 1.87712 1.88055 3.06815 3.16059 3.09327 3.12186 1.04961 3.13037 -1.11568 -2.75280 1.30443 -0.73439 1.24127 -0.98468 -3.02350 1.29558 -2.89859 -0.87541 -2.68207 -0.59305 1.43013 -2.51843 1.62051 -0.42966 1.47181 -0.67244 -2.72261 3.12499 0.97419 -1.09819 -0.94078 -3.09158 1.11922 1.10129 -1.04951 -3.12190 3.13081 1.02992 -1.07403 -1.00654 -3.10743 1.07180 1.06901 -1.03188 -3.13583 1.14072 -3.06054 -0.95014 -1.00687 1.07505 -3.09774 -3.07538 -0.99346 1.11694 1.10352 -1.04674 -3.05466 -0.97610 -3.12636 1.14891 -3.00005 1.13287 -0.87504 -3.13053 1.12758 -0.96460 -0.96527 -2.99035 1.20066 1.04520 -0.97988 -3.07206 -3.12439 1.03092 -0.98660 -0.96488 -3.09276 1.17291 1.05038 -1.07750 -3.09502 1.05170 -3.13652 -1.03776 -3.10831 -1.01335 1.08542 -1.07157 1.02340 3.12216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000027 0.008989 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.318388e-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 R36 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 11 36 3 5 6 4 12 15 8 9 16 7 17 18 11 19 20 10 21 22 23 24 25 26 27 28 13 29 30 31 32 14 33 34 35 37 1.4721 0.9908 1.4959 1.4922 1.4846 1.5669 1.4926 1.109 1.5464 1.5443 1.1087 1.5447 1.1068 1.1172 1.5434 1.1188 1.1033 1.5446 1.1094 1.1098 1.1053 1.1041 1.1076 1.1078 1.1054 1.103 1.5436 1.1098 1.1063 1.1012 1.1108 1.2351 1.1068 1.1056 1.1069 1.0749 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 3 3 5 2 2 2 4 4 12 3 3 3 8 8 9 2 2 2 7 7 17 2 2 2 11 11 19 5 5 5 10 10 21 4 4 4 23 23 24 4 4 4 26 26 27 7 7 7 13 13 29 1 1 1 6 6 31 10 10 10 33 33 34 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 36 5 6 6 4 12 15 12 15 15 8 9 16 9 16 16 7 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 108.8497 113.1837 114.6219 112.7205 112.9498 111.424 106.3451 112.3194 105.8291 107.4722 110.6246 110.4582 108.1397 110.9354 107.9511 108.6319 113.9113 107.2459 110.7665 108.1998 109.8209 106.5691 111.3416 111.6968 109.8852 109.5782 108.0589 106.0828 113.7576 110.2562 107.8707 109.2914 109.5799 105.7694 110.2625 111.7296 110.7887 108.1972 107.6585 108.0667 110.7108 110.5223 110.9693 107.7428 107.9005 108.8909 112.7509 109.0773 108.7103 109.5416 110.1744 106.3782 111.4749 104.8706 110.9217 110.1824 110.8679 108.3147 110.9902 111.4155 111.2482 107.7094 107.554 107.7439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A65 A66 A67 3 12 3 12 14 12 14 37 14 18 36 18 -1 -1 -2 175.8254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1143 177.2363 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 36 36 36 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 12 12 12 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 8 8 8 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 29 29 29 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 6 31 32 4 12 15 4 12 15 7 17 18 7 17 18 11 19 20 11 19 20 8 9 16 8 9 16 8 9 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 21 22 10 21 22 10 21 22 1 31 32 1 31 32 1 31 32 13 29 30 13 29 30 13 29 30 33 34 35 33 34 35 33 34 60.2367 179.4496 -63.8333 -157.717 74.7532 -42.0667 71.1003 -56.4295 -173.2494 74.2509 -166.0546 -50.1384 -153.6293 -33.9348 81.9814 -144.3007 92.8347 -24.6149 84.2933 -38.5713 -156.021 179.0928 55.8703 -62.8834 -53.8494 -177.0718 64.1744 63.1347 -60.0877 -178.8415 179.3711 59.0077 -61.5495 -57.6832 -178.0466 61.3962 61.2321 -59.1312 -179.6885 65.363 -175.3356 -54.4259 -57.6787 61.6227 -177.4676 -176.1832 -56.8818 64.0279 63.3425 -59.8325 -174.8792 -55.8114 -178.9864 65.9669 -171.7621 65.0629 -49.9838 -179.4249 64.5713 -55.3246 -55.3533 -171.3571 68.747 59.8116 -56.1922 -176.0881 -178.9667 59.1076 -56.4958 -55.2664 -177.1921 67.2045 60.2079 -61.7178 -177.3212 60.275 -179.6952 -59.4468 -178.0617 -58.0319 62.2164 -61.3706 58.6592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 174.13449999999995 AuxInfo=1/0/N:13,14,8,9,10,12,7,5,6,11,4,3,2,1/E:(3,4)/CRV:2.2,6.2/rA:37ONCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s7;s1s6;s3;s10;s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.715907 0.000000 4.828238 1.502138 0.000000 4.945438 2.509956 1.564504 0.000000 4.464332 1.501579 2.489479 3.845128 0.000000 2.432496 1.494904 2.499751 3.076822 2.472795 0.000000 5.715369 2.505076 3.073858 4.321205 1.538347 3.815093 0.000000 6.339274 3.861455 2.541341 1.532170 5.018722 4.440993 5.334266 0.000000 5.204010 2.967259 2.540208 1.531016 4.218567 3.720790 4.325924 2.516459 0.000000 5.706911 3.065633 3.852140 4.695599 2.551552 4.271782 1.534218 5.849429 4.194945 0.000000 1.434579 2.444945 3.708815 3.985264 3.224277 1.539321 4.352511 5.476376 4.112487 4.303225 0.000000 5.289524 2.464189 1.457963 2.496826 3.068295 2.939159 3.896732 2.902612 3.832190 4.995159 4.426353 0.000000 7.191540 4.457678 4.956986 5.699662 3.908530 5.754143 2.534546 6.637871 5.012054 1.526524 5.788433 6.095211 0.000000 5.916991 3.520678 2.662673 3.553165 3.897247 3.713620 4.798742 3.653981 4.974991 6.034310 5.251908 1.204793 7.116091 0.000000 5.748850 2.122357 1.132200 2.193020 2.604237 3.441822 2.585037 2.819444 2.727920 3.416232 4.502353 2.110093 4.250746 3.204407 0.000000 4.232228 2.731912 2.190613 1.119678 4.191826 2.705091 4.968776 2.168731 2.167614 5.308538 3.540307 2.794024 6.467843 3.683004 3.112213 0.000000 4.006207 2.128374 3.430223 4.632537 1.112163 2.570981 2.174753 5.932994 4.879425 2.743549 2.870934 3.979508 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4.628740 5.453511 2.824093 4.290865 2.176699 6.746328 4.921839 1.109801 3.973213 5.726255 2.181819 6.697066 4.444541 5.908731 2.564030 3.796684 4.754308 5.233548 3.092086 2.519750 7.451781 7.346719 6.676586 4.817663 5.828620 4.103243 0.000000 5.192614 2.767280 3.552100 4.018484 2.796582 3.826045 2.169318 5.257810 3.243989 1.106278 3.746510 4.913509 2.187319 6.057112 3.329445 4.590895 3.076871 3.844845 4.608995 4.496576 2.545387 3.088578 5.856377 6.005843 5.176833 3.082542 4.126925 2.503720 1.774232 0.000000 2.052276 2.796843 3.885880 3.893732 3.756701 2.183456 4.575425 5.420547 3.670591 4.213324 1.101167 4.835508 5.594314 5.751537 4.612615 3.518844 3.527024 4.630434 3.100905 2.468579 5.120289 5.466480 5.787922 5.902212 6.017012 4.486522 4.132823 2.746753 4.059025 3.482429 0.000000 2.137517 2.739274 4.195799 4.817808 2.954593 2.199427 3.873392 6.336679 4.772330 3.669550 1.110804 4.953128 5.148951 5.729486 4.774756 4.642728 2.252860 3.784192 2.598072 3.090871 4.720862 4.485421 6.941264 6.696415 6.779379 5.346355 5.500173 3.845162 3.170560 3.407488 1.793095 0.000000 7.692498 4.703499 4.954761 5.491966 4.278146 6.048699 2.841733 6.229634 4.695914 2.198087 6.232035 6.169557 1.106791 7.240948 4.167495 6.382400 4.789628 4.974257 6.676691 6.690432 2.593540 3.197873 6.855267 7.008036 5.684688 3.922072 5.512604 4.431583 3.108678 2.550990 6.023867 5.805350 0.000000 7.392688 5.206065 5.866089 6.326624 4.782743 6.288117 3.534869 7.334143 5.336996 2.202520 6.028585 7.168299 1.105551 8.266990 5.332582 7.023937 4.913717 5.680683 6.951732 7.026342 3.801028 3.831420 7.871438 8.158535 6.981121 4.806306 6.049155 4.738970 2.527576 2.539499 5.744601 5.421719 1.786519 0.000000 7.753748 5.161263 5.773702 6.617270 4.288749 6.350889 2.839261 7.530572 5.986330 2.201426 6.371535 6.829329 1.106892 7.776885 5.100211 7.389900 4.469784 4.926442 6.772672 7.205800 3.125441 2.637265 8.264302 8.186278 7.079597 5.401120 6.888631 5.503658 2.552625 3.113876 6.378702 5.669068 1.785830 1.786993 0.000000 0.990845 4.041713 5.180139 5.658513 4.520057 2.676183 5.848071 7.036145 6.074109 5.986586 2.022755 5.378523 7.507990 5.755101 6.076971 5.054446 3.894501 4.905890 2.474478 3.020648 6.578877 6.395971 7.561704 7.093834 7.749235 6.898928 6.620273 5.353023 5.550391 5.671832 2.883225 2.426761 8.081370 7.836686 7.994431 0.000000 6.553348 4.511314 3.799903 4.664929 4.809433 4.539284 5.901006 4.681674 6.127712 7.185794 6.054979 2.309808 8.345613 1.074870 4.279780 4.661821 5.441464 4.036100 4.078647 4.338387 5.687069 6.285450 5.584099 3.867173 5.045954 6.465543 6.846300 6.438367 7.617929 7.084952 6.642971 6.537187 8.215557 9.259105 8.670743 6.282687 0.000000 0.5632960 0.4733814 0.3636135 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= 182 183 183 183 183 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8515 NPrTT= 41979 LenC2= 8002 LenP2D= 26246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.27D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -599.753931208425 -599.866067384941 -0.112136176516 -600.106835350798 -0.240767965857 -600.112856008549 -0.006020657751 -600.116654418396 -0.003798409847 -600.116821052282 -0.000166633887 -600.116826574237 -0.000005521955 -600.116828926979 -0.000002352742 -600.116743895282 0.000085031697 -600.116743949145 -0.000000053862 -600.116743989783 -0.000000040638 -600.116744079037 -0.000000089254 -600.116744090727 -0.000000011690 -600.116744090941 -0.000000000214 -600.116744090954 -0.000000000013 -600.116744090943 0.000000000011 -600.116744091 16 5.973825266681e+02 -3.308900131733e+03 1.154712457848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.17675726e-01 -1.55554483e-03 -7.22082880e-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 36 37 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022321457 0.009898729 0.013472542 0.003474305 0.001084047 -0.016186327 -0.011881622 0.002064500 0.015004683 0.000077825 -0.000720777 -0.000421031 -0.001272966 -0.000701295 0.003415968 -0.006599980 -0.005897389 0.013279595 0.001644262 0.003349979 -0.001601483 0.006338080 -0.003060153 -0.000734651 0.000744700 0.008583761 0.003209742 0.003262266 -0.001889928 0.004261422 0.001524686 -0.006176447 0.002717234 -0.022203472 0.008745318 0.033211158 -0.002916597 0.001736955 0.004384528 0.011309001 -0.004098716 -0.020382811 0.014504875 0.002800785 0.002910197 -0.006306884 -0.004098591 -0.001022680 -0.000182819 -0.003593604 0.001057808 0.003560860 -0.001604473 -0.001695030 -0.001912471 0.001968193 -0.004335036 -0.006000850 0.005887172 -0.000661163 -0.001826960 0.001531434 -0.000675281 -0.000888550 0.001016194 -0.000781126 0.002313308 -0.001806967 0.005882118 0.002881806 -0.000752077 -0.004298932 -0.007727915 -0.001835059 -0.001024890 -0.006630278 -0.004953350 -0.001889018 0.003735548 -0.003636707 0.005240399 -0.000311207 0.003218751 -0.000419783 -0.000046705 0.001673472 -0.001603793 -0.000808232 0.000361991 -0.002474487 -0.005030995 -0.002473007 -0.005544167 -0.008102768 -0.001381139 -0.001439123 0.000001993 -0.007118739 -0.000136062 -0.002744133 0.002150554 0.005818063 -0.004018089 0.002569555 -0.005538741 0.002480797 0.005693290 -0.011182375 0.017237725 -0.008536261 -0.029817470 0.033211158 0.007710350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -600.127060729977 -600.127105991238 -0.000045261261 -600.127296780485 -0.000190789247 -600.127289076863 0.000007703622 -600.127297587305 -0.000008510442 -600.127297851748 -0.000000264444 -600.127297866475 -0.000000014727 -600.127297870528 -0.000000004052 -600.127297870551 -0.000000000023 -600.127297870583 -0.000000000032 -600.127297871 10 5.968494119526e+02 -3.287224221382e+03 1.144145441484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 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 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 -18.756382 -13.996873 -9.951605 -9.937952 -9.919823 -9.919568 -9.909777 -9.907769 -9.901475 -9.891787 -9.885677 -9.880261 -9.879329 -9.877215 -0.921882 -0.845848 -0.734560 -0.711380 -0.683104 -0.666981 -0.643330 -0.610623 -0.604744 -0.567573 -0.538678 -0.514901 -0.510922 -0.475162 -0.454564 -0.438370 -0.424817 -0.418595 -0.406983 -0.391968 -0.389635 -0.372800 -0.368183 -0.358013 -0.350288 -0.341831 -0.331829 -0.329533 -0.319536 -0.313116 -0.298955 -0.291693 -0.291484 -0.284869 -0.280916 -0.276919 -0.270196 -0.241989 -0.234761 -0.217580 -0.171031 0.000110 0.006807 0.039538 0.073058 0.079530 0.083481 0.088057 0.100292 0.103407 0.106837 0.111475 0.120721 0.125226 0.133390 0.137100 0.141509 0.146252 0.154875 0.156250 0.164156 0.167714 0.173817 0.179356 0.183657 0.187792 0.191596 0.192655 0.196721 0.202148 0.205152 0.213376 0.221346 0.222789 0.228577 0.238657 0.245273 0.250594 0.258561 0.262908 0.280456 0.287867 0.289729 0.300309 0.306329 0.313612 0.317816 0.323722 0.332836 0.347516 0.352103 0.358118 0.362295 0.382551 0.388818 0.392641 0.404370 0.409494 0.419144 0.438273 0.453925 0.458913 0.469836 0.484448 0.486556 0.498853 0.517873 0.545187 0.556300 0.571587 0.602120 0.608421 0.619725 0.648003 0.663674 0.691915 0.753303 0.810806 0.834850 0.847544 0.853646 0.870190 0.885182 0.895417 0.905412 0.936276 0.951349 0.962995 0.975647 0.981478 0.998656 1.007108 1.033894 1.040076 1.043486 1.063730 1.078806 1.087984 1.096248 1.105631 1.122556 1.131715 1.147879 1.157014 1.174031 1.188927 1.201698 1.205981 1.257803 1.277426 1.300049 1.320249 1.377746 1.382090 1.465537 1.473633 1.543436 1.662205 22.392297 22.505480 22.515947 22.558368 22.595495 22.629185 22.648654 22.655689 22.673398 22.681974 22.683139 22.769693 31.561100 41.483207 29.119165 22.048976 15.958525 15.959487 15.957968 15.957529 15.951245 15.959142 15.955529 15.957838 15.958732 15.956730 15.957746 15.956737 2.538720 1.706380 1.421914 1.381294 1.628496 1.573339 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-0.13171 0.02656 -0.00059 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13238 0.85948 0.94832 0.90758 1.09959 1.23634 1.09453 0.37007 0.45145 0.33593 1.15939 0.83087 0.82241 0.80141 0.95218 0.88335 1.17035 0.10567 0.05651 0.36346 1.17438 0.81396 0.73412 0.62656 0.92806 0.80666 0.86399 0.13539 0.00813 0.05402 1.17437 0.81410 0.72700 0.55147 0.89899 0.86277 0.83790 0.13657 0.02458 0.04521 1.17435 0.81412 0.73117 0.65207 0.84535 0.90905 0.86940 0.05623 0.16790 0.16093 1.17434 0.81419 0.73493 0.62873 0.83333 0.88331 0.91767 0.13591 0.11454 0.14471 1.17431 0.81421 0.72574 0.61836 0.86451 0.90464 0.88376 0.08145 0.18981 0.11697 1.17425 0.81429 0.72336 0.70487 0.91949 0.85937 0.92609 0.22810 0.13506 0.22491 1.17425 0.81430 0.72491 0.69711 0.89226 0.93240 0.87989 0.18049 0.23429 0.17675 1.17430 0.81429 0.72467 0.60386 0.87211 0.90156 0.88019 0.06714 0.16694 0.12567 1.17445 0.81418 0.74714 0.59806 0.76882 0.85369 0.94911 0.08447 0.13198 0.20059 1.17460 0.81381 0.76312 0.29770 0.82577 0.79337 0.90230 0.07201 0.15611 -0.02615 1.17426 0.81436 0.72470 0.68782 0.87247 0.91208 0.91470 0.14323 0.22578 0.22382 1.17452 0.81406 0.73943 0.56821 0.84737 0.79173 0.91832 0.24209 0.26023 0.18752 0.51231 0.27398 0.51741 0.27686 0.51703 0.28808 0.51213 0.26813 0.51196 0.29321 0.51514 0.25354 0.51481 0.29669 0.51223 0.29187 0.51064 0.27447 0.51005 0.24917 0.50992 0.28899 0.50989 0.29360 0.51093 0.27561 0.50938 0.25091 0.51395 0.30124 0.51306 0.26214 0.51636 0.25749 0.51604 0.29923 0.51081 0.28141 0.51111 0.27162 0.51085 0.28357 0.49104 0.17784 0.49954 0.21926 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 36 37 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.435658 -0.145605 -0.145263 -0.072955 -0.380569 -0.381658 -0.373765 -0.709794 -0.706650 -0.330741 -0.322490 0.227354 -0.693224 -0.543486 0.213714 0.205726 0.194896 0.219739 0.194834 0.231323 0.188498 0.195899 0.214891 0.240776 0.201091 0.196512 0.213459 0.239705 0.184818 0.224795 0.226151 0.184724 0.207784 0.217272 0.205574 0.331124 0.281195 0.00000 -4.60819373e-01 -1.22720258e-01 -6.91202260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1713 -0.3119 -1.7569 2.1344 -91.9517 -89.8612 -88.2214 -3.5736 -5.7768 -7.7451 -1.9402 0.1502 1.7900 -3.5736 -5.7768 -7.7451 1.8655 15.1521 -20.9437 -6.8528 -8.8543 -28.1396 12.3692 -6.3733 -23.5942 -15.9401 -2206.9509 -1891.2072 -886.5880 106.5128 38.3266 134.5562 -137.6545 35.5497 -16.3363 -675.4893 -487.1353 -478.5938 -61.1349 -38.2942 -7.8552 0 -600.1272979 9.689E-9 4.368E-5 -1.4425254,0.1116797,1.3308458,-2.6568811,-4.2948811,-5.7583113 C01 [X(C12H23N1O1)] -0.4608194 -0.1227203 -0.6912023 @ -0.000016777 0.000001698 0.000095622 0.000027754 0.000001402 0.000107254 0.000079890 -0.000115700 -0.000046775 -0.000040587 0.000018364 0.000032495 -0.000118743 0.000074935 -0.000074730 0.000189198 0.000092011 -0.000029350 0.000071302 -0.000055328 0.000029694 0.000035734 -0.000068466 -0.000002248 -0.000010039 0.000109360 0.000044529 -0.000000429 -0.000027420 0.000068507 -0.000015189 -0.000017821 -0.000013301 0.000029457 0.000015410 -0.000077092 -0.000030027 0.000010492 0.000016971 -0.000054249 0.000007994 0.000037602 -0.000027280 -0.000013568 -0.000030976 0.000004703 0.000017988 -0.000002411 -0.000015972 -0.000026933 -0.000008940 0.000017370 -0.000022020 0.000025034 -0.000008346 0.000004671 0.000007391 -0.000033734 -0.000006602 -0.000000184 -0.000025155 0.000022195 -0.000025709 -0.000014489 0.000019813 -0.000002797 -0.000019902 0.000008771 -0.000002134 -0.000029394 0.000034406 0.000011017 0.000018836 0.000004395 0.000002160 0.000011547 -0.000035708 0.000000657 -0.000012116 -0.000020099 -0.000028292 0.000028376 -0.000038356 -0.000032015 -0.000000107 -0.000004364 -0.000024909 -0.000016684 0.000019311 -0.000039111 -0.000035244 -0.000018586 0.000004479 -0.000009547 -0.000013641 0.000019330 -0.000000139 0.000009387 -0.000013433 0.000018548 -0.000012279 -0.000021269 0.000014820 -0.000012644 0.000003519 0.000021574 0.000013220 -0.000114177 -0.000034961 0.000023713 0.000083592 174.13449999999995 AuxInfo=1/0/N:13,14,8,9,10,12,7,5,6,11,4,3,2,1/E:(3,4)/CRV:2.2,6.2/rA:37ONCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s7;s1s6;s3;s10;s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000274545 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,8,9,10,12,7,5,6,11,4,3,2,1/E:(3,4)/CRV:2.2,6.2/rA:37ONCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s7;s1s6;s3;s10;s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13959.inp" -scrdir="/scratch/" chk=000274545-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 000274545 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000346 0.000087 0.099484 0.028503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.263220e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.1020496554 186 428 186 55 55 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 37 37 37 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 0 0 174.13449999999995 AuxInfo=1/0/N:13,14,8,9,10,12,7,5,6,11,4,3,2,1/E:(3,4)/CRV:2.2,6.2/rA:37ONCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s7;s1s6;s3;s10;s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.802034 0.000000 4.927840 1.495935 0.000000 5.183681 2.553578 1.566856 0.000000 4.506168 1.492203 2.494407 3.858174 0.000000 2.492593 1.484560 2.508434 3.173246 2.478270 0.000000 5.713935 2.545879 3.187506 4.375714 1.544745 3.818342 0.000000 6.613885 3.904010 2.559940 1.546385 5.023771 4.562286 5.392832 0.000000 5.422423 2.998367 2.555650 1.544291 4.188478 3.771170 4.301306 2.546120 0.000000 5.663224 3.132424 3.979031 4.762776 2.587382 4.245505 1.544605 5.927605 4.190500 0.000000 1.472146 2.500766 3.770623 4.155087 3.231978 1.543428 4.318144 5.665791 4.257401 4.236998 0.000000 5.354394 2.469170 1.492592 2.541492 3.117558 2.958347 4.081056 2.969388 3.890737 5.170804 4.471542 0.000000 7.153772 4.543507 5.122339 5.778147 3.960907 5.751281 2.571488 6.731216 5.002085 1.543586 5.733667 6.330830 0.000000 5.905490 3.513812 2.725210 3.652977 3.935533 3.701726 4.997122 3.816737 5.081396 6.216492 5.243441 1.235135 7.381733 0.000000 5.827622 2.097975 1.109014 2.152420 2.566143 3.419723 2.714987 2.768593 2.737902 3.605887 4.548571 2.109913 4.498505 3.246554 0.000000 4.552017 2.812702 2.183106 1.108703 4.262908 2.871077 5.052998 2.162720 2.169811 5.384134 3.781314 2.809612 6.542997 3.740534 3.066024 0.000000 3.977105 2.104989 3.410915 4.649055 1.106805 2.514075 2.163160 5.940696 4.876531 2.783396 2.826031 3.961351 4.229069 4.658492 3.632004 4.871148 0.000000 5.069320 2.158019 2.697699 4.234741 1.117222 2.937239 2.191988 5.174754 4.871502 3.539159 3.973787 2.768576 4.758211 3.297985 2.739598 4.631562 1.782823 0.000000 2.717382 2.164194 3.070416 3.996940 2.619362 1.118810 4.139214 5.226799 4.786764 4.812050 2.188878 3.029354 6.327813 3.429384 3.931433 3.691974 2.489537 2.708440 0.000000 2.722037 2.129637 2.554611 2.753295 3.393431 1.103281 4.659195 4.033076 3.572421 5.073616 2.157577 2.844930 6.519297 3.531093 3.626352 2.119487 3.591068 3.733898 1.775631 0.000000 6.394771 2.817210 2.904005 4.009250 2.191752 4.259290 1.109435 4.765609 3.973632 2.179205 4.978056 3.806593 2.777536 4.761172 2.095296 4.867179 3.090427 2.567278 4.648893 4.909932 0.000000 6.392902 3.470950 4.105838 5.405366 2.161028 4.608606 1.109795 6.339077 5.400953 2.183203 5.080426 4.758539 2.821008 5.499217 3.586785 6.073660 2.508771 2.432896 4.715306 5.522483 1.769664 0.000000 7.042279 4.730858 3.524534 2.190181 5.956444 5.249580 6.291977 1.105306 2.776994 6.643745 6.189921 3.990645 7.386446 4.780347 3.772427 2.508362 6.814790 6.198628 6.000330 4.591452 5.682297 7.285362 0.000000 6.796355 4.221700 2.817581 2.207818 5.272491 4.706283 5.835610 1.104068 3.517647 6.579341 5.982097 2.630379 7.471731 3.156605 3.156582 2.515915 6.183054 5.207862 5.167843 4.097026 5.234364 6.694174 1.789653 0.000000 7.345675 4.212657 2.825431 2.198630 5.092390 5.152748 5.169648 1.107625 2.815876 5.741697 6.254450 3.320892 6.329649 4.182965 2.577560 3.094032 6.104040 5.213204 5.794383 4.813317 4.361862 6.049310 1.786415 1.790054 0.000000 6.295573 3.409295 2.851238 2.195959 4.298479 4.484378 4.035970 2.784361 1.107845 3.913162 5.013390 4.210507 4.427866 5.413630 2.576583 3.097673 5.097027 4.953606 5.429565 4.448865 3.500323 5.082134 3.098744 3.814764 2.598259 0.000000 5.877170 3.994139 3.521960 2.191734 5.256258 4.539636 5.382816 2.812215 1.105419 5.142118 4.879245 4.720045 5.854652 5.843816 3.766821 2.492583 5.884397 5.939806 5.586364 4.152021 5.048099 6.484386 2.588271 3.817841 3.197739 1.787644 0.000000 4.651365 2.607543 2.764076 2.195549 3.750345 3.268698 3.902523 3.510926 1.102953 3.540016 3.422668 4.181180 4.503282 5.382208 3.046601 2.544720 4.235851 4.614022 4.349461 3.282154 3.854614 5.007383 3.804982 4.373085 3.815198 1.787447 1.796648 0.000000 5.282497 3.492311 4.628740 5.453512 2.824093 4.290865 2.176699 6.746328 4.921839 1.109801 3.973213 5.726255 2.181820 6.697066 4.444541 5.908731 2.564030 3.796684 4.754308 5.233548 3.092086 2.519749 7.451781 7.346720 6.676587 4.817663 5.828620 4.103243 0.000000 5.192614 2.767280 3.552101 4.018485 2.796582 3.826046 2.169318 5.257810 3.243989 1.106278 3.746511 4.913509 2.187319 6.057112 3.329446 4.590895 3.076871 3.844845 4.608995 4.496577 2.545388 3.088578 5.856377 6.005843 5.176833 3.082541 4.126925 2.503720 1.774233 0.000000 2.052276 2.796843 3.885880 3.893733 3.756701 2.183456 4.575425 5.420547 3.670591 4.213325 1.101167 4.835507 5.594314 5.751537 4.612615 3.518844 3.527024 4.630433 3.100905 2.468580 5.120289 5.466480 5.787922 5.902213 6.017013 4.486522 4.132823 2.746753 4.059026 3.482429 0.000000 2.137517 2.739274 4.195799 4.817808 2.954593 2.199426 3.873391 6.336679 4.772330 3.669550 1.110804 4.953128 5.148952 5.729486 4.774756 4.642728 2.252860 3.784192 2.598072 3.090871 4.720862 4.485421 6.941264 6.696415 6.779379 5.346354 5.500173 3.845162 3.170560 3.407488 1.793095 0.000000 7.692498 4.703499 4.954761 5.491966 4.278146 6.048699 2.841734 6.229634 4.695914 2.198087 6.232036 6.169557 1.106791 7.240948 4.167496 6.382400 4.789628 4.974257 6.676691 6.690433 2.593540 3.197873 6.855268 7.008037 5.684689 3.922072 5.512604 4.431584 3.108678 2.550990 6.023867 5.805350 0.000000 7.392688 5.206065 5.866089 6.326624 4.782743 6.288117 3.534869 7.334143 5.336996 2.202520 6.028585 7.168299 1.105551 8.266990 5.332582 7.023937 4.913717 5.680683 6.951731 7.026343 3.801028 3.831420 7.871438 8.158535 6.981122 4.806306 6.049155 4.738970 2.527576 2.539499 5.744601 5.421719 1.786519 0.000000 7.753748 5.161263 5.773702 6.617271 4.288749 6.350889 2.839261 7.530572 5.986331 2.201426 6.371535 6.829330 1.106893 7.776885 5.100211 7.389900 4.469783 4.926442 6.772672 7.205800 3.125441 2.637265 8.264302 8.186278 7.079597 5.401120 6.888631 5.503658 2.552625 3.113876 6.378703 5.669068 1.785830 1.786993 0.000000 0.990845 4.041712 5.180139 5.658513 4.520057 2.676182 5.848071 7.036144 6.074108 5.986586 2.022754 5.378523 7.507990 5.755101 6.076971 5.054445 3.894501 4.905890 2.474478 3.020648 6.578877 6.395971 7.561703 7.093834 7.749235 6.898927 6.620272 5.353023 5.550391 5.671832 2.883224 2.426761 8.081370 7.836686 7.994431 0.000000 6.553349 4.511315 3.799903 4.664929 4.809433 4.539285 5.901006 4.681675 6.127712 7.185795 6.054980 2.309808 8.345613 1.074871 4.279780 4.661821 5.441464 4.036100 4.078647 4.338386 5.687069 6.285450 5.584099 3.867173 5.045955 6.465544 6.846301 6.438367 7.617930 7.084952 6.642971 6.537187 8.215557 9.259106 8.670743 6.282687 0.000000 C12H23NO 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 0 0 174.13449999999995 AuxInfo=1/0/N:13,14,8,9,10,12,7,5,6,11,4,3,2,1/E:(3,4)/CRV:2.2,6.2/rA:37ONCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s7;s1s6;s3;s10;s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5632960 0.4733814 0.3636135 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= 8515 NPrTT= 41979 LenC2= 8002 LenP2D= 26246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.27D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -599.784163116612 -599.888471399392 -0.104308282780 -600.116573396026 -0.228101996634 -600.122500049299 -0.005926653273 -600.127088350181 -0.004588300882 -600.127275073613 -0.000186723432 -600.127283514229 -0.000008440615 -600.127289937030 -0.000006422802 -600.127204679601 0.000085257429 -600.127205003052 -0.000000323451 -600.127204950352 0.000000052700 -600.127205080049 -0.000000129696 -600.127205102545 -0.000000022496 -600.127205103258 -0.000000000713 -600.127205103318 -0.000000000060 -600.127205103309 0.000000000009 -600.127205103 16 5.968498705996e+02 -3.287224808049e+03 1.144145682691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626604. IVT= 124960 IEndB= 124960 NGot= 939524096 MDV= 788167001 LenX= 788167001 LenY= 788131964 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= 17391 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154512316. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 1.45D+02 3.91D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 4.62D+01 2.02D+00. 111 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 3.89D-01 7.53D-02. 111 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 7.49D-05 1.36D-03. 45 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 4.78D-09 6.75D-06. 3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.36D-13 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 492 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.498 0.198 133.007 -13.958 4.502 137.243 226.325 -4.811 204.449 -32.816 7.427 233.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2296.600S Fri Mar 9 23:16:38 2018 -18.75638 -13.99686 -9.95161 -9.93794 -9.91981 -9.91955 -9.90978 -9.90777 -9.90149 -9.89177 -9.88566 -9.88026 -9.87932 -9.87721 -0.92188 -0.84584 -0.73456 -0.71137 -0.68310 -0.66698 -0.64333 -0.61062 -0.60474 -0.56757 -0.53868 -0.51490 -0.51092 -0.47517 -0.45456 -0.43837 -0.42481 -0.41859 -0.40697 -0.39196 -0.38963 -0.37279 -0.36817 -0.35801 -0.35028 -0.34183 -0.33183 -0.32953 -0.31954 -0.31311 -0.29896 -0.29169 -0.29148 -0.28487 -0.28091 -0.27692 -0.27019 -0.24200 -0.23477 -0.21758 -0.17103 0.00010 0.00680 0.03954 0.07306 0.07953 0.08348 0.08806 0.10029 0.10341 0.10684 0.11148 0.12072 0.12525 0.13340 0.13710 0.14151 0.14626 0.15488 0.15625 0.16416 0.16771 0.17382 0.17936 0.18366 0.18779 0.19160 0.19267 0.19672 0.20215 0.20516 0.21338 0.22135 0.22279 0.22858 0.23866 0.24528 0.25060 0.25856 0.26291 0.28047 0.28787 0.28974 0.30032 0.30635 0.31362 0.31781 0.32372 0.33285 0.34752 0.35211 0.35812 0.36230 0.38256 0.38883 0.39265 0.40438 0.40949 0.41915 0.43828 0.45392 0.45892 0.46985 0.48446 0.48657 0.49889 0.51791 0.54519 0.55630 0.57160 0.60210 0.60842 0.61974 0.64800 0.66368 0.69192 0.75332 0.81081 0.83488 0.84756 0.85366 0.87020 0.88521 0.89545 0.90542 0.93630 0.95136 0.96299 0.97565 0.98148 0.99867 1.00711 1.03390 1.04007 1.04350 1.06373 1.07881 1.08799 1.09625 1.10563 1.12256 1.13172 1.14788 1.15702 1.17403 1.18892 1.20170 1.20599 1.25780 1.27743 1.30006 1.32023 1.37774 1.38208 1.46553 1.47364 1.54345 1.66221 22.39229 22.50549 22.51596 22.55837 22.59550 22.62919 22.64866 22.65569 22.67340 22.68198 22.68314 22.76968 31.56112 41.48321 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 36 37 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.435670 -0.145580 -0.145151 -0.073086 -0.380574 -0.381506 -0.373510 -0.709789 -0.706619 -0.330888 -0.322455 0.227154 -0.693108 -0.543353 0.213725 0.205782 0.194844 0.219781 0.194793 0.231260 0.188418 0.195846 0.214888 0.240792 0.201086 0.196505 0.213449 0.239691 0.184790 0.224804 0.226131 0.184688 0.207752 0.217267 0.205542 0.331124 0.281176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.104546 -0.145580 0.068574 0.132696 0.034051 0.044547 0.010754 -0.053023 -0.056974 0.078706 0.088363 0.227154 -0.062547 -0.262176 0.00000 2.41644180e-01 -3.28028528e-01 7.34468614e-01 1.49498369e+02 1.98023247e-01 1.33007390e+02 -1.39581901e+01 4.50237819e+00 1.37243134e+02 -22.4515 -10.6051 -5.4242 -0.0005 0.0004 0.0006 16.2418 46.6021 54.9710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6977 46.5917 54.9401 57.6535 74.4914 79.3673 85.6584 116.0297 133.8920 173.9381 193.5372 210.1314 222.3315 231.9321 250.8809 278.2881 300.6351 310.1226 316.2579 340.2153 366.3460 400.5677 436.5693 446.1740 507.5604 553.7680 613.1678 631.5688 639.2889 735.9708 780.1205 804.3005 818.1152 833.2536 879.0134 900.8510 928.1390 943.6103 952.1157 959.9361 976.5889 983.8728 1033.6228 1044.1269 1058.7806 1083.8722 1099.6079 1115.3597 1126.5805 1130.6498 1170.4762 1177.4957 1203.7093 1238.4189 1248.3345 1255.6289 1281.3963 1288.1812 1293.5990 1306.8626 1310.2398 1326.2823 1337.4691 1346.1346 1358.0215 1367.1014 1377.7485 1382.8199 1392.7060 1398.3018 1461.7363 1462.2339 1464.7072 1469.5867 1471.3998 1475.4478 1477.7053 1479.9139 1480.8150 1486.5074 1492.1359 2107.3713 2870.5682 2887.9043 2960.5995 2965.4284 2970.6883 2972.9307 2973.8269 2975.0283 2976.5038 2994.7929 3006.1821 3024.1960 3039.4272 3060.1727 3062.2585 3068.1848 3071.0457 3071.3881 3084.9503 3094.8594 3095.9152 3421.5454 3558.3317 3.3602 3.8484 2.7334 3.6162 2.6870 2.0737 1.8762 3.7492 3.0962 2.9211 1.1680 2.4630 1.2606 1.1188 2.2642 2.2761 1.8363 1.9514 2.2729 2.5511 3.4031 2.7342 3.8189 2.8607 3.7609 2.7410 5.0609 1.2342 1.2313 1.2101 1.5177 1.7098 2.0043 1.8248 1.8511 2.3710 1.2055 1.4377 1.7571 2.6388 2.2165 2.1361 2.7806 2.8648 2.3075 1.9205 2.3166 2.0093 1.8247 2.0016 2.3398 1.9311 1.6673 1.4334 1.3243 1.2669 1.1207 1.1259 1.2778 1.3253 1.4010 1.3703 1.3577 1.2443 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