Gaussian 09 GINC-KIMIK2070 CBGUSER 000282838 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,11,16,13,14,10,12,8,9,5,6,4,7,15,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s5s6;s6;s4;s5;s7;s10;s12s13;s1s2s9;s1;s16;s8;s9;s9;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19626.inp" -scrdir="/scratch/" chk=000282838.chk nprocshared=4 mem=3GB #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 000282838 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 1 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 16 16 16 17 17 17 15 16 15 6 7 5 7 10 8 11 8 9 12 18 15 19 20 13 21 22 23 24 14 25 14 26 27 17 28 29 30 31 32 1.3726 1.4642 1.2088 1.3353 1.3916 1.4405 1.4245 1.4286 1.3772 1.4916 1.4304 1.5064 1.4342 1.0937 1.5042 1.1223 1.1161 1.373 1.0894 1.1004 1.1001 1.1001 1.3707 1.0911 1.4262 1.0887 1.0899 1.514 1.1044 1.1056 1.0965 1.0975 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 5 5 7 4 4 8 3 3 8 3 3 4 5 5 6 6 6 6 15 15 19 4 4 13 5 5 5 22 22 23 7 7 14 10 10 14 12 12 13 1 1 2 1 1 1 17 17 28 16 16 16 30 30 31 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 7 7 10 10 8 11 11 8 9 9 4 12 12 6 18 18 15 19 20 19 20 20 13 21 21 22 23 24 23 24 24 14 25 25 14 26 26 13 27 27 2 9 9 17 28 29 28 29 29 30 31 32 31 32 32 118.2797 118.2235 117.8822 123.7776 118.3401 118.9467 120.4129 120.6404 123.0522 116.0489 120.8782 122.2176 117.7033 120.0791 119.6772 121.5847 118.7324 113.4833 110.0356 109.1221 110.12 108.9165 104.7881 120.7099 118.8922 120.398 111.3926 112.5423 111.4645 106.6955 107.5903 106.8545 119.7357 118.1248 122.1395 120.5925 120.8035 118.6039 120.5427 120.7764 118.681 122.4469 108.0962 129.4426 109.9172 108.4758 100.6605 112.7343 113.3575 110.9379 111.4457 111.6127 111.1873 107.7298 107.4069 107.239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 7 7 6 6 7 7 10 10 5 5 10 10 5 5 7 7 4 4 11 11 4 4 4 8 8 8 3 3 9 9 3 3 3 8 8 8 3 3 4 4 6 6 19 19 20 20 4 4 21 21 7 7 25 25 10 10 26 26 1 1 1 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 7 7 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 2 9 17 28 29 8 9 4 12 8 11 8 11 3 12 3 12 13 21 13 21 6 18 6 18 22 23 24 22 23 24 5 18 5 18 15 19 20 15 19 20 14 25 14 25 1 2 1 2 1 2 14 26 14 26 13 27 13 27 12 27 12 27 30 31 32 30 31 32 30 31 32 -0.6324 178.11 -77.1945 46.4782 162.984 0.1174 -178.2368 -0.1095 179.914 0.2615 -179.7605 -179.8206 0.1574 -0.0782 179.8977 179.9994 -0.0247 -179.9067 0.0813 0.0108 179.9988 -0.2597 -179.3747 179.7623 0.6473 59.7089 179.489 -60.476 -120.3135 -0.5333 119.5017 0.07 179.2103 178.3472 -2.5125 -139.2243 -15.3309 99.1248 42.383 166.2764 -79.2679 179.9891 0.0374 0.0121 -179.9396 128.8036 -52.5706 4.9562 -176.418 -109.4308 69.195 0.0157 179.9944 -179.9721 0.0066 0.0147 -179.9768 179.9644 -0.0271 -0.0289 179.9627 179.9919 -0.0164 -171.4921 -50.9913 68.708 67.3578 -172.1414 -52.4421 -59.7273 60.7735 -179.5272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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= 7717 LenP2D= 25290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.90D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00176 0.00408 0.00513 0.00876 0.01507 0.01657 0.01708 0.01806 0.01890 0.01945 0.01966 0.02053 0.02068 0.02083 0.02118 0.02144 0.02185 0.02264 0.02511 0.04132 0.05062 0.05227 0.05386 0.05518 0.05857 0.06376 0.07240 0.07262 0.09717 0.11700 0.13037 0.13750 0.14660 0.15675 0.15942 0.15988 0.16000 0.16000 0.16005 0.16009 0.16030 0.16069 0.16083 0.19773 0.21838 0.22067 0.22916 0.23244 0.23747 0.24546 0.24798 0.24946 0.25018 0.25056 0.27678 0.28035 0.30824 0.31205 0.31499 0.31981 0.33073 0.33201 0.33550 0.33612 0.33658 0.33702 0.33822 0.34065 0.34182 0.34343 0.34690 0.34854 0.34930 0.35048 0.35403 0.35973 0.38240 0.38558 0.39051 0.40620 0.41349 0.42412 0.45678 0.48557 0.49014 0.50011 0.51681 0.56226 0.90950 RFO step: Lambda=-3.28842532D-09. 1 2 3 0.00172422 0.00000231 0.00000000 0.00000156 0.00000001 0.00000001 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 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 2.63302 2.83259 2.37160 2.54522 2.62948 2.73278 2.73840 2.70743 2.64220 2.86223 2.71365 2.88833 2.70404 2.06779 2.87853 2.07668 2.09417 2.64229 2.06979 2.09087 2.08279 2.09116 2.64055 2.06797 2.70285 2.07059 2.07036 2.89324 2.08639 2.08150 2.08980 2.08555 2.08425 2.03445 2.05461 2.05885 2.15401 2.07032 2.05647 2.11505 2.11166 2.14863 2.02239 2.11188 2.14370 2.05356 2.08593 2.10410 2.10882 2.07012 1.98117 1.89199 1.90144 1.92374 1.86609 1.89783 2.10786 2.08655 2.08877 1.94399 1.93584 1.94457 1.88351 1.86842 1.88454 2.10330 2.05019 2.12969 2.10120 2.09504 2.08695 2.09775 2.09701 2.08842 2.15355 1.93384 2.19579 1.93037 1.89326 1.80527 1.94489 1.95781 1.92655 1.91457 1.93547 1.93414 1.88867 1.88748 1.90229 -0.01549 3.12418 -1.51226 0.62567 2.67150 0.00465 -3.11178 -0.00286 3.13892 0.00386 -3.13859 -3.13793 0.00280 -0.00139 3.14002 3.14040 -0.00138 -3.14026 0.00109 0.00113 -3.14070 -0.00230 -3.12513 3.14015 0.01732 1.03103 3.12927 -1.05398 -2.11144 -0.01321 2.08673 -0.00212 3.12112 3.11306 -0.04688 -2.24860 -0.10495 1.95756 0.91758 3.06123 -1.15944 -3.14102 0.00084 0.00075 -3.14058 2.07501 -1.06856 -0.05105 3.08856 -2.11100 1.02861 -0.00022 3.14111 -3.14158 -0.00025 0.00017 -3.14155 3.14149 -0.00023 -0.00044 3.14127 3.14141 -0.00006 -3.05471 -0.96953 1.14561 1.12099 -3.07701 -0.96188 -1.04911 1.03608 -3.13198 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 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-0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00019 0.00083 0.00085 0.00082 -0.00005 -0.00005 0.00010 -0.00006 0.00004 0.00005 0.00002 0.00004 -0.00010 0.00006 -0.00009 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00005 0.00000 0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00046 0.00051 0.00043 0.00045 0.00051 0.00043 0.00008 0.00010 -0.00007 -0.00005 0.00226 0.00210 0.00214 0.00198 0.00233 0.00217 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00008 -0.00002 -0.00006 -0.00010 -0.00004 -0.00004 -0.00008 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 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0.00019 0.00019 0.00021 0.00020 0.00020 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00010 0.00005 0.00003 -0.00005 -0.00003 -0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00007 0.00008 0.00006 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00006 0.00003 0.00001 -0.00001 0.00002 0.00002 0.00013 -0.00002 0.00076 0.00075 0.00072 -0.00009 -0.00003 0.00017 -0.00007 0.00005 0.00005 0.00002 0.00002 -0.00015 0.00009 -0.00012 0.00012 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00006 0.00003 0.00006 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00004 -0.00007 -0.00010 0.00041 0.00045 0.00037 0.00047 0.00050 0.00042 0.00011 0.00014 -0.00012 -0.00009 0.00220 0.00205 0.00210 0.00195 0.00227 0.00212 -0.00006 0.00000 -0.00005 0.00001 0.00003 0.00006 -0.00001 0.00002 0.00006 0.00004 0.00000 -0.00002 0.00014 0.00010 0.00014 0.00014 0.00010 0.00015 0.00017 0.00013 0.00018 2.63305 2.83258 2.37159 2.54523 2.62948 2.73277 2.73840 2.70743 2.64220 2.86223 2.71364 2.88830 2.70404 2.06778 2.87854 2.07668 2.09419 2.64229 2.06979 2.09087 2.08278 2.09116 2.64055 2.06797 2.70284 2.07059 2.07036 2.89322 2.08639 2.08151 2.08979 2.08556 2.08425 2.03444 2.05462 2.05885 2.15401 2.07033 2.05647 2.11506 2.11166 2.14862 2.02238 2.11191 2.14369 2.05357 2.08592 2.10411 2.10882 2.07011 1.98127 1.89204 1.90147 1.92369 1.86605 1.89773 2.10786 2.08655 2.08877 1.94399 1.93584 1.94457 1.88351 1.86842 1.88455 2.10331 2.05019 2.12969 2.10120 2.09503 2.08696 2.09775 2.09701 2.08843 2.15354 1.93378 2.19587 1.93043 1.89324 1.80526 1.94487 1.95781 1.92654 1.91450 1.93549 1.93416 1.88866 1.88750 1.90231 -0.01536 3.12416 -1.51151 0.62642 2.67222 0.00456 -3.11181 -0.00269 3.13884 0.00391 -3.13854 -3.13791 0.00282 -0.00154 3.14011 3.14028 -0.00126 -3.14026 0.00109 0.00110 -3.14074 -0.00227 -3.12508 3.14018 0.01738 1.03105 3.12929 -1.05396 -2.11143 -0.01319 2.08675 -0.00213 3.12108 3.11299 -0.04698 -2.24819 -0.10450 1.95793 0.91805 3.06174 -1.15902 -3.14092 0.00098 0.00062 -3.14067 2.07721 -1.06651 -0.04895 3.09051 -2.10873 1.03074 -0.00029 3.14110 3.14155 -0.00024 0.00020 -3.14149 3.14148 -0.00022 -0.00038 3.14131 3.14141 -0.00008 -3.05457 -0.96943 1.14575 1.12113 -3.07691 -0.96173 -1.04893 1.03621 -3.13180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.007927 0.001724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.693500e-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 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 16 16 16 17 17 17 15 16 15 6 7 5 7 10 8 11 8 9 12 18 15 19 20 13 21 22 23 24 14 25 14 26 27 17 28 29 30 31 32 1.3933 1.4989 1.255 1.3469 1.3915 1.4461 1.4491 1.4327 1.3982 1.5146 1.436 1.5284 1.4309 1.0942 1.5233 1.0989 1.1082 1.3982 1.0953 1.1064 1.1022 1.1066 1.3973 1.0943 1.4303 1.0957 1.0956 1.531 1.1041 1.1015 1.1059 1.1036 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 5 5 7 4 4 8 3 3 8 3 3 4 5 5 6 6 6 6 15 15 19 4 4 13 5 5 5 22 22 23 7 7 14 10 10 14 12 12 13 1 1 2 1 1 1 17 17 28 16 16 16 30 30 31 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 7 7 10 10 8 11 11 8 9 9 4 12 12 6 18 18 15 19 20 19 20 20 13 21 21 22 23 24 23 24 24 14 25 25 14 26 26 13 27 27 2 9 9 17 28 29 28 29 29 30 31 32 31 32 32 116.5655 117.7207 117.9633 123.4158 118.6209 117.827 121.1837 120.9893 123.1075 115.8747 121.0019 122.8248 117.6605 119.5147 120.5561 120.8265 118.6089 113.5128 108.403 108.9443 110.2222 106.9189 108.7377 120.7717 119.5504 119.6779 111.3822 110.9154 111.4159 107.9173 107.0526 107.9763 120.5105 117.467 122.0225 120.3899 120.0369 119.5732 120.1924 120.15 119.6576 123.3895 110.8011 125.8093 110.6022 108.476 103.4341 111.4342 112.1741 110.3833 109.6965 110.8942 110.8183 108.2131 108.1445 108.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 7 7 6 6 7 7 10 10 5 5 10 10 5 5 7 7 4 4 11 11 4 4 4 8 8 8 3 3 9 9 3 3 3 8 8 8 3 3 4 4 6 6 19 19 20 20 4 4 21 21 7 7 25 25 10 10 26 26 1 1 1 28 28 28 29 29 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 7 7 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 9 17 28 29 8 9 4 12 8 11 8 11 3 12 3 12 13 21 13 21 6 18 6 18 22 23 24 22 23 24 5 18 5 18 15 19 20 15 19 20 14 25 14 25 1 2 1 2 1 2 14 26 14 26 13 27 13 27 12 27 12 27 30 31 32 30 31 32 30 31 -0.8877 179.0024 -86.6464 35.8483 153.0657 0.2664 -178.2921 -0.1639 179.8466 0.2212 -179.8279 -179.7903 0.1606 -0.0794 179.91 179.9316 -0.0791 -179.9238 0.0626 0.0646 -179.949 -0.1317 -179.0569 179.9174 0.9921 59.0738 179.294 -60.3884 -120.9769 -0.7567 119.5609 -0.1217 178.8271 178.3651 -2.6861 -128.8354 -6.0131 112.1601 52.5734 175.3956 -66.4312 -179.9673 0.048 0.0428 -179.9419 118.8893 -61.224 -2.9252 176.9616 -120.9515 58.9353 -0.0129 179.9722 180.0008 -0.0142 0.0098 -179.9974 179.9938 -0.0134 -0.0255 179.9817 179.9895 -0.0034 -175.0219 -55.5497 65.6384 64.228 -176.2998 -55.1117 -60.1093 59.3629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:17,11,16,13,14,10,12,8,9,5,6,4,7,15,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s5s6;s6;s4;s5;s7;s10;s12s13;s1s2s9;s1;s16;s8;s9;s9;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263942 0.000000 4.317249 4.338617 0.000000 6.096187 5.311430 2.465660 0.000000 5.490353 4.256851 2.841664 1.440455 0.000000 3.503617 3.076274 1.335305 2.782694 2.427700 0.000000 5.560523 5.299519 1.391619 1.424486 2.454230 2.340344 0.000000 4.222104 2.978277 2.431617 2.427342 1.377224 1.430450 2.773725 0.000000 2.330022 2.456433 2.412284 4.288417 3.810796 1.506443 3.701552 2.554878 0.000000 7.482133 6.655508 3.744256 1.428596 2.530610 4.208422 2.449920 3.760594 5.712844 0.000000 6.519851 4.907551 4.333214 2.544635 1.491608 3.805161 3.829997 2.493102 5.047670 2.991446 0.000000 6.597024 6.629477 2.418552 2.476714 3.775851 3.635947 1.434232 4.207789 4.827682 2.821524 5.020804 0.000000 8.233624 7.701020 4.197748 2.435021 3.773882 4.997805 2.806931 4.861165 6.452092 1.372979 4.364224 2.428964 0.000000 7.841381 7.689269 3.673041 2.828382 4.267478 4.765128 2.426143 5.042846 6.075368 2.431502 5.221575 1.370737 1.426194 0.000000 1.372551 1.208807 3.618997 5.107519 4.329099 2.517500 4.777528 2.995618 1.504177 6.512904 5.296270 5.989797 7.396395 7.169059 0.000000 1.464182 2.728149 5.670753 7.229870 6.490201 4.788154 6.833123 5.255331 3.716245 8.576109 7.323681 7.897315 9.396213 9.090006 2.435568 0.000000 2.438495 3.147954 6.619015 8.181811 7.309186 5.612406 7.836723 5.992525 4.368533 9.565672 8.044800 8.965505 10.457683 10.184875 3.105239 1.513974 0.000000 4.039566 2.288042 3.394931 3.437078 2.161212 2.178667 3.865710 1.093719 2.750127 4.681746 2.733009 5.299206 5.864797 6.124363 2.710561 4.866988 5.420188 0.000000 2.332307 3.318353 2.499650 4.778092 4.586582 2.165017 3.887508 3.467680 1.122271 6.154862 5.932288 4.749930 6.691686 6.085350 2.164119 3.794343 4.556148 3.813975 0.000000 2.998067 2.867746 2.999427 4.758574 4.227351 2.148664 4.223107 2.988217 1.116148 6.156386 5.377242 5.321784 6.908536 6.548468 2.144036 4.302284 4.605749 3.045979 1.773338 0.000000 8.068888 6.981658 4.631936 2.175222 2.766544 4.871900 3.434580 4.130103 6.367111 1.089402 2.636917 3.910920 2.141390 3.423457 7.018060 9.065824 10.006485 4.882534 6.935161 6.775297 0.000000 6.989425 5.473361 4.845732 2.860904 2.152460 4.448656 4.192438 3.226875 5.728613 2.972471 1.100374 5.242477 4.284148 5.270639 5.871386 7.696031 8.540293 3.498516 6.535899 6.206917 2.431765 0.000000 6.302038 4.420659 4.856068 3.476018 2.166373 4.048074 4.620480 2.620708 5.045656 4.079830 1.100074 5.915676 5.450547 6.243568 5.036158 6.954663 7.532150 2.392815 6.040653 5.306869 3.721717 1.765361 0.000000 7.389808 5.757436 4.849814 2.867015 2.153107 4.448199 4.199049 3.222792 5.713988 2.981469 1.100055 5.251591 4.294758 5.281381 6.120151 8.262640 8.904127 3.496333 6.594051 5.884378 2.439613 1.775549 1.766925 0.000000 6.525088 6.905446 2.609497 3.450569 4.626415 3.940857 2.173188 4.808643 4.865151 3.912270 5.966574 1.091062 3.434011 2.158833 6.103248 7.864375 8.933323 5.868779 4.541486 5.344745 5.001665 6.231171 6.791963 6.240314 0.000000 9.295387 8.708653 5.285678 3.428700 4.670849 6.069962 3.895305 5.847495 7.533650 2.145034 5.021144 3.399211 1.088676 2.169315 8.451348 10.429641 11.504555 6.809918 7.779174 7.976553 2.481729 4.809430 6.121156 4.820389 4.317662 0.000000 8.688609 8.691241 4.559881 3.917838 5.357267 5.737445 3.424718 6.108921 6.970693 3.403408 6.281397 2.143747 2.171150 1.089889 8.105522 9.948979 11.073004 7.195493 6.863318 7.432535 4.303909 6.282130 7.317195 6.293675 2.508878 2.470473 0.000000 2.094868 2.539067 5.767306 6.988445 6.157435 4.821179 6.778020 5.028000 4.032012 8.267503 6.829418 7.904982 9.163135 8.999503 2.624506 1.104415 2.191851 4.565467 4.297536 4.724753 8.656531 7.091159 6.407323 7.826092 8.002277 10.154252 9.898002 0.000000 1.991284 3.739523 6.048577 7.760186 7.178214 5.363160 7.221813 5.997247 4.300354 9.077739 8.102384 8.142555 9.780173 9.354302 3.245166 1.105641 2.200423 5.749202 4.101843 4.960559 9.640747 8.407011 7.826347 9.061646 7.992842 10.808697 10.135193 1.820687 0.000000 3.397235 4.033352 7.637121 9.130672 8.224606 6.633484 8.826419 6.942692 5.437024 10.490280 8.874204 9.951028 11.399540 11.151970 4.121584 2.169851 1.096474 6.320053 5.600267 5.699689 10.892307 9.304941 8.304833 9.764753 9.921253 12.432040 12.037289 2.600415 2.562231 0.000000 2.647624 3.719392 6.704824 8.495500 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4.104992 1.102162 5.939199 5.500689 6.288671 5.188158 7.103480 7.935997 2.396369 6.052818 5.186992 3.762060 1.785862 0.000000 7.525558 5.973848 4.917895 2.906495 2.177759 4.503828 4.260813 3.267792 5.785444 3.016711 1.106597 5.303743 4.353486 5.342824 6.295226 8.403383 9.308439 3.531367 6.616584 5.861432 2.475641 1.779569 1.786657 0.000000 6.324660 6.897129 2.594828 3.464394 4.645308 3.937275 2.165540 4.806756 4.877533 3.934283 6.014054 1.094323 3.457798 2.184418 6.029703 7.647395 8.809540 5.867004 4.507207 5.495498 5.029565 6.283334 6.813254 6.294071 0.000000 9.217818 8.811641 5.328817 3.454176 4.696334 6.113060 3.938742 5.882375 7.599048 2.165509 5.064795 3.437705 1.095709 2.189340 8.496149 10.315038 11.581453 6.843440 7.800311 8.081019 2.489011 4.847609 6.166524 4.866250 4.360660 0.000000 8.527076 8.740857 4.579378 3.950310 5.395442 5.766136 3.450176 6.138592 7.016426 3.440757 6.348740 2.165787 2.190156 1.095587 8.086917 9.751960 11.010404 7.225807 6.858946 7.582999 4.341594 6.350013 7.371707 6.366470 2.527938 2.513171 0.000000 2.124785 2.440739 5.680319 6.922662 6.156687 4.792777 6.669280 5.045895 4.045439 8.190097 6.873643 7.758529 9.066539 8.874260 2.577712 1.104070 2.190542 4.650989 4.395288 4.678854 8.615397 7.108657 6.473328 7.891234 7.833654 10.055876 9.749139 0.000000 2.056029 3.753709 5.912733 7.596639 7.120844 5.345736 7.014911 6.009356 4.428815 8.866658 8.084859 7.863177 9.520735 9.066767 3.276620 1.101483 2.197798 5.863954 4.320478 5.167732 9.464549 8.316367 7.855891 9.077287 7.694435 10.533305 9.803604 1.810905 0.000000 3.445876 4.166909 7.627055 9.201961 8.412635 6.738815 8.802924 7.155250 5.569317 10.542821 9.145651 9.842839 11.390680 11.071674 4.212664 2.169869 1.105874 6.647089 5.709003 5.887094 11.009259 9.502460 8.633218 10.094854 9.749733 12.420403 11.902019 2.555977 2.538892 0.000000 2.721707 4.038640 6.794036 8.711067 8.070411 6.030434 8.097366 6.736016 4.652599 10.108386 9.021721 9.044012 10.846751 10.363703 3.633683 2.183416 1.103627 6.380171 4.557981 4.877634 10.703860 9.515710 8.626843 9.883743 8.812559 11.919363 11.137874 3.107112 2.551259 1.789936 0.000000 2.800521 2.901977 6.627226 8.159564 7.265951 5.585733 7.830317 5.930144 4.338356 9.546880 7.983813 8.980649 10.475161 10.220881 3.062443 2.181937 1.102939 5.327346 4.673300 4.418449 9.986378 8.501764 7.420411 8.840686 8.961641 11.522901 11.113670 2.513869 3.110635 1.788604 1.796324 0.000000 1.0895282 0.2118465 0.1873656 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= 192 192 192 192 192 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 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 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= 7703 LenP2D= 25155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.21D-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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.414083879619 -746.444307064613 -0.030223184994 -746.617213439750 -0.172906375137 -746.052796214270 0.564417225480 -746.675671775460 -0.622875561191 -746.726122543097 -0.050450767637 -746.727390093944 -0.001267550846 -746.727453130462 -0.000063036519 -746.727475335776 -0.000022205313 -746.727480080255 -0.000004744479 -746.727467509832 0.000012570423 -746.727467618471 -0.000000108639 -746.727467673348 -0.000000054877 -746.727467783000 -0.000000109652 -746.727467796551 -0.000000013551 -746.727467796981 -0.000000000431 -746.727467797006 -0.000000000025 -746.727467797034 -0.000000000028 -746.727467797 18 7.437880558124e+02 -3.983253440390e+03 1.371288741868e+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= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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. -3.65057416e-02 -3.90771651e-01 2.54898428e-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 0.001943070 0.020011025 -0.003537975 -0.002420213 -0.067849865 0.018440909 0.006560711 0.010388530 -0.000912865 0.002114830 -0.005805552 0.002298354 0.010093991 -0.001884391 0.002801374 0.000748085 -0.003101451 -0.000809638 -0.007816990 0.013051186 -0.005510664 -0.012162848 0.002007033 -0.003990291 -0.000362214 0.015371405 -0.015049370 -0.010005765 -0.015529231 0.001876735 0.001222987 -0.011883349 0.003783411 -0.019834836 0.000461034 -0.004612514 0.012209725 0.011521463 -0.000343955 0.019061396 0.000340851 0.004238959 0.002168775 0.053231041 -0.019890332 -0.001874609 0.007400498 0.007489583 -0.006127695 -0.008052614 -0.004338466 0.001263573 -0.000152030 0.000099658 0.003185609 -0.013627665 0.003787975 -0.000321503 -0.002486581 0.004284866 0.002218896 -0.003156749 0.001362864 0.003107648 -0.000129381 0.003321307 -0.002889453 0.000822038 -0.000953764 0.004229485 -0.001551768 -0.001419871 -0.001885921 0.001196139 -0.000769715 0.004423522 -0.001623509 0.001469695 0.002066132 0.003538499 -0.000498322 -0.002743924 -0.000624705 0.001168165 -0.004621505 -0.005166476 0.003309001 -0.004439954 0.000092801 0.004142276 -0.000583280 0.004915085 -0.002140561 0.001472275 -0.001723309 0.000903170 0.067849865 0.011236633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.737081085153 -746.737429213903 -0.000348128750 -746.737428389229 0.000000824674 -746.737430176212 -0.000001786984 -746.737554623506 -0.000124447294 -746.737553852696 0.000000770811 -746.737555058089 -0.000001205394 -746.737555097574 -0.000000039484 -746.737555151539 -0.000000053966 -746.737555152945 -0.000000001406 -746.737555152962 -0.000000000017 -746.737555152984 -0.000000000021 -746.737555153 12 7.430565268823e+02 -3.957544518052e+03 1.358895413571e+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= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805936 -18.760670 -13.992636 -10.030742 -9.956176 -9.950016 -9.939660 -9.931533 -9.921116 -9.913988 -9.912440 -9.911598 -9.911468 -9.905845 -9.905472 -9.900384 -9.895066 -1.006604 -0.929389 -0.865647 -0.775734 -0.746067 -0.721340 -0.695871 -0.673514 -0.657973 -0.643302 -0.591866 -0.570113 -0.556789 -0.524098 -0.498230 -0.478636 -0.464864 -0.445197 -0.437643 -0.425085 -0.411192 -0.403583 -0.393843 -0.389370 -0.383965 -0.376362 -0.375950 -0.365161 -0.352283 -0.349555 -0.346259 -0.335394 -0.332152 -0.323472 -0.312210 -0.304714 -0.299325 -0.291642 -0.262520 -0.256786 -0.231076 -0.224450 -0.206841 -0.203217 -0.081266 -0.052378 -0.043081 -0.016142 0.036975 0.053058 0.083931 0.093371 0.102468 0.104772 0.112116 0.121374 0.128154 0.132232 0.135642 0.144195 0.148770 0.153949 0.157331 0.159549 0.166633 0.175846 0.178394 0.178904 0.190570 0.194332 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-0.26002 0.02244 0.02918 -0.00935 -0.01349 0.00890 0.01189 0.08858 0.17145 0.18440 0.33203 0.08271 0.07189 0.20842 -0.33985 0.43280 -0.34180 0.07487 0.00069 0.23659 0.21459 0.72513 0.15209 -0.15123 -0.06209 0.08978 -0.03654 0.00131 0.00388 0.06275 -0.12414 0.09586 -0.01615 0.08779 -0.05352 0.09557 -0.11488 0.18910 0.37412 0.06108 -0.77142 -0.58056 -0.62681 0.03559 -0.16566 0.07464 0.00531 -0.14579 0.30711 0.45554 0.08370 0.29670 -0.39380 -0.05184 0.10032 1.46864 -0.84036 0.01370 1.78981 0.73134 -0.43302 -0.41841 -0.10502 0.13804 0.01018 -0.31449 -0.01596 -0.00430 -0.02247 -0.14515 -0.10992 0.15329 0.47534 0.05870 -0.01931 0.00122 -0.08342 0.02053 -0.02051 -0.00932 -0.14274 0.01325 -0.01691 -0.02338 0.00280 -0.00329 -0.00444 0.00096 0.00734 0.02491 0.02655 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85924 0.95608 0.89143 1.07815 1.17011 1.15801 0.28290 0.35617 0.36917 1.13253 0.85918 0.97418 0.85820 1.19954 1.06666 1.11308 0.42302 0.24655 0.38535 1.15977 0.83025 0.88784 0.76231 0.93625 1.11078 0.87432 -0.03932 0.24100 0.27674 1.17433 0.81379 0.75132 0.47789 0.91051 0.90377 0.79982 -0.11280 -0.14544 0.16435 1.17443 0.81388 0.76023 0.37757 0.91530 0.89431 0.75457 -0.10106 -0.14708 0.17385 1.17443 0.81400 0.76723 0.37986 0.87881 0.88849 0.77965 -0.07412 0.08427 0.19191 1.17438 0.81380 0.76455 0.40420 0.86407 0.92321 0.79137 0.10080 0.03844 0.21552 1.17434 0.81393 0.74872 0.57662 0.92429 0.91744 0.78752 0.10866 0.20555 0.21838 1.17419 0.81411 0.72445 0.71533 0.85735 0.96542 0.88909 0.08562 0.23964 0.14949 1.17437 0.81400 0.75090 0.56693 0.90215 0.93267 0.78249 0.06046 0.14782 0.24277 1.17418 0.81430 0.72184 0.73697 0.93618 0.88019 0.92067 0.25120 0.17342 0.21046 1.17440 0.81400 0.75628 0.54480 0.91062 0.92499 0.77190 0.02902 0.18748 0.21569 1.17441 0.81411 0.75404 0.54027 0.92722 0.90301 0.77374 0.16176 -0.01761 0.22488 1.17442 0.81414 0.75572 0.53830 0.91616 0.91623 0.77064 0.05481 0.07684 0.20867 1.17468 0.81393 0.80783 0.25734 0.81691 0.81883 0.78689 0.07436 0.04975 0.11725 1.17445 0.81421 0.75111 0.60742 0.76813 0.97431 0.83078 0.04678 0.18029 0.11817 1.17423 0.81441 0.72790 0.67444 0.87592 0.93275 0.90956 0.13859 0.22425 0.19208 0.51015 0.21477 0.50527 0.22027 0.50347 0.25168 0.51734 0.24254 0.50685 0.25771 0.51059 0.24856 0.50685 0.25843 0.51243 0.22399 0.51595 0.25678 0.51556 0.25298 0.51015 0.25481 0.51586 0.25807 0.50702 0.27507 0.50853 0.26274 0.50847 0.24422 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 -0.253702 -0.258282 -0.039938 0.262463 0.384006 0.115469 -0.090346 -0.475448 -0.614672 -0.374559 -0.819403 -0.329187 -0.255818 -0.225926 0.282231 -0.265650 -0.664111 0.275077 0.274458 0.244850 0.240115 0.235435 0.240843 0.234714 0.263584 0.227270 0.231457 0.235049 0.226068 0.217912 0.228731 0.247310 0.00000 6.71250685e-02 -3.22851958e-01 3.30066829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1706 -0.8206 0.8389 1.1859 -77.4362 -98.0835 -99.2683 -4.9955 0.8683 0.1839 14.1598 -6.4875 -7.6723 -4.9955 0.8683 0.1839 -9.0434 18.1392 18.6615 44.4205 31.7618 41.1629 -11.5067 1.8330 8.4597 -10.3961 -5361.4070 -1093.4561 -343.4228 -107.7690 -69.8515 -77.4299 55.1529 -22.7060 70.0731 -1195.7818 -1077.6204 -255.0690 29.5320 -9.2146 -44.9467 0 -746.7375552 8.06E-9 5.195E-6 10.5274578,-4.8232973,-5.7041605,-3.7140623,0.6455816,0.1367389 C01 [X(C14H15N1O2)] 0.0671251 -0.322852 0.3300668 @ -0.000013500 0.000004497 -0.000002671 -0.000000649 -0.000002375 0.000002352 0.000003524 -0.000002432 -0.000013855 0.000003553 -0.000006328 -0.000006503 0.000000757 0.000004936 0.000002064 -0.000000246 -0.000007126 0.000008049 -0.000004566 0.000008361 0.000021725 0.000000616 -0.000000144 0.000001466 -0.000011305 -0.000004787 -0.000000291 -0.000003531 -0.000002251 -0.000001707 -0.000001538 -0.000004029 0.000007377 0.000001484 -0.000005436 -0.000011345 -0.000000410 0.000005255 0.000002160 0.000004725 -0.000005615 -0.000005048 0.000015349 -0.000005015 -0.000006753 -0.000000903 0.000008670 0.000000371 0.000003994 -0.000001961 -0.000005172 -0.000000943 0.000000070 0.000002448 0.000001861 -0.000001201 -0.000003310 -0.000000059 -0.000001681 0.000000929 0.000000546 0.000000706 0.000003000 -0.000001213 0.000001776 0.000005172 0.000000076 0.000001898 0.000006926 -0.000001752 0.000000222 0.000007321 0.000001895 -0.000002234 -0.000005113 -0.000000415 -0.000002237 -0.000000870 -0.000000635 -0.000001357 -0.000004576 0.000000128 0.000003875 -0.000000934 -0.000002084 0.000005545 -0.000001461 0.000004346 0.000008509 0.000000663 0.000000625 -0.000000175 -0.000004068 0.000000270 0.000002064 0.000001652 214.1552999999999 AuxInfo=1/0/N:17,11,16,13,14,10,12,8,9,5,6,4,7,15,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s5s6;s6;s4;s5;s7;s10;s12s13;s1s2s9;s1;s16;s8;s9;s9;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000282838 EM64L-G09RevD.01 26-Mar-2018 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:17,11,16,13,14,10,12,8,9,5,6,4,7,15,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s5s6;s6;s4;s5;s7;s10;s12s13;s1s2s9;s1;s16;s8;s9;s9;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20508.inp" -scrdir="/scratch/" chk=000282838-Freq.chk nprocshared=4 mem=3GB #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 000282838 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| 0.000095 0.000034 0.113927 0.030557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.757795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.8549797556 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:17,11,16,13,14,10,12,8,9,5,6,4,7,15,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s5s6;s6;s4;s5;s7;s10;s12s13;s1s2s9;s1;s16;s8;s9;s9;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332598 0.000000 4.224188 4.372334 0.000000 6.065789 5.408369 2.494407 0.000000 5.550085 4.400824 2.883488 1.446124 0.000000 3.511445 3.138200 1.346871 2.803604 2.461400 0.000000 5.456244 5.346126 1.391459 1.449097 2.481212 2.343876 0.000000 4.305157 3.115387 2.447247 2.435966 1.398191 1.436000 2.778639 0.000000 2.401897 2.476350 2.438638 4.331457 3.863711 1.528437 3.725111 2.580541 0.000000 7.438214 6.758726 3.773608 1.432713 2.534947 4.233092 2.478213 3.775706 5.759686 0.000000 6.636939 5.091799 4.397937 2.579458 1.514625 3.857876 3.886061 2.535701 5.115449 3.021037 0.000000 6.438669 6.652607 2.415019 2.488064 3.792630 3.639289 1.430919 4.209496 4.850939 2.840349 5.066858 0.000000 8.153560 7.798981 4.233449 2.461213 3.804026 5.036544 2.843090 4.895342 6.512217 1.398241 4.419194 2.451203 0.000000 7.714368 7.753968 3.701196 2.854798 4.299856 4.798472 2.455657 5.071620 6.129279 2.454425 5.279422 1.397319 1.430285 0.000000 1.393332 1.254994 3.600314 5.158840 4.439433 2.552276 4.768680 3.105869 1.523254 6.565428 5.450762 5.951183 7.435160 7.171178 0.000000 1.498940 2.769931 5.583472 7.183200 6.541245 4.802898 6.718788 5.340796 3.798270 8.507531 7.433910 7.719466 9.285135 8.932574 2.460947 0.000000 2.491177 3.358795 6.650708 8.327302 7.572698 5.763466 7.872737 6.270133 4.520608 9.701070 8.398294 8.916851 10.531175 10.177064 3.236950 1.531037 0.000000 4.209210 2.484346 3.410157 3.443748 2.172622 2.182708 3.870953 1.094230 2.769832 4.694979 2.762235 5.301371 5.898816 6.153273 2.878551 5.050638 5.813623 0.000000 2.413946 3.339329 2.471761 4.780569 4.606710 2.145761 3.862422 3.463987 1.098931 6.160285 5.974574 4.725975 6.704936 6.091592 2.164531 3.912168 4.647638 3.818634 0.000000 3.117585 2.775414 3.107407 4.797876 4.207757 2.159624 4.306991 2.913334 1.108188 6.205045 5.332254 5.446622 7.011214 6.687539 2.128589 4.411430 4.813092 2.898003 1.793919 0.000000 8.071195 7.120906 4.674951 2.190928 2.780941 4.911738 3.473179 4.162507 6.428693 1.095285 2.669300 3.935579 2.161311 3.445764 7.108609 9.044566 10.211379 4.912989 6.956866 6.808733 0.000000 7.075262 5.627876 4.915367 2.897195 2.177218 4.508354 4.253032 3.275359 5.805299 3.001059 1.106440 5.292050 4.336330 5.327357 6.005001 7.756774 8.832431 3.536291 6.608319 6.171033 2.458912 0.000000 6.442293 4.601421 4.889352 3.492382 2.168119 4.067041 4.649239 2.633458 5.076404 4.104992 1.102162 5.939200 5.500689 6.288671 5.188158 7.103480 7.935997 2.396369 6.052818 5.186992 3.762061 1.785861 0.000000 7.525558 5.973848 4.917896 2.906495 2.177760 4.503828 4.260812 3.267792 5.785445 3.016711 1.106597 5.303744 4.353486 5.342824 6.295226 8.403383 9.308439 3.531367 6.616584 5.861432 2.475641 1.779569 1.786658 0.000000 6.324661 6.897129 2.594828 3.464395 4.645308 3.937275 2.165540 4.806757 4.877534 3.934283 6.014054 1.094323 3.457798 2.184418 6.029703 7.647396 8.809541 5.867005 4.507207 5.495498 5.029564 6.283334 6.813254 6.294071 0.000000 9.217818 8.811641 5.328818 3.454177 4.696334 6.113061 3.938742 5.882375 7.599048 2.165510 5.064796 3.437705 1.095709 2.189340 8.496150 10.315039 11.581453 6.843441 7.800311 8.081019 2.489012 4.847610 6.166525 4.866250 4.360659 0.000000 8.527076 8.740857 4.579378 3.950311 5.395442 5.766136 3.450176 6.138593 7.016427 3.440757 6.348740 2.165786 2.190156 1.095587 8.086918 9.751961 11.010404 7.225807 6.858945 7.582998 4.341594 6.350013 7.371707 6.366470 2.527937 2.513171 0.000000 2.124785 2.440739 5.680319 6.922662 6.156687 4.792777 6.669281 5.045895 4.045438 8.190097 6.873643 7.758530 9.066540 8.874261 2.577712 1.104070 2.190542 4.650989 4.395289 4.678855 8.615398 7.108657 6.473328 7.891234 7.833655 10.055877 9.749139 0.000000 2.056028 3.753709 5.912732 7.596638 7.120843 5.345736 7.014911 6.009356 4.428814 8.866658 8.084858 7.863177 9.520735 9.066767 3.276619 1.101482 2.197798 5.863954 4.320478 5.167733 9.464549 8.316366 7.855890 9.077286 7.694435 10.533305 9.803604 1.810905 0.000000 3.445876 4.166910 7.627056 9.201961 8.412635 6.738815 8.802925 7.155251 5.569317 10.542822 9.145652 9.842839 11.390681 11.071674 4.212665 2.169869 1.105874 6.647089 5.709004 5.887095 11.009260 9.502460 8.633218 10.094855 9.749734 12.420404 11.902020 2.555978 2.538892 0.000000 2.721708 4.038641 6.794037 8.711068 8.070411 6.030434 8.097366 6.736017 4.652599 10.108387 9.021722 9.044013 10.846752 10.363703 3.633684 2.183416 1.103628 6.380171 4.557982 4.877635 10.703861 9.515710 8.626844 9.883744 8.812560 11.919364 11.137874 3.107112 2.551259 1.789936 0.000000 2.800522 2.901977 6.627226 8.159564 7.265951 5.585733 7.830317 5.930144 4.338356 9.546881 7.983813 8.980650 10.475162 10.220881 3.062443 2.181937 1.102938 5.327346 4.673300 4.418450 9.986379 8.501764 7.420411 8.840686 8.961642 11.522902 11.113670 2.513869 3.110634 1.788603 1.796324 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:17,11,16,13,14,10,12,8,9,5,6,4,7,15,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:32OO1N2C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s5s6;s6;s4;s5;s7;s10;s12s13;s1s2s9;s1;s16;s8;s9;s9;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0895282 0.2118464 0.1873656 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= 7703 LenP2D= 25155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.21D-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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.429476847918 -746.410193379367 0.019283468552 -746.592180054691 -0.181986675325 -746.154659250244 0.437520804447 -746.703345379328 -0.548686129084 -746.734565941453 -0.031220562125 -746.737444022760 -0.002878081307 -746.737582948699 -0.000138925939 -746.737604610686 -0.000021661987 -746.737608811253 -0.000004200567 -746.737534496818 0.000074314435 -746.737534641755 -0.000000144937 -746.737534641555 0.000000000200 -746.737534739303 -0.000000097748 -746.737534755812 -0.000000016509 -746.737534756181 -0.000000000369 -746.737534756270 -0.000000000089 -746.737534756290 -0.000000000020 -746.737534756 18 7.430565832097e+02 -3.957544481950e+03 1.358895384228e+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= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084775. 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= 4.88D+02 1.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 1.71D+02 2.84D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 6.29D-01 8.47D-02. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 1.83D-04 1.17D-03. 66 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 2.70D-08 1.54D-05. 9 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 4.02D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 1.38D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.500 -11.503 169.096 -17.972 -1.835 97.053 417.631 -26.916 369.403 -55.820 -7.197 161.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1728.100S 2018-03-26T11:19:18.000+02:00 -18.80594 -18.76067 -13.99264 -10.03074 -9.95618 -9.95001 -9.93966 -9.93154 -9.92111 -9.91399 -9.91244 -9.91160 -9.91147 -9.90585 -9.90547 -9.90039 -9.89507 -1.00660 -0.92939 -0.86565 -0.77573 -0.74607 -0.72134 -0.69587 -0.67351 -0.65797 -0.64330 -0.59187 -0.57011 -0.55679 -0.52410 -0.49823 -0.47864 -0.46486 -0.44520 -0.43764 -0.42509 -0.41119 -0.40358 -0.39384 -0.38937 -0.38397 -0.37636 -0.37595 -0.36516 -0.35228 -0.34955 -0.34626 -0.33539 -0.33215 -0.32347 -0.31221 -0.30471 -0.29933 -0.29164 -0.26252 -0.25678 -0.23107 -0.22445 -0.20684 -0.20322 -0.08126 -0.05238 -0.04308 -0.01613 0.03697 0.05306 0.08394 0.09338 0.10248 0.10478 0.11214 0.12138 0.12815 0.13223 0.13565 0.14419 0.14877 0.15395 0.15733 0.15955 0.16660 0.17585 0.17840 0.17892 0.19057 0.19434 0.20034 0.20719 0.21162 0.23345 0.23790 0.24163 0.25249 0.25370 0.25818 0.26863 0.27498 0.27694 0.28093 0.28867 0.29853 0.30402 0.30655 0.32026 0.32693 0.33271 0.33712 0.34233 0.35207 0.36475 0.37053 0.37292 0.37920 0.38288 0.39115 0.40141 0.40229 0.40575 0.41598 0.41728 0.42923 0.43332 0.45591 0.46628 0.47002 0.48227 0.48484 0.51349 0.51601 0.53013 0.55136 0.56549 0.57746 0.59703 0.61135 0.62682 0.63328 0.63703 0.66917 0.68475 0.69328 0.72533 0.76866 0.77692 0.80131 0.80781 0.81520 0.83662 0.85267 0.85658 0.87030 0.90223 0.92158 0.92397 0.95606 0.96453 0.97290 0.98256 0.99626 1.00840 1.02926 1.04361 1.06715 1.07902 1.08342 1.09756 1.12454 1.13124 1.14338 1.16751 1.17274 1.17375 1.22439 1.25114 1.27918 1.35272 1.37333 1.39829 1.46329 1.49051 1.66295 1.71014 22.28575 22.42645 22.48406 22.49155 22.55574 22.57492 22.61141 22.61226 22.62761 22.65346 22.68269 22.68801 22.76008 22.78557 31.56400 41.50213 41.53560 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 -0.253687 -0.258280 -0.039992 0.262441 0.383918 0.115852 -0.090589 -0.475636 -0.614876 -0.374368 -0.819466 -0.329068 -0.255871 -0.225943 0.282308 -0.265704 -0.663991 0.275172 0.274470 0.244862 0.240074 0.235456 0.240876 0.234729 0.263530 0.227315 0.231464 0.235057 0.226066 0.217895 0.228704 0.247283 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 -0.253687 -0.258280 -0.039992 0.262441 0.383918 0.115852 -0.090589 -0.200464 -0.095544 -0.134294 -0.108405 -0.065539 -0.028555 0.005521 0.282308 0.195418 0.029892 0.00000 5.95353384e-02 3.74266898e-01 -2.71949718e-01 2.42500312e+02 -1.15029457e+01 1.69096118e+02 -1.79721677e+01 -1.83450582e+00 9.70528495e+01 -14.1388 -8.4011 -3.4476 -0.0007 -0.0003 0.0004 11.4866 22.8698 40.5236 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 -1.7090 22.5431 40.4190 81.4788 98.6460 127.6634 156.4669 162.6843 192.3905 207.7989 233.8529 267.0205 287.5773 300.4757 354.9779 413.2361 423.9996 466.7284 483.7175 509.6961 523.9515 537.0162 564.1441 579.8202 653.0724 659.1499 713.8650 745.3270 770.5916 786.7319 802.2760 815.9986 841.7949 880.0194 894.5255 915.8382 943.7572 965.8267 969.1211 994.6207 995.6926 1016.3724 1022.6110 1046.6621 1068.0266 1093.4962 1101.7683 1125.8789 1156.1128 1171.1226 1190.3178 1217.5939 1249.7404 1272.1354 1277.3401 1297.7038 1336.3747 1354.9836 1358.8791 1389.6741 1391.6525 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