Gaussian 09 GINC-KIMIK2030 CBGUSER 000170614 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:8.2,9.2,11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s4s5;s1s3;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31278.inp" -scrdir="/scratch/" chk=000170614.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000170614 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 11 13 12 14 6 7 11 12 8 15 16 9 17 18 10 19 20 10 21 22 23 24 25 26 27 28 1.1764 1.1764 1.4543 1.178 1.4541 1.178 1.5457 1.5457 1.5409 1.5403 1.5286 1.099 1.0963 1.5285 1.097 1.0985 1.5245 1.0963 1.0959 1.5246 1.0959 1.0963 1.0958 1.0971 1.0988 1.0974 1.0987 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 7 7 11 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 3 3 3 5 5 25 4 4 4 5 5 27 3 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 12 12 12 12 12 12 13 14 7 11 12 11 12 12 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 114.7662 114.7731 109.8704 110.5655 108.9522 110.5553 108.9612 107.8827 113.4232 108.8694 111.6724 107.6799 109.2818 105.535 113.4269 111.0262 109.418 108.2341 108.0892 106.3643 111.6932 109.3085 110.1869 109.288 109.7909 106.4276 111.6922 110.1606 109.3392 109.7273 109.3506 106.4265 111.8884 109.6878 109.3188 109.684 109.3048 106.8235 108.1204 110.9619 109.8931 111.0606 110.715 106.1019 108.0947 111.3052 110.0733 111.4357 109.4559 106.469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 1 2 1 2 13 14 13 14 3 4 3 4 25 27 25 27 -1 -1 -2 -2 180.2219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2369 180.1243 180.1345 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 13 13 13 14 14 14 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 25 26 5 27 28 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 -179.3029 -57.279 59.7524 -179.2616 -56.571 61.2351 51.6944 -68.1626 175.7088 -70.6053 169.5378 53.4092 170.9959 51.139 -64.9897 -51.6921 -173.8254 69.0745 70.6136 -51.5197 -168.6198 -170.9881 66.8786 -50.2215 -59.762 178.2748 60.6703 178.3403 56.3771 -61.2273 59.2866 -62.6765 179.719 -179.7582 57.6309 -59.8659 -59.8922 177.497 60.0001 60.1713 -62.4396 -179.9365 -53.789 -174.8574 68.5215 66.743 -54.3254 -170.9465 -179.0947 59.8369 -56.7842 53.7809 -68.4294 174.948 177.4535 55.2433 -61.3793 -67.7325 170.0573 53.4346 54.1365 176.0943 -67.087 175.2168 -62.8254 53.9933 -68.4008 53.5569 170.3757 -54.1317 -176.0915 67.0999 68.327 -53.6329 -170.4414 -175.2922 62.748 -54.0606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5914 LenP2D= 20455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.49D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00342 0.00404 0.00482 0.00600 0.00672 0.00972 0.01861 0.02087 0.03114 0.03577 0.03923 0.04184 0.04422 0.04452 0.04608 0.04743 0.04778 0.04878 0.04953 0.04989 0.05150 0.05456 0.05506 0.05770 0.05824 0.06376 0.06691 0.08121 0.08178 0.08199 0.08403 0.08490 0.08551 0.08840 0.11218 0.11320 0.11965 0.12110 0.12230 0.13351 0.13724 0.13977 0.14800 0.15152 0.16531 0.20176 0.22329 0.22706 0.25072 0.26901 0.27387 0.27783 0.28233 0.28576 0.29285 0.29534 0.29881 0.32238 0.33727 0.33825 0.33834 0.33855 0.33965 0.34009 0.34036 0.34095 0.34096 0.34123 0.34141 0.34167 0.34213 0.35215 0.37703 1.09798 1.16992 1.17687 1.19983 RFO step: Lambda=-4.11041493D-08. 1 2 0.00037014 0.00000020 0.00000014 0.00000003 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 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 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 2.30862 2.30833 2.74418 2.30227 2.74498 2.30272 2.93996 2.94216 2.94090 2.93741 2.92365 2.09830 2.09210 2.92635 2.09248 2.09713 2.92185 2.09130 2.09570 2.92410 2.09547 2.09168 2.09152 2.09733 2.09301 2.08903 2.09366 2.09441 2.59815 2.59117 1.92059 1.94448 1.87834 1.90480 1.92006 1.89530 1.97510 1.89059 1.91194 1.89382 1.92254 1.86634 1.98591 1.91335 1.88076 1.92957 1.89219 1.85680 1.94448 1.90643 1.92157 1.92363 1.91166 1.85394 1.94395 1.92842 1.90421 1.90941 1.92371 1.85200 1.93939 1.92562 1.90443 1.92414 1.90402 1.86450 1.94742 1.90808 1.90928 1.89141 1.92333 1.88307 1.95363 1.90764 1.91217 1.90212 1.90057 1.88649 3.23360 3.23785 3.30234 3.28680 3.00164 -1.18965 0.86885 3.07083 -1.10337 0.96072 0.90672 -1.19393 3.05936 -1.20843 2.97411 0.94421 2.99888 0.89823 -1.13167 -0.89681 -3.06750 1.20179 1.24192 -0.92877 -2.94266 -2.96347 1.14902 -0.86487 -0.99562 -3.09731 1.12907 -3.11995 1.06154 -0.99526 1.07011 -1.03159 -3.08839 -3.13493 1.03607 -1.01810 -1.04243 3.12857 1.07439 1.04116 -1.07102 -3.12520 -0.96198 -3.09125 1.16251 1.13683 -0.99244 -3.02186 -3.10877 1.04515 -0.98427 0.93566 -1.19035 3.06317 3.09759 0.97159 -1.05808 -1.15649 3.00069 0.97102 0.96992 3.10961 -1.13022 3.08921 -1.05429 0.98907 -1.16032 0.97937 3.02272 -0.95390 -3.09444 1.14649 1.18310 -0.95745 -2.99970 -3.07007 1.07257 -0.96968 -0.00001 -0.00001 -0.00005 0.00009 -0.00005 0.00007 0.00001 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00013 -0.00001 -0.00013 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00021 -0.00012 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00011 0.00004 0.00000 -0.00008 -0.00010 0.00003 0.00010 0.00004 -0.00002 -0.00006 -0.00009 -0.00016 -0.00005 -0.00036 -0.00028 0.00184 0.00193 0.00189 0.00115 0.00121 0.00118 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00014 0.00002 0.00001 -0.00014 0.00002 0.00004 -0.00011 0.00005 0.00001 -0.00011 0.00004 0.00001 -0.00011 0.00004 0.00001 -0.00012 0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 0.00002 0.00003 0.00004 0.00005 0.00007 0.00007 0.00004 0.00005 0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00003 -0.00002 -0.00002 0.00010 -0.00002 0.00009 -0.00001 -0.00011 0.00008 0.00006 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00005 0.00003 0.00004 -0.00030 -0.00016 0.00001 0.00005 0.00007 -0.00009 -0.00003 -0.00001 -0.00002 0.00007 0.00001 -0.00004 0.00002 -0.00004 -0.00007 -0.00003 0.00002 0.00000 0.00008 0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00015 -0.00006 -0.00001 -0.00010 0.00001 0.00009 0.00006 -0.00007 -0.00002 -0.00008 0.00019 0.00016 -0.00003 -0.00018 -0.00090 -0.00097 -0.00101 -0.00012 -0.00014 -0.00014 0.00010 0.00011 0.00011 0.00017 0.00018 0.00019 0.00011 0.00012 0.00012 -0.00013 -0.00006 -0.00006 -0.00012 -0.00005 -0.00005 -0.00020 -0.00013 -0.00013 -0.00023 -0.00018 -0.00002 -0.00021 -0.00016 0.00000 -0.00011 -0.00007 0.00009 0.00023 0.00016 0.00031 0.00027 0.00020 0.00034 0.00014 0.00007 0.00021 -0.00001 -0.00007 -0.00009 0.00004 -0.00001 -0.00004 -0.00002 -0.00007 -0.00010 0.00012 0.00015 0.00012 0.00003 0.00006 0.00003 0.00009 0.00011 0.00009 0.00000 0.00001 0.00002 0.00005 0.00006 0.00008 0.00006 0.00007 0.00008 -0.00007 -0.00008 -0.00010 -0.00009 -0.00010 -0.00012 -0.00005 -0.00006 -0.00008 -0.00002 -0.00001 -0.00015 0.00009 -0.00016 0.00006 0.00001 -0.00012 0.00010 0.00007 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 0.00004 0.00007 0.00004 0.00005 -0.00051 -0.00028 0.00001 0.00004 0.00009 -0.00008 -0.00007 0.00001 -0.00002 0.00007 0.00001 -0.00004 0.00002 -0.00005 -0.00006 -0.00005 0.00001 0.00001 0.00009 0.00001 -0.00002 0.00005 -0.00002 0.00005 -0.00006 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00005 0.00009 0.00019 -0.00006 -0.00008 -0.00019 0.00004 0.00018 0.00010 -0.00009 -0.00008 -0.00016 0.00004 0.00011 -0.00039 -0.00047 0.00094 0.00095 0.00088 0.00103 0.00107 0.00104 0.00006 0.00007 0.00009 0.00014 0.00015 0.00016 0.00005 0.00006 0.00007 -0.00014 -0.00007 -0.00005 -0.00014 -0.00007 -0.00006 -0.00022 -0.00014 -0.00013 -0.00022 -0.00032 0.00000 -0.00020 -0.00030 0.00002 -0.00007 -0.00017 0.00014 0.00025 0.00005 0.00035 0.00028 0.00008 0.00038 0.00014 -0.00005 0.00024 0.00001 -0.00007 -0.00009 0.00006 -0.00002 -0.00004 0.00000 -0.00008 -0.00011 0.00016 0.00019 0.00016 0.00005 0.00008 0.00005 0.00013 0.00016 0.00013 0.00002 0.00004 0.00006 0.00010 0.00013 0.00015 0.00010 0.00012 0.00014 -0.00011 -0.00013 -0.00016 -0.00013 -0.00015 -0.00017 -0.00010 -0.00012 -0.00014 2.30860 2.30832 2.74403 2.30236 2.74482 2.30279 2.93997 2.94204 2.94100 2.93748 2.92364 2.09833 2.09211 2.92633 2.09250 2.09714 2.92186 2.09131 2.09571 2.92414 2.09549 2.09169 2.09153 2.09734 2.09306 2.08910 2.09371 2.09446 2.59764 2.59090 1.92060 1.94452 1.87843 1.90472 1.91999 1.89532 1.97508 1.89067 1.91194 1.89378 1.92256 1.86629 1.98584 1.91330 1.88077 1.92958 1.89228 1.85681 1.94446 1.90648 1.92155 1.92368 1.91160 1.85394 1.94393 1.92843 1.90420 1.90939 1.92373 1.85202 1.93935 1.92565 1.90441 1.92416 1.90401 1.86451 1.94748 1.90816 1.90947 1.89135 1.92325 1.88287 1.95367 1.90782 1.91227 1.90203 1.90048 1.88633 3.23363 3.23796 3.30195 3.28633 3.00258 -1.18870 0.86973 3.07187 -1.10230 0.96176 0.90679 -1.19385 3.05945 -1.20829 2.97426 0.94437 2.99893 0.89829 -1.13160 -0.89695 -3.06757 1.20174 1.24178 -0.92884 -2.94272 -2.96369 1.14888 -0.86500 -0.99583 -3.09763 1.12907 -3.12015 1.06124 -0.99524 1.07003 -1.03176 -3.08825 -3.13468 1.03612 -1.01776 -1.04216 3.12865 1.07477 1.04131 -1.07107 -3.12496 -0.96197 -3.09132 1.16242 1.13689 -0.99246 -3.02190 -3.10877 1.04506 -0.98437 0.93582 -1.19015 3.06333 3.09765 0.97167 -1.05803 -1.15637 3.00084 0.97114 0.96994 3.10965 -1.13016 3.08932 -1.05416 0.98921 -1.16022 0.97949 3.02287 -0.95401 -3.09458 1.14633 1.18297 -0.95760 -2.99987 -3.07016 1.07245 -0.96982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.002589 0.000370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.773634e-08 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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 11 13 12 14 6 7 11 12 8 15 16 9 17 18 10 19 20 10 21 22 23 24 25 26 27 28 1.2217 1.2215 1.4522 1.2183 1.4526 1.2185 1.5558 1.5569 1.5563 1.5544 1.5471 1.1104 1.1071 1.5486 1.1073 1.1098 1.5462 1.1067 1.109 1.5474 1.1089 1.1069 1.1068 1.1099 1.1076 1.1055 1.1079 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 6 6 6 7 7 11 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 3 3 3 5 5 25 4 4 4 5 5 27 3 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 12 12 12 12 12 12 13 14 7 11 12 11 12 12 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 148.8632 148.4633 110.0415 111.4105 107.621 109.137 110.0114 108.5929 113.1648 108.3231 109.5459 108.5077 110.1533 106.9332 113.7841 109.6271 107.7597 110.5563 108.4146 106.387 111.4105 109.2304 110.098 110.2161 109.5299 106.2229 111.3803 110.4902 109.103 109.401 110.2204 106.1115 111.1189 110.33 109.1158 110.245 109.0921 106.8281 111.5792 109.3248 109.3939 108.3697 110.1989 107.8918 111.9348 109.2998 109.5593 108.9833 108.8945 108.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 1 2 1 13 14 13 3 4 3 25 27 25 -1 -1 -2 185.2714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.5152 189.2103 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 13 13 13 14 14 14 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 25 26 5 27 28 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 171.9812 -68.1621 49.7813 175.9457 -63.2183 55.0452 51.9513 -68.4069 175.2884 -69.2378 170.404 54.0993 171.8232 51.465 -64.8397 -51.3835 -175.7549 68.8577 71.1568 -53.2146 -168.602 -169.7943 65.8343 -49.5532 -57.0446 -177.4629 64.691 -178.7599 60.8218 -57.0244 61.3127 -59.1056 -176.9518 -179.618 59.3626 -58.333 -59.727 179.2536 61.558 59.6543 -61.365 -179.0607 -55.1176 -177.1158 66.6072 65.1355 -56.8627 -173.1398 -178.1193 59.8826 -56.3945 53.6094 -68.2018 175.5067 177.4791 55.6679 -60.6236 -66.2622 171.9266 55.6351 55.5725 178.1676 -64.7569 176.9988 -60.4061 56.6694 -66.4812 56.1139 173.1894 -54.6542 -177.2985 65.6892 67.7864 -54.8578 -171.8702 -175.9019 61.4539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:8.2,9.2,11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s4s5;s1s3;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.628469 0.000000 2.354395 5.164231 0.000000 5.171631 2.354391 3.386225 0.000000 4.638208 4.637429 2.425523 2.424491 0.000000 5.123604 5.753233 2.902102 3.782652 1.545694 0.000000 5.779532 5.086957 3.799327 2.870726 1.545699 2.530313 0.000000 5.583444 7.126872 3.726858 4.987141 2.569841 1.528558 2.954352 0.000000 6.189973 6.601660 4.460138 4.337571 2.569893 2.954405 1.528550 2.526119 0.000000 6.560574 7.393693 4.731023 5.195393 2.994932 2.526522 2.526543 1.524500 1.524554 0.000000 3.246545 5.048091 1.454281 2.849749 1.540887 2.537086 2.536934 3.156835 3.156800 3.746842 0.000000 5.042982 3.246664 2.841037 1.454103 1.540283 2.511596 2.511740 3.894505 3.894620 4.348867 2.490863 0.000000 1.176407 5.824314 1.177993 4.209514 3.508822 3.994397 4.746256 4.598525 5.263852 5.596475 2.222143 3.920452 0.000000 5.827624 1.176353 4.204963 1.178044 3.507946 4.723501 3.959507 6.036735 5.460737 6.280477 3.926930 2.222112 4.943505 0.000000 6.117986 5.737314 3.824820 4.015229 2.166972 1.099009 2.820974 2.136511 3.362068 2.795770 3.475476 2.658802 4.964979 4.808618 0.000000 4.656249 5.904519 2.529371 4.137475 2.200574 1.096269 3.497837 2.155223 3.957270 3.468575 2.752487 2.812756 3.558306 4.959345 1.747853 0.000000 5.804993 4.750239 4.074310 2.589679 2.193016 3.492259 1.096988 3.945026 2.142239 3.460054 2.728282 2.819842 4.873730 3.641304 3.836784 4.352477 0.000000 6.708796 5.021438 4.584303 3.111026 2.173675 2.836572 1.098495 3.378467 2.141464 2.810017 3.478158 2.660617 5.623373 4.007736 2.685357 3.846841 1.757582 0.000000 6.274530 7.894237 4.477823 5.877745 3.504651 2.155575 3.934313 1.096282 3.466449 2.151754 4.141242 4.655316 5.322424 6.858487 2.419317 2.478221 4.971578 4.174341 0.000000 4.878312 7.476683 3.387697 5.264034 2.890947 2.166463 3.400740 1.095882 2.839262 2.157869 2.902899 4.311745 4.031006 6.357590 3.049816 2.471798 4.216495 4.081273 1.755651 0.000000 5.608972 6.938579 4.233017 4.603695 2.889894 3.399381 2.166155 2.837758 1.095926 2.157140 2.901605 4.310998 4.825981 5.770138 4.066533 4.235374 2.445834 3.052135 3.833789 2.714098 0.000000 7.173772 7.078392 5.497570 4.927924 3.505057 3.935084 2.156002 3.467055 1.096338 2.152643 4.140896 4.655985 6.280393 5.984849 4.157264 4.981462 2.473406 2.420409 4.281854 3.835316 1.755718 0.000000 7.053612 8.438008 5.464105 6.196075 3.985224 3.471417 3.471404 2.156486 2.156486 1.095787 4.496431 5.402409 6.197620 7.308414 3.792029 4.290674 4.278418 3.804542 2.499721 2.448011 2.447499 2.500161 0.000000 7.417809 7.447006 5.410789 5.421035 3.408440 2.821126 2.821052 2.152771 2.152640 1.097121 4.478651 4.503936 6.384474 6.405790 2.644685 3.803915 3.805500 2.660676 2.437953 3.056340 3.055789 2.439203 1.760773 0.000000 3.361637 4.646797 2.113236 2.518667 2.190594 3.500950 2.765038 4.126690 3.525142 4.455392 1.098843 2.760862 2.547576 3.548445 4.325619 3.784727 2.499891 3.718443 5.158706 3.877107 3.174676 4.336663 5.181573 5.162997 0.000000 3.368973 6.107053 2.098844 3.850356 2.185114 2.793475 2.797799 2.838157 2.842513 3.352309 1.097353 3.461372 2.546501 4.968094 3.827588 3.078987 3.055559 3.835276 3.835060 2.285602 2.289975 3.839967 3.877702 4.274921 1.755135 0.000000 4.643496 3.360330 2.512478 2.117172 2.194643 2.748530 3.484715 4.226900 4.737948 4.994983 2.764160 1.098673 3.544008 2.548246 2.951510 2.601719 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3.744944 5.069831 2.589918 1.547130 2.979398 0.000000 6.744424 6.605760 4.475852 4.478244 2.601290 2.987988 1.548560 2.551288 0.000000 6.881778 7.616488 4.765934 5.312261 3.029971 2.555537 2.557240 1.546178 1.547366 0.000000 3.782190 5.138264 1.452157 2.950905 1.556256 2.570991 2.536648 3.182403 3.173125 3.785089 0.000000 5.162820 3.779632 2.961621 1.452578 1.554410 2.510118 2.548833 3.915660 3.946836 4.390464 2.526008 0.000000 1.221668 6.269206 1.218309 4.509932 3.702049 4.010774 5.038834 4.645907 5.574577 5.786281 2.573254 4.051982 0.000000 6.280491 1.221516 4.488624 1.218547 3.708722 5.021812 4.035220 6.285269 5.536105 6.464179 4.031438 2.571393 5.330334 0.000000 6.017997 6.332248 3.929199 4.019844 2.177029 1.110373 2.839259 2.171904 3.396215 2.824464 3.512458 2.646235 4.962443 5.142485 0.000000 4.349437 6.474705 2.583063 4.124298 2.190549 1.107090 3.509923 2.190776 3.993333 3.515358 2.763373 2.777254 3.398703 5.274280 1.781755 0.000000 6.444567 4.504969 4.086581 2.689194 2.192774 3.510799 1.107290 3.985200 2.197338 3.520405 2.713276 2.833596 5.240231 3.541729 3.848438 4.350988 0.000000 7.070779 5.166674 4.639239 3.174060 2.170164 2.834933 1.109752 3.396474 2.171477 2.833866 3.480231 2.671974 5.856979 4.118812 2.672892 3.843748 1.775106 0.000000 6.149366 8.382690 4.494650 5.954654 3.534367 2.178572 3.981531 1.106666 3.512359 2.190425 4.169503 4.680920 5.259500 7.163544 2.474630 2.517992 5.030709 4.219170 0.000000 5.025470 7.743746 3.352086 5.345641 2.898324 2.191494 3.405983 1.108994 2.845120 2.183342 2.905473 4.326166 4.086076 6.551842 3.093920 2.510197 4.235279 4.089134 1.772097 0.000000 6.302304 6.853151 4.215506 4.776258 2.930336 3.436532 2.197683 2.854533 1.108873 2.182628 2.918806 4.376784 5.190258 5.814720 4.107923 4.268017 2.519355 3.095955 3.861194 2.701389 0.000000 7.798274 6.975567 5.518149 5.069842 3.541152 3.981156 2.178327 3.511830 1.106872 2.191679 4.156563 4.714094 6.623933 6.004883 4.203896 5.031682 2.528469 2.464366 4.354657 3.859187 1.770870 0.000000 7.446641 8.623744 5.505569 6.341761 4.040686 3.516728 3.517603 2.191970 2.191929 1.106785 4.561077 5.462061 6.421403 7.486882 3.830880 4.358086 4.363246 3.840901 2.538031 2.501316 2.491165 2.544780 0.000000 7.641202 7.725612 5.456295 5.493978 3.422965 2.829971 2.838898 2.178619 2.179352 1.109857 4.505591 4.516472 6.529324 6.595428 2.645580 3.837465 3.849273 2.664406 2.496977 3.093350 3.091665 2.490834 1.779884 0.000000 4.159522 4.418588 2.097612 2.561226 2.176023 3.515898 2.756176 4.172165 3.574191 4.521328 1.107575 2.729386 3.031075 3.438159 4.326973 3.768177 2.468574 3.697519 5.204588 3.918017 3.257818 4.378280 5.289932 5.199652 0.000000 4.080473 6.097780 2.096888 3.946585 2.198188 2.858119 2.751936 2.887395 2.804156 3.376198 1.105468 3.495975 2.971040 5.018564 3.887163 3.153534 2.994829 3.803741 3.894421 2.323814 2.235833 3.793371 3.932506 4.293886 1.789160 0.000000 4.472211 4.132166 2.604055 2.097923 2.182679 2.721173 3.506213 4.211527 4.764010 5.010459 2.757742 1.107920 3.490237 3.010543 2.941203 2.524003 3.833161 3.700214 4.839980 4.514476 5.082921 5.637430 6.045853 5.191342 3.088573 3.783073 0.000000 6.131185 4.100177 3.962304 2.101496 2.181813 2.711156 2.786018 4.116677 4.167068 4.439977 3.489128 1.108314 5.045379 2.987702 2.371063 3.112699 3.218342 2.447513 4.738223 4.768172 4.831900 4.798318 5.546195 4.288049 3.747148 4.344558 1.793971 0.000000 0.6399293 0.5105040 0.3176530 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= 164 165 165 165 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5882 LenP2D= 20226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.59D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.198762366955 -648.226101823787 -0.027339456832 -648.510847623500 -0.284745799713 -648.517227384190 -0.006379760690 -648.520153090208 -0.002925706018 -648.521852319161 -0.001699228952 -648.522088156883 -0.000235837723 -648.522089986321 -0.000001829438 -648.522092345894 -0.000002359573 -648.522179071580 -0.000086725686 -648.522179422665 -0.000000351085 -648.522179354323 0.000000068342 -648.522179434901 -0.000000080579 -648.522179446594 -0.000000011693 -648.522179446879 -0.000000000285 -648.522179446917 -0.000000000038 -648.522179446913 0.000000000003 -648.522179446938 -0.000000000025 -648.522179447 18 6.467559998671e+02 -3.301533113120e+03 1.111818432719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30881452e+00 -6.92734505e-01 -1.26961095e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015404446 0.066789660 0.021044318 0.067898028 -0.020490726 -0.011997245 -0.015841322 -0.082614711 -0.037333337 -0.083143808 0.027012412 0.025971796 -0.001598072 -0.003014799 -0.002501801 -0.000071137 -0.001570044 -0.002457943 -0.000867419 0.001204540 0.003694742 -0.001435400 0.000725980 -0.002031804 -0.001702593 -0.001464423 0.001261130 -0.005751694 0.000483870 0.001536337 -0.014717790 -0.033572233 0.001735941 -0.036519293 0.006170570 -0.006138283 0.017338289 0.063423185 0.010289077 0.063856764 -0.017870974 -0.001386950 0.001458924 -0.007558335 -0.003029035 0.005414278 0.005956888 -0.001422394 0.007595742 0.000180878 0.002548614 0.001698040 -0.005487457 -0.004877885 -0.003779539 0.001817124 -0.005920492 -0.001045047 0.007431188 0.003545794 -0.000950209 0.006650647 0.005037336 -0.001291350 -0.004826962 0.005180411 -0.007582859 0.000441939 0.001852261 -0.000388266 -0.007039500 -0.004109345 0.005710992 -0.004664286 0.001450453 -0.006606104 0.000406707 0.000569059 0.000127167 0.007093589 -0.000880371 -0.003210771 -0.005614727 -0.001630384 0.083143808 0.021712790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.576243300729 -648.576293134037 -0.000049833309 -648.576288701571 0.000004432466 -648.576293508026 -0.000004806454 -648.576346121003 -0.000052612978 -648.576346488580 -0.000000367577 -648.576346380330 0.000000108251 -648.576346524143 -0.000000143814 -648.576346549581 -0.000000025438 -648.576346550216 -0.000000000635 -648.576346550289 -0.000000000073 -648.576346550333 -0.000000000044 -648.576346550335 -0.000000000002 -648.576346550 13 6.453511636339e+02 -3.252834134658e+03 1.088278562886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.807419 -18.807202 -14.037860 -14.037696 -10.032523 -10.032489 -9.965423 -9.964630 -9.936975 -9.907065 -9.906467 -9.904532 -9.903529 -9.901467 -1.004850 -1.004620 -0.887316 -0.880958 -0.785767 -0.726946 -0.687363 -0.683213 -0.647208 -0.567996 -0.551471 -0.515612 -0.492628 -0.474599 -0.458994 -0.440145 -0.430341 -0.424188 -0.423205 -0.410002 -0.404714 -0.395506 -0.395327 -0.387627 -0.377429 -0.364784 -0.344151 -0.340730 -0.337579 -0.323004 -0.311912 -0.289486 -0.280745 -0.273690 -0.259159 -0.248556 -0.245619 -0.241752 -0.028681 -0.020343 0.003854 0.006501 0.037642 0.042842 0.070403 0.080727 0.092735 0.094211 0.097787 0.106916 0.116820 0.123643 0.127877 0.139850 0.149398 0.156007 0.164941 0.174258 0.176533 0.178990 0.188877 0.192917 0.196264 0.201377 0.211124 0.216123 0.223770 0.238632 0.248974 0.253109 0.258814 0.265568 0.272082 0.281970 0.289258 0.304220 0.306258 0.318633 0.326584 0.336683 0.351655 0.359968 0.368972 0.379223 0.400527 0.412380 0.426711 0.429785 0.449355 0.458818 0.490521 0.508148 0.509905 0.537939 0.556822 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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0.85253 0.86040 -0.07206 -0.05184 -0.05361 1.17428 0.81416 0.71839 0.66520 0.86133 0.92396 0.87690 0.07037 0.21017 0.15607 1.17429 0.81416 0.71914 0.65976 0.88211 0.87656 0.90134 0.11135 0.15364 0.17861 1.17429 0.81424 0.72150 0.63735 0.86826 0.88645 0.90243 0.10239 0.15131 0.15279 1.17429 0.81424 0.72118 0.63488 0.85303 0.91819 0.88414 0.06367 0.21517 0.14621 1.17430 0.81428 0.72304 0.62500 0.89511 0.88370 0.87427 0.15155 0.13637 0.10835 1.17432 0.81418 0.73183 0.69553 0.95418 0.80628 0.87678 0.24281 0.08337 0.13777 1.17434 0.81415 0.73296 0.70057 0.82543 0.96150 0.84526 0.08593 0.24262 0.12369 1.17445 0.81452 0.78626 0.27947 0.82046 0.92658 0.79401 0.14596 0.11348 0.14647 1.17445 0.81452 0.78657 0.28084 0.91491 0.82297 0.80273 0.12226 0.14905 0.13481 0.51297 0.29363 0.51243 0.25924 0.51291 0.26159 0.51339 0.28442 0.51428 0.27955 0.51526 0.27960 0.51560 0.28184 0.51413 0.27745 0.51497 0.27510 0.51313 0.29698 0.50955 0.22852 0.51376 0.23957 0.50916 0.23337 0.51183 0.24954 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.181756 -0.180819 0.035598 0.040945 0.401799 -0.470823 -0.470964 -0.410995 -0.425013 -0.385974 -0.517041 -0.506444 -0.001661 -0.003099 0.193402 0.228330 0.225504 0.202188 0.206165 0.205140 0.202557 0.208421 0.209937 0.189891 0.261925 0.246674 0.257478 0.238637 0.00000 -1.75263211e+00 -9.54568145e-01 -1.70345507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4547 -2.4263 -0.4330 5.0911 -96.5261 -100.3777 -79.9267 3.3329 -4.1653 5.7452 -4.2492 -8.1009 12.3502 3.3329 -4.1653 5.7452 -51.1565 -73.0071 0.3025 -22.7570 35.8089 -16.1457 9.6587 4.3589 6.6556 9.4143 -2682.5073 -2117.5466 -401.9320 155.1870 -119.9022 -67.4566 159.5924 -43.4937 102.7361 -750.8406 -454.9891 -343.6522 68.5512 -23.4426 0.1016 0 -648.5763466 3.204E-9 3.219E-5 -3.1592111,-6.0228308,9.182042,2.4779642,-3.0967795,4.2714114 C01 [X(C10H14N2O2)] -1.7526321 -0.9545681 -0.1703455 @ -0.000000333 -0.000010952 0.000042585 -0.000015229 -0.000021387 -0.000001391 -0.000017349 -0.000137888 0.000031828 -0.000104260 -0.000001364 -0.000047686 -0.000044379 -0.000026391 -0.000008049 0.000004079 0.000006931 0.000017584 -0.000001157 0.000009801 -0.000025862 0.000004832 -0.000000054 -0.000019123 0.000006966 0.000000472 -0.000006875 -0.000009431 0.000007997 -0.000014171 0.000022335 0.000082325 -0.000028851 0.000081832 -0.000016520 0.000082889 0.000032700 0.000100427 0.000013173 0.000074365 0.000001077 0.000034873 -0.000002337 0.000010289 -0.000015997 0.000009356 0.000010329 -0.000001979 -0.000001211 -0.000007259 -0.000001942 0.000002143 -0.000004125 -0.000017660 0.000001854 0.000018067 -0.000007661 0.000003504 0.000004112 0.000006067 -0.000006346 0.000001747 -0.000003060 -0.000005986 -0.000010059 -0.000016884 -0.000005647 0.000001046 -0.000014865 0.000001153 0.000005014 -0.000022686 -0.000003982 -0.000017225 0.000026734 -0.000014715 -0.000018622 0.000033173 -0.000005184 0.000010343 -0.000011798 -0.000007572 0.000001870 -0.000022367 180.11919999999992 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:8.2,9.2,11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s4s5;s1s3;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000170614 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:8.2,9.2,11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s4s5;s1s3;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32069.inp" -scrdir="/scratch/" chk=000170614-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 000170614 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000566 0.000112 0.048559 0.009826 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.053708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.6280581048 168 392 168 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 180.11919999999992 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:8.2,9.2,11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s4s5;s1s3;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.118861 0.000000 2.435534 5.542229 0.000000 5.573846 2.435613 3.521474 0.000000 4.909124 4.917410 2.488581 2.492600 0.000000 5.094122 6.242670 2.976543 3.821568 1.555758 0.000000 6.259336 5.129975 3.836984 2.980635 1.556924 2.550406 0.000000 5.659595 7.496695 3.744944 5.069831 2.589918 1.547130 2.979398 0.000000 6.744423 6.605759 4.475851 4.478244 2.601290 2.987987 1.548559 2.551287 0.000000 6.881778 7.616489 4.765934 5.312261 3.029972 2.555538 2.557240 1.546178 1.547366 0.000000 3.782190 5.138264 1.452157 2.950905 1.556256 2.570992 2.536648 3.182404 3.173125 3.785090 0.000000 5.162821 3.779631 2.961621 1.452577 1.554410 2.510118 2.548833 3.915660 3.946836 4.390465 2.526008 0.000000 1.221669 6.269206 1.218308 4.509932 3.702048 4.010774 5.038834 4.645906 5.574576 5.786281 2.573253 4.051982 0.000000 6.280492 1.221516 4.488624 1.218547 3.708722 5.021812 4.035220 6.285269 5.536104 6.464179 4.031437 2.571392 5.330334 0.000000 6.017998 6.332248 3.929199 4.019844 2.177030 1.110372 2.839258 2.171903 3.396214 2.824464 3.512459 2.646235 4.962442 5.142485 0.000000 4.349437 6.474705 2.583064 4.124297 2.190549 1.107091 3.509923 2.190776 3.993333 3.515358 2.763373 2.777254 3.398703 5.274280 1.781755 0.000000 6.444567 4.504969 4.086581 2.689194 2.192773 3.510799 1.107290 3.985200 2.197337 3.520405 2.713277 2.833596 5.240231 3.541728 3.848437 4.350988 0.000000 7.070779 5.166674 4.639238 3.174060 2.170164 2.834933 1.109752 3.396474 2.171476 2.833867 3.480231 2.671974 5.856979 4.118812 2.672891 3.843748 1.775105 0.000000 6.149367 8.382690 4.494651 5.954655 3.534367 2.178573 3.981531 1.106666 3.512358 2.190425 4.169504 4.680921 5.259500 7.163544 2.474630 2.517993 5.030710 4.219169 0.000000 5.025470 7.743747 3.352086 5.345641 2.898324 2.191494 3.405983 1.108994 2.845120 2.183343 2.905473 4.326167 4.086075 6.551841 3.093920 2.510197 4.235279 4.089134 1.772097 0.000000 6.302304 6.853152 4.215506 4.776259 2.930336 3.436532 2.197683 2.854532 1.108873 2.182628 2.918806 4.376784 5.190257 5.814720 4.107922 4.268017 2.519355 3.095955 3.861194 2.701389 0.000000 7.798274 6.975566 5.518149 5.069842 3.541152 3.981156 2.178327 3.511829 1.106872 2.191679 4.156563 4.714093 6.623932 6.004882 4.203895 5.031682 2.528469 2.464366 4.354657 3.859187 1.770870 0.000000 7.446640 8.623743 5.505568 6.341761 4.040686 3.516728 3.517602 2.191969 2.191929 1.106784 4.561076 5.462061 6.421402 7.486881 3.830879 4.358086 4.363246 3.840900 2.538030 2.501316 2.491165 2.544780 0.000000 7.641203 7.725613 5.456295 5.493979 3.422966 2.829971 2.838898 2.178620 2.179352 1.109858 4.505592 4.516473 6.529325 6.595429 2.645580 3.837466 3.849273 2.664406 2.496977 3.093351 3.091666 2.490834 1.779884 0.000000 4.159522 4.418587 2.097611 2.561226 2.176023 3.515898 2.756177 4.172165 3.574191 4.521329 1.107575 2.729385 3.031075 3.438159 4.326973 3.768177 2.468575 3.697519 5.204589 3.918018 3.257819 4.378280 5.289932 5.199653 0.000000 4.080474 6.097780 2.096888 3.946585 2.198187 2.858120 2.751936 2.887395 2.804155 3.376198 1.105468 3.495974 2.971040 5.018564 3.887162 3.153534 2.994830 3.803741 3.894421 2.323813 2.235832 3.793370 3.932505 4.293886 1.789161 0.000000 4.472211 4.132167 2.604055 2.097922 2.182680 2.721174 3.506213 4.211527 4.764009 5.010459 2.757742 1.107920 3.490237 3.010543 2.941203 2.524002 3.833160 3.700213 4.839980 4.514476 5.082921 5.637430 6.045852 5.191343 3.088573 3.783073 0.000000 6.131186 4.100176 3.962305 2.101495 2.181814 2.711156 2.786018 4.116678 4.167068 4.439977 3.489128 1.108315 5.045379 2.987701 2.371063 3.112699 3.218341 2.447512 4.738223 4.768172 4.831900 4.798318 5.546195 4.288050 3.747148 4.344557 1.793971 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:8.2,9.2,11.2,12.2,13.1,14.1/rA:28O1O1N2N2CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s4s5;s1s3;s2s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6399293 0.5105040 0.3176530 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= 6328 NPrTT= 32214 LenC2= 5882 LenP2D= 20226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.59D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.271053175429 -648.208977658618 0.062075516811 -648.398520120432 -0.189542461814 -647.483039811423 0.915480309009 -648.486078138381 -1.003038326958 -648.568791743018 -0.082713604637 -648.575943550168 -0.007151807150 -648.576459296736 -0.000515746569 -648.576488464943 -0.000029168207 -648.576495280238 -0.000006815295 -648.576271523404 0.000223756833 -648.576271727072 -0.000000203668 -648.576271598647 0.000000128425 -648.576271779595 -0.000000180947 -648.576271813861 -0.000000034267 -648.576271814428 -0.000000000566 -648.576271814436 -0.000000000008 -648.576271814488 -0.000000000052 -648.576271814477 0.000000000011 -648.576271814 19 6.453514488438e+02 -3.252834424737e+03 1.088278645974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 1.84D+02 4.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 2.09D+02 3.55D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 8.62D-01 1.26D-01. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 5.12D-04 1.63D-03. 46 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 8.06D-08 2.79D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 4.49D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.20D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 390 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.699 1.419 135.765 4.180 3.383 90.973 237.133 8.351 249.743 13.441 1.837 149.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1401.200S Wed Sep 6 06:56:47 2017 -18.80742 -18.80720 -14.03786 -14.03769 -10.03252 -10.03249 -9.96542 -9.96462 -9.93697 -9.90706 -9.90647 -9.90452 -9.90354 -9.90147 -1.00485 -1.00462 -0.88731 -0.88096 -0.78576 -0.72695 -0.68736 -0.68321 -0.64721 -0.56799 -0.55147 -0.51561 -0.49263 -0.47460 -0.45899 -0.44014 -0.43034 -0.42419 -0.42320 -0.41000 -0.40471 -0.39550 -0.39533 -0.38763 -0.37743 -0.36479 -0.34416 -0.34073 -0.33758 -0.32300 -0.31192 -0.28949 -0.28075 -0.27369 -0.25916 -0.24856 -0.24562 -0.24175 -0.02868 -0.02034 0.00386 0.00651 0.03765 0.04284 0.07042 0.08074 0.09274 0.09419 0.09780 0.10689 0.11682 0.12364 0.12786 0.13986 0.14939 0.15600 0.16494 0.17425 0.17653 0.17899 0.18889 0.19292 0.19627 0.20137 0.21112 0.21613 0.22377 0.23863 0.24898 0.25311 0.25882 0.26556 0.27210 0.28196 0.28926 0.30422 0.30626 0.31864 0.32660 0.33669 0.35165 0.35997 0.36897 0.37921 0.40053 0.41238 0.42671 0.42980 0.44936 0.45883 0.49053 0.50817 0.50991 0.53794 0.55682 0.56250 0.57262 0.57785 0.63253 0.64149 0.64922 0.67219 0.70439 0.72483 0.74354 0.77321 0.78540 0.80608 0.81115 0.82772 0.83188 0.85204 0.86420 0.87010 0.91146 0.93241 0.95704 0.97778 1.01153 1.02316 1.04371 1.07467 1.09930 1.10339 1.12542 1.14314 1.15513 1.16814 1.17996 1.21100 1.21959 1.24561 1.26436 1.34857 1.39712 1.43313 1.45567 1.47567 1.59330 1.59543 22.34947 22.36184 22.44289 22.54267 22.59922 22.60449 22.63627 22.66216 22.67388 22.68253 31.46414 31.47195 41.46014 41.46155 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.181763 -0.180818 0.035603 0.040959 0.402185 -0.470866 -0.471414 -0.411247 -0.424717 -0.385795 -0.517032 -0.506446 -0.001646 -0.003112 0.193430 0.228315 0.225521 0.202222 0.206205 0.205182 0.202461 0.208365 0.209898 0.189852 0.261928 0.246600 0.257514 0.238617 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 O N N C C C C C C C C C C -0.181763 -0.180818 0.035603 0.040959 0.402185 -0.049121 -0.043671 0.000139 -0.013891 0.013955 -0.008504 -0.010316 -0.001646 -0.003112 0.00000 1.73646003e+00 -9.72856370e-01 2.25407090e-01 1.41698784e+02 1.41929922e+00 1.35764956e+02 4.17955874e+00 3.38311196e+00 9.09728327e+01 -14.3361 -11.2957 -7.9098 0.0001 0.0005 0.0007 20.0077 33.3147 68.1634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9684 33.1546 68.0975 72.7851 107.7622 117.3216 149.6574 176.9514 230.4639 255.0466 271.3833 298.3019 325.4489 365.1429 433.7426 473.9035 479.7765 503.7797 505.1211 542.1578 543.3093 571.4901 730.3006 776.1198 813.2378 825.0585 843.1505 854.2072 883.3597 904.0515 929.9982 938.5942 970.7377 1011.9194 1052.8948 1085.4184 1103.0720 1116.1290 1135.5073 1173.3587 1204.0148 1239.7755 1245.5455 1265.7328 1272.8253 1307.5613 1323.1212 1333.2362 1338.9435 1344.1074 1351.2665 1356.5942 1358.3599 1402.2532 1405.4524 1453.8452 1458.5351 1460.5894 1461.2457 1469.3445 1474.0172 1481.5709 2305.9865 2318.5832 2960.5890 2966.1502 2967.2396 2970.1483 2971.1627 2975.3543 2982.3987 3024.9535 3027.0463 3031.3916 3032.1695 3034.9068 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