Gaussian 09 GINC-KIMIK2074 CBGUSER 000271991 EM64L-G09RevD.01 15-Mar-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 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,11,10,14,12,13,8,9,6,5,7,4,3,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOO1CC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s6;s10;s8;s9;s12s13;s11;s2;s6;s8;s9;s10;s11;s11;s1;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26455.inp" -scrdir="/scratch/" chk=000271991.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271991 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 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 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 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 4 23 7 16 7 5 6 7 8 9 10 17 12 18 13 19 11 20 15 21 22 14 24 14 25 26 27 28 29 30 31 32 1.4303 0.9892 1.3737 1.4536 1.2046 1.5221 1.506 1.554 1.4007 1.4018 1.3359 1.0912 1.3976 1.092 1.3971 1.0927 1.4984 1.0958 1.527 1.1129 1.1102 1.3984 1.0887 1.3991 1.089 1.0887 1.096 1.0964 1.097 1.0956 1.0943 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 1 5 5 6 4 4 8 4 4 10 2 2 3 5 5 12 5 5 13 6 6 11 10 10 10 15 15 21 8 8 14 9 9 14 12 12 13 11 11 11 27 27 28 2 2 2 30 30 31 1 2 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 16 5 6 7 6 7 7 8 9 9 10 17 17 3 4 4 12 18 18 13 19 19 11 20 20 15 21 22 21 22 22 14 24 24 14 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 110.8494 117.2982 111.0527 107.2715 108.5191 111.4695 109.4055 109.0433 119.306 120.629 120.0356 123.032 113.6858 123.28 122.7121 108.0856 129.1783 119.9182 119.6411 120.4375 119.8136 120.3079 119.8784 123.1175 121.0798 115.7955 112.0248 108.5595 111.1673 109.9053 109.6542 105.3038 120.0983 119.8417 120.0596 120.1858 119.7886 120.0255 119.942 120.0486 120.0091 111.1584 111.7927 111.3704 107.4576 107.4487 107.3896 110.4148 108.1538 102.8721 110.9288 112.0685 112.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 16 16 7 7 7 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 9 9 4 4 8 8 4 4 17 17 5 5 18 18 5 5 19 19 6 6 6 20 20 20 10 10 10 21 21 21 22 22 22 8 8 24 24 9 9 25 25 1 1 1 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 7 7 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 5 6 7 3 4 30 31 32 8 9 8 9 8 9 10 17 10 17 10 17 2 3 2 3 2 3 12 18 12 18 13 19 13 19 11 20 11 20 14 24 14 24 14 25 14 25 15 21 22 15 21 22 27 28 29 27 28 29 27 28 29 13 26 13 26 12 26 12 26 -68.5624 169.4064 51.7287 -2.7734 178.8592 42.057 -79.4868 161.8112 -18.6847 163.2896 100.8693 -77.1565 -138.4488 43.5254 9.6034 -170.9282 -112.1674 67.301 126.9388 -53.5928 -23.8187 157.9534 97.4906 -80.7373 -140.3613 41.4107 -178.9591 0.3918 -0.9215 178.4294 178.8801 -1.0132 0.8688 -179.0246 -179.4052 -0.4201 1.1772 -179.8378 0.3707 -179.8768 -178.975 0.7776 -0.2662 179.8397 179.6277 -0.2664 -146.0197 92.4305 -22.9464 34.9457 -86.604 158.0191 178.8401 -61.0809 59.0572 -60.3865 59.6925 179.8306 54.916 174.995 -64.8669 0.2314 -179.9815 -179.5206 0.2665 -0.2837 179.9292 179.6102 -0.1769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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= 8256 NPrTT= 42000 LenC2= 7552 LenP2D= 24781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00168 0.00378 0.00491 0.00590 0.00668 0.01022 0.01488 0.01644 0.01661 0.02027 0.02078 0.02104 0.02106 0.02109 0.02111 0.02116 0.02117 0.02203 0.02950 0.04152 0.04222 0.05452 0.05551 0.05588 0.07383 0.07992 0.08554 0.09353 0.10228 0.10608 0.12743 0.14950 0.15426 0.15966 0.15999 0.16000 0.16000 0.16001 0.16006 0.16010 0.16013 0.16039 0.16059 0.16125 0.16378 0.17725 0.19012 0.21712 0.21928 0.22007 0.22034 0.22255 0.23420 0.24413 0.25361 0.26644 0.29265 0.29753 0.31016 0.32256 0.32474 0.32608 0.33197 0.33512 0.34041 0.34107 0.34143 0.34184 0.34265 0.34301 0.34620 0.34660 0.34843 0.34936 0.34960 0.35088 0.35958 0.39743 0.40859 0.41870 0.42170 0.45680 0.45907 0.45990 0.49030 0.49782 0.51160 0.58983 0.88721 RFO step: Lambda=-3.19514767D-08. 1 2 0.00103406 0.00000096 0.00000089 0.00000002 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 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 2.75840 1.87681 2.64325 2.80478 2.35793 2.94439 2.89081 2.93290 2.67389 2.67938 2.55878 2.07334 2.67004 2.06703 2.66996 2.07098 2.86073 2.07606 2.93136 2.09753 2.09150 2.67180 2.07133 2.67221 2.07099 2.07091 2.08927 2.08984 2.08749 2.08318 2.08294 2.07591 1.88161 2.02793 1.93464 1.90155 1.93052 1.91315 1.88646 1.89713 2.07694 2.11874 2.08641 2.15999 2.00072 2.12227 2.14877 1.92695 2.20720 2.09756 2.07014 2.11546 2.09602 2.09618 2.09092 2.17364 2.06094 2.04842 1.95789 1.90560 1.92179 1.89541 1.91704 1.86347 2.10002 2.08851 2.09465 2.10031 2.08748 2.09539 2.08604 2.09878 2.09837 1.93700 1.93648 1.93310 1.88435 1.89028 1.88065 1.91661 1.91645 1.83163 1.91137 1.94308 1.94334 -1.63710 2.53946 0.45513 0.00599 -3.11178 1.05991 -1.04272 -3.13312 -0.23081 2.96137 1.86892 -1.22208 -2.34918 0.84300 0.00802 3.12838 -2.11175 1.00862 2.11300 -1.04983 -0.31592 2.85048 1.80500 -1.31179 -2.40291 0.76349 -3.09867 0.03509 -0.00671 3.12704 3.09869 -0.05517 0.00796 3.13728 3.10407 -0.01607 -0.01487 -3.13501 0.00198 3.14079 -3.13157 0.00725 -0.00449 3.13661 -3.13385 0.00725 -2.09651 2.08476 0.04418 1.02377 -1.07815 -3.11873 -3.10781 -1.01275 1.07509 -1.00000 1.09506 -3.10029 1.03200 3.12706 -1.06829 0.00153 -3.14123 -3.13727 0.00315 -0.00028 -3.14070 -3.14138 0.00139 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 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0.00033 0.00046 -0.00062 -0.00058 -0.00056 -0.00052 -0.00057 -0.00054 -0.00018 -0.00019 -0.00023 -0.00025 -0.00021 -0.00022 0.00004 0.00003 -0.00008 -0.00010 -0.00006 -0.00005 0.00006 0.00007 -0.00001 0.00014 -0.00005 0.00010 0.00004 0.00005 0.00006 0.00007 0.00000 0.00002 -0.00002 0.00001 0.00055 0.00049 0.00055 0.00041 0.00034 0.00040 0.00031 0.00033 0.00031 0.00035 0.00038 0.00036 0.00030 0.00032 0.00030 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00006 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00008 -0.00006 0.00010 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00006 0.00007 0.00001 -0.00005 -0.00008 0.00014 -0.00010 0.00008 0.00000 0.00001 0.00000 0.00006 0.00002 -0.00008 0.00011 -0.00006 -0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 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0.00002 0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00013 0.00000 0.00001 -0.00010 -0.00011 0.00010 -0.00017 0.00028 0.00001 -0.00006 0.00005 0.00014 0.00011 -0.00025 0.00018 -0.00006 -0.00012 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00009 -0.00008 0.00001 -0.00001 0.00001 0.00006 -0.00001 -0.00006 -0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00004 0.00006 0.00000 -0.00003 -0.00002 -0.00006 -0.00014 0.00007 0.00005 0.00007 -0.00010 0.00005 0.00265 0.00259 0.00238 0.00001 0.00012 0.00359 0.00355 0.00343 -0.00017 -0.00025 -0.00023 -0.00031 0.00006 -0.00002 -0.00060 -0.00052 -0.00061 -0.00053 -0.00063 -0.00055 -0.00121 -0.00111 -0.00137 -0.00126 -0.00119 -0.00109 -0.00007 -0.00022 0.00001 -0.00014 0.00005 0.00005 -0.00004 -0.00003 -0.00002 0.00015 -0.00010 0.00006 0.00001 -0.00002 0.00016 0.00014 0.00004 0.00005 0.00003 0.00004 0.00051 0.00043 0.00050 0.00034 0.00027 0.00034 0.00026 0.00029 0.00025 0.00030 0.00033 0.00029 0.00025 0.00028 0.00024 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 2.75855 1.87682 2.64318 2.80487 2.35787 2.94447 2.89061 2.93306 2.67388 2.67940 2.55880 2.07335 2.67006 2.06705 2.66999 2.07098 2.86078 2.07606 2.93130 2.09753 2.09152 2.67183 2.07133 2.67223 2.07100 2.07092 2.08929 2.08986 2.08751 2.08319 2.08293 2.07593 1.88148 2.02794 1.93465 1.90144 1.93041 1.91325 1.88629 1.89741 2.07695 2.11869 2.08646 2.16013 2.00083 2.12202 2.14895 1.92688 2.20708 2.09753 2.07015 2.11547 2.09599 2.09621 2.09092 2.17362 2.06103 2.04834 1.95790 1.90559 1.92180 1.89547 1.91703 1.86341 2.10001 2.08856 2.09461 2.10029 2.08750 2.09540 2.08607 2.09873 2.09839 1.93704 1.93654 1.93310 1.88432 1.89026 1.88059 1.91647 1.91652 1.83168 1.91144 1.94298 1.94339 -1.63445 2.54205 0.45751 0.00600 -3.11166 1.06350 -1.03917 -3.12969 -0.23099 2.96111 1.86869 -1.22239 -2.34912 0.84298 0.00742 3.12786 -2.11236 1.00808 2.11237 -1.05037 -0.31713 2.84937 1.80363 -1.31305 -2.40410 0.76240 -3.09874 0.03487 -0.00670 3.12690 3.09874 -0.05511 0.00792 3.13726 3.10405 -0.01592 -0.01497 -3.13495 0.00199 3.14078 -3.13140 0.00738 -0.00445 3.13666 -3.13382 0.00729 -2.09600 2.08519 0.04468 1.02411 -1.07788 -3.11839 -3.10756 -1.01246 1.07534 -0.99971 1.09539 -3.10000 1.03225 3.12734 -1.06804 0.00153 -3.14123 -3.13725 0.00318 -0.00030 -3.14073 -3.14140 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.004999 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.197382e-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 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 4 23 7 16 7 5 6 7 8 9 10 17 12 18 13 19 11 20 15 21 22 14 24 14 25 26 27 28 29 30 31 32 1.4597 0.9932 1.3987 1.4842 1.2478 1.5581 1.5297 1.552 1.415 1.4179 1.354 1.0972 1.4129 1.0938 1.4129 1.0959 1.5138 1.0986 1.5512 1.11 1.1068 1.4139 1.0961 1.4141 1.0959 1.0959 1.1056 1.1059 1.1047 1.1024 1.1022 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 1 1 1 5 5 6 4 4 8 4 4 10 2 2 3 5 5 12 5 5 13 6 6 11 10 10 10 15 15 21 8 8 14 9 9 14 12 12 13 11 11 11 27 27 28 2 2 2 30 30 31 1 2 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 16 5 6 7 6 7 7 8 9 9 10 17 17 3 4 4 12 18 18 13 19 19 11 20 20 15 21 22 21 22 22 14 24 24 14 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 107.8081 116.1921 110.8467 108.9505 110.6108 109.6152 108.086 108.6977 118.9997 121.3951 119.5422 123.7582 114.633 121.5973 123.1152 110.4059 126.463 120.1811 118.6103 121.2071 120.093 120.1024 119.8009 124.5404 118.0832 117.3656 112.1789 109.1829 110.1102 108.5988 109.8382 106.7691 120.3224 119.6626 120.0148 120.3388 119.6041 120.0571 119.5211 120.2513 120.2276 110.9817 110.9519 110.7585 107.9655 108.3051 107.7533 109.8136 109.8045 104.9447 109.5135 111.33 111.3454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 16 16 7 7 7 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 9 9 4 4 8 8 4 4 17 17 5 5 18 18 5 5 19 19 6 6 6 20 20 20 10 10 10 21 21 21 22 22 22 8 8 24 24 9 9 25 1 1 1 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 4 4 4 7 7 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 5 6 7 3 4 30 31 32 8 9 8 9 8 9 10 17 10 17 10 17 2 3 2 3 2 3 12 18 12 18 13 19 13 19 11 20 11 20 14 24 14 24 14 25 14 25 15 21 22 15 21 22 27 28 29 27 28 29 27 28 29 13 26 13 26 12 26 12 -93.7988 145.5004 26.077 0.3435 -178.2918 60.7281 -59.7435 -179.5145 -13.2246 169.6739 107.0814 -70.0201 -134.5983 48.3003 0.4596 179.2432 -120.9942 57.7894 121.0658 -60.1505 -18.1008 163.3204 103.4187 -75.16 -137.6766 43.7447 -177.5407 2.0103 -0.3845 179.1665 177.542 -3.1608 0.456 179.7531 177.8499 -0.9208 -0.852 -179.6227 0.1136 179.9543 -179.4255 0.4152 -0.2573 179.7147 -179.5566 0.4154 -120.1211 119.448 2.5313 58.6576 -61.7732 -178.69 -178.0646 -58.0263 61.5978 -57.2958 62.7425 -177.6333 59.1292 179.1675 -61.2084 0.0879 -179.9792 -179.7522 0.1807 -0.0158 -179.9487 -179.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:15,16,11,10,14,12,13,8,9,6,5,7,4,3,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOO1CC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s6;s10;s8;s9;s12s13;s11;s2;s6;s8;s9;s10;s11;s11;s1;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.496432 0.000000 3.567626 2.264169 0.000000 1.430297 2.372185 2.496232 0.000000 2.434484 3.230480 3.233877 1.522116 0.000000 2.364919 3.564352 2.963166 1.505997 2.502570 0.000000 2.423356 1.373659 1.204598 1.554011 2.510696 2.492027 0.000000 2.755250 4.101376 4.576435 2.523085 1.400704 3.422484 3.706790 0.000000 3.726142 3.837571 3.171036 2.540886 1.401817 3.230770 2.935386 2.427490 0.000000 2.678239 4.426662 4.153766 2.499242 3.499951 1.335945 3.592263 4.044442 4.418862 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3.889412 3.414853 5.519207 5.619537 4.337103 0.000000 4.110023 3.755538 2.485899 2.753272 2.169086 3.229214 2.670089 3.419526 1.092657 4.533234 5.486879 3.892149 2.160250 3.412787 6.662464 4.557559 2.803640 4.318348 0.000000 2.319388 4.453267 4.717143 2.741813 3.749636 2.120647 3.926187 3.994662 4.903432 1.095846 2.207994 5.279447 5.993879 6.154297 2.679468 5.756282 3.110837 3.507245 5.177899 0.000000 4.583571 5.890705 5.231564 4.375900 5.483616 3.022399 5.025740 6.153250 6.172512 2.132017 1.112942 7.333044 7.347880 7.865830 2.174303 6.874130 3.230495 5.967485 6.018274 2.718455 0.000000 4.752226 6.128168 5.113294 4.159294 4.837871 2.665149 5.010286 5.501493 5.282296 2.163127 1.110178 6.461007 6.274363 6.806533 2.169007 7.224635 2.512589 5.545566 5.168526 3.096099 1.767303 0.000000 0.989210 2.124320 3.757534 2.007841 2.708782 3.241433 2.553123 2.894033 3.932929 3.663315 5.151194 4.178783 4.953036 5.053908 5.899646 3.470448 4.124966 2.516852 4.358351 3.258909 5.518525 5.721907 0.000000 4.762190 6.045948 6.582599 4.679148 3.408512 5.461107 5.780734 2.157111 3.888261 5.933741 7.063668 1.088750 3.409243 2.160101 7.293811 7.286022 5.923709 2.492618 4.980876 5.793937 8.003635 7.163287 4.741469 0.000000 5.817340 5.729694 4.898383 4.695334 3.408110 5.248788 4.930895 3.886592 2.156275 6.389392 7.285809 3.409149 1.089012 2.160603 8.179390 6.501282 4.903988 4.978388 2.482436 6.922043 8.029207 6.863271 5.921586 4.309293 0.000000 6.065406 6.638651 6.525866 5.408052 3.886186 6.108363 6.122306 3.409090 3.409630 6.945649 7.942694 2.159911 2.160138 1.088662 8.452194 7.643576 6.141829 4.314717 4.310054 7.168548 8.860052 7.714051 6.070424 2.488860 2.488500 0.000000 5.988299 7.858650 7.312884 5.914284 6.610829 4.578615 6.979173 6.869344 7.335539 3.462054 2.177381 7.807224 8.218107 8.435983 1.095964 9.033710 4.822332 6.575276 7.431355 3.737284 2.525788 2.486136 6.961817 8.239981 8.924111 9.280196 0.000000 4.857495 6.937922 6.896032 5.173155 6.005615 4.120309 6.311893 6.104213 7.006018 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4.789156 5.107407 3.609639 6.087436 5.292840 5.712969 2.824144 2.200263 6.043443 6.414954 6.569333 1.104650 8.389371 3.831583 5.198575 5.960940 3.239279 3.101631 2.547473 5.990763 6.500630 7.108359 7.353255 1.791579 1.785567 0.000000 4.648053 2.127753 2.743260 4.152461 4.623648 5.238863 2.739513 5.567729 4.725042 6.269336 7.527162 6.437984 5.725153 6.511435 8.788628 1.102372 5.394553 5.873327 4.379360 6.394762 7.779738 7.545847 4.038553 7.291779 6.140605 7.403958 9.691708 9.001474 8.826305 0.000000 4.509851 2.127542 2.725828 4.166934 5.168171 4.902288 2.732219 6.210120 5.486865 5.670021 6.787415 7.325563 6.723763 7.554313 8.166744 1.102245 5.143091 6.332754 5.026439 5.760018 6.798852 6.873973 3.973601 8.190671 7.211882 8.549538 8.986961 8.338880 8.424266 1.800531 0.000000 4.408639 2.061701 3.813622 4.483538 5.270682 5.618123 3.324722 5.970757 5.805102 6.345855 7.671429 7.019796 6.878697 7.428453 8.875323 1.098522 6.079440 5.942460 5.651645 6.178143 7.765993 7.931375 3.569338 7.720799 7.488623 8.370413 9.810912 8.876351 9.049350 1.817398 1.817460 0.000000 0.5013654 0.4185544 0.2783556 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= 189 190 190 190 190 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 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= 8256 NPrTT= 42000 LenC2= 7535 LenP2D= 24677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.84D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.325797816480 -729.328420457651 -0.002622641170 -729.558705045648 -0.230284587997 -729.606107252166 -0.047402206518 -729.670100757498 -0.063993505332 -729.672808587124 -0.002707829625 -729.673160481767 -0.000351894643 -729.673281008268 -0.000120526501 -729.673287450367 -0.000006442099 -729.673422493143 -0.000135042776 -729.673422881913 -0.000000388769 -729.673423023535 -0.000000141623 -729.673423332814 -0.000000309279 -729.673423336434 -0.000000003620 -729.673423337250 -0.000000000816 -729.673423337312 -0.000000000062 -729.673423337332 -0.000000000019 -729.673423337 17 7.268943686757e+02 -3.882067518609e+03 1.336093214523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.58544694e-01 2.79276094e-01 -4.27206853e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008595884 -0.004971719 -0.021605283 0.002338329 -0.004261129 -0.015977490 -0.001731415 0.020253617 0.066693930 0.000480001 0.011622657 -0.000849613 -0.001028541 0.003226775 0.003061520 0.013156255 0.002235391 0.006637857 -0.003057738 -0.027158271 -0.049195768 -0.004310256 -0.001283328 -0.009461989 -0.000457895 0.005157387 0.007716344 -0.012477127 -0.003268956 -0.003321604 -0.005501943 0.004018495 0.009310743 0.001142096 -0.005893743 -0.005924918 0.004844728 -0.000735359 0.008410986 0.007837967 -0.008084401 0.002120446 -0.005129451 -0.004046536 -0.000045762 0.004702144 0.002521476 -0.004447274 -0.002568833 -0.001152901 0.004202414 -0.001273794 0.000914783 -0.000812674 -0.000184206 0.001637073 0.001338200 0.003700957 0.002192582 -0.000834230 -0.001598028 -0.001752155 -0.001159875 0.001395138 0.001079935 -0.001685109 0.000794022 0.002187863 0.003388312 0.000797736 -0.003455018 -0.003401210 0.002463825 -0.000242639 0.003947282 0.003396327 -0.003624054 0.000783893 -0.005691247 -0.001303155 0.002833915 -0.000954242 0.002705396 -0.005785593 0.003467696 -0.004410153 -0.000132343 0.002491557 0.002452865 0.003651361 -0.001226409 0.006804654 0.001117820 0.002778229 0.006632568 -0.000574287 0.066693930 0.010479062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.685353676934 -729.685365791784 -0.000012114851 -729.685365753925 0.000000037859 -729.685365803650 -0.000000049725 -729.685365806515 -0.000000002866 -729.685365807108 -0.000000000592 -729.685365807139 -0.000000000032 -729.685365807159 -0.000000000020 -729.685365807 8 7.260412203110e+02 -3.854446030394e+03 1.322813221564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827634 -18.776104 -18.763358 -10.041188 -9.986977 -9.964931 -9.917665 -9.904555 -9.904097 -9.903801 -9.902114 -9.899744 -9.896347 -9.893122 -9.892889 -9.879063 -1.026527 -0.950411 -0.937914 -0.776465 -0.730202 -0.704253 -0.678488 -0.671065 -0.660208 -0.616688 -0.554538 -0.547306 -0.538067 -0.513338 -0.497320 -0.477732 -0.467581 -0.436706 -0.428887 -0.415143 -0.411683 -0.396621 -0.392726 -0.385626 -0.380525 -0.373821 -0.369767 -0.349816 -0.331565 -0.327748 -0.323860 -0.319135 -0.315327 -0.303894 -0.295744 -0.290279 -0.285014 -0.275400 -0.246657 -0.231209 -0.223207 -0.217522 -0.208419 -0.061945 -0.038423 -0.034862 -0.005891 0.018849 0.076547 0.080979 0.095835 0.101439 0.110266 0.114885 0.125743 0.133224 0.134807 0.144675 0.147957 0.158458 0.160240 0.168323 0.170016 0.173353 0.178030 0.185027 0.187093 0.192819 0.200134 0.209386 0.213913 0.221962 0.235166 0.242311 0.250737 0.256448 0.265758 0.272721 0.277548 0.279015 0.283347 0.289672 0.298763 0.309792 0.318346 0.326347 0.334029 0.346184 0.354962 0.363588 0.368247 0.372551 0.379860 0.384695 0.394390 0.405489 0.408191 0.415183 0.426996 0.432135 0.445377 0.449010 0.471502 0.480224 0.488487 0.488640 0.508752 0.528308 0.538530 0.545411 0.566470 0.593238 0.598313 0.615534 0.628069 0.631540 0.636024 0.653775 0.671086 0.707089 0.717363 0.734651 0.767211 0.792788 0.814041 0.824756 0.849004 0.857238 0.860339 0.886015 0.900386 0.924003 0.943536 0.966653 0.979637 0.995381 1.007301 1.020666 1.038202 1.047340 1.051428 1.072161 1.085657 1.091104 1.099616 1.112837 1.130456 1.143772 1.159561 1.193555 1.255236 1.298180 1.338813 1.361817 1.382840 1.401738 1.501900 1.670650 1.709808 1.819457 22.298400 22.439711 22.462900 22.489740 22.559791 22.561746 22.580639 22.645542 22.659525 22.671258 22.689055 22.750527 22.787164 41.477714 41.541942 41.580847 29.116229 29.116653 29.117154 15.955944 15.958686 15.958610 15.954544 15.955787 15.955779 15.956290 15.954481 15.954681 15.954311 15.956735 15.957791 15.958002 2.476295 2.756289 2.579373 1.524304 1.608834 1.538741 1.649894 1.613412 1.547362 1.622590 1.491254 1.470441 1.608996 1.649091 1.499931 1.431518 1.087552 1.295193 1.908041 1.475152 1.512810 1.439708 1.318957 1.327639 1.193523 1.149687 1.202657 1.568346 1.534388 1.854311 1.200747 1.353479 1.410832 1.577106 1.457610 1.399177 1.261676 2.260564 2.262247 1.904121 1.147793 1.810878 1.256412 2.246865 1.494983 1.397088 1.591920 1.953173 1.997336 1.347484 1.399418 1.295114 1.172599 1.050800 1.914057 1.393254 1.196674 1.347088 1.854771 1.128549 1.182229 1.184907 1.340589 1.389935 1.226947 1.221885 1.126696 1.606464 1.325832 1.275348 1.264867 1.299961 1.593895 1.600417 1.236846 1.651188 1.609567 1.660679 1.384251 1.402018 1.683243 1.607261 1.447492 1.564804 1.415708 1.520965 1.466482 1.501693 1.710986 1.955795 1.713235 1.612663 1.676657 1.476010 1.728105 2.025287 1.753042 1.851437 2.022940 2.172075 2.137010 2.058823 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13231 0.85945 0.93919 0.93505 1.23774 1.23246 0.97954 0.45553 0.44505 0.27204 1.13237 0.85935 0.94678 0.88747 1.20346 1.04560 1.17322 0.42122 0.25750 0.38000 1.13253 0.85913 0.97650 0.86011 1.07917 1.22553 1.07207 0.38668 0.40129 0.23607 1.17443 0.81373 0.73420 0.66077 0.91126 0.87508 0.74032 0.10928 0.04340 -0.01176 1.17443 0.81386 0.75415 0.41651 0.81426 0.84595 0.91283 0.04302 -0.02586 -0.14226 1.17442 0.81399 0.75387 0.48101 0.88125 0.79508 0.91900 0.00492 0.25402 0.14902 1.17468 0.81382 0.80492 0.28685 0.74134 0.85683 0.82348 0.15013 0.06502 0.06770 1.17439 0.81404 0.75210 0.55501 0.82839 0.85337 0.93075 0.16740 0.08792 0.22954 1.17437 0.81404 0.75049 0.55928 0.82637 0.88235 0.91041 0.15241 0.15720 0.15197 1.17447 0.81409 0.75709 0.49736 0.89816 0.73652 0.93975 0.00154 0.21236 0.11454 1.17428 0.81426 0.72570 0.64603 0.88344 0.87659 0.90656 0.13213 0.12018 0.16922 1.17442 0.81414 0.75485 0.52838 0.82181 0.87139 0.91004 0.13759 0.14911 0.05947 1.17442 0.81413 0.75472 0.52734 0.82563 0.85934 0.91850 0.17007 0.05854 0.13544 1.17442 0.81417 0.75551 0.53456 0.83153 0.87361 0.89671 0.19962 0.15982 0.00240 1.17428 0.81440 0.72675 0.67744 0.91085 0.87160 0.91331 0.21530 0.15382 0.21271 1.17438 0.81432 0.75299 0.67421 0.92514 0.72504 0.97543 0.17402 0.08749 0.19002 0.51354 0.22643 0.51091 0.21148 0.51264 0.22153 0.51072 0.22103 0.51045 0.28550 0.51417 0.27706 0.47330 0.15183 0.51615 0.25878 0.51613 0.25843 0.51603 0.25636 0.51118 0.27471 0.51093 0.27571 0.51012 0.26415 0.50937 0.24213 0.50924 0.24132 0.51260 0.25144 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.488342 -0.306971 -0.229087 -0.050713 0.393117 -0.226580 0.215238 -0.392914 -0.378892 -0.145874 -0.448410 -0.221189 -0.238140 -0.242364 -0.670461 -0.493033 0.260023 0.277607 0.265827 0.268254 0.204043 0.208774 0.374864 0.225073 0.225445 0.227611 0.214109 0.213359 0.225732 0.248496 0.249444 0.235954 0.00000 4.68517743e-01 5.83562895e-01 -3.54874841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1909 1.4833 -0.9020 2.1052 -88.4114 -82.5538 -93.8772 2.2777 -1.4749 -5.5210 -0.1306 5.7270 -5.5964 2.2777 -1.4749 -5.5210 -14.5250 70.1025 -19.1858 44.0638 3.1901 3.5822 9.0695 -3.0599 -29.0494 -7.2498 -2846.9202 -1906.0900 -582.5221 -10.1666 -1.5246 28.3118 36.6382 -16.3199 47.3082 -755.0415 -562.7026 -464.3791 -0.3419 -30.5144 -13.7985 0 -729.6853658 5.837E-9 1.579E-5 -0.0970716,4.257855,-4.1607835,1.6933931,-1.0965246,-4.1047454 C01 [X(C13H16O3)] 0.4685177 0.5835629 -0.3548748 @ -0.000037377 0.000027577 -0.000003917 0.000008333 -0.000029797 -0.000025587 -0.000009732 -0.000015045 0.000027608 -0.000017335 -0.000062466 0.000009331 -0.000000127 0.000021134 -0.000015494 0.000045874 -0.000002137 -0.000025595 0.000017858 0.000078601 -0.000005969 0.000000902 0.000012754 0.000002654 0.000008571 0.000003579 0.000018432 -0.000006613 0.000006243 -0.000002088 -0.000021921 0.000002637 0.000014774 0.000000281 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AuxInfo=1/0/N:15,16,11,10,14,12,13,8,9,6,5,7,4,3,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOO1CC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s6;s10;s8;s9;s12s13;s11;s2;s6;s8;s9;s10;s11;s11;s1;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000271991 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,11,10,14,12,13,8,9,6,5,7,4,3,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOO1CC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s6;s10;s8;s9;s12s13;s11;s2;s6;s8;s9;s10;s11;s11;s1;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23684.inp" -scrdir="/scratch/" chk=000271991-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 000271991 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 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 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| 0.000157 0.000044 0.121229 0.030581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.209553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.9062040418 192 448 192 59 59 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 0 204.13729999999993 AuxInfo=1/0/N:15,16,11,10,14,12,13,8,9,6,5,7,4,3,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOO1CC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s6;s10;s8;s9;s12s13;s11;s2;s6;s8;s9;s10;s11;s11;s1;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.588632 0.000000 3.658131 2.328180 0.000000 1.459684 2.424692 2.503497 0.000000 2.485376 3.343842 3.186325 1.558104 0.000000 2.433334 3.609543 2.959090 1.529748 2.523512 0.000000 2.476777 1.398750 1.247763 1.552024 2.517521 2.504222 0.000000 2.782572 4.188634 4.535560 2.562705 1.414960 3.501434 3.701707 0.000000 3.808539 4.023744 3.124628 2.596098 1.417867 3.201087 2.997677 2.447623 0.000000 2.767988 4.439745 4.134859 2.544728 3.604497 1.354049 3.586554 4.250966 4.452087 0.000000 4.275959 5.821437 5.169715 3.964931 4.871799 2.539602 4.874818 5.514994 5.493811 1.513835 0.000000 4.191497 5.367391 5.525371 3.869488 2.451251 4.690003 4.862100 1.412924 2.824425 5.471254 6.596429 0.000000 4.931159 5.239194 4.442663 3.891474 2.452649 4.470976 4.350576 2.823990 1.412882 5.629129 6.579488 2.443126 0.000000 5.090636 5.816020 5.493549 4.395220 2.838083 5.091837 5.129891 2.452032 2.452381 6.067701 7.073384 1.413857 1.414070 0.000000 5.006552 6.972631 6.489453 4.904042 5.534862 3.624350 6.075034 5.845760 6.223171 2.543795 1.551207 6.767781 7.096644 7.346713 0.000000 4.059555 1.484223 2.750537 3.807443 4.606016 4.846914 2.447874 5.510892 4.991480 5.702500 6.975764 6.563978 6.134268 6.840029 8.244905 0.000000 3.422140 4.121516 2.795631 2.223289 2.808725 1.097163 2.805276 3.967848 2.971759 2.143356 2.804736 4.952070 4.198458 5.052671 3.938803 5.175135 0.000000 2.348514 4.229078 5.002159 2.724310 2.163521 3.658909 3.979338 1.093827 3.430847 4.109841 5.428616 2.189602 3.917637 3.450074 5.653472 5.632106 4.372703 0.000000 4.201690 3.949693 2.452053 2.805991 2.184043 3.168424 2.759177 3.442635 1.095914 4.502449 5.422809 3.920310 2.176312 3.442886 6.355801 4.706833 2.662399 4.335927 0.000000 2.348936 4.381993 4.644396 2.738112 3.869746 2.107352 3.847000 4.248656 4.967451 1.098605 2.242227 5.546914 6.114311 6.364730 2.887950 5.707974 3.099611 3.830712 5.166301 0.000000 4.740558 6.086655 5.543168 4.576896 5.693686 3.239684 5.276287 6.381654 6.356199 2.151269 1.109964 7.546982 7.526147 8.062932 2.176362 7.123329 3.549319 6.209674 6.195728 2.600902 0.000000 4.834040 6.064447 4.978452 4.192401 4.946887 2.663615 4.941109 5.759277 5.282644 2.160739 1.106774 6.729530 6.327999 6.986070 2.190082 7.119026 2.467659 5.876558 5.055047 3.133128 1.779280 0.000000 0.993166 1.993757 3.668748 2.000946 2.927368 3.217296 2.423185 3.204329 4.166175 3.644432 5.146022 4.545809 5.266451 5.427493 5.953907 3.391310 4.121598 2.776312 4.516655 3.193222 5.505331 5.681177 0.000000 4.797694 6.163224 6.547727 4.736852 3.441611 5.550896 5.797005 2.175010 3.920509 6.172427 7.274116 1.096099 3.438096 2.179643 7.264018 7.377372 5.905520 2.522188 5.016403 6.112857 8.221802 7.500973 5.119934 0.000000 5.917391 5.961654 4.863898 4.768306 3.442960 5.220078 5.020607 3.919900 2.174194 6.421018 7.248427 3.438186 1.095922 2.180144 7.804625 6.684489 4.755615 5.013507 2.498937 7.010572 8.189147 6.852949 6.227212 4.346716 0.000000 6.151879 6.846596 6.497858 5.491004 3.933961 6.147696 6.191858 3.445485 3.445592 7.094588 8.031685 2.181998 2.181935 1.095878 8.204210 7.807895 6.054551 4.359077 4.347541 7.394919 9.050785 7.907142 6.467653 2.514251 2.514683 0.000000 6.077479 7.937191 7.296939 5.913055 6.539461 4.546372 6.997285 6.893936 7.116132 3.502345 2.203809 7.756893 7.955665 8.254437 1.105596 9.150285 4.701451 6.740879 7.167399 3.900865 2.508761 2.538011 7.011452 8.250790 8.583387 9.069611 0.000000 4.883677 7.050395 6.927181 5.105032 5.811536 4.035788 6.338986 5.940434 6.700121 2.799903 2.203657 6.921310 7.583011 7.686939 1.105896 8.366601 4.591471 5.545986 6.938521 2.703112 2.543857 3.113452 5.794196 7.299610 8.389981 8.554857 1.788743 0.000000 5.002894 7.058480 6.505085 4.789157 5.107407 3.609639 6.087436 5.292841 5.712970 2.824145 2.200263 6.043443 6.414955 6.569333 1.104650 8.389372 3.831583 5.198576 5.960941 3.239280 3.101631 2.547474 5.990764 6.500630 7.108360 7.353256 1.791579 1.785568 0.000000 4.648053 2.127753 2.743260 4.152461 4.623649 5.238863 2.739514 5.567729 4.725041 6.269336 7.527162 6.437984 5.725153 6.511435 8.788628 1.102371 5.394554 5.873326 4.379359 6.394761 7.779738 7.545847 4.038553 7.291778 6.140604 7.403957 9.691708 9.001474 8.826305 0.000000 4.509851 2.127542 2.725828 4.166934 5.168171 4.902288 2.732219 6.210119 5.486864 5.670020 6.787415 7.325562 6.723762 7.554312 8.166744 1.102244 5.143091 6.332753 5.026438 5.760017 6.798852 6.873973 3.973600 8.190670 7.211881 8.549538 8.986960 8.338880 8.424266 1.800531 0.000000 4.408640 2.061701 3.813622 4.483539 5.270683 5.618124 3.324723 5.970757 5.805102 6.345855 7.671429 7.019796 6.878697 7.428453 8.875324 1.098523 6.079441 5.942460 5.651645 6.178143 7.765993 7.931376 3.569338 7.720798 7.488623 8.370413 9.810913 8.876351 9.049351 1.817398 1.817460 0.000000 C13H16O3 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 0 204.13729999999993 AuxInfo=1/0/N:15,16,11,10,14,12,13,8,9,6,5,7,4,3,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOO1CC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s6;s10;s8;s9;s12s13;s11;s2;s6;s8;s9;s10;s11;s11;s1;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5013654 0.4185543 0.2783556 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= 8256 NPrTT= 42000 LenC2= 7535 LenP2D= 24677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.84D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.345007387090 -729.282093319911 0.062914067179 -729.544437990932 -0.262344671022 -729.563940764947 -0.019502774015 -729.678764365822 -0.114823600875 -729.684159676389 -0.005395310566 -729.685206408988 -0.001046732599 -729.685460958365 -0.000254549377 -729.685471060326 -0.000010101961 -729.685264347552 0.000206712774 -729.685264575690 -0.000000228138 -729.685264984841 -0.000000409151 -729.685265287618 -0.000000302777 -729.685265308541 -0.000000020923 -729.685265311285 -0.000000002744 -729.685265311402 -0.000000000117 -729.685265311454 -0.000000000052 -729.685265311462 -0.000000000008 -729.685265311 18 7.260417317577e+02 -3.854446876335e+03 1.322813675224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256527. 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= 18528 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= 7.93D-15 1.01D-09 XBig12= 2.24D+02 7.40D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 1.05D+02 3.98D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 2.61D-01 3.96D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 1.02D-04 7.90D-04. 61 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 9.66D-09 1.05D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 6.42D-13 1.13D-07. 3 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 4.25D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.401 13.763 153.096 9.198 -2.447 134.160 243.874 38.892 240.499 34.477 -10.208 290.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1766.500S 2018-03-15T05:23:51.000+01:00 -18.82762 -18.77609 -18.76336 -10.04117 -9.98697 -9.96493 -9.91764 -9.90455 -9.90408 -9.90379 -9.90210 -9.89972 -9.89635 -9.89313 -9.89289 -9.87907 -1.02652 -0.95040 -0.93791 -0.77645 -0.73020 -0.70425 -0.67848 -0.67106 -0.66021 -0.61669 -0.55454 -0.54730 -0.53806 -0.51333 -0.49732 -0.47773 -0.46756 -0.43669 -0.42888 -0.41514 -0.41168 -0.39661 -0.39272 -0.38563 -0.38053 -0.37382 -0.36976 -0.34981 -0.33157 -0.32774 -0.32386 -0.31913 -0.31532 -0.30389 -0.29574 -0.29028 -0.28502 -0.27539 -0.24665 -0.23121 -0.22320 -0.21752 -0.20843 -0.06194 -0.03841 -0.03486 -0.00589 0.01887 0.07655 0.08102 0.09583 0.10146 0.11027 0.11488 0.12575 0.13323 0.13481 0.14468 0.14796 0.15846 0.16023 0.16833 0.17002 0.17338 0.17803 0.18503 0.18709 0.19283 0.20015 0.20943 0.21393 0.22199 0.23519 0.24235 0.25081 0.25644 0.26570 0.27273 0.27756 0.27905 0.28335 0.28966 0.29877 0.30983 0.31840 0.32638 0.33406 0.34618 0.35498 0.36360 0.36825 0.37259 0.37989 0.38475 0.39437 0.40548 0.40832 0.41527 0.42702 0.43215 0.44539 0.44902 0.47155 0.48028 0.48849 0.48874 0.50886 0.52831 0.53855 0.54546 0.56646 0.59326 0.59831 0.61563 0.62808 0.63155 0.63603 0.65380 0.67105 0.70710 0.71739 0.73471 0.76725 0.79276 0.81408 0.82479 0.84903 0.85725 0.86037 0.88605 0.90039 0.92400 0.94354 0.96668 0.97963 0.99538 1.00732 1.02073 1.03821 1.04736 1.05149 1.07214 1.08565 1.09111 1.09962 1.11288 1.13047 1.14379 1.15955 1.19356 1.25524 1.29820 1.33879 1.36181 1.38284 1.40177 1.50191 1.67070 1.70984 1.81948 22.29842 22.43971 22.46291 22.48973 22.55981 22.56176 22.58063 22.64556 22.65952 22.67127 22.68907 22.75052 22.78718 41.47773 41.54196 41.58085 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.488374 -0.307076 -0.229208 -0.050845 0.393632 -0.226701 0.215544 -0.393306 -0.378932 -0.145658 -0.448409 -0.221238 -0.238119 -0.242443 -0.670478 -0.493006 0.260056 0.277700 0.265873 0.268112 0.204035 0.208768 0.374871 0.225069 0.225431 0.227642 0.214128 0.213369 0.225728 0.248457 0.249424 0.235956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.113503 -0.307076 -0.229208 -0.050845 0.393632 0.033356 0.215544 -0.115606 -0.113060 0.122454 -0.035606 0.003830 -0.012688 -0.014801 -0.017253 0.240831 0.00000 -5.09264833e-01 5.76163806e-01 3.06453106e-01 1.60401429e+02 1.37629263e+01 1.53095750e+02 9.19838958e+00 -2.44745914e+00 1.34159647e+02 -13.8085 -12.1793 -8.7394 -0.0010 -0.0009 -0.0009 23.9435 33.3734 34.2822 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 23.8467 33.3260 34.2438 64.1312 69.0133 92.0070 106.7159 121.4968 165.3544 195.3237 209.7238 240.2277 257.1551 276.0398 298.3088 326.1557 337.8409 367.8374 388.0725 407.0560 426.4373 487.5270 539.2759 594.4020 614.7243 675.7743 700.7478 712.6995 753.3223 761.7558 786.6127 806.3402 863.5248 875.0295 896.1021 935.8537 944.3161 978.4078 986.7132 988.6623 991.2604 1001.4562 1019.8435 1027.7522 1066.4251 1076.4822 1102.0773 1115.4784 1133.4747 1146.4223 1158.6486 1166.9111 1171.9471 1190.1490 1233.9615 1265.1007 1290.3133 1312.7717 1314.3439 1338.8452 1380.2041 1386.6918 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