Gaussian 09 GINC-KIMIK2034 CBGUSER 000276332 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32OOCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s3;s4;s4;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9830.inp" -scrdir="/scratch/" chk=000276332.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276332 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 31 8 32 5 11 12 15 6 13 14 16 7 9 8 10 10 9 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.3815 0.9999 1.3815 0.9999 1.5142 1.5321 1.5321 1.13 1.5142 1.5321 1.5321 1.13 1.4111 1.396 1.4111 1.396 1.4022 1.4022 1.0891 1.0891 1.0966 1.095 1.0964 1.0964 1.095 1.0966 1.0966 1.095 1.0964 1.0964 1.095 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 5 11 11 12 6 6 6 13 13 14 3 3 7 4 4 8 1 1 5 2 2 6 5 5 8 6 6 7 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 31 32 11 12 15 12 15 15 13 14 16 14 16 16 7 9 9 8 10 10 5 10 10 6 9 9 8 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 110.7765 110.7763 110.7338 110.7451 108.1585 111.6367 107.7032 107.7027 110.7435 110.7354 108.1586 111.6367 107.7031 107.7028 120.4711 121.8191 117.7098 120.4711 121.8191 117.7098 122.7305 114.5368 122.7327 122.7305 114.537 122.7325 119.5576 121.2561 119.1864 119.5576 121.2561 119.1863 111.6948 111.3978 111.3371 107.3265 106.9656 107.8887 111.3315 111.3951 111.6985 107.8894 106.9681 107.3283 111.6983 111.3951 111.3318 107.3284 106.9681 107.8893 111.3369 111.3978 111.6951 107.8888 106.9656 107.3263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 31 31 32 32 11 11 12 12 15 15 5 5 5 12 12 12 15 15 15 5 5 5 11 11 11 15 15 15 13 13 14 14 16 16 6 6 6 14 14 14 16 16 16 6 6 6 13 13 13 16 16 16 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 1 1 5 5 2 2 6 6 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 8 8 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9 5 10 6 9 7 9 7 9 7 9 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 10 8 10 8 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 10 1 10 8 17 8 17 2 9 2 9 7 18 7 18 6 18 6 18 5 17 5 17 0.0207 179.9962 -0.0096 -179.9865 -117.6618 62.325 117.9382 -62.075 0.1352 -179.878 -64.4831 175.5072 55.026 59.4072 -60.6024 178.9163 177.4419 57.4323 -63.0489 -54.8524 -175.3288 64.6586 -178.7363 60.7873 -59.2253 63.2286 -57.2478 -177.2604 -117.9199 62.0918 117.6802 -62.3082 -0.1174 179.8942 -64.6564 175.3311 54.8546 59.2284 -60.7841 178.7394 177.2632 57.2507 -63.2258 -55.0224 -175.5036 64.4868 -178.9118 60.607 -59.4026 63.0533 -57.4279 -177.4375 -0.0264 -179.9999 179.9863 0.0128 179.9986 -0.0049 -0.0143 179.9822 0.0202 179.9953 -179.991 -0.0159 -179.9979 0.0077 0.0134 -179.981 -179.9881 0.0065 -0.0126 179.9819 179.9936 -0.003 0.0166 -179.98 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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= 7260 NPrTT= 36394 LenC2= 6765 LenP2D= 22648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.89D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00327 0.00341 0.00341 0.00467 0.00578 0.00894 0.01388 0.01448 0.01936 0.01985 0.01991 0.02000 0.02094 0.02102 0.02106 0.02599 0.03718 0.04184 0.04994 0.05204 0.05343 0.05394 0.05422 0.05431 0.05601 0.05605 0.05618 0.05640 0.05672 0.05853 0.13694 0.14306 0.15378 0.15895 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16064 0.16136 0.16261 0.16460 0.16586 0.16829 0.18495 0.18557 0.19710 0.23477 0.23954 0.24216 0.24978 0.24999 0.28353 0.28899 0.29226 0.29227 0.30574 0.30684 0.30929 0.30945 0.32010 0.34049 0.34056 0.34058 0.34079 0.34083 0.34096 0.34177 0.34238 0.34240 0.34241 0.34335 0.34758 0.34916 0.35593 0.40862 0.41852 0.42173 0.45354 0.46099 0.47703 0.48285 0.48829 0.48851 0.49768 RFO step: Lambda=-2.74486521D-07. 1 2 0.00086945 0.00000041 0.00000059 0.00000048 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 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 D73 D74 D75 D76 2.67710 1.86875 2.67710 1.86875 2.89741 2.91976 2.94476 2.10891 2.89742 2.94477 2.91976 2.10891 2.69229 2.66997 2.69227 2.66999 2.66241 2.66242 2.06610 2.06610 2.08939 2.08851 2.08734 2.08923 2.09010 2.08834 2.08834 2.09010 2.08923 2.08733 2.08851 2.08939 1.92928 1.92930 1.98766 1.92707 1.88757 1.92466 1.85027 1.88180 1.92707 1.98766 1.88756 1.92465 1.88181 1.85028 2.09963 2.14011 2.04279 2.09964 2.14010 2.04279 2.14223 2.02078 2.12010 2.14225 2.02076 2.12010 2.12029 2.10964 2.05325 2.12029 2.10964 2.05325 1.94073 1.92201 1.94738 1.87361 1.88746 1.89028 1.95719 1.93458 1.91634 1.89179 1.87412 1.88751 1.91635 1.93459 1.95721 1.88751 1.87410 1.89177 1.94737 1.92201 1.94074 1.89029 1.88746 1.87361 0.11285 -3.04189 -0.11233 3.04229 -2.79098 0.39073 1.31591 -1.78557 -0.73921 2.44250 -1.16349 3.04513 0.94542 1.01409 -1.06048 3.12299 3.04652 0.97196 -1.12776 -0.94139 -3.05830 1.14057 3.12995 1.01303 -1.07128 1.11727 -0.99964 -3.08396 -1.31603 1.78549 2.79087 -0.39079 0.73910 -2.44256 -1.14049 3.05837 0.94146 1.07136 -1.01297 -3.12988 3.08404 0.99971 -1.11720 -0.94529 -3.04501 1.16362 -3.12287 1.06060 -1.01396 1.12787 -0.97184 -3.04641 0.02723 -3.10048 3.13089 0.00318 3.09954 -0.04382 -0.00317 3.13666 -0.02732 3.10052 -3.13103 -0.00319 -3.09956 0.04381 0.00319 -3.13663 -3.13196 0.00792 -0.00333 3.13655 3.13206 -0.00782 0.00332 -3.13657 -0.00004 0.00002 -0.00004 0.00002 0.00012 0.00000 0.00004 -0.00006 0.00011 0.00004 0.00000 -0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00005 0.00007 0.00000 -0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00006 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00007 -0.00002 -0.00007 -0.00002 0.00007 -0.00020 0.00010 0.00006 0.00007 0.00010 -0.00019 0.00006 0.00006 -0.00007 0.00005 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00003 0.00004 0.00002 -0.00001 0.00002 0.00001 0.00013 0.00012 0.00015 -0.00004 -0.00025 0.00003 -0.00007 0.00017 -0.00005 0.00015 -0.00024 0.00004 0.00016 -0.00007 -0.00026 0.00018 0.00005 -0.00025 0.00018 0.00005 -0.00004 0.00006 -0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00004 0.00010 0.00002 -0.00006 -0.00013 0.00000 0.00005 0.00002 -0.00002 0.00006 -0.00002 0.00000 -0.00004 0.00007 -0.00002 0.00001 -0.00004 0.00000 -0.00003 -0.00006 0.00002 0.00010 0.00006 0.00000 -0.00013 0.00027 0.00062 -0.00023 -0.00059 -0.00003 0.00071 -0.00015 0.00059 -0.00019 0.00055 -0.00043 -0.00035 -0.00040 -0.00035 -0.00027 -0.00032 -0.00017 -0.00009 -0.00014 0.00058 0.00061 0.00063 0.00039 0.00042 0.00045 0.00036 0.00039 0.00041 0.00019 -0.00055 0.00006 -0.00068 0.00021 -0.00052 -0.00060 -0.00058 -0.00054 -0.00041 -0.00039 -0.00035 -0.00037 -0.00035 -0.00032 0.00041 0.00036 0.00044 0.00033 0.00028 0.00036 0.00016 0.00011 0.00019 0.00111 0.00074 0.00042 0.00004 -0.00077 -0.00049 -0.00005 0.00023 -0.00110 -0.00072 -0.00040 -0.00003 0.00074 0.00049 0.00002 -0.00023 -0.00039 -0.00014 -0.00003 0.00021 0.00039 0.00012 0.00004 -0.00023 -0.00013 0.00004 -0.00014 0.00004 0.00025 0.00013 -0.00005 -0.00022 0.00025 -0.00006 0.00014 -0.00022 -0.00006 -0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00006 0.00004 0.00005 -0.00006 0.00000 -0.00002 0.00001 -0.00004 0.00015 0.00014 0.00025 0.00007 0.00021 -0.00009 -0.00016 -0.00032 0.00007 0.00026 0.00021 -0.00010 -0.00032 -0.00016 0.00021 -0.00014 -0.00007 0.00020 -0.00013 -0.00007 0.00019 -0.00009 -0.00009 0.00018 -0.00008 -0.00009 0.00016 -0.00013 -0.00004 0.00017 -0.00013 -0.00004 0.00002 -0.00031 0.00015 0.00002 0.00019 -0.00006 0.00008 0.00024 0.00005 -0.00011 -0.00023 -0.00005 0.00003 0.00023 0.00009 -0.00005 -0.00022 -0.00010 0.00016 -0.00031 0.00001 -0.00007 0.00019 0.00002 -0.00125 -0.00047 0.00111 0.00043 0.00019 0.00029 0.00006 0.00016 0.00028 0.00039 -0.00132 -0.00116 -0.00097 -0.00111 -0.00095 -0.00076 -0.00162 -0.00146 -0.00127 -0.00009 -0.00018 -0.00030 -0.00040 -0.00049 -0.00061 0.00002 -0.00007 -0.00019 0.00005 -0.00015 -0.00007 -0.00027 -0.00017 -0.00037 0.00024 0.00013 0.00004 0.00055 0.00045 0.00035 0.00013 0.00003 -0.00007 0.00086 0.00105 0.00122 0.00065 0.00084 0.00101 0.00117 0.00136 0.00152 0.00048 -0.00035 0.00037 -0.00045 0.00035 0.00023 0.00044 0.00033 -0.00042 0.00029 -0.00023 0.00048 -0.00030 -0.00022 -0.00049 -0.00040 -0.00028 -0.00036 0.00050 0.00042 0.00019 0.00030 -0.00047 -0.00036 -0.00020 0.00002 -0.00020 0.00002 0.00032 -0.00006 0.00005 -0.00016 0.00032 0.00004 -0.00005 -0.00016 0.00000 -0.00008 0.00000 -0.00009 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00028 0.00026 0.00041 0.00003 -0.00004 -0.00006 -0.00023 -0.00015 0.00002 0.00041 -0.00003 -0.00005 -0.00016 -0.00022 -0.00005 0.00004 -0.00002 -0.00006 0.00005 -0.00002 0.00015 -0.00003 -0.00010 0.00014 -0.00002 -0.00010 0.00013 -0.00004 -0.00008 0.00013 -0.00004 -0.00008 0.00012 -0.00029 0.00009 -0.00011 0.00019 -0.00001 0.00010 0.00022 0.00011 -0.00013 -0.00023 -0.00010 0.00010 0.00022 0.00009 -0.00009 -0.00022 -0.00012 0.00010 -0.00028 0.00011 -0.00001 0.00019 -0.00010 -0.00099 0.00015 0.00088 -0.00015 0.00016 0.00100 -0.00009 0.00075 0.00009 0.00094 -0.00175 -0.00151 -0.00137 -0.00146 -0.00122 -0.00107 -0.00179 -0.00155 -0.00140 0.00049 0.00043 0.00034 -0.00001 -0.00007 -0.00016 0.00037 0.00031 0.00022 0.00024 -0.00069 -0.00002 -0.00095 0.00004 -0.00089 -0.00036 -0.00045 -0.00051 0.00014 0.00005 0.00000 -0.00024 -0.00033 -0.00039 0.00128 0.00142 0.00166 0.00098 0.00112 0.00137 0.00132 0.00146 0.00171 0.00159 0.00038 0.00079 -0.00041 -0.00042 -0.00026 0.00040 0.00056 -0.00152 -0.00043 -0.00064 0.00045 0.00044 0.00027 -0.00046 -0.00063 -0.00066 -0.00050 0.00046 0.00063 0.00058 0.00043 -0.00044 -0.00059 2.67690 1.86877 2.67690 1.86877 2.89773 2.91970 2.94481 2.10875 2.89774 2.94481 2.91970 2.10875 2.69228 2.66990 2.69227 2.66991 2.66241 2.66242 2.06610 2.06610 2.08936 2.08854 2.08730 2.08926 2.09008 2.08835 2.08835 2.09008 2.08926 2.08730 2.08854 2.08936 1.92956 1.92956 1.98807 1.92709 1.88753 1.92460 1.85005 1.88166 1.92709 1.98807 1.88753 1.92460 1.88165 1.85005 2.09958 2.14016 2.04277 2.09958 2.14015 2.04277 2.14237 2.02075 2.11999 2.14238 2.02074 2.12000 2.12042 2.10960 2.05316 2.12042 2.10959 2.05317 1.94085 1.92172 1.94747 1.87351 1.88765 1.89028 1.95729 1.93480 1.91645 1.89166 1.87389 1.88742 1.91645 1.93480 1.95730 1.88742 1.87389 1.89165 1.94747 1.92172 1.94085 1.89028 1.88765 1.87350 0.11186 -3.04174 -0.11145 3.04213 -2.79083 0.39172 1.31582 -1.78481 -0.73912 2.44343 -1.16524 3.04362 0.94405 1.01263 -1.06169 3.12192 3.04473 0.97041 -1.12916 -0.94090 -3.05787 1.14091 3.12993 1.01296 -1.07144 1.11764 -0.99933 -3.08373 -1.31579 1.78480 2.79085 -0.39174 0.73914 -2.44345 -1.14085 3.05792 0.94095 1.07150 -1.01291 -3.12988 3.08379 0.99938 -1.11759 -0.94402 -3.04359 1.16528 -3.12189 1.06173 -1.01259 1.12919 -0.97038 -3.04470 0.02882 -3.10010 3.13168 0.00277 3.09911 -0.04408 -0.00277 3.13722 -0.02884 3.10009 -3.13167 -0.00274 -3.09912 0.04408 0.00273 -3.13726 -3.13262 0.00742 -0.00287 3.13717 3.13265 -0.00740 0.00288 -3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000026 0.004221 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.078170e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 31 8 32 5 11 12 15 6 13 14 16 7 9 8 10 10 9 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4167 0.9889 1.4167 0.9889 1.5332 1.5451 1.5583 1.116 1.5332 1.5583 1.5451 1.116 1.4247 1.4129 1.4247 1.4129 1.4089 1.4089 1.0933 1.0933 1.1057 1.1052 1.1046 1.1056 1.106 1.1051 1.1051 1.106 1.1056 1.1046 1.1052 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 5 5 5 11 11 12 6 6 6 13 13 14 3 3 7 4 4 8 1 1 5 2 2 6 5 5 8 6 6 7 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 31 32 11 12 15 12 15 15 13 14 16 14 16 16 7 9 9 8 10 10 5 10 10 6 9 9 8 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 110.5397 110.5409 113.8847 110.4127 108.1496 110.2749 106.0128 107.8194 110.4129 113.8848 108.149 110.2746 107.8199 106.0131 120.2997 122.6194 117.0433 120.3006 122.6187 117.0432 122.7407 115.7823 121.4726 122.7419 115.7811 121.4727 121.4839 120.8737 117.6423 121.4838 120.8734 117.6427 111.1958 110.123 111.5768 107.35 108.1434 108.3052 112.139 110.8432 109.798 108.3915 107.3793 108.1465 109.7989 110.8436 112.1397 108.1463 107.3781 108.3907 111.5759 110.1228 111.1963 108.3056 108.1438 107.3499 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 31 31 32 32 11 11 12 12 15 15 5 5 5 12 12 12 15 15 15 5 5 5 11 11 11 15 15 15 13 13 14 14 16 16 6 6 6 14 14 14 16 16 16 6 6 6 13 13 13 16 16 16 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 1 1 5 5 2 2 6 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 7 7 8 8 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 5 10 6 9 7 9 7 9 7 9 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 10 8 10 8 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 10 1 10 8 17 8 17 2 9 2 9 7 18 7 18 6 18 6 18 5 17 5 6.4656 -174.2877 -6.4361 174.3103 -159.9115 22.3869 75.3962 -102.3053 -42.3536 139.9448 -66.6631 174.4733 54.1684 58.1029 -60.7608 178.9344 174.5529 55.6892 -64.6157 -53.9376 -175.2278 65.3497 179.3327 58.0425 -61.38 64.0151 -57.2751 -176.6976 -75.403 102.3013 159.9051 -22.3906 42.3472 -139.9485 -65.3453 175.2315 53.9416 61.3843 -58.0389 -179.3288 176.7024 57.2792 -64.0108 -54.1613 -174.466 66.6703 -178.9272 60.7681 -58.0956 64.6222 -55.6825 -174.5462 1.5602 -177.6445 179.3867 0.182 177.5903 -2.5107 -0.1817 179.7173 -1.5655 177.6465 -179.3946 -0.1826 -177.5917 2.5099 0.1829 -179.7155 -179.4478 0.4538 -0.1907 179.7109 179.454 -0.4481 0.19 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:11,12,13,14,9,10,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32OOCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s3;s4;s4;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.502926 0.000000 2.929439 4.884356 0.000000 4.884354 2.929442 5.881742 0.000000 2.451102 3.633965 1.514227 4.367730 0.000000 3.633962 2.451105 4.367729 1.514228 2.853945 0.000000 1.381501 4.122777 2.539931 3.822424 1.411118 2.417845 0.000000 4.122777 1.381501 3.822424 2.539935 2.417846 1.411122 2.743988 0.000000 3.692015 2.341678 2.543748 3.847094 1.395986 2.469223 2.402501 1.402158 0.000000 2.341676 3.692016 3.847091 2.543749 2.469221 1.395984 1.402158 2.402503 2.818982 0.000000 3.991555 5.262538 1.532145 6.590539 2.506600 5.125896 3.582715 4.406168 3.111333 4.772658 0.000000 3.995046 5.260360 1.532143 6.590992 2.506769 5.126367 3.584947 4.404978 3.109447 4.774485 2.534964 0.000000 5.260514 3.994830 6.590907 1.532144 5.126300 2.506747 4.405034 3.584792 4.774327 3.109557 7.109710 7.548593 0.000000 5.262379 3.991777 6.590622 1.532142 5.125965 2.506624 4.406112 3.582878 4.772822 3.111223 7.547949 7.110045 2.534963 0.000000 2.393854 5.763724 1.129974 6.311144 2.153185 4.821434 2.585896 4.570319 3.446677 3.987942 2.162690 2.162682 6.900986 6.900596 0.000000 5.763722 2.393858 6.311146 1.129973 4.821437 2.153186 4.570319 2.585899 3.987945 3.446677 6.900636 6.900951 2.162687 2.162682 6.900717 0.000000 4.609036 2.525569 2.782266 4.694366 2.170869 3.440995 3.406427 2.154436 1.089108 3.907400 3.020431 3.016747 5.645221 5.643170 3.858473 4.626313 0.000000 2.525564 4.609038 4.694361 2.782267 3.440993 2.170868 2.154435 3.406430 3.907401 1.089109 5.642952 5.645431 3.017003 3.020177 4.626306 3.858473 4.996120 0.000000 4.767054 4.778349 2.189139 6.551407 2.814127 5.154527 4.083476 4.184015 2.898730 5.097707 1.096646 2.802108 7.145066 7.596070 3.097137 6.680896 2.458626 6.070557 0.000000 4.642242 6.305290 2.184210 7.661080 3.466049 6.182606 4.469081 5.473366 4.143782 5.741775 1.095028 2.806285 8.171834 8.570462 2.488679 7.986412 3.957441 6.556281 1.765500 0.000000 3.839453 5.373587 2.184496 6.403148 2.734467 5.007026 3.507305 4.465289 3.375700 4.588361 1.096407 3.494243 6.689838 7.467140 2.525753 6.775457 3.486304 5.366688 1.762510 1.771657 0.000000 3.845852 5.367032 2.184449 6.401640 2.733300 5.005665 3.510266 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2.686635 6.394192 1.115985 4.889867 2.159222 4.565058 2.732724 4.107150 3.384608 7.074800 6.956737 2.176722 2.141020 6.985018 0.000000 4.665264 2.550871 2.823007 4.712705 2.185639 3.441467 3.427178 2.147019 1.093334 3.895709 2.628729 3.718801 5.230054 5.981154 3.732955 4.785698 0.000000 2.550897 4.665274 4.712692 2.823000 3.441470 2.185643 2.147018 3.427175 3.895708 1.093333 5.981176 5.229942 3.718736 2.628742 4.785735 3.732973 4.988560 0.000000 5.071469 4.767141 2.201143 6.745957 2.909569 5.322510 4.311069 4.236026 2.879720 5.315365 1.105655 2.789493 7.319555 7.850845 3.080497 6.893645 2.228722 6.331864 0.000000 5.021837 6.222940 2.187157 7.814575 3.524358 6.314415 4.706390 5.466018 4.063962 5.960564 1.105192 2.794522 8.309385 8.782669 2.441219 8.157849 3.704082 6.843812 1.781213 0.000000 4.734349 4.924653 2.205120 6.611414 2.819596 5.202391 4.063324 4.270706 2.990072 5.081898 1.104571 3.521447 6.868529 7.736865 2.522834 6.990520 2.611487 6.038233 1.789735 1.791189 0.000000 2.772379 6.059575 2.224652 6.431421 2.771224 5.007452 2.973606 4.862755 3.894950 4.163497 3.524109 1.105572 7.489540 6.811613 2.567107 6.810411 4.350729 4.700028 3.818573 3.811387 4.394059 0.000000 4.100504 6.765702 2.208644 7.721303 3.503831 6.217855 4.214343 5.736928 4.479032 5.534250 2.787389 1.106034 8.618407 8.320589 2.503855 8.055223 4.542919 6.210098 3.113154 2.579429 3.815880 1.793658 0.000000 4.088435 5.414050 2.194560 6.566509 2.826228 5.137074 3.693061 4.524696 3.394833 4.754294 2.798054 1.105101 7.597215 7.253340 3.096335 6.708737 3.425970 5.559196 2.586154 3.165390 3.809478 1.781408 1.790506 0.000000 5.414048 4.088641 6.566513 2.194577 5.137072 2.826217 4.524647 3.693114 4.754344 3.394775 7.253442 7.597151 1.105099 2.798098 6.708727 3.096352 5.559279 3.425872 7.491904 8.264085 6.820921 7.456643 8.587996 7.771639 0.000000 6.765704 4.100750 7.721349 2.208655 6.217895 3.503848 5.736915 4.214438 5.534346 4.479003 8.320716 8.618406 1.106034 2.787362 8.055249 2.503902 6.210228 4.542836 8.347908 9.392752 7.939672 8.492343 9.670677 8.588066 1.790503 0.000000 6.059661 2.772708 6.431547 2.224670 5.007561 2.771279 4.862813 2.973759 4.163661 3.894981 6.811816 7.489652 1.105575 3.524114 6.810499 2.567104 4.700225 4.350713 6.827450 7.884610 6.333057 7.560039 8.492461 7.456826 1.781396 1.793652 0.000000 4.924540 4.734239 6.611264 2.205104 5.202270 2.819530 4.270601 4.063222 5.081776 2.989995 7.736720 6.868284 3.521436 1.104569 6.990436 2.522865 6.038098 2.611437 7.761997 8.702962 7.853192 6.332747 7.939415 6.820688 3.809478 3.815886 4.394059 0.000000 6.222962 5.021811 7.814543 2.187150 6.314400 3.524354 5.466017 4.706361 5.960539 4.063975 8.782664 8.309244 2.794573 1.105192 8.157882 2.441172 6.843774 3.704108 8.806729 9.809685 8.703118 7.884384 9.392606 8.263951 3.165535 2.579463 3.811412 1.791192 0.000000 4.767267 5.071543 6.746041 2.201147 5.322603 2.909636 4.236118 4.311130 5.315446 2.879810 7.850973 7.319525 2.789436 1.105657 6.893784 3.080498 6.331942 2.228808 8.076822 8.806876 7.762265 6.827322 8.347866 7.491892 2.586148 3.113020 3.818553 1.789739 1.781213 0.000000 0.988901 6.077067 2.471406 5.805856 2.551512 4.443817 1.991962 4.693002 3.944177 3.233005 3.931971 2.814054 6.549785 6.071346 1.958027 6.530035 4.703922 3.520772 4.668905 4.330266 4.303586 2.341849 3.370153 3.733696 6.191747 7.581692 6.721052 5.864722 7.172436 5.735778 0.000000 6.077092 0.988899 5.805871 2.471427 4.443829 2.551524 4.693022 1.991974 3.233020 3.944201 6.071338 6.549870 2.814073 3.931991 6.530021 1.958049 3.520775 4.703940 5.735696 7.172423 5.864774 6.721086 7.581785 6.191906 3.733678 3.370226 2.341851 4.303617 4.330256 4.668931 6.645291 0.000000 1.1834177 0.4081325 0.3309449 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= 172 172 172 172 172 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 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= 7260 NPrTT= 36394 LenC2= 6749 LenP2D= 22551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.11D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.349548408191 -617.460518186885 -0.110969778694 -617.692335017335 -0.231816830450 -617.695696090403 -0.003361073068 -617.699193805197 -0.003497714794 -617.699440155012 -0.000246349815 -617.699447590988 -0.000007435976 -617.699448314226 -0.000000723239 -617.699420220893 0.000028093333 -617.699420538436 -0.000000317543 -617.699420525452 0.000000012984 -617.699420555845 -0.000000030393 -617.699420556283 -0.000000000439 -617.699420556332 -0.000000000049 -617.699420556329 0.000000000003 -617.699420556 15 6.151468933919e+02 -3.273867991464e+03 1.123657468539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.63174831e-07 7.80418646e-06 1.44553839e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018020196 0.024000208 -0.001020299 0.018022843 -0.023999589 0.001024054 0.000316262 0.006141774 -0.000236392 -0.000317325 -0.006141152 0.000234196 -0.002497726 0.005607710 -0.000256806 0.002498019 -0.005610741 0.000254505 0.008054870 -0.000419938 0.000047696 -0.008054563 0.000422066 -0.000047108 0.001660424 0.001211478 0.000013353 -0.001659814 -0.001210568 -0.000014334 -0.003417743 0.001266785 0.005809980 -0.003272812 0.000880758 -0.005985419 0.003274191 -0.000881943 0.005985797 0.003416705 -0.001264090 -0.005810387 -0.003456816 -0.011039366 0.000380475 0.003456732 0.011038492 -0.000379009 -0.000148867 -0.003415398 0.000110755 0.000148747 0.003414868 -0.000110947 0.002007132 -0.005381318 -0.001397231 -0.007411754 0.000923493 -0.000420133 0.002196158 0.002861831 0.004341532 0.002280570 0.002504706 -0.004479320 -0.007410884 0.000937749 0.000203736 0.002000082 -0.005292860 0.001837585 -0.002000737 0.005293343 -0.001836174 0.007411404 -0.000937532 -0.000203185 -0.002281181 -0.002506217 0.004478557 -0.002195706 -0.002860433 -0.004342554 0.007411170 -0.000923771 0.000420705 -0.002006470 0.005379931 0.001398785 0.009100284 0.002188481 0.000018540 -0.009103001 -0.002188754 -0.000020951 0.024000208 0.005809307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.708627829216 -617.708720662027 -0.000092832810 -617.708717285959 0.000003376067 -617.708721798109 -0.000004512149 -617.708858330768 -0.000136532659 -617.708858583306 -0.000000252539 -617.708858565328 0.000000017978 -617.708858622702 -0.000000057373 -617.708858624082 -0.000000001380 -617.708858624107 -0.000000000025 -617.708858624135 -0.000000000028 -617.708858624123 0.000000000012 -617.708858624 12 6.145196455977e+02 -3.254127386275e+03 1.114175339974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13230 0.85945 0.94675 0.90257 1.04707 1.13603 1.27074 0.24379 0.38754 0.50128 1.13230 0.85945 0.94675 0.90257 1.04704 1.13600 1.27081 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0.30026 0.51639 0.30025 0.51305 0.23047 0.51305 0.23047 0.51088 0.27731 0.51110 0.27135 0.51018 0.25907 0.51152 0.26527 0.51089 0.27615 0.50906 0.26400 0.50906 0.26399 0.51089 0.27615 0.51153 0.26528 0.51018 0.25907 0.51110 0.27134 0.51088 0.27731 0.48552 0.16385 0.48553 0.16385 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.427519 -0.427520 -0.212333 -0.212327 0.430267 0.430263 0.027452 0.027435 -0.534487 -0.534487 -0.721829 -0.675229 -0.675233 -0.721828 0.183355 0.183360 0.256484 0.256486 0.211813 0.217553 0.230743 0.223209 0.212959 0.226946 0.226952 0.212963 0.223191 0.230746 0.217554 0.211809 0.350624 0.350627 0.00000 7.92996808e-05 1.00263638e-04 2.14911301e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0003 0.0005 0.0006 -66.6683 -90.6232 -90.0292 -3.5224 -0.8584 2.5136 15.7720 -8.1830 -7.5889 -3.5224 -0.8584 2.5136 0.0000 0.0189 -0.0439 -0.0025 0.0029 -0.0081 0.0014 0.0026 -0.0130 -0.0035 -3203.9904 -810.4154 -542.4947 -101.4888 -20.2913 -31.2706 189.0612 -38.3335 172.9718 -633.4748 -664.1605 -234.0826 37.1694 -11.1126 -3.3534 0 -617.7088586 2.994E-9 3.593E-5 11.7260612,-6.0838726,-5.6421886,-2.618832,-0.6381705,1.8687919 C01 [X(C12H18O2)] 0.0000793 0.0001003 0.0002149 @ 0.000041587 -0.000033292 0.000080043 -0.000041611 0.000036875 -0.000074644 -0.000030352 0.000004223 0.000046941 0.000027471 -0.000004355 -0.000041021 0.000097298 0.000023000 0.000083072 -0.000095899 -0.000017125 -0.000087154 -0.000024505 0.000009129 -0.000118164 0.000021920 -0.000015550 0.000114954 0.000026968 0.000031556 -0.000031300 -0.000023391 -0.000034617 0.000035789 0.000007292 -0.000021567 0.000033486 -0.000043408 0.000002415 0.000061151 0.000042246 -0.000006672 -0.000060505 -0.000006909 0.000023125 -0.000034056 -0.000009586 -0.000060021 -0.000015783 0.000010347 0.000060610 0.000016127 0.000013470 -0.000000787 -0.000010261 -0.000012761 0.000001833 0.000009927 -0.000027626 0.000015958 -0.000010966 -0.000003761 0.000015933 -0.000010121 -0.000005040 0.000000861 -0.000009418 -0.000007481 -0.000007407 -0.000026585 0.000006870 -0.000003394 -0.000020969 -0.000005611 0.000009560 -0.000025690 0.000005002 -0.000007848 0.000024030 -0.000006867 0.000003127 0.000019932 0.000007123 0.000006855 0.000024981 0.000006003 -0.000000275 0.000007921 0.000004058 -0.000015628 0.000009731 0.000026535 -0.000017115 0.000010526 -0.000020374 0.000022807 -0.000008561 0.000020990 -0.000022214 0.000006584 176.12719999999996 AuxInfo=1/0/N:11,12,13,14,9,10,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32OOCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s3;s4;s4;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000276332 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32OOCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s3;s4;s4;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32003.inp" -scrdir="/scratch/" chk=000276332-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 000276332 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000119 0.000049 0.044821 0.013355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.572075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.7235645109 176 408 176 53 53 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,13,14,9,10,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32OOCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s3;s4;s4;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.626522 0.000000 2.967580 4.975756 0.000000 4.975773 2.967623 5.955840 0.000000 2.493963 3.713060 1.533243 4.423016 0.000000 3.713074 2.493972 4.423008 1.533249 2.890628 0.000000 1.416661 4.211213 2.566079 3.881185 1.424698 2.461804 0.000000 4.211212 1.416662 3.881183 2.566089 2.461802 1.424690 2.797270 0.000000 3.745631 2.393347 2.585074 3.870724 1.412889 2.471972 2.420008 1.408894 0.000000 2.393357 3.745643 3.870709 2.585079 2.471973 1.412898 1.408889 2.420008 2.803232 0.000000 4.448733 5.126339 1.545073 6.752086 2.580012 5.269076 3.879936 4.370384 2.971893 5.033754 0.000000 3.352778 5.772878 1.558297 6.636766 2.538853 5.145009 3.248867 4.700662 3.513721 4.507966 2.546407 0.000000 5.772899 3.353003 6.636810 1.558304 5.145046 2.538865 4.700657 3.248951 4.508051 3.513699 7.245527 7.581457 0.000000 5.126350 4.448725 6.752060 1.545069 5.269067 2.580015 4.370380 3.879919 5.033739 2.971901 7.777110 7.245406 2.546404 0.000000 2.686691 5.745076 1.115986 6.394212 2.159225 4.889877 2.732753 4.565054 3.384593 4.107171 2.141020 2.176711 6.956765 7.074827 0.000000 5.745085 2.686634 6.394192 1.115985 4.889867 2.159222 4.565058 2.732723 4.107150 3.384607 7.074800 6.956737 2.176722 2.141020 6.985017 0.000000 4.665263 2.550871 2.823007 4.712705 2.185638 3.441466 3.427178 2.147019 1.093334 3.895708 2.628729 3.718801 5.230053 5.981154 3.732955 4.785698 0.000000 2.550896 4.665275 4.712692 2.823000 3.441471 2.185643 2.147017 3.427175 3.895708 1.093333 5.981176 5.229942 3.718736 2.628742 4.785734 3.732973 4.988560 0.000000 5.071468 4.767141 2.201143 6.745957 2.909569 5.322509 4.311069 4.236027 2.879720 5.315364 1.105655 2.789493 7.319555 7.850845 3.080497 6.893645 2.228723 6.331864 0.000000 5.021836 6.222941 2.187157 7.814575 3.524358 6.314415 4.706391 5.466019 4.063962 5.960565 1.105193 2.794522 8.309385 8.782669 2.441219 8.157849 3.704083 6.843812 1.781214 0.000000 4.734348 4.924653 2.205120 6.611414 2.819595 5.202390 4.063324 4.270706 2.990072 5.081897 1.104571 3.521446 6.868529 7.736864 2.522833 6.990519 2.611488 6.038232 1.789734 1.791189 0.000000 2.772379 6.059575 2.224652 6.431421 2.771224 5.007452 2.973605 4.862754 3.894950 4.163497 3.524109 1.105572 7.489540 6.811612 2.567107 6.810411 4.350729 4.700027 3.818573 3.811387 4.394059 0.000000 4.100503 6.765702 2.208643 7.721303 3.503830 6.217855 4.214342 5.736928 4.479031 5.534250 2.787388 1.106034 8.618406 8.320588 2.503855 8.055222 4.542919 6.210098 3.113154 2.579428 3.815879 1.793658 0.000000 4.088434 5.414050 2.194560 6.566509 2.826228 5.137074 3.693061 4.524696 3.394833 4.754293 2.798053 1.105101 7.597214 7.253339 3.096335 6.708737 3.425970 5.559196 2.586154 3.165391 3.809478 1.781408 1.790506 0.000000 5.414048 4.088640 6.566513 2.194576 5.137072 2.826216 4.524648 3.693113 4.754344 3.394775 7.253442 7.597151 1.105099 2.798098 6.708726 3.096351 5.559278 3.425872 7.491904 8.264086 6.820921 7.456642 8.587996 7.771639 0.000000 6.765704 4.100750 7.721349 2.208655 6.217895 3.503849 5.736916 4.214438 5.534347 4.479003 8.320717 8.618407 1.106035 2.787363 8.055249 2.503902 6.210228 4.542836 8.347908 9.392752 7.939671 8.492343 9.670677 8.588066 1.790503 0.000000 6.059661 2.772708 6.431547 2.224670 5.007561 2.771279 4.862813 2.973759 4.163661 3.894981 6.811816 7.489652 1.105575 3.524114 6.810498 2.567104 4.700224 4.350713 6.827449 7.884610 6.333057 7.560038 8.492461 7.456826 1.781395 1.793652 0.000000 4.924540 4.734239 6.611264 2.205105 5.202271 2.819531 4.270601 4.063222 5.081776 2.989995 7.736720 6.868284 3.521436 1.104569 6.990435 2.522866 6.038098 2.611438 7.761997 8.702963 7.853192 6.332746 7.939414 6.820688 3.809478 3.815886 4.394059 0.000000 6.222962 5.021811 7.814543 2.187150 6.314400 3.524354 5.466017 4.706361 5.960539 4.063974 8.782664 8.309244 2.794573 1.105192 8.157881 2.441172 6.843774 3.704109 8.806728 9.809685 8.703118 7.884383 9.392605 8.263950 3.165535 2.579464 3.811412 1.791192 0.000000 4.767267 5.071543 6.746041 2.201147 5.322603 2.909637 4.236118 4.311130 5.315446 2.879810 7.850973 7.319525 2.789436 1.105657 6.893784 3.080498 6.331942 2.228809 8.076822 8.806877 7.762265 6.827322 8.347866 7.491892 2.586149 3.113020 3.818553 1.789739 1.781213 0.000000 0.988902 6.077068 2.471406 5.805857 2.551511 4.443817 1.991962 4.693002 3.944177 3.233005 3.931970 2.814054 6.549785 6.071346 1.958026 6.530035 4.703921 3.520772 4.668904 4.330266 4.303585 2.341849 3.370152 3.733695 6.191747 7.581693 6.721053 5.864722 7.172436 5.735778 0.000000 6.077092 0.988899 5.805872 2.471427 4.443830 2.551524 4.693024 1.991975 3.233021 3.944201 6.071338 6.549870 2.814074 3.931992 6.530022 1.958049 3.520774 4.703941 5.735696 7.172423 5.864775 6.721086 7.581785 6.191906 3.733678 3.370226 2.341851 4.303618 4.330257 4.668932 6.645291 0.000000 C12H18O2 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,13,14,9,10,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32OOCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s3;s4;s4;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1834179 0.4081325 0.3309449 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= 7260 NPrTT= 36394 LenC2= 6749 LenP2D= 22551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.11D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.381441705308 -617.482833615298 -0.101391909991 -617.699125120234 -0.216291504936 -617.703897725622 -0.004772605388 -617.708512136249 -0.004614410627 -617.708822807276 -0.000310671026 -617.708830618735 -0.000007811459 -617.708831667636 -0.000001048902 -617.708867978644 -0.000036311008 -617.708868284155 -0.000000305512 -617.708868265733 0.000000018423 -617.708868299974 -0.000000034242 -617.708868300206 -0.000000000232 -617.708868300232 -0.000000000026 -617.708868300236 -0.000000000004 -617.708868300 15 6.145194954119e+02 -3.254126785236e+03 1.114174857013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095562. 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= 15576 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= 6.58D-15 1.01D-09 XBig12= 2.74D+02 9.49D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 7.48D+01 2.07D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.30D-01 3.79D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 1.99D-05 7.23D-04. 46 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 2.72D-09 1.06D-05. 4 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 2.34D-13 4.57D-08. 2 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 2.93D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.880 -2.550 138.031 3.747 -2.748 91.697 293.145 -14.284 283.231 15.776 -21.565 147.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1536S 2018-04-25T21:22:45.000+02:00 -18.78115 -18.78115 -9.95184 -9.95183 -9.92060 -9.92059 -9.90924 -9.90922 -9.89468 -9.89466 -9.88941 -9.88941 -9.88805 -9.88805 -0.95767 -0.95670 -0.77601 -0.74220 -0.71506 -0.66517 -0.65094 -0.62038 -0.61905 -0.58257 -0.54237 -0.53287 -0.51818 -0.48130 -0.46405 -0.43343 -0.40425 -0.40395 -0.39323 -0.38332 -0.38156 -0.36658 -0.36430 -0.35597 -0.34340 -0.33801 -0.33398 -0.32021 -0.31063 -0.31052 -0.30480 -0.30430 -0.29996 -0.29593 -0.29216 -0.27560 -0.24783 -0.21240 -0.16914 -0.02966 -0.01002 0.03068 0.03265 0.08759 0.08878 0.09734 0.11096 0.11402 0.11623 0.12566 0.12598 0.12967 0.14313 0.14537 0.15965 0.15981 0.16798 0.17123 0.17513 0.17747 0.18415 0.19475 0.19499 0.20294 0.20914 0.21105 0.22181 0.23604 0.24019 0.25743 0.26005 0.26111 0.26768 0.27445 0.29453 0.30661 0.31692 0.31807 0.32742 0.33096 0.34288 0.35452 0.35804 0.36427 0.36572 0.38248 0.39859 0.40273 0.41903 0.42982 0.43624 0.44633 0.44701 0.45765 0.46165 0.46466 0.47231 0.48895 0.49187 0.50298 0.54915 0.57519 0.58293 0.59080 0.60844 0.63083 0.65981 0.66963 0.71970 0.73222 0.73668 0.75229 0.76027 0.79320 0.85731 0.87705 0.91230 0.92580 0.94742 0.95527 0.97081 0.98348 0.98369 1.01785 1.02189 1.04680 1.04718 1.06698 1.06972 1.07917 1.09050 1.10630 1.11079 1.12763 1.13741 1.14064 1.14683 1.18164 1.19949 1.22283 1.27746 1.28415 1.32997 1.38889 1.39080 1.44091 1.70273 1.78048 22.32420 22.53629 22.55970 22.57662 22.62783 22.62925 22.64588 22.65650 22.68514 22.70915 22.74113 22.81582 41.52227 41.55076 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.427515 -0.427517 -0.212095 -0.212089 0.430360 0.430358 0.027295 0.027278 -0.534581 -0.534581 -0.722002 -0.675187 -0.675191 -0.722002 0.183297 0.183302 0.256549 0.256551 0.211854 0.217589 0.230780 0.223186 0.212932 0.226915 0.226922 0.212936 0.223169 0.230784 0.217591 0.211850 0.350630 0.350633 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 C C C C C C C C C C C C -0.076885 -0.076884 -0.028798 -0.028787 0.430360 0.430358 0.027295 0.027278 -0.278032 -0.278030 -0.061780 -0.012154 -0.012164 -0.061777 0.00000 -8.35968528e-05 3.45556046e-05 2.32958716e-04 1.85880331e+02 -2.54993098e+00 1.38031348e+02 3.74699954e+00 -2.74833292e+00 9.16965521e+01 -14.0356 -7.0719 -0.0008 -0.0008 -0.0007 13.6802 41.8072 66.5983 68.3215 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 41.8072 66.5983 68.2635 144.5542 147.1378 163.3014 188.8481 218.3184 228.6779 252.7965 265.3532 271.6596 272.1915 294.1210 303.3663 316.4829 319.9715 371.4898 392.1614 443.2921 454.6098 469.6121 478.5911 533.8627 591.8542 615.6800 686.8187 718.7496 739.1002 788.1867 866.8939 874.8901 882.9740 893.6477 915.4823 915.7350 960.2164 960.7564 1007.7896 1069.4122 1091.9277 1097.9799 1118.6629 1124.5528 1150.5744 1155.9731 1165.3038 1175.7642 1224.2501 1259.3662 1282.8316 1283.4438 1319.4519 1326.0527 1340.7839 1377.8550 1378.0511 1390.1765 1397.1929 1397.2739 1446.6725 1464.3555 1464.5706 1471.3224 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