Gaussian 09 GINC-KIMIK2035 CBGUSER 000199108 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:12,6,13,10,11,7,8,4,9,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3/rA:30ONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;;s7s9;s8s9;s9;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-329.inp" -scrdir="/scratch/" chk=000199108.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 000199108 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 2 13 3 20 4 6 14 5 15 16 7 8 17 18 19 10 21 11 22 10 11 12 23 24 25 26 27 28 29 30 1.428 1.4543 1.5031 1.0278 1.5472 1.5315 1.1224 1.5025 1.1073 1.1124 1.4028 1.4038 1.0976 1.0939 1.0973 1.3962 1.0884 1.3953 1.0888 1.4035 1.4043 1.4946 1.088 1.088 1.098 1.0979 1.1 1.0925 1.0932 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 2 4 4 6 3 3 3 5 5 15 4 4 7 3 3 3 17 17 18 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 9 9 9 25 25 26 1 1 1 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 3 20 20 4 6 14 6 14 14 5 15 16 15 16 16 7 8 8 17 18 19 18 19 19 10 21 21 11 22 22 11 12 12 9 23 23 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.8655 107.226 101.6915 111.0964 106.1469 113.1156 107.1634 111.9576 109.3739 108.9163 111.1231 110.2893 109.298 110.956 110.0539 104.9345 120.5737 120.2001 119.2262 110.7695 112.6497 110.8615 107.7145 107.4493 107.1682 120.4065 119.9607 119.6328 120.4159 119.8559 119.7282 119.2445 120.4024 120.3491 120.3583 119.6706 119.971 120.3483 119.7036 119.9481 112.27 112.3046 110.6538 106.9142 107.1993 107.2056 110.5232 110.4964 101.6022 110.7671 111.578 111.553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 2 2 2 1 1 1 20 20 20 2 2 2 6 6 6 14 14 14 2 2 2 4 4 4 14 14 14 3 3 15 15 16 16 4 4 8 8 4 4 7 7 5 5 21 21 5 5 22 22 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 3 20 28 29 30 4 6 14 4 6 14 5 15 16 5 15 16 5 15 16 17 18 19 17 18 19 17 18 19 7 8 7 8 7 8 10 21 10 21 11 22 11 22 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 25 26 27 25 26 27 -110.989 132.3323 63.4599 -59.5049 -178.0022 166.0972 -70.7522 49.2975 -83.598 39.5527 159.6024 -165.0121 71.5109 -43.3597 71.1116 -52.3654 -167.2361 -49.7052 -173.1822 71.9472 58.0716 -62.6503 177.2633 177.9474 57.2255 -62.8609 -60.9709 178.3073 58.2208 -99.9742 80.0229 23.1207 -156.8823 138.8158 -41.1872 -179.864 0.1354 0.139 -179.8617 179.906 -0.0362 -0.0969 179.9609 -0.0413 179.9612 179.9593 -0.0381 -0.043 179.9797 179.8993 -0.0781 -0.0986 179.8988 -179.376 0.6214 0.1406 -179.8821 179.4184 -0.6043 -150.1538 -29.6358 90.1208 30.5768 151.0948 -89.1486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5819 LenP2D= 19476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.12D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00248 0.00355 0.00430 0.00667 0.00838 0.00961 0.01481 0.01576 0.02044 0.02073 0.02078 0.02093 0.02095 0.02107 0.02112 0.03793 0.04052 0.04463 0.04689 0.05472 0.05563 0.05647 0.06246 0.07149 0.07250 0.09372 0.09976 0.10534 0.12809 0.13063 0.15307 0.15368 0.15965 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16034 0.16077 0.16223 0.16557 0.16833 0.17949 0.21980 0.22079 0.22568 0.22961 0.24067 0.25000 0.25039 0.25941 0.29284 0.29663 0.31408 0.32034 0.32318 0.32635 0.32899 0.33650 0.33729 0.33910 0.33929 0.34015 0.34184 0.34274 0.34352 0.34475 0.34628 0.34968 0.35010 0.35046 0.35077 0.36885 0.41353 0.41524 0.41640 0.43216 0.45067 0.45413 0.45773 0.48796 RFO step: Lambda=-3.39244529D-08. 1 2 3 0.00198599 0.00000175 0.00000000 0.00000108 0.00000004 0.00000004 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 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 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 2.85540 2.77439 2.84021 1.96798 2.94398 2.91612 2.09075 2.87528 2.09518 2.09126 2.67776 2.68179 2.08470 2.09454 2.08687 2.67073 2.07343 2.66691 2.07428 2.67946 2.68235 2.87153 2.07351 2.07363 2.08727 2.08700 2.09314 2.09151 2.09103 2.08674 1.88062 1.87924 1.77928 1.89549 1.85266 1.98678 1.84228 1.97536 1.88958 1.91012 1.97178 1.89984 1.87096 1.91913 1.92788 1.87090 2.12396 2.10259 2.05658 1.91712 1.93139 1.93690 1.89383 1.89974 1.88386 2.11328 2.08302 2.08686 2.11348 2.08292 2.08671 2.05548 2.11460 2.11299 2.11380 2.08651 2.08287 2.11371 2.08734 2.08211 1.94666 1.94684 1.93887 1.88498 1.87109 1.87180 1.94489 1.94402 1.82661 1.90522 1.92000 1.92212 -2.11221 2.17812 1.03608 -1.09616 3.11051 3.08822 -1.01044 1.08475 -1.28101 0.90351 2.99870 -2.96949 1.17660 -0.84167 1.12218 -1.01492 -3.03319 -0.99853 -3.13563 1.12928 0.94863 -1.14202 3.05016 3.06620 0.97555 -1.11546 -1.10787 3.08467 0.99366 -1.82910 1.30071 0.29719 -2.85619 2.35860 -0.79478 3.12667 -0.02227 -0.00343 3.13081 -3.12563 0.02989 0.00463 -3.12304 -0.00372 3.13454 -3.13795 0.00031 0.00130 -3.13343 3.12894 -0.00579 0.00947 -3.12879 -3.11674 0.02819 -0.00828 3.12646 3.11795 -0.03049 -2.62082 -0.51134 1.57602 0.53666 2.64614 -1.54968 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00047 0.00007 -0.00004 -0.00001 -0.00022 0.00015 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00006 -0.00005 -0.00003 0.00002 -0.00005 0.00002 0.00000 0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00006 -0.00003 -0.00002 -0.00001 0.00020 0.00024 0.00010 -0.00009 -0.00008 0.00009 -0.00001 0.00002 0.00008 0.00002 0.00001 0.00004 -0.00015 -0.00002 0.00010 -0.00003 0.00009 -0.00006 -0.00008 -0.00030 0.00006 0.00002 0.00023 0.00007 0.00004 -0.00001 -0.00003 0.00002 0.00003 -0.00005 -0.00006 0.00002 0.00005 0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00007 -0.00010 -0.00005 0.00013 0.00005 0.00006 0.00000 -0.00008 0.00003 -0.00004 -0.00008 0.00018 0.00080 0.00051 0.00104 0.00115 0.00096 0.00033 0.00019 0.00031 0.00075 0.00061 0.00073 -0.00047 -0.00030 -0.00045 -0.00029 -0.00012 -0.00027 -0.00040 -0.00023 -0.00038 0.00006 0.00027 0.00034 -0.00013 0.00008 0.00014 -0.00006 0.00015 0.00022 -0.00148 -0.00137 -0.00156 -0.00145 -0.00154 -0.00143 0.00013 0.00009 0.00003 -0.00001 -0.00014 -0.00006 -0.00003 0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00006 0.00004 -0.00002 -0.00003 0.00006 0.00005 0.00007 0.00006 -0.00007 -0.00005 -0.00008 -0.00006 0.00048 0.00053 0.00050 0.00049 0.00053 0.00051 0.00001 0.00000 -0.00002 -0.00002 0.00012 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00017 -0.00014 -0.00011 0.00007 0.00007 -0.00008 0.00001 0.00002 -0.00010 0.00004 0.00004 0.00004 -0.00006 -0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00005 0.00007 -0.00005 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00007 -0.00001 0.00005 0.00001 0.00004 0.00050 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0.00026 0.00007 0.00003 0.00001 -0.00004 0.00001 0.00006 -0.00007 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00000 -0.00007 -0.00010 -0.00008 0.00012 0.00005 0.00009 -0.00001 -0.00015 0.00002 0.00001 -0.00007 0.00022 0.00130 0.00113 0.00163 0.00174 0.00155 0.00057 0.00054 0.00052 0.00085 0.00083 0.00081 -0.00081 -0.00063 -0.00077 -0.00078 -0.00060 -0.00074 -0.00079 -0.00060 -0.00074 -0.00047 -0.00028 -0.00023 -0.00050 -0.00032 -0.00026 -0.00047 -0.00028 -0.00022 -0.00278 -0.00261 -0.00281 -0.00265 -0.00290 -0.00273 0.00011 0.00022 -0.00005 0.00006 -0.00013 -0.00013 0.00003 0.00003 0.00005 0.00005 -0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00122 0.00126 0.00125 0.00125 0.00129 0.00128 2.85494 2.77446 2.84015 1.96794 2.94389 2.91625 2.09076 2.87528 2.09519 2.09126 2.67772 2.68180 2.08466 2.09456 2.08682 2.67071 2.07344 2.66685 2.07429 2.67943 2.68236 2.87155 2.07351 2.07364 2.08726 2.08697 2.09312 2.09157 2.09097 2.08673 1.88063 1.87961 1.77938 1.89549 1.85265 1.98676 1.84230 1.97536 1.88963 1.91010 1.97184 1.89990 1.87105 1.91892 1.92784 1.87096 2.12392 2.10268 2.05653 1.91699 1.93115 1.93691 1.89386 1.90000 1.88393 2.11331 2.08302 2.08683 2.11349 2.08297 2.08664 2.05544 2.11462 2.11302 2.11381 2.08648 2.08289 2.11374 2.08731 2.08212 1.94660 1.94673 1.93879 1.88510 1.87114 1.87189 1.94488 1.94386 1.82663 1.90523 1.91992 1.92234 -2.11091 2.17924 1.03771 -1.09442 3.11206 3.08879 -1.00990 1.08527 -1.28016 0.90434 2.99951 -2.97030 1.17596 -0.84244 1.12140 -1.01552 -3.03393 -0.99932 -3.13624 1.12854 0.94815 -1.14230 3.04993 3.06570 0.97524 -1.11571 -1.10833 3.08439 0.99344 -1.83187 1.29810 0.29438 -2.85884 2.35570 -0.79751 3.12678 -0.02205 -0.00348 3.13087 -3.12576 0.02976 0.00466 -3.12301 -0.00367 3.13459 -3.13801 0.00025 0.00129 -3.13343 3.12893 -0.00579 0.00945 -3.12881 -3.11674 0.02819 -0.00828 3.12646 3.11792 -0.03053 -2.61960 -0.51009 1.57727 0.53791 2.64742 -1.54841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.007533 0.001986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.297733e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 2 13 3 20 4 6 14 5 15 16 7 8 17 18 19 10 21 11 22 10 11 12 23 24 25 26 27 28 29 30 1.511 1.4681 1.503 1.0414 1.5579 1.5431 1.1064 1.5215 1.1087 1.1066 1.417 1.4191 1.1032 1.1084 1.1043 1.4133 1.0972 1.4113 1.0977 1.4179 1.4194 1.5195 1.0973 1.0973 1.1045 1.1044 1.1076 1.1068 1.1065 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 4 4 6 3 3 3 5 5 15 4 4 7 3 3 3 17 17 18 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 9 9 9 25 25 26 1 1 1 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 3 20 20 4 6 14 6 14 14 5 15 16 15 16 16 7 8 8 17 18 19 18 19 19 10 21 21 11 22 22 11 12 12 9 23 23 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 107.7514 107.6725 101.9454 108.6038 106.1498 113.8339 105.555 113.1798 108.2652 109.442 112.9747 108.8531 107.1984 109.9579 110.4597 107.1947 121.6939 120.4697 117.8331 109.8432 110.6604 110.976 108.5082 108.8473 107.937 121.0822 119.348 119.5685 121.0934 119.3423 119.5595 117.7705 121.1579 121.0656 121.1116 119.5484 119.3397 121.1067 119.596 119.2962 111.5355 111.5455 111.089 108.0015 107.2054 107.2464 111.4341 111.384 104.6572 109.1613 110.0078 110.1294 -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|-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 13 13 2 2 2 1 1 1 20 20 20 2 2 2 6 6 6 14 14 14 2 2 2 4 4 4 14 14 14 3 3 15 15 16 16 4 4 8 8 4 4 7 7 5 5 21 21 5 5 22 22 11 11 12 12 10 10 12 12 10 10 10 11 11 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 3 20 28 29 30 4 6 14 4 6 14 5 15 16 5 15 16 5 15 16 17 18 19 17 18 19 17 18 19 7 8 7 8 7 8 10 21 10 21 11 22 11 22 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 25 26 27 25 26 -121.0209 124.7968 59.363 -62.8056 178.2192 176.9422 -57.8939 62.1515 -73.3967 51.7672 171.8126 -170.1391 67.4139 -48.2244 64.2961 -58.1508 -173.7892 -57.2116 -179.6585 64.7031 54.3522 -65.433 174.7611 175.6803 55.895 -63.9109 -63.4762 176.7386 56.9327 -104.7997 74.525 17.0277 -163.6476 135.1375 -45.5378 179.145 -1.276 -0.1967 179.3822 -179.0852 1.7127 0.265 -178.9371 -0.213 179.5957 -179.791 0.0177 0.0743 -179.5322 179.2748 -0.3318 0.5428 -179.2663 -178.576 1.6149 -0.4745 179.1332 178.6452 -1.7471 -150.1619 -29.2979 90.2994 30.7483 151.6124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:12,6,13,10,11,7,8,4,9,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3/rA:30ONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;;s7s9;s8s9;s9;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427994 0.000000 2.360043 1.503110 0.000000 3.681854 2.438541 1.547151 0.000000 4.818825 3.773805 2.515282 1.502505 0.000000 2.994096 2.532245 1.531487 2.551684 3.126545 0.000000 5.798414 4.760841 3.440636 2.523769 1.402773 3.473426 0.000000 5.292568 4.440740 3.255773 2.519968 1.403823 4.080675 2.421052 0.000000 7.313836 6.476411 5.085580 4.318011 2.815513 5.300017 2.428949 2.428721 0.000000 6.974055 6.033727 4.639887 3.807491 2.428941 4.598790 1.396209 2.794947 1.403456 0.000000 6.558266 5.783466 4.503541 3.804366 2.429169 5.072373 2.795216 1.395288 1.404253 2.422239 0.000000 8.714048 7.940838 6.529699 5.812609 4.310112 6.647698 3.798729 3.797939 1.494640 2.515306 2.515321 0.000000 1.454278 2.344586 3.295713 4.396597 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2.848795 4.259638 2.634929 5.034445 5.147185 7.007911 6.379925 6.468420 8.482897 3.034764 2.975934 2.787286 3.062657 2.874290 2.552268 3.683758 0.000000 5.852000 4.768981 3.578988 2.733164 2.162730 3.315307 1.088414 3.409802 3.412043 2.153323 3.883618 4.667273 6.858184 4.170763 2.435098 3.658296 4.362396 3.150468 2.841686 4.816665 0.000000 4.923241 4.180919 3.254941 2.724764 2.162856 4.376751 3.409275 1.088779 3.412982 3.883722 2.153817 4.667776 4.979678 2.729600 3.751300 2.557516 5.059580 5.099701 4.233775 5.022432 4.312138 0.000000 7.800035 6.861328 5.474659 4.675809 3.411645 5.204128 2.153349 3.882891 2.163076 1.087955 3.410532 2.725510 8.656604 5.661559 4.721435 5.444481 6.105690 5.312364 4.344350 7.099368 2.472917 4.971669 0.000000 7.129416 6.466737 5.268459 4.671767 3.412284 5.936506 3.883228 2.152929 2.163604 3.410315 1.088023 2.724822 7.259087 4.701254 5.517995 4.776254 6.620933 6.656041 5.358531 7.241084 4.971635 2.474328 4.313062 0.000000 9.195653 8.426863 7.083349 6.313070 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8.257652 7.414047 9.809432 1.093157 3.796136 5.172720 4.278887 4.776080 5.345272 5.804257 3.117656 7.266627 5.410125 9.190168 7.805578 10.098763 10.563518 10.066036 1.798762 0.000000 1.988589 3.230651 4.089780 5.344636 6.336486 4.797326 7.454902 6.458584 8.602182 8.506887 7.647350 9.915350 1.095004 3.771484 5.951656 5.241870 4.306167 5.430336 5.598369 3.789327 7.664072 5.833742 9.406178 7.984948 10.261316 10.739135 9.973900 1.809030 1.809281 0.000000 2.0041685 0.3209039 0.2997705 -9.90173 -9.89401 -9.89362 -9.89346 -9.89309 -9.88989 -9.88400 -9.87336 -0.97375 -0.78545 -0.77103 -0.71482 -0.67296 -0.67233 -0.63437 -0.59948 -0.57933 -0.54727 -0.53015 -0.51055 -0.45490 -0.43544 -0.42052 -0.42000 -0.39968 -0.38903 -0.38116 -0.37636 -0.37168 -0.37023 -0.35463 -0.34384 -0.34105 -0.32496 -0.31519 -0.30593 -0.29594 -0.29457 -0.28682 -0.28360 -0.22233 -0.21079 -0.19808 -0.17558 -0.03076 -0.02467 0.05342 0.07823 0.09175 0.09323 0.10394 0.10796 0.11395 0.11937 0.12845 0.14290 0.14513 0.14994 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AuxInfo=1/0/N:12,6,13,10,11,7,8,4,9,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3/rA:30ONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;;s7s9;s8s9;s9;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511011 0.000000 2.433295 1.502973 0.000000 3.788227 2.447139 1.557887 0.000000 4.986480 3.825633 2.567588 1.521533 0.000000 2.930613 2.552375 1.543142 2.588600 3.140707 0.000000 5.962114 4.833423 3.557354 2.566797 1.417008 3.598376 0.000000 5.517631 4.519520 3.276476 2.553209 1.419140 4.003064 2.428924 0.000000 7.558984 6.596426 5.195117 4.398866 2.877493 5.323399 2.465509 2.465023 0.000000 7.169934 6.127741 4.762095 3.867011 2.464366 4.693772 1.413290 2.809594 1.417910 0.000000 6.802641 5.881344 4.554167 3.856567 2.464602 5.008863 2.809927 1.411270 1.419438 2.429150 0.000000 8.983601 8.084959 6.659832 5.918060 4.396847 6.680126 3.861537 3.859984 1.519547 2.559111 2.559265 0.000000 1.468143 2.406514 3.449836 4.633945 5.823595 4.260095 6.977967 6.100165 8.352656 8.143140 7.402617 9.758756 0.000000 2.622092 2.091608 1.106375 2.175199 2.777557 2.177592 3.948577 2.977047 5.078412 4.947280 4.210682 6.473761 3.298250 0.000000 4.126639 2.733144 2.184624 1.108722 2.167012 2.812618 2.670202 3.448286 4.898500 4.075021 4.621159 6.394055 5.113701 3.087105 0.000000 3.955206 2.544155 2.161296 1.106645 2.171833 3.510592 3.367246 2.775032 4.898221 4.560840 4.141597 6.394624 4.477233 2.500679 1.783074 0.000000 2.535681 2.771163 2.180368 3.535045 4.151933 1.103176 4.663500 4.843185 6.213249 5.679419 5.825817 7.507304 3.875509 2.534466 3.797922 4.323021 0.000000 3.403380 2.870455 2.194708 2.819631 3.480551 1.108381 3.639130 4.608351 5.706910 4.826727 5.592122 7.065369 4.821809 3.102559 2.589456 3.790112 1.794937 0.000000 3.897675 3.501113 2.195654 2.885560 2.860596 1.104325 3.091343 3.587245 4.515698 3.944971 4.342766 5.775653 5.129332 2.509729 3.224892 3.889699 1.795451 1.789403 0.000000 2.004765 1.041409 2.083779 2.741455 4.183512 2.699591 4.963407 5.119624 6.998662 6.332435 6.453741 8.498170 3.057150 2.955961 2.591571 2.968901 2.962432 2.596778 3.737961 0.000000 5.984179 4.836539 3.726031 2.774952 2.176190 3.548663 1.097213 3.426446 3.453024 2.175240 3.907074 4.733303 7.126342 4.376065 2.431863 3.663218 4.626182 3.252578 3.207706 4.733077 0.000000 5.169610 4.261184 3.235820 2.751709 2.178412 4.256650 3.426440 1.097661 3.453177 3.907127 2.173699 4.732013 5.505023 2.674704 3.795599 2.628114 4.949483 4.988202 4.030071 5.022031 4.337789 0.000000 7.988746 6.960335 5.619867 4.740628 3.451816 5.350905 2.175056 3.906776 2.176942 1.097252 3.426802 2.763414 9.049804 5.902483 4.758990 5.489211 6.321056 5.322840 4.571089 7.050613 2.495843 5.004292 0.000000 7.394757 6.571273 5.304715 4.726312 3.452734 5.840533 3.907168 2.173809 2.177894 3.426310 1.097316 2.762293 7.833844 4.775941 5.580083 4.860309 6.556626 6.526332 5.176891 7.245752 5.004313 2.494727 4.337837 0.000000 9.471371 8.563189 7.188674 6.412418 4.916556 7.390454 4.614776 4.119530 2.182022 3.429127 2.729249 1.104534 10.109678 6.887163 6.983678 6.727646 8.199375 7.854798 6.535893 9.059039 5.560974 4.816834 3.752693 2.524866 0.000000 9.663234 8.686783 7.283287 6.417588 4.917115 7.229360 4.118609 4.617142 2.182039 2.724419 3.434209 1.104393 10.515717 7.233681 6.730440 6.927175 8.114324 7.465861 6.338550 8.993727 4.814805 5.564429 2.516760 3.758890 1.787076 0.000000 9.120753 8.376054 6.899523 6.382962 4.893498 6.734757 4.360223 4.351316 2.178788 3.095968 3.085242 1.107640 9.929213 6.650759 6.894787 6.957394 7.450244 7.179798 5.735738 8.812416 5.191869 5.180970 3.210607 3.191487 1.780628 1.780984 0.000000 2.137285 2.658096 3.385395 4.444401 5.473337 4.418925 6.742541 5.510020 7.846216 7.809826 6.772263 9.209066 1.106778 2.927536 5.126727 4.157861 4.169589 5.141669 5.126477 3.546164 7.054800 4.776975 8.786298 7.085551 9.459553 10.026693 9.397976 0.000000 2.136471 2.686420 4.007291 4.953293 6.283024 4.933340 7.437947 6.643403 8.951088 8.677130 8.004445 10.400126 1.106525 4.029981 5.292573 4.635276 4.666044 5.321660 5.879244 3.116351 7.509234 6.034693 9.573648 8.464205 10.732739 11.107952 10.661226 1.803692 0.000000 2.048237 3.340941 4.255404 5.578453 6.691582 4.797819 7.799094 6.923672 9.101239 8.918012 8.161237 10.459533 1.104257 4.031237 6.054372 5.515346 4.179844 5.387697 5.629299 3.895934 7.941883 6.331849 9.803355 8.547387 10.825434 11.249865 10.534196 1.811261 1.812397 0.000000 2.1757114 0.2958903 0.2829222 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5768 LenP2D= 19256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.71D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.269607687087 -558.367218768240 -0.097611081154 -558.523724918244 -0.156506150003 -558.522797664457 0.000927253787 -558.525516042590 -0.002718378133 -558.525662510952 -0.000146468362 -558.525673492245 -0.000010981293 -558.525685402454 -0.000011910209 -558.525685301370 0.000000101084 -558.525685660278 -0.000000358908 -558.525685699850 -0.000000039572 -558.525685704370 -0.000000004520 -558.525685704847 -0.000000000477 -558.525685704883 -0.000000000036 -558.525685704895 -0.000000000011 -558.525685705 15 5.562554352374e+02 -2.847059229040e+03 9.588981394783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67160767e-01 6.98916586e-02 3.37103058e-02 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 8 7 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 0.022493017 0.002100855 0.029089592 -0.020681353 0.000741087 -0.017622259 0.001718009 0.000198653 -0.008365813 0.003799414 0.005276299 -0.007446752 0.006367246 -0.004669125 -0.007529369 -0.001794821 0.001872172 0.009923181 0.000514032 -0.004216549 0.000026095 0.003624797 0.003651291 0.001026471 -0.007006604 0.001163839 -0.000130982 -0.002618625 -0.003376219 0.000626196 -0.000533614 0.003787285 0.001301934 -0.010983423 0.001921997 0.002741013 0.004137283 -0.007355753 0.007577957 0.004218429 -0.006263683 -0.008198596 0.000278124 -0.002220875 0.002775595 0.001237276 -0.000516940 0.005661082 0.003730283 0.001134903 0.003220585 0.001903703 -0.005716276 -0.007329736 -0.004954355 0.000149284 0.001720977 -0.003512636 -0.008537196 -0.006606623 0.002621598 -0.004775905 -0.001955115 0.004248021 0.003899520 -0.001355222 -0.004805681 -0.003822720 0.000203093 -0.002971187 0.005254051 0.000846269 -0.000491708 0.004539561 -0.000640287 -0.002054520 -0.003875677 -0.001290711 -0.002022125 0.000052927 0.005036101 -0.005110520 0.008532706 -0.000121371 0.004172519 0.003218230 -0.006309331 0.004477419 0.007852259 0.003126026 0.029089592 0.006495903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.535238732410 -558.535270463813 -0.000031731403 -558.535270477014 -0.000000013201 -558.535270605300 -0.000000128287 -558.535270645905 -0.000000040604 -558.535270647455 -0.000000001550 -558.535270647460 -0.000000000005 -558.535270647477 -0.000000000016 -558.535270647469 0.000000000007 -558.535270647 9 5.556107996747e+02 -2.821584352516e+03 9.465595806408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.776415 -14.022674 -9.927127 -9.926741 -9.911323 -9.909306 -9.899529 -9.899449 -9.899136 -9.899008 -9.897677 -9.890238 -9.874128 -0.942595 -0.783109 -0.770425 -0.710534 -0.668510 -0.666228 -0.631156 -0.599228 -0.581584 -0.545171 -0.527596 -0.508195 -0.449230 -0.428569 -0.418416 -0.413178 -0.398427 -0.384071 -0.381632 -0.371672 -0.368921 -0.366412 -0.349832 -0.344232 -0.342883 -0.325919 -0.315723 -0.304714 -0.297071 -0.293062 -0.287586 -0.281356 -0.220963 -0.209509 -0.200955 -0.186950 -0.034607 -0.030044 0.017960 0.072143 0.088989 0.090098 0.102685 0.106661 0.108715 0.117220 0.125338 0.137729 0.138803 0.150398 0.154304 0.158398 0.164357 0.167668 0.173643 0.177176 0.182291 0.190986 0.193572 0.201746 0.204966 0.215250 0.219386 0.225776 0.250956 0.253942 0.259646 0.262393 0.268536 0.274735 0.289533 0.299486 0.318198 0.327520 0.330512 0.338592 0.346090 0.351508 0.361168 0.372638 0.387043 0.396121 0.401732 0.408827 0.416050 0.419137 0.425485 0.442403 0.452924 0.463589 0.479106 0.507099 0.517111 0.525042 0.550703 0.560395 0.588829 0.613892 0.634494 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13260 0.85914 0.96481 0.92744 1.13068 1.13363 1.07179 0.34242 0.35280 0.36366 1.15989 0.83031 0.88394 0.84617 0.85383 1.11406 0.89968 0.12048 0.28213 0.24161 1.17444 0.81408 0.74025 0.53593 0.76945 0.92274 0.87211 0.00446 0.21452 0.05943 1.17426 0.81413 0.72086 0.69744 0.86329 0.93488 0.87893 0.10373 0.25269 0.14367 1.17441 0.81400 0.75494 0.40029 0.89336 0.91003 0.77379 -0.13722 -0.25516 0.16830 1.17424 0.81434 0.72457 0.68841 0.93343 0.87468 0.90503 0.23447 0.15829 0.19509 1.17440 0.81403 0.75211 0.54924 0.91209 0.92217 0.77582 0.08348 0.18118 0.25407 1.17439 0.81403 0.75095 0.55072 0.91756 0.92034 0.77498 0.12135 0.13140 0.23667 1.17443 0.81407 0.75758 0.39383 0.89137 0.91014 0.76766 -0.11801 -0.20752 0.18393 1.17440 0.81405 0.75118 0.54815 0.91633 0.91690 0.77646 0.14171 0.11608 0.23634 1.17440 0.81405 0.75097 0.55183 0.91046 0.92367 0.77600 0.07983 0.16228 0.24673 1.17420 0.81433 0.72369 0.72862 0.87569 0.93185 0.92187 0.15628 0.25057 0.22982 1.17441 0.81434 0.75462 0.64937 0.87847 0.77862 0.96084 0.16349 0.09967 0.20152 0.51779 0.24386 0.51344 0.28705 0.50962 0.25766 0.50775 0.23948 0.50971 0.30024 0.50905 0.25795 0.50594 0.23562 0.51668 0.25385 0.51632 0.25301 0.51651 0.25668 0.51652 0.25710 0.51011 0.26605 0.51022 0.26585 0.50711 0.25842 0.51345 0.27548 0.51341 0.27109 0.51215 0.27064 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 O N 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 -0.278967 -0.232100 -0.107418 -0.583890 0.503247 -0.702557 -0.418585 -0.392373 0.432529 -0.391600 -0.390217 -0.806913 -0.475357 0.238351 0.199511 0.232721 0.252770 0.190047 0.233006 0.258442 0.229466 0.230664 0.226810 0.226376 0.223843 0.223937 0.234474 0.211067 0.215504 0.217211 0.00000 -2.70364600e-01 8.63779325e-02 -3.45050639e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6872 0.2196 -0.0877 0.7267 -72.9064 -72.7167 -83.4243 2.6455 -3.3319 4.0349 3.4427 3.6324 -7.0751 2.6455 -3.3319 4.0349 -32.7024 24.3343 3.5757 -5.0178 26.7976 4.2929 -1.7944 7.4159 -4.3767 8.2374 -4057.3019 -515.1480 -342.8306 134.1855 -162.0388 3.8573 5.8398 -156.7113 -9.8990 -758.6848 -805.3442 -151.2046 52.9286 -49.8573 7.5499 0 -558.5352706 3.201E-9 1.283E-5 2.5595798,2.7006197,-5.2601995,1.9669016,-2.4771597,2.9998769 C01 [X(C11H17N1O1)] -0.2703646 0.0863779 -0.0345051 @ -0.000001774 -0.000013249 -0.000023214 0.000010002 0.000006281 0.000030186 0.000006889 -0.000005514 -0.000012513 0.000013005 0.000006595 -0.000009049 0.000003584 -0.000005565 -0.000002738 -0.000026425 -0.000015612 0.000063743 -0.000006265 0.000012624 -0.000008597 -0.000016498 -0.000007303 0.000007425 0.000004901 -0.000006446 -0.000004546 0.000008147 0.000008745 -0.000005053 0.000016213 -0.000011810 0.000002089 -0.000032972 0.000000364 0.000003030 0.000038610 0.000005123 -0.000016287 -0.000006893 0.000008192 -0.000000739 -0.000003480 -0.000007465 0.000006562 -0.000008829 -0.000001072 -0.000002192 0.000007415 0.000007709 -0.000022694 0.000002763 0.000005416 -0.000006999 0.000009444 0.000005508 -0.000016064 -0.000005090 0.000000665 0.000007486 -0.000000825 -0.000001048 0.000002982 -0.000004442 0.000001323 -0.000000451 0.000003332 -0.000002175 -0.000001159 0.000000859 -0.000000354 -0.000003161 0.000007138 -0.000005927 -0.000007002 0.000012889 -0.000005082 0.000002648 0.000009513 0.000004774 -0.000006085 -0.000005713 0.000013137 0.000011270 -0.000027046 -0.000003263 0.000007492 -0.000008455 0.000005428 0.000003634 162.12379999999996 AuxInfo=1/0/N:12,6,13,10,11,7,8,4,9,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3/rA:30ONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;;s7s9;s8s9;s9;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000199108 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,6,13,10,11,7,8,4,9,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3/rA:30ONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;;s7s9;s8s9;s9;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3219.inp" -scrdir="/scratch/" chk=000199108-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199108 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000121 0.000034 0.052173 0.020245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.594841e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.8787082470 164 380 164 49 49 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 30 30 30 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 0 162.12379999999996 AuxInfo=1/0/N:12,6,13,10,11,7,8,4,9,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3/rA:30ONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;;s7s9;s8s9;s9;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511012 0.000000 2.433295 1.502972 0.000000 3.788227 2.447139 1.557887 0.000000 4.986480 3.825633 2.567588 1.521533 0.000000 2.930612 2.552374 1.543142 2.588600 3.140707 0.000000 5.962114 4.833422 3.557353 2.566797 1.417008 3.598376 0.000000 5.517631 4.519520 3.276475 2.553208 1.419139 4.003063 2.428924 0.000000 7.558984 6.596426 5.195117 4.398866 2.877493 5.323399 2.465510 2.465023 0.000000 7.169933 6.127740 4.762095 3.867011 2.464366 4.693772 1.413290 2.809594 1.417910 0.000000 6.802641 5.881344 4.554167 3.856568 2.464602 5.008863 2.809928 1.411271 1.419438 2.429150 0.000000 8.983601 8.084959 6.659832 5.918060 4.396847 6.680126 3.861537 3.859984 1.519548 2.559111 2.559265 0.000000 1.468143 2.406515 3.449836 4.633945 5.823596 4.260095 6.977967 6.100165 8.352656 8.143140 7.402618 9.758756 0.000000 2.622091 2.091608 1.106375 2.175199 2.777557 2.177593 3.948577 2.977048 5.078412 4.947280 4.210682 6.473761 3.298250 0.000000 4.126638 2.733143 2.184624 1.108722 2.167013 2.812618 2.670202 3.448286 4.898500 4.075021 4.621160 6.394055 5.113701 3.087105 0.000000 3.955207 2.544155 2.161296 1.106645 2.171833 3.510593 3.367246 2.775031 4.898221 4.560839 4.141597 6.394624 4.477234 2.500679 1.783075 0.000000 2.535680 2.771163 2.180368 3.535045 4.151934 1.103176 4.663500 4.843186 6.213249 5.679420 5.825817 7.507305 3.875509 2.534467 3.797921 4.323021 0.000000 3.403380 2.870455 2.194709 2.819632 3.480552 1.108382 3.639130 4.608351 5.706910 4.826727 5.592123 7.065369 4.821809 3.102560 2.589456 3.790113 1.794937 0.000000 3.897675 3.501113 2.195655 2.885560 2.860596 1.104325 3.091343 3.587245 4.515698 3.944971 4.342766 5.775653 5.129333 2.509730 3.224892 3.889700 1.795451 1.789403 0.000000 2.004765 1.041409 2.083779 2.741455 4.183512 2.699591 4.963407 5.119624 6.998661 6.332435 6.453742 8.498171 3.057150 2.955961 2.591570 2.968901 2.962432 2.596778 3.737961 0.000000 5.984178 4.836538 3.726030 2.774952 2.176190 3.548663 1.097212 3.426445 3.453023 2.175240 3.907073 4.733303 7.126342 4.376065 2.431863 3.663217 4.626182 3.252578 3.207705 4.733077 0.000000 5.169609 4.261183 3.235819 2.751709 2.178412 4.256649 3.426441 1.097662 3.453176 3.907127 2.173700 4.732013 5.505023 2.674704 3.795599 2.628114 4.949483 4.988202 4.030071 5.022031 4.337789 0.000000 7.988746 6.960334 5.619867 4.740629 3.451816 5.350905 2.175056 3.906776 2.176942 1.097252 3.426802 2.763414 9.049804 5.902484 4.758990 5.489211 6.321056 5.322840 4.571089 7.050613 2.495843 5.004292 0.000000 7.394757 6.571273 5.304715 4.726312 3.452735 5.840533 3.907169 2.173809 2.177894 3.426311 1.097316 2.762293 7.833845 4.775941 5.580083 4.860309 6.556626 6.526332 5.176892 7.245752 5.004313 2.494727 4.337838 0.000000 9.471370 8.563188 7.188674 6.412418 4.916556 7.390453 4.614776 4.119529 2.182022 3.429127 2.729248 1.104534 10.109678 6.887162 6.983678 6.727646 8.199376 7.854798 6.535893 9.059039 5.560974 4.816834 3.752693 2.524866 0.000000 9.663233 8.686782 7.283287 6.417589 4.917115 7.229360 4.118609 4.617142 2.182039 2.724419 3.434209 1.104393 10.515717 7.233681 6.730440 6.927174 8.114324 7.465861 6.338550 8.993727 4.814804 5.564429 2.516760 3.758890 1.787076 0.000000 9.120752 8.376053 6.899523 6.382962 4.893498 6.734757 4.360223 4.351316 2.178788 3.095968 3.085241 1.107640 9.929213 6.650759 6.894787 6.957393 7.450245 7.179798 5.735738 8.812416 5.191869 5.180969 3.210608 3.191486 1.780628 1.780984 0.000000 2.137285 2.658096 3.385394 4.444401 5.473337 4.418925 6.742541 5.510020 7.846215 7.809826 6.772263 9.209066 1.106778 2.927535 5.126727 4.157861 4.169589 5.141669 5.126477 3.546164 7.054799 4.776974 8.786298 7.085551 9.459553 10.026693 9.397975 0.000000 2.136472 2.686420 4.007292 4.953293 6.283024 4.933340 7.437946 6.643403 8.951087 8.677130 8.004445 10.400126 1.106525 4.029981 5.292573 4.635276 4.666044 5.321660 5.879244 3.116351 7.509234 6.034693 9.573648 8.464205 10.732739 11.107952 10.661225 1.803692 0.000000 2.048238 3.340941 4.255404 5.578453 6.691582 4.797819 7.799094 6.923672 9.101239 8.918012 8.161237 10.459533 1.104257 4.031236 6.054372 5.515347 4.179845 5.387698 5.629299 3.895934 7.941883 6.331849 9.803355 8.547388 10.825434 11.249865 10.534195 1.811261 1.812398 0.000000 C11H17NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,6,13,10,11,7,8,4,9,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3/rA:30ONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;;s7s9;s8s9;s9;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1757115 0.2958903 0.2829222 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5768 LenP2D= 19256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.71D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.296236939866 -558.386616270681 -0.090379330816 -558.532280619643 -0.145664348961 -558.529946692299 0.002333927343 -558.535003678971 -0.005056986671 -558.535253773466 -0.000250094495 -558.535262378457 -0.000008604991 -558.535230360712 0.000032017745 -558.535229971626 0.000000389085 -558.535230625298 -0.000000653672 -558.535230670711 -0.000000045413 -558.535230675447 -0.000000004736 -558.535230675720 -0.000000000273 -558.535230675781 -0.000000000061 -558.535230675780 0.000000000001 -558.535230676 15 5.556109917520e+02 -2.821584778400e+03 9.465598477256e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791996. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 2.43D+02 7.60D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 6.50D+01 1.83D+00. 90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 2.09D-01 5.43D-02. 90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 3.20D-05 6.78D-04. 45 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 3.35D-09 8.49D-06. 3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 2.13D-13 5.91D-08. 1 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 1.59D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 409 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.892 2.979 123.710 -12.122 4.081 88.842 271.381 6.400 242.001 -27.916 12.596 146.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1263.900S Thu Nov 2 21:07:35 2017 -18.77641 -14.02267 -9.92713 -9.92674 -9.91131 -9.90931 -9.89952 -9.89944 -9.89913 -9.89900 -9.89768 -9.89024 -9.87412 -0.94259 -0.78311 -0.77042 -0.71053 -0.66851 -0.66622 -0.63115 -0.59923 -0.58158 -0.54517 -0.52759 -0.50819 -0.44923 -0.42857 -0.41841 -0.41318 -0.39842 -0.38407 -0.38163 -0.37167 -0.36892 -0.36641 -0.34983 -0.34423 -0.34288 -0.32592 -0.31572 -0.30471 -0.29707 -0.29306 -0.28758 -0.28135 -0.22096 -0.20950 -0.20095 -0.18695 -0.03460 -0.03004 0.01796 0.07214 0.08900 0.09010 0.10269 0.10667 0.10872 0.11722 0.12534 0.13773 0.13880 0.15040 0.15431 0.15840 0.16436 0.16767 0.17365 0.17719 0.18229 0.19098 0.19357 0.20174 0.20497 0.21526 0.21939 0.22577 0.25097 0.25394 0.25964 0.26239 0.26853 0.27475 0.28955 0.29949 0.31822 0.32756 0.33052 0.33860 0.34611 0.35152 0.36118 0.37265 0.38705 0.39612 0.40173 0.40885 0.41609 0.41912 0.42547 0.44241 0.45293 0.46359 0.47913 0.50711 0.51712 0.52503 0.55070 0.56041 0.58885 0.61390 0.63451 0.64331 0.66459 0.67900 0.71920 0.74421 0.76412 0.76747 0.77852 0.83680 0.86608 0.88365 0.89355 0.91960 0.93181 0.95104 0.97537 0.98581 0.98721 1.02986 1.04413 1.04925 1.06307 1.07047 1.07662 1.08628 1.10018 1.11612 1.13441 1.15820 1.17970 1.19329 1.21160 1.27111 1.29496 1.37395 1.37936 1.47705 1.50600 1.69041 22.33151 22.51252 22.52219 22.56171 22.58115 22.61895 22.65227 22.66653 22.68091 22.71290 22.79251 31.47419 41.50333 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 O N 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 -0.278967 -0.232146 -0.107442 -0.583800 0.503241 -0.702438 -0.418549 -0.392527 0.432544 -0.391656 -0.390107 -0.806962 -0.475325 0.238376 0.199474 0.232741 0.252753 0.190014 0.232985 0.258437 0.229437 0.230701 0.226821 0.226348 0.223849 0.223947 0.234486 0.211053 0.215499 0.217214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.278967 0.026291 0.130934 -0.151585 0.503241 -0.026686 -0.189112 -0.161826 0.432544 -0.164835 -0.163758 -0.124680 0.168441 0.00000 -2.72460177e-01 8.39123593e-02 -2.34018613e-02 1.80891910e+02 2.97921207e+00 1.23709767e+02 -1.21221805e+01 4.08069033e+00 8.88424750e+01 -19.8384 -9.1562 -6.7576 -0.0012 -0.0010 -0.0008 1.3431 25.7331 31.7748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.5029 25.0983 31.6038 53.5482 64.0950 89.8439 147.4008 179.0423 223.7157 231.6300 262.5949 299.8572 312.9474 368.5261 385.6199 407.4017 442.9455 471.9627 498.6048 555.2266 639.2124 718.1387 731.9983 772.7161 807.0725 838.7583 847.1035 850.6610 891.8308 909.4373 933.7595 952.6679 972.4533 983.7448 1003.7482 1013.9922 1046.8851 1063.1832 1105.2690 1112.8571 1128.9975 1141.7477 1162.4199 1191.8846 1210.4135 1216.6402 1223.4744 1276.2374 1308.6112 1325.2256 1330.9418 1374.9505 1382.0567 1397.0677 1402.3100 1407.6741 1416.2565 1440.4312 1467.6973 1471.5259 1472.8038 1473.3074 1477.2413 1482.6372 1509.5197 1584.2629 1625.7962 2958.4124 2972.2780 2973.4379 2978.5779 3015.6916 3042.5550 3051.3393 3054.3869 3071.0881 3082.8746 3091.5236 3099.2607 3107.6238 3110.2728 3130.2656 3137.2593 3296.9546 1.0178 3.0677 3.4966 3.4079 3.1219 3.0374 2.4705 1.5380 1.2973 2.2311 2.8698 2.6075 3.9275 2.9320 2.2692 2.8289 2.5888 2.8514 3.2371 2.8964 6.7129 3.5426 3.9274 3.3789 2.1612 3.4482 2.1825 1.2855 1.6431 2.2568 1.6999 1.3507 1.3808 1.4124 2.5421 2.9184 1.5565 1.5675 1.8015 1.5715 1.3703 1.5178 1.8012 1.1028 1.4634 3.3282 2.3165 1.2766 1.3322 1.3489 1.4022 4.4684 1.2262 1.2250 1.2148 2.4426 1.1304 1.0576 1.0551 1.0849 1.0549 1.0862 1.0524 1.0666 2.7327 5.9974 6.4609 1.0290 1.0394 1.0386 1.0601 1.0840 1.1003 1.1047 1.0950 1.0961 1.0997 1.1017 1.0997 1.0868 1.0871 1.0962 1.0973 1.0746 0.0002 0.0011 0.0021 0.0058 0.0076 0.0144 0.0316 0.0290 0.0383 0.0705 0.1166 0.1381 0.2266 0.2346 0.1988 0.2766 0.2993 0.3742 0.4741 0.5261 1.6160 1.0764 1.2399 1.1887 0.8294 1.4293 0.9227 0.5481 0.7700 1.0998 0.8733 0.7223 0.7694 0.8053 1.5090 1.7679 1.0051 1.0440 1.2966 1.1467 1.0291 1.1658 1.4340 0.9230 1.2632 2.9026 2.0430 1.2250 1.3441 1.3958 1.4635 4.9771 1.3800 1.4088 1.4075 2.8517 1.3359 1.2928 1.3391 1.3841 1.3482 1.3891 1.3532 1.3815 3.6688 8.8689 10.0619 5.3061 5.4104 5.4102 5.5415 5.8084 6.0013 6.0602 6.0190 6.0910 6.1581 6.2038 6.2238 6.1841 6.1958 6.3286 6.3634 6.8819 0.5401 0.3062 0.2945 1.6081 4.4587 0.1006 0.4141 1.9275 1.0408 0.2653 4.5047 0.6728 0.9006 5.5006 7.5871 0.0292 0.7156 14.1134 22.1758 12.7033 0.0421 2.2579 10.1861 17.5270 22.0818 6.9352 24.0492 0.5198 19.2372 27.2641 42.9285 2.3411 0.0384 1.2361 19.8545 3.4292 16.0878 7.6946 5.5438 5.0604 14.8939 2.5789 22.7438 0.2175 4.3904 0.2105 0.4385 9.2852 2.4411 3.4236 6.3758 1.2518 27.3527 9.2711 8.7775 1.2395 4.3141 6.8049 4.8038 7.4821 12.3358 6.7621 16.0358 20.6333 38.9304 0.2396 0.4516 77.5801 18.3310 41.5617 26.6570 7.1301 20.8220 62.0434 25.0254 43.0039 19.1309 31.4842 21.5885 7.5586 23.1590 49.5309 1.5376 5.5416 8 7 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 0.00 0.00 0.00 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