Gaussian 09 GINC-KIMIK2032 CBGUSER 000202376 EM64L-G09RevD.01 7-Nov-2017 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 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,10,5,6,7,4,8,9,3,1,2/E:(4,5)(6,7)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:32O1O1NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s3s6;s3;s7;s7;s11;s12;s10;s13s14;s15;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28031.inp" -scrdir="/scratch/" chk=000202376.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 000202376 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 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 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 8 9 8 9 10 5 6 7 18 8 19 20 9 21 22 11 12 15 23 24 13 25 14 26 16 27 16 28 17 29 30 31 32 1.2122 1.2131 1.43 1.4281 1.4998 1.5351 1.5351 1.5145 1.1234 1.5093 1.1122 1.1134 1.5092 1.1135 1.1124 1.403 1.4026 1.5056 1.1173 1.1168 1.3973 1.0884 1.398 1.0891 1.3986 1.0893 1.398 1.0894 1.3301 1.0925 1.0886 1.0811 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 5 6 6 7 4 4 4 8 8 19 4 4 4 9 9 21 4 4 11 1 1 3 2 2 3 3 3 3 15 15 23 7 7 13 7 7 14 11 11 16 12 12 16 10 10 17 13 13 14 15 15 31 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 11 12 12 3 5 5 3 6 6 15 23 24 23 24 24 13 25 25 14 26 26 16 27 27 16 28 28 17 29 29 14 30 30 31 32 32 124.8376 117.6088 117.5315 109.7807 111.0338 107.9319 110.9858 107.9575 109.0465 112.9412 111.2972 110.3459 108.4944 108.916 104.4724 113.2712 110.3081 111.2259 108.8609 108.3718 104.3946 121.1826 119.3369 119.4804 119.7921 123.2318 116.9758 119.5917 123.076 117.3296 110.4352 108.6474 108.4476 109.6882 112.024 107.4949 120.1744 120.2622 119.5633 120.1729 120.3045 119.5225 120.2061 119.8525 119.9414 120.1976 119.8077 119.9947 123.073 114.4142 122.5063 119.7685 120.101 120.1305 123.139 123.8761 112.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 10 10 8 8 10 10 8 8 8 9 9 9 6 6 6 7 7 7 18 18 18 5 5 5 7 7 7 18 18 18 5 5 6 6 18 18 4 4 19 19 20 20 4 4 21 21 22 22 4 4 12 12 4 4 11 11 3 3 23 23 24 24 7 7 25 25 7 7 26 26 11 11 27 27 12 12 28 28 10 10 29 29 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 1 5 1 5 2 6 2 6 15 23 24 15 23 24 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 11 12 11 12 11 12 1 3 1 3 1 3 2 3 2 3 2 3 13 25 13 25 14 26 14 26 17 29 17 29 17 29 16 27 16 27 16 28 16 28 14 30 14 30 13 30 13 30 31 32 31 32 -177.8268 2.378 3.9334 -175.8618 179.6139 -0.9591 -2.145 177.282 98.245 -141.4115 -24.8581 -80.1258 40.2177 156.7711 54.2879 -68.036 176.456 177.3851 55.0612 -60.4468 -63.1479 174.5282 59.0202 -52.9075 -175.2096 69.4433 -176.0329 61.665 -53.6821 64.5123 -57.7897 -173.1368 -60.7738 119.2399 61.6272 -118.3591 -179.572 0.4417 150.5104 -29.702 -85.6096 94.1779 27.5438 -152.6687 -153.6034 26.9912 -30.4993 150.0953 82.4717 -96.9337 -179.9889 0.0248 -0.0026 -179.9889 179.9863 -0.0202 -0.0002 179.9933 -120.4979 60.4159 119.7846 -59.3017 0.499 -178.5872 0.0044 -179.9927 179.9908 -0.0063 0.0012 179.998 -179.9924 0.0044 -0.0034 -180.0 179.9937 -0.0028 0.0006 179.9972 -179.9962 0.0004 -178.5677 1.6901 0.4457 -179.2965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7869 LenP2D= 26049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.03D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00379 0.00580 0.00627 0.00683 0.00925 0.01228 0.01449 0.01674 0.02055 0.02057 0.02084 0.02090 0.02105 0.02111 0.02114 0.02116 0.02117 0.02658 0.02987 0.03056 0.03592 0.03668 0.04192 0.05128 0.05164 0.05272 0.05510 0.06004 0.06385 0.09365 0.09655 0.09683 0.09859 0.11050 0.13106 0.14643 0.14950 0.15977 0.15999 0.16000 0.16000 0.16001 0.16013 0.16052 0.18581 0.20789 0.21550 0.21996 0.22001 0.22020 0.22621 0.23584 0.24970 0.25005 0.25028 0.26518 0.27881 0.28574 0.30342 0.31220 0.31315 0.31547 0.31740 0.31829 0.32043 0.32138 0.32240 0.32359 0.32404 0.33018 0.34526 0.34885 0.34907 0.34920 0.34979 0.35003 0.35639 0.35897 0.37008 0.40698 0.41630 0.41769 0.45314 0.45798 0.45948 0.47217 0.59778 0.81565 0.98679 RFO step: Lambda=-6.22937985D-07. 1 2 0.00089700 0.00000065 0.00000098 0.00000087 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 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 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 2.38098 2.38429 2.69269 2.68550 2.83536 2.92629 2.92463 2.88604 2.09445 2.88089 2.09537 2.08381 2.88074 2.08433 2.09525 2.68348 2.67851 2.86746 2.08539 2.08020 2.66723 2.07426 2.67169 2.07331 2.67354 2.07072 2.67014 2.07062 2.56101 2.07620 2.07024 2.07119 2.07233 2.17866 2.05550 2.04795 1.88718 1.95958 1.88180 1.96324 1.88290 1.88605 1.97867 1.91884 1.95054 1.88223 1.86891 1.85935 1.98282 1.95093 1.91988 1.86950 1.87778 1.85705 2.11502 2.10123 2.06694 2.10599 2.13436 2.04279 2.09898 2.13324 2.05095 1.95084 1.86204 1.86666 1.92372 1.93377 1.92485 2.10909 2.09652 2.07758 2.11071 2.08365 2.08883 2.09792 2.09170 2.09357 2.09621 2.09169 2.09529 2.15873 2.01875 2.10554 2.08551 2.09833 2.09934 2.12021 2.12065 2.04231 3.11400 -0.01738 0.02364 -3.10774 -3.09324 0.04135 -0.00267 3.13191 1.65305 -2.52612 -0.46631 -1.44121 0.66281 2.72262 0.95146 -1.15669 3.06556 3.12753 1.01937 -1.04156 -1.08008 3.09495 1.03402 -0.92750 -3.04569 1.17852 -3.10138 1.06361 -0.99537 1.10333 -1.01487 -3.07384 -1.08858 2.04860 1.04489 -2.10112 3.12152 -0.02448 2.64903 -0.50295 -1.50545 1.62575 0.48961 -2.66237 -2.69183 0.45691 -0.52875 2.61999 1.46180 -1.67264 3.13778 -0.00358 0.00052 -3.14084 -3.13758 0.00363 -0.00028 3.14092 -1.97920 1.18187 2.23634 -0.88577 0.10089 -3.02122 -0.00039 3.14122 3.14098 -0.00060 -0.00009 -3.14152 -3.14130 0.00046 0.00000 3.14156 3.14158 -0.00005 0.00024 -3.14132 -3.14152 0.00010 -3.12030 0.02824 0.00088 -3.13376 0.00015 0.00016 0.00004 0.00008 -0.00003 -0.00002 -0.00005 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00006 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00009 -0.00003 0.00008 -0.00003 0.00009 -0.00004 0.00009 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00007 -0.00005 0.00007 -0.00006 0.00006 -0.00007 0.00006 -0.00007 0.00006 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00005 0.00007 -0.00018 -0.00027 -0.00008 0.00007 0.00003 -0.00009 0.00002 0.00001 -0.00001 -0.00002 -0.00009 -0.00003 0.00001 -0.00002 -0.00002 -0.00009 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00004 -0.00006 -0.00017 0.00007 0.00008 -0.00023 0.00009 0.00009 -0.00008 0.00004 0.00011 0.00007 -0.00008 0.00003 -0.00001 -0.00006 0.00004 -0.00026 0.00011 -0.00010 -0.00012 0.00031 0.00009 -0.00004 0.00002 0.00002 -0.00003 -0.00019 0.00023 0.00000 -0.00010 0.00006 0.00005 -0.00015 0.00007 -0.00013 0.00009 0.00007 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00012 0.00001 0.00011 0.00219 -0.00041 0.00280 0.00021 0.00225 -0.00090 0.00164 -0.00151 0.00077 0.00055 0.00058 0.00134 0.00112 0.00116 -0.00035 -0.00033 -0.00035 -0.00056 -0.00055 -0.00056 -0.00032 -0.00030 -0.00032 -0.00090 -0.00063 -0.00075 -0.00078 -0.00052 -0.00063 -0.00089 -0.00062 -0.00074 0.00087 0.00095 0.00057 0.00065 0.00064 0.00071 -0.00169 0.00095 -0.00175 0.00089 -0.00174 0.00090 -0.00166 0.00156 -0.00178 0.00144 -0.00158 0.00164 0.00011 0.00014 0.00004 0.00007 -0.00014 -0.00011 -0.00006 -0.00004 -0.00207 -0.00219 -0.00183 -0.00195 -0.00189 -0.00201 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00004 0.00000 -0.00021 0.00052 -0.00008 0.00065 0.00011 0.00009 0.00033 0.00042 0.00001 -0.00012 -0.00017 0.00019 -0.00004 0.00012 0.00002 -0.00002 0.00009 -0.00002 0.00002 0.00004 0.00002 0.00014 -0.00004 -0.00003 0.00002 0.00004 0.00001 0.00004 0.00004 0.00001 0.00002 0.00001 0.00012 0.00003 0.00002 0.00005 0.00013 0.00023 -0.00008 -0.00010 0.00034 -0.00011 -0.00004 0.00008 -0.00006 -0.00021 0.00010 0.00006 -0.00002 -0.00039 0.00015 0.00009 0.00001 -0.00001 0.00014 0.00010 -0.00034 0.00009 0.00007 0.00001 -0.00008 -0.00010 0.00028 -0.00018 0.00002 0.00023 -0.00025 -0.00001 0.00022 -0.00006 0.00006 -0.00029 0.00009 0.00004 0.00002 -0.00006 0.00007 -0.00008 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00022 -0.00024 -0.00001 0.00003 -0.00001 0.00004 -0.00010 0.00007 0.00025 -0.00021 -0.00073 -0.00119 0.00042 -0.00017 0.00141 0.00082 -0.00044 -0.00022 -0.00003 -0.00136 -0.00114 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0.00013 -0.00025 0.00010 0.00004 -0.00002 -0.00003 0.00018 0.00003 0.00003 -0.00005 -0.00012 0.00009 0.00005 0.00002 0.00014 -0.00019 0.00005 0.00007 0.00000 -0.00006 -0.00021 0.00017 0.00003 0.00001 -0.00004 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00006 0.00018 -0.00024 -0.00001 0.00002 -0.00001 -0.00008 -0.00010 0.00018 0.00244 -0.00061 0.00207 -0.00098 0.00267 -0.00107 0.00305 -0.00070 0.00033 0.00033 0.00055 -0.00002 -0.00002 0.00021 -0.00065 -0.00024 -0.00040 -0.00060 -0.00019 -0.00034 -0.00071 -0.00030 -0.00045 -0.00095 -0.00082 -0.00113 -0.00099 -0.00086 -0.00117 -0.00085 -0.00071 -0.00103 -0.00012 -0.00019 0.00000 -0.00007 -0.00010 -0.00017 -0.00161 0.00149 -0.00182 0.00129 -0.00181 0.00129 -0.00207 0.00175 -0.00212 0.00170 -0.00194 0.00188 -0.00008 -0.00005 -0.00001 0.00001 0.00007 0.00006 0.00001 0.00000 -0.00111 -0.00074 -0.00119 -0.00081 -0.00122 -0.00084 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00037 0.00015 -0.00002 -0.00024 2.38114 2.38445 2.69285 2.68565 2.83530 2.92623 2.92450 2.88613 2.09443 2.88101 2.09538 2.08377 2.88074 2.08428 2.09528 2.68351 2.67852 2.86752 2.08536 2.08019 2.66724 2.07429 2.67169 2.07335 2.67357 2.07073 2.67015 2.07063 2.56109 2.07623 2.07026 2.07121 2.07240 2.17872 2.05548 2.04792 1.88729 1.95955 1.88186 1.96324 1.88288 1.88594 1.97884 1.91882 1.95055 1.88183 1.86900 1.85948 1.98257 1.95103 1.91992 1.86948 1.87775 1.85723 2.11504 2.10125 2.06688 2.10586 2.13445 2.04285 2.09900 2.13337 2.05076 1.95089 1.86211 1.86666 1.92366 1.93356 1.92502 2.10912 2.09654 2.07753 2.11076 2.08359 2.08884 2.09791 2.09169 2.09359 2.09620 2.09169 2.09530 2.15879 2.01893 2.10530 2.08551 2.09834 2.09934 2.12013 2.12055 2.04248 3.11644 -0.01799 0.02571 -3.10873 -3.09056 0.04028 0.00037 3.13122 1.65337 -2.52579 -0.46575 -1.44123 0.66279 2.72283 0.95081 -1.15693 3.06516 3.12693 1.01919 -1.04190 -1.08079 3.09465 1.03357 -0.92845 -3.04652 1.17738 -3.10238 1.06275 -0.99654 1.10248 -1.01558 -3.07487 -1.08870 2.04841 1.04488 -2.10119 3.12142 -0.02466 2.64741 -0.50147 -1.50727 1.62704 0.48780 -2.66108 -2.69391 0.45866 -0.53087 2.62169 1.45987 -1.67075 3.13770 -0.00363 0.00051 -3.14082 -3.13751 0.00369 -0.00027 3.14092 -1.98031 1.18114 2.23515 -0.88658 0.09967 -3.02206 -0.00037 3.14125 3.14096 -0.00061 -0.00009 -3.14150 -3.14129 0.00049 0.00000 3.14154 3.14156 -0.00008 0.00023 -3.14131 -3.14154 0.00010 -3.11993 0.02839 0.00086 -3.13400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000032 0.004100 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.474907e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 8 9 8 9 10 5 6 7 18 8 19 20 9 21 22 11 12 15 23 24 13 25 14 26 16 27 16 28 17 29 30 31 32 1.26 1.2617 1.4249 1.4211 1.5004 1.5485 1.5477 1.5272 1.1083 1.5245 1.1088 1.1027 1.5244 1.103 1.1088 1.42 1.4174 1.5174 1.1035 1.1008 1.4114 1.0976 1.4138 1.0972 1.4148 1.0958 1.413 1.0957 1.3552 1.0987 1.0955 1.096 1.0966 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 5 5 5 6 6 7 4 4 4 8 8 19 4 4 4 9 9 21 4 4 11 1 1 3 2 2 3 3 3 3 15 15 23 7 7 13 7 7 14 11 11 16 12 12 16 10 10 17 13 13 14 15 15 31 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 11 12 12 3 5 5 3 6 6 15 23 24 23 24 24 13 25 25 14 26 26 16 27 27 16 28 28 17 29 29 14 30 30 31 32 32 124.8282 117.7715 117.3388 108.1275 112.2757 107.8193 112.4855 107.8823 108.0625 113.3693 109.9416 111.7579 107.8437 107.0804 106.533 113.6072 111.7799 110.001 107.1142 107.589 106.401 121.1814 120.3914 118.4267 120.6641 122.2897 117.0435 120.2625 122.2256 117.5107 111.7748 106.6869 106.9516 110.2213 110.7967 110.2859 120.8417 120.122 119.0363 120.9348 119.3843 119.681 120.2017 119.8455 119.9528 120.104 119.8449 120.0511 123.6862 115.6658 120.6385 119.4911 120.2254 120.2835 121.479 121.5044 117.0155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 10 8 8 10 10 8 8 8 9 9 9 6 6 6 7 7 7 18 18 18 5 5 5 7 7 7 18 18 18 5 5 6 6 18 18 4 4 19 19 20 20 4 4 21 21 22 22 4 4 12 12 4 4 11 11 3 3 23 23 24 24 7 7 25 25 7 7 26 26 11 11 27 27 12 12 28 28 10 10 29 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 1 5 1 5 2 6 2 6 15 23 24 15 23 24 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 11 12 11 12 11 12 1 3 1 3 1 3 2 3 2 3 2 3 13 25 13 25 14 26 14 26 17 29 17 29 17 29 16 27 16 27 16 28 16 28 14 30 14 30 13 30 13 30 31 32 31 178.4193 -0.9957 1.3546 -178.0605 -177.2295 2.3691 -0.1533 179.4453 94.7126 -144.736 -26.7175 -82.5752 37.9762 155.9948 54.5148 -66.2737 175.6436 179.1943 58.4058 -59.6769 -61.8839 177.3277 59.245 -53.1419 -174.5054 67.5241 -177.6962 60.9403 -57.0302 63.2159 -58.1476 -176.1181 -62.3709 117.3761 59.8676 -120.3854 178.8502 -1.4028 151.778 -28.8172 -86.2562 93.1486 28.0525 -152.5426 -154.2308 26.1791 -30.2952 150.1146 83.7552 -95.835 179.7817 -0.2049 0.0298 -179.9568 -179.77 0.2078 -0.0161 179.9617 -113.4 67.7164 128.1329 -50.7507 5.7804 -173.1032 -0.0221 179.9787 179.9646 -0.0346 -0.0054 -179.9958 -179.9832 0.0265 0.0 179.998 179.9992 -0.0028 0.0136 -179.9844 -179.996 0.006 -178.7801 1.6181 0.0504 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,10,5,6,7,4,8,9,3,1,2/E:(4,5)(6,7)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:32O1O1NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s3s6;s3;s7;s7;s11;s12;s10;s13s14;s15;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.573392 0.000000 2.288398 2.285253 0.000000 3.634038 3.647736 2.844333 0.000000 2.398532 4.148587 2.506172 1.535102 0.000000 4.154258 2.397454 2.509265 1.535069 2.511562 0.000000 4.870323 4.878950 4.313824 1.514536 2.513822 2.513072 0.000000 1.212222 3.613198 1.429954 2.537888 1.509332 2.942723 3.868965 0.000000 3.613424 1.213129 1.428146 2.542589 2.936000 1.509209 3.870701 2.533293 0.000000 2.742524 2.734684 1.499772 4.327334 3.877587 3.879271 5.810019 2.506360 2.503804 0.000000 5.470656 5.464495 4.968899 2.542133 3.099842 3.106106 1.402957 4.500652 4.497603 6.448212 0.000000 5.782632 5.801712 5.334869 2.518489 3.582890 3.575607 1.402627 4.873816 4.878302 6.788574 2.423321 0.000000 6.760574 6.754582 6.361877 3.823253 4.397536 4.401333 2.427203 5.848099 5.844890 7.844316 1.397277 2.795576 0.000000 7.015600 7.030293 6.651779 3.808193 4.750397 4.744314 2.427507 6.140032 6.142737 8.126575 2.795728 1.397978 2.419121 0.000000 3.536200 3.213842 2.468422 5.193029 4.625509 4.514932 6.563812 3.366769 3.192816 1.505642 6.924954 7.709861 8.305495 8.969909 0.000000 7.442817 7.446540 7.091983 4.320532 5.084194 5.082711 2.806124 6.554636 6.554069 8.591706 2.423843 2.423786 1.398638 1.397989 9.235069 0.000000 3.858217 4.542416 3.521106 6.189123 5.364017 5.673130 7.520757 4.055283 4.440770 2.494373 7.794535 8.696481 9.153731 9.932325 1.330112 10.138799 0.000000 3.758460 3.798615 3.026503 1.123418 2.163457 2.163767 2.160180 2.798172 2.815685 4.367642 3.452057 2.573401 4.587337 3.970334 5.489148 4.795905 6.514973 0.000000 2.891357 4.539400 3.039148 2.198579 1.112198 2.843440 2.749153 2.140108 3.375793 4.341454 2.789676 4.003889 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AuxInfo=1/0/N:17,15,16,13,14,11,12,10,5,6,7,4,8,9,3,1,2/E:(4,5)(6,7)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:32O1O1NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s3s6;s3;s7;s7;s11;s12;s10;s13s14;s15;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.661390 0.000000 2.334337 2.327809 0.000000 3.705333 3.716469 2.869690 0.000000 2.442088 4.197111 2.515909 1.548523 0.000000 4.205061 2.442762 2.518881 1.547650 2.506881 0.000000 4.952861 4.965278 4.362848 1.527224 2.554069 2.556473 0.000000 1.259961 3.652849 1.424912 2.568036 1.524499 2.945163 3.921150 0.000000 3.654080 1.261712 1.421106 2.570739 2.935988 1.524424 3.924440 2.522476 0.000000 2.777474 2.756764 1.500409 4.348154 3.891745 3.889575 5.855153 2.504785 2.495845 0.000000 5.584640 5.557761 5.056662 2.568001 3.167644 3.150221 1.420039 4.588248 4.568837 6.545023 0.000000 5.862906 5.917017 5.387329 2.555723 3.629826 3.654097 1.417407 4.928394 4.955635 6.826878 2.437591 0.000000 6.882079 6.866368 6.462596 3.866904 4.477571 4.469503 2.462469 5.947208 5.935257 7.953860 1.411440 2.818586 0.000000 7.112367 7.163201 6.727397 3.861215 4.818493 4.840936 2.463362 6.216210 6.240889 8.190225 2.820405 1.413798 2.442603 0.000000 3.510507 3.274977 2.498570 5.266911 4.664605 4.590562 6.679552 3.362282 3.239731 1.517396 7.100218 7.819659 8.500030 9.113077 0.000000 7.560441 7.580092 7.190821 4.378340 5.168174 5.177028 2.851148 6.652343 6.659931 8.689302 2.450059 2.449339 1.414776 1.412976 9.417943 0.000000 3.735394 4.621363 3.527809 6.214864 5.337711 5.719240 7.584863 3.992421 4.474679 2.533831 7.921524 8.750214 9.298663 10.017655 1.355229 10.266782 0.000000 3.822368 3.856224 3.020401 1.108337 2.162582 2.162650 2.147201 2.809283 2.824563 4.350174 3.455110 2.593598 4.609633 4.005951 5.516676 4.833720 6.500017 0.000000 2.922292 4.536766 3.030285 2.190581 1.108822 2.795644 2.796133 2.142319 3.334706 4.350298 2.873666 4.062726 4.155427 5.054868 4.787191 5.097268 5.350941 3.087280 0.000000 2.573253 5.198933 3.365561 2.209031 1.102704 3.487691 2.831421 2.127807 3.943011 4.603722 3.508262 3.596026 4.625167 4.694248 5.458267 5.130280 5.982574 2.516091 1.772378 0.000000 5.192579 2.582061 3.358719 2.208741 3.487543 1.102978 2.844801 3.941860 2.128386 4.587415 3.496222 3.645472 4.628270 4.744546 5.338100 5.160312 6.559659 2.509711 3.827571 4.366914 0.000000 4.581496 2.902309 3.050637 2.190530 2.807264 1.108760 2.789550 3.370811 2.138866 4.366659 2.843252 4.074380 4.133415 5.063597 4.732088 5.092239 5.771030 3.087279 2.640303 3.832267 1.771023 0.000000 3.726123 2.422955 2.102357 4.699127 4.571693 4.072191 6.206004 3.322610 2.589937 1.103540 6.999852 7.064971 8.390408 8.447369 2.162838 9.038848 3.288041 4.537970 5.127762 5.307212 4.527622 4.680854 0.000000 2.340328 3.772944 2.103830 4.728051 4.053692 4.598882 6.227999 2.550167 3.354341 1.100797 6.998870 7.103356 8.388758 8.478681 2.168033 9.052360 2.663950 4.603414 4.613439 4.528192 5.345965 5.139860 1.808836 0.000000 5.301700 5.235697 4.730602 2.784610 3.050182 3.011420 2.187646 4.319213 4.276770 6.157956 1.097649 3.438227 2.168159 3.917943 6.497702 3.437550 7.254851 3.842331 2.428502 3.594472 3.552901 2.371440 6.695991 6.678814 0.000000 5.801981 5.885361 5.330211 2.752200 3.850751 3.886433 2.176892 4.931217 4.974815 6.669539 3.433252 1.097151 3.915729 2.176862 7.822835 3.440868 8.780243 2.322203 4.532021 3.736309 3.801382 4.554592 6.804496 6.860509 4.348580 0.000000 7.526192 7.489559 7.137832 4.742106 5.193485 5.177098 3.451885 6.626743 6.603840 8.599702 2.175384 3.914355 1.095779 3.436805 8.987179 2.179539 9.721417 5.581912 4.670439 5.379530 5.370125 4.639174 9.087227 9.073455 2.489546 5.011502 0.000000 7.896150 7.967103 7.558752 4.732341 5.709038 5.739117 3.451993 7.050541 7.085680 8.983807 3.916116 2.177454 3.437705 1.095726 9.997075 2.178932 10.916639 4.678584 6.044409 5.483511 5.546311 6.060184 9.178663 9.218985 5.013669 2.502368 4.345385 0.000000 4.355295 2.879412 2.894370 5.428849 5.047772 4.466914 6.763159 3.953982 3.149907 2.225695 7.072378 7.951684 8.444596 9.197302 1.098677 9.419427 2.135730 5.772788 5.059296 5.971811 5.094081 4.469101 2.528737 3.122012 6.407617 8.028493 8.868722 10.111477 0.000000 8.603564 8.624588 8.281592 5.473864 6.228133 6.237831 3.946672 7.724822 7.733146 9.780853 3.443250 3.443591 2.182255 2.181255 10.485949 1.095525 11.319096 5.907336 6.105949 6.138145 6.170366 6.101196 10.130037 10.141573 4.340288 4.346897 2.513375 2.514136 10.467122 0.000000 4.681245 5.274142 4.443478 7.029850 6.148463 6.427108 8.331355 4.909917 5.235056 3.534978 8.523692 9.564366 9.868681 10.784216 2.142242 10.925286 1.096028 7.413794 6.005869 6.827795 7.254254 6.325882 4.199537 3.756387 7.757375 9.672790 10.191818 11.724733 2.487490 11.952905 0.000000 3.361154 5.275715 3.785210 6.398452 5.364471 6.153643 7.775394 3.951477 4.962799 2.789381 8.194840 8.864403 9.561253 10.144349 2.143012 10.461128 1.096631 6.591073 5.470376 5.825449 7.045681 6.303014 3.624431 2.462745 7.600780 8.829368 10.030096 11.000127 3.118743 11.514120 1.869705 0.000000 1.2062522 0.2149547 0.2033332 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= 195 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7831 LenP2D= 25897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 195 195 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.338350500256 -746.198551538224 0.139798962032 -746.605205280754 -0.406653742530 -746.682624406011 -0.077419125257 -746.699588620820 -0.016964214809 -746.706869834939 -0.007281214119 -746.707182571331 -0.000312736392 -746.707203266643 -0.000020695312 -746.707206697293 -0.000003430650 -746.707135626014 0.000071071279 -746.707135275293 0.000000350721 -746.707135972516 -0.000000697223 -746.707136041300 -0.000000068785 -746.707136064061 -0.000000022760 -746.707136065293 -0.000000001233 -746.707136065364 -0.000000000070 -746.707136065375 -0.000000000011 -746.707136065 17 7.437140816594e+02 -4.018841309420e+03 1.388706963544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18823767e+00 1.96587358e-02 -2.51512567e-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 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 0.035818953 -0.061227028 -0.006471985 0.034870392 0.059765046 0.019605061 -0.003715668 -0.000154577 0.002313965 -0.001544631 -0.001068219 0.004831658 -0.008335431 -0.007335559 -0.003773596 -0.008937796 0.007517404 0.000275819 0.009301470 -0.002099725 0.009640331 -0.024023658 0.049524401 0.005901481 -0.022028719 -0.050398802 -0.015452925 0.001131799 -0.003757925 0.014693158 0.002482448 0.000990195 -0.003946670 -0.001013311 -0.000964302 0.004084860 -0.001442489 0.002387374 -0.010369601 -0.008070377 -0.001958984 0.007610374 -0.013858289 0.008102256 0.012951576 -0.010637918 0.000233219 -0.002067599 0.016445311 -0.009476550 -0.014953466 -0.001122613 0.002089511 -0.008817311 0.001316931 0.002667659 0.002377968 0.005539212 0.004207758 0.000472312 0.005533747 -0.003532474 -0.001635008 0.001485910 -0.003413769 0.000966456 -0.005417631 -0.002439119 -0.006005581 -0.004670840 0.008079256 -0.005107526 0.003695210 0.001184463 -0.004398160 0.002621093 -0.000992501 0.004325637 -0.001342478 0.000933544 -0.004128179 -0.003285465 -0.000758340 0.002905434 0.001386951 0.003724198 -0.002799704 -0.004622831 0.000152640 -0.001141657 0.003311681 0.007846586 -0.008678534 -0.000870963 -0.009827635 0.006791412 0.061227028 0.014270392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.718843693159 -746.718962708604 -0.000119015445 -746.718958784167 0.000003924437 -746.718963555771 -0.000004771604 -746.718878355961 0.000085199810 -746.718878554057 -0.000000198096 -746.718878587727 -0.000000033670 -746.718878708120 -0.000000120392 -746.718878730987 -0.000000022867 -746.718878732054 -0.000000001067 -746.718878732135 -0.000000000080 -746.718878732161 -0.000000000026 -746.718878732173 -0.000000000012 -746.718878732 13 7.429835731886e+02 -3.994657661343e+03 1.377036174086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 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0.15045 1.17429 0.81420 0.73582 0.68377 0.73288 0.99056 0.92538 0.04662 0.18623 0.15309 1.17437 0.81403 0.75023 0.54621 0.92714 0.77847 0.91286 0.11217 0.24485 0.12888 1.17440 0.81404 0.75253 0.55956 0.91837 0.77255 0.91961 0.08794 0.24950 0.20994 1.17442 0.81411 0.75481 0.53595 0.91509 0.76233 0.92624 -0.00725 0.23513 0.13942 1.17442 0.81413 0.75600 0.52372 0.92447 0.76169 0.91617 0.06051 0.23285 0.05467 1.17449 0.81417 0.76286 0.43933 0.81450 0.92675 0.83095 0.12983 0.07823 0.05236 1.17442 0.81416 0.75545 0.53732 0.93790 0.76392 0.90024 0.13282 0.22581 -0.00116 1.17448 0.81427 0.75801 0.59140 0.81984 0.92416 0.85736 0.21055 0.18294 0.22384 0.51596 0.24372 0.50645 0.24827 0.50746 0.22114 0.50726 0.22043 0.50660 0.24907 0.50714 0.24171 0.50758 0.25077 0.51703 0.25875 0.51612 0.24877 0.51589 0.25626 0.51572 0.25494 0.51334 0.23905 0.51545 0.25205 0.51277 0.27172 0.51134 0.25989 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 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 -0.223550 -0.224054 -0.178232 -0.277394 -0.531787 -0.531712 0.555453 0.199006 0.185503 -0.442851 -0.389196 -0.458449 -0.250245 -0.218637 -0.023467 -0.240892 -0.556843 0.240315 0.245282 0.271397 0.272312 0.244323 0.251149 0.241658 0.224215 0.235112 0.227850 0.229344 0.247609 0.232499 0.215515 0.228770 0.00000 -1.22287075e+00 -5.56729108e-03 -2.15308546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1082 -0.0142 -0.5473 3.1561 -94.4219 -115.8654 -93.0864 0.0297 -2.0223 -6.4797 6.7027 -14.7408 8.0382 0.0297 -2.0223 -6.4797 -64.2978 2.8474 0.5297 -23.7103 -6.7209 -13.5050 -14.0935 0.6433 -5.1989 -2.8746 -5565.7520 -850.7512 -501.1483 -33.7348 -67.0991 -16.4126 -62.4823 12.0128 -52.9306 -1241.0493 -986.3759 -220.0504 -73.9185 -20.8557 -7.0967 0 -746.7188787 4.881E-9 8.321E-5 4.983264,-10.9594519,5.9761879,0.0221078,-1.5034955,-4.8175172 C01 [X(C14H15N1O2)] -1.2228708 -0.0055673 -0.2153085 @ 0.000083110 -0.000148051 0.000151265 0.000128444 0.000157440 -0.000139091 0.000074542 -0.000022841 -0.000005898 0.000123661 0.000013886 -0.000026537 -0.000127727 -0.000036724 0.000145871 -0.000068755 -0.000001335 -0.000095143 -0.000012324 0.000010535 0.000019841 -0.000018458 0.000151766 -0.000429963 -0.000195712 -0.000113552 0.000425641 -0.000051547 -0.000009404 0.000067155 -0.000016920 -0.000002838 0.000012544 -0.000023114 0.000000498 -0.000023988 0.000006558 -0.000001721 -0.000010537 0.000004411 -0.000006015 0.000010455 -0.000049008 -0.000007606 0.000055643 -0.000003431 -0.000002330 0.000005260 0.000071610 -0.000001254 -0.000059072 -0.000009926 0.000010416 0.000000238 0.000055245 0.000007967 -0.000003632 -0.000009783 0.000014379 0.000009340 0.000026872 -0.000013350 -0.000004318 -0.000003884 -0.000009478 -0.000026543 -0.000002279 0.000007057 -0.000027456 0.000012674 -0.000004909 -0.000038705 0.000004635 0.000000889 -0.000010472 0.000010864 0.000002147 0.000013167 0.000001131 -0.000004378 -0.000000294 0.000001049 0.000002126 0.000005912 0.000022150 0.000007798 -0.000042685 -0.000004836 -0.000001727 0.000004624 -0.000009317 0.000021134 -0.000003499 -0.000019934 -0.000020525 0.000020879 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,10,5,6,7,4,8,9,3,1,2/E:(4,5)(6,7)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:32O1O1NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s3s6;s3;s7;s7;s11;s12;s10;s13s14;s15;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000202376 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,10,5,6,7,4,8,9,3,1,2/E:(4,5)(6,7)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:32O1O1NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s3s6;s3;s7;s7;s11;s12;s10;s13s14;s15;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9633.inp" -scrdir="/scratch/" chk=000202376-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 000202376 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 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 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 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 (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| 0.000439 0.000097 0.042695 0.011953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.381665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.9190769537 200 468 200 61 61 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 32 32 32 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,10,5,6,7,4,8,9,3,1,2/E:(4,5)(6,7)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:32O1O1NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s3s6;s3;s7;s7;s11;s12;s10;s13s14;s15;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.661390 0.000000 2.334337 2.327808 0.000000 3.705333 3.716469 2.869691 0.000000 2.442088 4.197110 2.515909 1.548524 0.000000 4.205061 2.442762 2.518881 1.547650 2.506880 0.000000 4.952861 4.965278 4.362848 1.527224 2.554070 2.556473 0.000000 1.259961 3.652848 1.424912 2.568037 1.524499 2.945162 3.921151 0.000000 3.654080 1.261712 1.421106 2.570739 2.935987 1.524424 3.924440 2.522475 0.000000 2.777473 2.756764 1.500409 4.348154 3.891744 3.889574 5.855153 2.504784 2.495845 0.000000 5.584640 5.557761 5.056661 2.568001 3.167644 3.150221 1.420039 4.588247 4.568836 6.545022 0.000000 5.862906 5.917017 5.387329 2.555723 3.629827 3.654097 1.417407 4.928394 4.955635 6.826878 2.437591 0.000000 6.882079 6.866367 6.462596 3.866904 4.477571 4.469503 2.462469 5.947208 5.935257 7.953859 1.411440 2.818587 0.000000 7.112367 7.163201 6.727397 3.861214 4.818493 4.840936 2.463362 6.216210 6.240889 8.190224 2.820405 1.413798 2.442602 0.000000 3.510508 3.274976 2.498571 5.266912 4.664605 4.590562 6.679553 3.362282 3.239731 1.517396 7.100218 7.819660 8.500030 9.113078 0.000000 7.560440 7.580092 7.190820 4.378340 5.168174 5.177028 2.851147 6.652343 6.659931 8.689301 2.450059 2.449338 1.414777 1.412975 9.417943 0.000000 3.735394 4.621363 3.527810 6.214865 5.337711 5.719241 7.584864 3.992422 4.474680 2.533831 7.921524 8.750215 9.298663 10.017655 1.355230 10.266782 0.000000 3.822368 3.856224 3.020402 1.108337 2.162582 2.162650 2.147201 2.809284 2.824563 4.350174 3.455109 2.593598 4.609633 4.005951 5.516676 4.833720 6.500017 0.000000 2.922292 4.536765 3.030285 2.190581 1.108821 2.795644 2.796133 2.142320 3.334705 4.350297 2.873666 4.062725 4.155426 5.054868 4.787191 5.097267 5.350942 3.087280 0.000000 2.573253 5.198933 3.365562 2.209032 1.102704 3.487691 2.831422 2.127807 3.943011 4.603722 3.508263 3.596027 4.625168 4.694249 5.458267 5.130280 5.982574 2.516091 1.772378 0.000000 5.192578 2.582061 3.358719 2.208740 3.487542 1.102978 2.844800 3.941860 2.128386 4.587415 3.496221 3.645472 4.628269 4.744545 5.338100 5.160311 6.559659 2.509710 3.827570 4.366914 0.000000 4.581496 2.902309 3.050637 2.190531 2.807264 1.108761 2.789550 3.370811 2.138866 4.366659 2.843252 4.074380 4.133414 5.063597 4.732088 5.092239 5.771030 3.087280 2.640303 3.832267 1.771023 0.000000 3.726123 2.422955 2.102356 4.699127 4.571693 4.072190 6.206004 3.322609 2.589937 1.103540 6.999852 7.064971 8.390408 8.447369 2.162837 9.038847 3.288042 4.537970 5.127762 5.307211 4.527622 4.680855 0.000000 2.340328 3.772944 2.103830 4.728052 4.053691 4.598882 6.227999 2.550167 3.354341 1.100797 6.998870 7.103356 8.388758 8.478682 2.168033 9.052360 2.663950 4.603414 4.613439 4.528192 5.345965 5.139861 1.808837 0.000000 5.301700 5.235696 4.730601 2.784610 3.050181 3.011420 2.187646 4.319213 4.276769 6.157955 1.097650 3.438227 2.168159 3.917943 6.497702 3.437550 7.254851 3.842331 2.428502 3.594472 3.552900 2.371440 6.695991 6.678814 0.000000 5.801981 5.885361 5.330210 2.752199 3.850751 3.886432 2.176891 4.931217 4.974814 6.669539 3.433252 1.097150 3.915729 2.176862 7.822835 3.440868 8.780243 2.322202 4.532020 3.736309 3.801381 4.554592 6.804496 6.860509 4.348579 0.000000 7.526192 7.489558 7.137831 4.742106 5.193484 5.177098 3.451885 6.626743 6.603839 8.599701 2.175383 3.914355 1.095779 3.436804 8.987179 2.179539 9.721417 5.581912 4.670439 5.379530 5.370124 4.639173 9.087226 9.073455 2.489546 5.011501 0.000000 7.896150 7.967103 7.558752 4.732340 5.709039 5.739117 3.451993 7.050541 7.085680 8.983807 3.916116 2.177454 3.437705 1.095726 9.997075 2.178931 10.916640 4.678584 6.044409 5.483511 5.546310 6.060184 9.178662 9.218985 5.013669 2.502369 4.345385 0.000000 4.355295 2.879412 2.894369 5.428849 5.047771 4.466913 6.763159 3.953981 3.149906 2.225695 7.072378 7.951684 8.444595 9.197302 1.098677 9.419426 2.135731 5.772788 5.059296 5.971811 5.094081 4.469100 2.528737 3.122012 6.407616 8.028492 8.868721 10.111476 0.000000 8.603564 8.624588 8.281592 5.473863 6.228134 6.237831 3.946672 7.724822 7.733146 9.780852 3.443250 3.443591 2.182255 2.181254 10.485949 1.095525 11.319096 5.907335 6.105948 6.138146 6.170365 6.101195 10.130036 10.141573 4.340288 4.346897 2.513375 2.514136 10.467121 0.000000 4.681245 5.274143 4.443478 7.029851 6.148463 6.427109 8.331356 4.909917 5.235057 3.534979 8.523692 9.564367 9.868681 10.784216 2.142243 10.925286 1.096029 7.413795 6.005870 6.827795 7.254255 6.325882 4.199538 3.756387 7.757375 9.672790 10.191818 11.724734 2.487491 11.952905 0.000000 3.361154 5.275715 3.785211 6.398453 5.364471 6.153643 7.775395 3.951477 4.962799 2.789381 8.194840 8.864403 9.561253 10.144349 2.143012 10.461128 1.096631 6.591073 5.470376 5.825449 7.045681 6.303015 3.624431 2.462744 7.600779 8.829367 10.030096 11.000127 3.118743 11.514120 1.869705 0.000000 C14H15NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,10,5,6,7,4,8,9,3,1,2/E:(4,5)(6,7)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:32O1O1NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s2s3s6;s3;s7;s7;s11;s12;s10;s13s14;s15;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2062525 0.2149547 0.2033332 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= 8778 NPrTT= 44953 LenC2= 7831 LenP2D= 25897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.350995381282 -746.112392638562 0.238602742721 -746.606193373822 -0.493800735260 -746.710245863686 -0.104052489864 -746.715234987231 -0.004989123545 -746.718652959554 -0.003417972324 -746.718769736213 -0.000116776659 -746.718786542771 -0.000016806558 -746.718789437112 -0.000002894341 -746.718910060473 -0.000120623361 -746.718909489867 0.000000570606 -746.718910384067 -0.000000894200 -746.718910396852 -0.000000012785 -746.718910429867 -0.000000033016 -746.718910431695 -0.000000001828 -746.718910431779 -0.000000000084 -746.718910431788 -0.000000000008 -746.718910431772 0.000000000015 -746.718910432 18 7.429833793139e+02 -3.994657346613e+03 1.377035979914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084768. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.56D-15 1.01D-09 XBig12= 2.96D+02 8.09D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 1.38D+02 2.10D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 2.82D-01 7.09D-02. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 1.12D-04 9.55D-04. 67 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 2.01D-08 1.75D-05. 7 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 2.84D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 8.36D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.967 6.708 128.986 -3.559 -1.234 130.356 325.961 18.057 277.224 -5.467 -2.435 257.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1974.600S Tue Nov 7 21:10:24 2017 -18.76068 -18.76063 -14.06264 -10.02495 -10.02480 -9.93957 -9.93811 -9.92930 -9.92638 -9.92583 -9.91852 -9.91797 -9.91791 -9.91723 -9.91689 -9.90968 -9.89804 -0.98248 -0.96493 -0.86803 -0.79674 -0.76363 -0.71630 -0.68706 -0.68486 -0.68224 -0.63574 -0.59151 -0.58921 -0.55930 -0.53331 -0.51317 -0.48691 -0.46848 -0.45820 -0.45198 -0.42750 -0.42027 -0.41227 -0.40694 -0.40473 -0.39194 -0.38886 -0.38416 -0.37142 -0.36819 -0.35514 -0.34883 -0.33626 -0.32641 -0.32166 -0.31949 -0.31299 -0.31195 -0.30213 -0.24969 -0.23831 -0.23805 -0.23716 -0.22776 -0.21347 -0.08156 -0.04979 -0.04781 -0.03565 -0.02079 0.06865 0.08200 0.08346 0.08455 0.09592 0.10041 0.11360 0.12172 0.12433 0.12577 0.12693 0.12974 0.13030 0.14836 0.15171 0.15553 0.16288 0.17218 0.17834 0.18254 0.18881 0.19572 0.21264 0.21388 0.21813 0.22997 0.23804 0.25109 0.25422 0.26164 0.26344 0.27105 0.27485 0.28561 0.30198 0.30527 0.31188 0.31451 0.32307 0.32623 0.33665 0.34745 0.35111 0.35663 0.36091 0.36381 0.37792 0.38401 0.38560 0.38860 0.39657 0.40527 0.41601 0.42232 0.42933 0.43948 0.45489 0.46079 0.46781 0.47955 0.48183 0.48568 0.50204 0.50681 0.51312 0.53743 0.55550 0.56063 0.57949 0.59222 0.60178 0.61427 0.62076 0.64236 0.65252 0.66426 0.69167 0.70489 0.73789 0.76654 0.77255 0.79064 0.80117 0.82574 0.83597 0.86682 0.87481 0.89550 0.91283 0.92557 0.93114 0.95170 0.95607 0.96826 1.00475 1.02030 1.03331 1.05398 1.06435 1.09351 1.10236 1.12782 1.14439 1.15273 1.16931 1.18006 1.22276 1.26461 1.29732 1.32076 1.33067 1.39321 1.43313 1.49169 1.50476 1.66956 1.69996 22.28730 22.40298 22.42194 22.44224 22.52976 22.54501 22.58255 22.60616 22.64174 22.64287 22.66977 22.68598 22.68754 22.76681 31.48969 41.53951 41.54561 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 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 -0.223734 -0.224015 -0.178457 -0.277600 -0.531694 -0.531548 0.555181 0.199562 0.185405 -0.442826 -0.389122 -0.458398 -0.250231 -0.218605 -0.023524 -0.240879 -0.556853 0.240348 0.245250 0.271400 0.272309 0.244298 0.251152 0.241626 0.224196 0.235140 0.227860 0.229340 0.247629 0.232506 0.215510 0.228776 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 O O N C C C C C C C C C C C C C C -0.223734 -0.224015 -0.178457 -0.037252 -0.015044 -0.014942 0.555181 0.199562 0.185405 0.049951 -0.164926 -0.223258 -0.022371 0.010735 0.224106 -0.008373 -0.112567 0.00000 1.22272793e+00 -6.37323189e-02 2.07493508e-01 2.15967209e+02 6.70791767e+00 1.28986476e+02 -3.55899624e+00 -1.23404699e+00 1.30355616e+02 -6.9368 -0.0009 -0.0005 0.0007 6.1904 12.6336 31.6333 38.2620 46.7467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5256 38.2402 46.6959 70.0157 78.5919 93.9323 102.6090 162.1456 203.3143 256.2810 274.1262 306.0209 341.9744 390.8108 404.2472 422.1738 440.0051 475.9638 502.2584 520.5214 586.2826 590.5451 609.4017 616.4689 632.2141 648.9113 706.4760 759.4043 772.8613 849.9356 850.9744 867.5827 877.3515 919.2156 921.0625 931.6182 961.6235 974.8343 990.6388 996.7359 1006.8693 1011.6871 1017.0182 1027.7896 1069.4734 1086.4455 1111.7022 1129.9109 1158.7952 1173.7379 1190.5051 1207.6150 1219.4526 1237.1201 1267.1385 1274.9243 1285.0018 1301.7216 1321.3334 1329.5040 1335.9688 1355.3070 1361.5492 1388.9363 1426.6886 1438.8810 1443.7084 1445.5806 1449.2922 1484.4058 1586.4038 1594.2221 1613.8719 1629.8319 1661.2211 2983.1054 2990.2390 3002.0529 3037.1991 3079.0087 3083.0949 3090.9025 3107.5207 3111.2724 3118.6056 3124.3229 3134.2428 3146.0709 3164.8570 3201.0809 3.9436 4.6140 4.4188 2.9027 4.2311 2.7970 6.0394 3.1320 5.5976 4.2298 2.9643 4.2377 4.8466 2.3096 2.8072 3.3921 3.1910 2.9734 3.6210 3.4938 3.5766 3.2798 3.5283 6.3850 2.8182 4.6961 1.6668 3.2391 1.9660 2.5659 1.5217 1.6239 1.8287 1.4405 2.5907 2.1805 1.3327 1.3898 6.2714 1.3195 1.9594 1.9785 1.7750 2.2668 3.2613 1.6877 3.5556 1.6234 1.7634 1.0568 1.1122 1.8891 2.2977 1.5547 1.5129 1.3077 1.2491 2.5841 1.4370 1.3456 1.6716 1.4274 1.8049 4.0484 1.1617 1.0808 1.1360 2.0030 1.1048 2.2973 11.2513 5.9485 6.1434 10.0064 4.6386 1.0744 1.0659 1.0751 1.0604 1.0944 1.0957 1.0601 1.0983 1.0877 1.0873 1.0992 1.0900 1.0955 1.1014 1.1149 0.0023 0.0040 0.0057 0.0084 0.0154 0.0145 0.0375 0.0485 0.1363 0.1637 0.1312 0.2338 0.3339 0.2078 0.2703 0.3562 0.3640 0.3969 0.5382 0.5577 0.7243 0.6739 0.7720 1.4297 0.6637 1.1651 0.4902 1.1006 0.6919 1.0921 0.6493 0.7202 0.8293 0.7171 1.2949 1.1150 0.7261 0.7782 3.6262 0.7724 1.1703 1.1931 1.0817 1.4108 2.1978 1.1737 2.5891 1.2212 1.3951 0.8578 0.9288 1.6231 2.0131 1.4019 1.4312 1.2524 1.2152 2.5799 1.4782 1.4013 1.7578 1.5448 1.9714 4.6015 1.3932 1.3184 1.3950 2.4661 1.3672 2.9824 16.6832 8.9075 9.4275 15.6608 7.5421 5.6331 5.6153 5.7086 5.7634 6.1131 6.1366 5.9673 6.2486 6.2034 6.2306 6.3219 6.3086 6.3885 6.4997 6.7311 0.0758 0.2762 0.1890 0.0565 0.0132 0.3594 9.5771 0.7988 0.8687 0.9241 3.7206 5.4953 16.9600 2.2626 0.0022 9.9797 1.5426 4.9187 25.2757 3.0473 1.8467 15.0645 6.7118 0.2735 11.9790 3.8625 49.1021 11.3008 55.4801 3.8106 1.2400 0.4276 13.5225 3.5121 9.0908 8.2085 78.8201 0.0557 0.4019 0.1032 6.1588 5.2145 21.9305 7.4630 4.8269 6.5809 13.2337 90.6682 9.0440 0.0476 0.1990 0.5647 120.9850 9.9624 44.6716 0.7849 5.6014 150.0332 8.0527 16.8303 93.0205 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