Gaussian 09 GINC-KIMIK2070 CBGUSER 000194018 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:16,15,6,9,13,12,7,5,10,14,8,11,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:30OOO1OCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s3s8s9;s2s8;s11;s7;s4s12s13;s12;s15;s5;s6;s6;s9;s9;s13;s15;s15;s1;s16;s16;s16;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15722.inp" -scrdir="/scratch/" chk=000194018.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 000194018 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 12 12 13 13 15 15 15 16 16 16 5 25 11 29 10 14 30 6 7 17 9 18 19 8 13 10 11 10 20 21 12 14 15 14 22 16 23 24 26 27 28 1.4318 0.9804 1.3436 1.0543 1.2339 1.3611 1.0103 1.5356 1.5225 1.1194 1.5252 1.1091 1.1102 1.4183 1.3793 1.4568 1.4217 1.5081 1.1127 1.1121 1.4185 1.3991 1.5015 1.4204 1.0896 1.528 1.1158 1.1104 1.1012 1.0965 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 11 14 1 1 1 6 6 7 5 5 5 9 9 18 5 5 8 7 7 10 6 6 6 10 10 20 3 3 8 2 2 8 11 11 14 7 7 14 4 4 12 12 12 12 16 16 23 15 15 15 26 26 27 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 25 29 30 6 7 17 7 17 17 9 18 19 18 19 19 8 13 13 10 11 11 10 20 21 20 21 21 8 9 9 8 12 12 14 15 15 14 22 22 12 13 13 16 23 24 23 24 24 26 27 28 27 28 28 111.0142 112.741 112.3106 110.7585 109.5411 101.6506 112.7553 110.3776 111.2152 112.6449 109.2909 108.8533 110.0085 109.7953 106.0253 120.0522 119.1421 120.8016 121.8116 118.5028 119.6827 112.8109 110.4645 110.8884 109.4086 108.5737 104.3349 121.0313 119.5263 119.428 121.9839 115.8941 122.1214 116.4778 120.1528 123.3566 119.2046 122.318 118.468 123.5102 113.6061 122.8827 113.2014 109.36 109.4556 109.0573 110.4641 104.9705 112.2233 111.1655 111.1456 107.4791 107.3026 107.2828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 25 25 25 29 29 30 30 1 1 1 7 7 7 17 17 17 1 1 6 6 17 17 5 5 5 18 18 18 19 19 19 5 5 13 13 5 5 8 8 7 7 11 11 7 7 10 10 6 6 20 20 21 21 2 2 8 8 11 11 15 15 11 11 11 14 14 14 7 7 22 22 12 12 12 23 23 23 24 24 24 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 5 5 5 11 11 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 16 6 7 17 8 12 12 13 9 18 19 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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= 7750 NPrTT= 39718 LenC2= 7142 LenP2D= 24112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.40D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00172 0.00339 0.00590 0.00726 0.01306 0.01414 0.01499 0.01806 0.01958 0.02036 0.02097 0.02132 0.02261 0.02340 0.02684 0.03258 0.04002 0.04262 0.04700 0.04988 0.05402 0.05520 0.05631 0.05668 0.06198 0.07668 0.08123 0.08598 0.09491 0.09496 0.10607 0.12483 0.12907 0.15064 0.15350 0.15789 0.15986 0.16032 0.16097 0.16452 0.18180 0.19407 0.20931 0.21593 0.22953 0.23909 0.24556 0.24957 0.25087 0.26176 0.27847 0.28777 0.29448 0.30160 0.31003 0.31678 0.32025 0.32080 0.32372 0.32409 0.32579 0.32628 0.32720 0.33071 0.33574 0.33891 0.34082 0.34237 0.34850 0.37476 0.39628 0.40849 0.41623 0.42411 0.44159 0.45829 0.48031 0.49969 0.51119 0.52359 0.62693 0.78532 0.84556 RFO step: Lambda=-4.17002543D-08. 1 2 3 0.00216131 0.00000349 0.00000000 0.00000239 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.81792 1.87344 2.59752 1.97999 2.45321 2.64124 1.87215 2.91186 2.87884 2.08398 2.91813 2.09311 2.08630 2.71543 2.64017 2.75777 2.73021 2.86939 2.08514 2.09733 2.68320 2.67854 2.86994 2.68797 2.06626 2.93698 2.08409 2.10137 2.09023 2.08817 2.08523 1.90220 1.86059 1.93746 1.93279 1.93446 1.79797 1.95137 1.91803 1.92347 1.94620 1.90075 1.89772 1.91539 1.92281 1.87956 2.08850 2.10398 2.09035 2.12543 2.07800 2.07976 1.96157 1.95497 1.91551 1.89007 1.88490 1.85233 2.10964 2.09154 2.08193 2.09920 2.06304 2.12094 2.04223 2.10343 2.13713 2.09225 2.11807 2.07280 2.12515 2.01546 2.14257 1.96733 1.88868 1.93521 1.89938 1.91864 1.85029 1.95706 1.93302 1.91948 1.88762 1.87974 1.88461 1.50996 -0.66626 -2.72330 0.00872 -3.13608 0.02746 -3.11208 -1.24094 2.92603 0.88252 0.92564 -1.19057 3.04911 3.06738 0.95117 -1.09234 1.67099 -1.44179 -0.49466 2.67574 -2.63329 0.53711 -0.90622 -3.03880 1.19158 1.20145 -0.93113 -2.98393 -3.01509 1.13552 -0.91728 0.03132 -3.10822 -3.13885 0.00480 3.10899 -0.02098 -0.00376 -3.13373 -3.13524 -0.00733 0.00429 3.13220 3.13102 -0.00726 -0.00857 3.13634 -2.70563 0.44950 -0.53669 2.61844 1.46213 -1.66593 -3.13004 -0.01791 0.00831 3.12044 3.13649 -0.00730 0.02498 -3.11881 -1.65665 0.44477 2.46709 1.45383 -2.72793 -0.70561 -3.13849 0.00517 -0.00821 3.13545 -1.02329 -3.13368 1.06777 -3.11856 1.05424 -1.02750 1.14529 -0.96509 -3.04684 -0.00006 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00005 -0.00002 0.00005 -0.00008 -0.00016 0.00004 0.00010 0.00004 0.00007 0.00008 0.00001 -0.00001 -0.00014 -0.00003 0.00251 0.00260 0.00252 0.00011 0.00031 -0.00079 -0.00065 0.00007 -0.00014 -0.00009 0.00000 -0.00021 -0.00015 -0.00010 -0.00031 -0.00025 -0.00020 -0.00036 0.00000 -0.00016 0.00008 -0.00008 -0.00010 -0.00014 -0.00009 0.00010 0.00006 0.00011 0.00003 -0.00001 0.00004 0.00009 -0.00016 0.00025 0.00000 0.00020 0.00009 0.00004 -0.00007 -0.00005 -0.00017 0.00019 0.00007 0.00014 -0.00007 -0.00010 -0.00031 0.00005 0.00017 0.00009 0.00021 0.00018 0.00030 -0.00010 0.00015 0.00011 0.00035 0.00008 -0.00007 -0.00017 -0.00033 -0.00308 -0.00305 -0.00313 -0.00281 -0.00278 -0.00286 -0.00015 0.00000 -0.00004 0.00010 0.00209 0.00199 0.00197 0.00213 0.00203 0.00201 0.00200 0.00190 0.00188 -0.00012 -0.00001 0.00003 -0.00006 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00007 0.00005 0.00002 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-0.00003 -0.00019 -0.00015 -0.00014 -0.00030 -0.00026 -0.00014 -0.00016 0.00005 0.00004 0.00015 0.00013 -0.00006 -0.00013 -0.00012 0.00009 0.00002 0.00003 0.00011 0.00004 0.00005 0.00002 -0.00007 0.00003 -0.00006 0.00014 0.00001 0.00012 -0.00001 -0.00011 -0.00012 -0.00001 -0.00003 0.00018 -0.00002 0.00009 -0.00011 0.00013 0.00015 0.00019 0.00021 0.00028 0.00030 -0.00016 0.00007 0.00004 0.00027 -0.00014 0.00003 -0.00039 -0.00022 -0.00427 -0.00430 -0.00431 -0.00402 -0.00404 -0.00406 0.00005 -0.00011 0.00018 0.00001 0.00223 0.00211 0.00206 0.00228 0.00216 0.00211 0.00215 0.00203 0.00198 2.81786 1.87342 2.59739 1.98015 2.45324 2.64118 1.87211 2.91187 2.87886 2.08399 2.91812 2.09310 2.08631 2.71543 2.64015 2.75778 2.73029 2.86934 2.08513 2.09732 2.68325 2.67849 2.86998 2.68802 2.06627 2.93707 2.08404 2.10137 2.09026 2.08817 2.08525 1.90227 1.86065 1.93754 1.93259 1.93452 1.79821 1.95139 1.91798 1.92341 1.94618 1.90084 1.89761 1.91549 1.92279 1.87954 2.08847 2.10400 2.09037 2.12545 2.07807 2.07966 1.96157 1.95500 1.91537 1.89011 1.88492 1.85238 2.10957 2.09163 2.08191 2.09920 2.06319 2.12080 2.04231 2.10370 2.13679 2.09221 2.11816 2.07277 2.12508 2.01552 2.14258 1.96740 1.88861 1.93506 1.89936 1.91871 1.85037 1.95717 1.93307 1.91947 1.88763 1.87956 1.88463 1.51293 -0.66322 -2.72034 0.00873 -3.13588 0.02753 -3.11217 -1.24093 2.92588 0.88242 0.92560 -1.19077 3.04895 3.06724 0.95087 -1.09260 1.67085 -1.44195 -0.49461 2.67578 -2.63315 0.53724 -0.90628 -3.03894 1.19146 1.20154 -0.93112 -2.98390 -3.01497 1.13556 -0.91723 0.03134 -3.10829 -3.13882 0.00474 3.10913 -0.02097 -0.00364 -3.13374 -3.13535 -0.00745 0.00427 3.13217 3.13120 -0.00728 -0.00848 3.13622 -2.70551 0.44964 -0.53650 2.61865 1.46241 -1.66563 -3.13020 -0.01784 0.00835 3.12070 3.13635 -0.00727 0.02459 -3.11903 -1.66092 0.44048 2.46278 1.44981 -2.73197 -0.70967 -3.13844 0.00506 -0.00804 3.13546 -1.02106 -3.13157 1.06983 -3.11628 1.05640 -1.02539 1.14744 -0.96306 -3.04486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.009776 0.002161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.661292e-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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 12 12 13 13 15 15 15 16 16 16 5 25 11 29 10 14 30 6 7 17 9 18 19 8 13 10 11 10 20 21 12 14 15 14 22 16 23 24 26 27 28 1.4912 0.9914 1.3745 1.0478 1.2982 1.3977 0.9907 1.5409 1.5234 1.1028 1.5442 1.1076 1.104 1.4369 1.3971 1.4593 1.4448 1.5184 1.1034 1.1099 1.4199 1.4174 1.5187 1.4224 1.0934 1.5542 1.1029 1.112 1.1061 1.105 1.1035 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 11 14 1 1 1 6 6 7 5 5 5 9 9 18 5 5 8 7 7 10 6 6 6 10 10 20 3 3 8 2 2 8 11 11 14 7 7 14 4 4 12 12 12 12 16 16 23 15 15 15 26 26 27 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 25 29 30 6 7 17 7 17 17 9 18 19 18 19 19 8 13 13 10 11 11 10 20 21 20 21 21 8 9 9 8 12 12 14 15 15 14 22 22 12 13 13 16 23 24 23 24 24 26 27 28 27 28 28 108.9878 106.6038 111.0084 110.7407 110.8363 103.0162 111.8053 109.8949 110.2068 111.509 108.9051 108.7316 109.7437 110.1691 107.6906 119.662 120.5492 119.7683 121.778 119.0606 119.1613 112.3894 112.0118 109.7504 108.2932 107.9968 106.1307 120.8736 119.8362 119.2856 120.2756 118.2035 121.5207 117.0111 120.5178 122.4485 119.8772 121.3567 118.7628 121.7623 115.4776 122.76 112.7195 108.2132 110.8792 108.8265 109.9302 106.0136 112.1316 110.7542 109.9781 108.1524 107.7012 107.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 25 25 25 29 29 30 30 1 1 1 7 7 7 17 17 17 1 1 6 6 17 17 5 5 5 18 18 18 19 19 19 5 5 13 13 5 5 8 8 7 7 11 11 7 7 10 10 6 6 20 20 21 21 2 2 8 8 11 11 15 15 11 11 11 14 14 14 7 7 22 22 12 12 12 23 23 23 24 24 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 5 5 5 11 11 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 6 7 17 8 12 12 13 9 18 19 9 18 19 9 18 19 8 13 8 13 8 13 10 20 21 10 20 21 10 20 21 10 11 10 11 14 22 14 22 3 9 3 9 2 12 2 12 3 8 3 8 3 8 14 15 14 15 4 13 4 13 16 23 24 16 23 24 4 12 4 12 26 27 28 26 27 28 26 27 86.5142 -38.174 -156.0335 0.4994 -179.6842 1.5736 -178.3093 -71.1009 167.6493 50.5649 53.0351 -68.2147 174.701 175.7478 54.4979 -62.5864 95.7407 -82.6088 -28.3417 153.3088 -150.8765 30.774 -51.9226 -174.1106 68.2727 68.8379 -53.3501 -170.9668 -172.7517 65.0603 -52.5564 1.7944 -178.0876 -179.8431 0.2749 178.1323 -1.202 -0.2155 -179.5497 -179.6362 -0.4201 0.2457 179.4618 179.3943 -0.4159 -0.4909 179.6989 -155.0214 25.7542 -30.7498 150.0258 83.7736 -95.4507 -179.3379 -1.0262 0.4761 178.7878 179.7075 -0.4182 1.4311 -178.6946 -94.919 25.4836 141.3539 83.2985 -156.2989 -40.4286 -179.822 0.2964 -0.4705 179.6479 -58.6302 -179.5464 61.1784 -178.6802 60.4037 -58.8715 65.6205 -55.2957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:16,15,6,9,13,12,7,5,10,14,8,11,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:30OOO1OCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s3s8s9;s2s8;s11;s7;s4s12s13;s12;s15;s5;s6;s6;s9;s9;s13;s15;s15;s1;s16;s16;s16;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.657949 0.000000 4.830605 2.552099 0.000000 5.299993 4.769029 6.342618 0.000000 1.431768 4.965682 4.183560 4.828286 0.000000 2.442689 5.123590 3.631074 6.083815 1.535646 0.000000 2.413721 3.686462 3.631447 3.601277 1.522457 2.546509 0.000000 3.352829 2.418669 2.344761 4.154642 2.547988 2.885920 1.418319 0.000000 3.113376 4.364262 2.372905 6.478932 2.547184 1.525235 2.947688 2.560333 0.000000 3.662736 2.857552 1.233865 5.611387 2.949780 2.526668 2.512405 1.456794 1.508054 0.000000 4.567063 1.343555 2.802538 3.677862 3.842583 4.288307 2.440780 1.421716 3.861988 2.488930 0.000000 5.034393 2.341362 4.220854 2.431569 4.375552 5.176481 2.853163 2.485588 5.045790 3.805376 1.418525 0.000000 3.134677 4.146720 4.776410 2.327759 2.503075 3.789771 1.379255 2.432572 4.326642 3.773050 2.803824 2.476448 0.000000 4.405343 3.601151 4.989114 1.361078 3.810464 4.931738 2.414897 2.798675 5.183782 4.255162 2.395680 1.399067 1.420412 0.000000 6.501916 2.761118 5.156414 2.978764 5.876563 6.625543 4.354142 3.852048 6.378184 5.017509 2.531128 1.501533 3.867899 2.553855 0.000000 7.017054 3.924824 6.257686 3.076858 6.656991 7.600216 5.177176 4.865269 7.368778 6.073954 3.656721 2.529247 4.478777 3.127762 1.527984 0.000000 1.987518 5.794262 5.182814 4.859426 1.119362 2.192778 2.191857 3.426793 3.511645 3.958657 4.593368 4.888422 2.676694 4.071930 6.362353 7.117356 0.000000 3.372169 5.243563 3.867272 6.200877 2.171115 1.109125 2.909482 3.183706 2.171208 2.886658 4.454994 5.300489 4.026008 5.083888 6.689192 7.810332 2.463023 0.000000 2.600170 6.179313 4.500005 6.961438 2.166220 1.110172 3.485904 3.941352 2.169265 3.474869 5.357856 6.221283 4.637808 5.879910 7.688013 8.599023 2.543466 1.772705 0.000000 4.122834 4.880562 2.550399 7.436024 3.507741 2.179718 3.949808 3.427820 1.112702 2.151175 4.604629 5.873230 5.321524 6.124442 7.123070 8.212537 4.346960 2.460348 2.555272 0.000000 2.942564 4.826337 2.838647 6.881508 2.915071 2.184611 3.420798 3.109488 1.112055 2.139918 4.356217 5.508374 4.743854 5.618391 6.828455 7.646187 3.934667 3.091899 2.457096 1.757127 0.000000 3.169184 5.234608 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3.454962 5.014621 4.701665 3.925404 3.463917 1.093419 2.171539 4.745175 5.402497 2.510647 4.355943 4.854700 6.007821 5.343319 0.000000 7.104330 2.406923 4.888875 3.983843 6.365210 6.872866 4.867462 4.068152 6.462142 5.000157 2.638081 2.137697 4.609898 3.421671 1.102853 2.176699 6.927854 6.794660 7.963884 7.044992 6.955844 5.551982 0.000000 7.165984 3.793311 6.092749 2.730893 6.423299 7.226225 4.920359 4.620470 7.171195 5.864268 3.392576 2.178710 4.177664 2.788661 1.111998 2.197783 6.739387 7.109263 8.282229 7.892875 7.678107 4.870005 1.769025 0.000000 0.991383 5.174020 4.411490 5.423473 2.041681 2.891021 2.521184 3.094363 3.002220 3.321184 4.218459 4.786172 3.344656 4.384642 6.178163 6.444463 2.850685 3.879033 3.212246 4.053449 2.545387 3.626337 6.673969 6.885384 0.000000 6.735801 4.351100 6.451336 3.056415 6.539572 7.586152 5.145028 4.955660 7.384154 6.169842 3.899953 2.838732 4.394594 3.184867 2.221309 1.106100 6.993309 7.845859 8.532349 8.276106 7.520452 4.981828 3.113175 2.603962 6.226292 0.000000 8.096569 4.337024 6.743488 4.314331 7.733834 8.559535 6.252236 5.726425 8.167766 6.775589 4.394845 3.512505 5.668797 4.340549 2.203108 1.105014 8.261545 8.697377 9.582574 8.911697 8.400736 6.398195 2.527747 2.516998 7.544037 1.790556 0.000000 6.748145 3.211384 5.348959 4.242253 6.537117 7.292062 5.142668 4.482215 6.740073 5.388761 3.285200 2.824222 4.854731 3.786272 2.192027 1.103458 7.224948 7.586943 8.271214 7.503324 6.840537 5.701425 2.505319 3.108715 6.078796 1.784179 1.786465 0.000000 5.532986 1.047765 1.550209 5.657129 4.864429 4.717203 3.844884 2.414684 3.712783 2.237729 1.951992 3.253573 4.619429 4.371271 3.879373 4.581322 5.784591 4.818907 5.715236 4.040077 4.162046 5.699690 3.431653 4.814060 4.999780 5.283159 5.327201 4.067730 0.000000 6.326447 4.844149 6.735736 0.990698 5.760474 6.902552 4.414052 4.701849 7.175118 6.138872 3.917500 2.514818 3.235772 1.981876 2.469662 2.959185 5.853673 6.901155 7.839568 8.069965 7.573933 3.544499 3.503521 2.006734 6.183961 2.538986 3.561619 3.845863 5.758523 0.000000 0.8312420 0.4062561 0.2961924 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= 184 184 184 184 184 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 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= 7750 NPrTT= 39718 LenC2= 7142 LenP2D= 24063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.58D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.300939330371 -765.415374529016 -0.114435198645 -765.553765924544 -0.138391395528 -764.996436564113 0.557329360431 -765.559474247043 -0.563037682930 -765.619610401093 -0.060136154050 -765.620017496713 -0.000407095619 -765.620139350933 -0.000121854220 -765.620145932032 -0.000006581099 -765.620150456686 -0.000004524654 -765.620280127045 -0.000129670359 -765.620280453395 -0.000000326350 -765.620280402424 0.000000050971 -765.620280482975 -0.000000080551 -765.620280485298 -0.000000002323 -765.620280485622 -0.000000000324 -765.620280485641 -0.000000000019 -765.620280485638 0.000000000003 -765.620280486 18 7.627368837343e+02 -4.056377079428e+03 1.394585624906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.02951799e-01 2.05345042e-03 4.77868702e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011192664 -0.016788455 -0.026805576 -0.005902121 0.045696092 0.001168330 0.011104363 0.081248802 0.001943964 0.037344090 -0.013085233 0.000550823 0.002058838 -0.004128359 0.018852451 -0.007175182 -0.009205865 0.010452129 -0.013299061 -0.007642843 0.007183884 -0.006643212 -0.001555948 0.001257194 -0.012590055 0.003648030 -0.000575737 -0.006290925 -0.059100806 -0.001881267 0.004712801 -0.012046107 -0.000634401 -0.007933151 0.007566526 0.001779462 0.007685872 -0.000815634 -0.000502409 -0.018463623 -0.001554002 -0.001514285 0.004214816 0.013121765 0.008153260 0.005449166 0.002488546 -0.005540958 0.002485839 0.010765806 -0.000133519 0.001680683 0.001263049 -0.000915955 0.003320364 -0.000556527 -0.000122965 0.005343170 -0.001172783 -0.002312385 0.002031693 -0.000653685 -0.000180145 -0.000724194 -0.002061355 0.000432105 -0.002022382 -0.009224043 -0.000408103 0.001635088 -0.001228186 -0.000375357 0.001452791 0.006756669 -0.005475644 0.006464533 -0.001992142 -0.005539627 0.005139598 0.000900086 0.001061278 -0.002449602 -0.000665250 -0.002975797 0.008663338 -0.022052973 -0.000711481 -0.016100874 -0.007925177 0.003770732 0.081248802 0.014376990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.639073021433 -765.639097933255 -0.000024911822 -765.639097268115 0.000000665140 -765.639098230214 -0.000000962099 -765.639098262553 -0.000000032339 -765.639098279189 -0.000000016636 -765.639098281056 -0.000000001867 -765.639098281175 -0.000000000119 -765.639098281181 -0.000000000006 -765.639098281 9 7.620229809246e+02 -4.033362038484e+03 1.383390174216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 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 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 -18.813507 -18.782243 -18.770900 -18.766701 -10.001075 -9.991148 -9.987592 -9.966783 -9.938261 -9.928652 -9.927979 -9.917770 -9.917625 -9.915987 -9.911086 -9.897476 -0.993620 -0.981844 -0.947407 -0.932144 -0.800820 -0.754245 -0.725602 -0.697014 -0.679505 -0.650603 -0.598753 -0.587097 -0.560808 -0.554133 -0.518117 -0.507323 -0.466551 -0.457499 -0.443500 -0.438863 -0.417213 -0.405216 -0.399773 -0.397537 -0.385563 -0.384745 -0.375560 -0.361708 -0.345856 -0.340388 -0.339159 -0.335214 -0.328750 -0.317641 -0.314258 -0.308235 -0.306288 -0.290428 -0.276645 -0.230311 -0.221189 -0.220063 -0.208294 -0.103307 -0.050025 -0.010051 0.013802 0.038650 0.077809 0.083637 0.092090 0.102585 0.103486 0.107979 0.122276 0.130192 0.134443 0.137919 0.146167 0.154476 0.161530 0.169068 0.169815 0.171946 0.178595 0.185540 0.190147 0.196405 0.211293 0.218067 0.221813 0.237435 0.244502 0.251017 0.265726 0.267862 0.275642 0.281010 0.290054 0.305232 0.306516 0.307306 0.323610 0.331421 0.344561 0.354159 0.363556 0.371911 0.378437 0.383260 0.393376 0.399091 0.410357 0.416817 0.426211 0.436583 0.438923 0.445354 0.458332 0.468952 0.476703 0.487978 0.501711 0.522464 0.544033 0.556690 0.562793 0.579953 0.595641 0.613235 0.623751 0.647933 0.667124 0.699291 0.716474 0.719743 0.754702 0.761795 0.768184 0.797654 0.809765 0.829016 0.844984 0.886503 0.901571 0.905663 0.929877 0.948270 0.955549 0.973410 0.977320 1.003790 1.020506 1.040092 1.049625 1.062392 1.071509 1.084718 1.094603 1.103408 1.111420 1.129600 1.141539 1.155864 1.169212 1.183330 1.199468 1.230800 1.330156 1.342621 1.385141 1.400018 1.635833 1.696274 1.733934 1.791833 22.278629 22.498812 22.558770 22.568177 22.583587 22.594815 22.629663 22.645483 22.661907 22.707575 22.719942 22.792669 41.491474 41.499624 41.548695 41.555224 29.116443 29.115833 29.117107 29.118461 15.955774 15.955794 15.954839 15.959179 15.953382 15.951600 15.953272 15.957610 15.955572 15.952770 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2.404184 2.584636 2.484635 2.412372 2.574804 2.324465 2.569544 2.532965 2.565181 2.376418 2.350930 2.582104 2.402959 2.613659 2.831669 3.038069 2.863285 2.883553 2.962698 2.794018 2.832311 2.867228 2.986247 2.913243 2.968386 2.690262 2.751971 2.673884 2.731251 2.654600 2.633970 2.714630 2.818926 2.845754 2.866964 3.045640 2.935738 2.804045 3.016950 2.968815 2.796803 2.848111 2.863854 5.040287 5.055470 5.121943 5.150296 57.412773 57.416969 57.410323 57.410160 57.411861 57.408078 57.390160 57.387932 57.375732 57.394984 57.400206 57.387103 105.849262 105.846231 105.842447 105.843748 7.620229809246D+02 PT3667.600S 2017-10-21T16:48:44.000+02:00 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.416587 -0.425508 -0.290909 -0.386558 -0.279115 -0.446922 0.460671 -0.080798 -0.553313 0.163626 0.040193 0.173649 -0.620406 0.156749 -0.550227 -0.675874 0.245654 0.218778 0.234150 0.261615 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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 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 O 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 1.13240 0.85941 0.94954 0.91585 1.28228 1.18612 0.95355 0.50784 0.42572 0.22893 1.13229 0.85943 0.94593 0.90088 1.21359 1.00350 1.23847 0.38855 0.22763 0.49799 1.13248 0.85924 0.96155 0.90085 1.29627 1.05277 1.03307 0.44844 0.23734 0.40418 1.13231 0.85943 0.94985 0.89715 0.99612 1.16222 1.29705 0.20078 0.38392 0.51931 1.17443 0.81397 0.73669 0.63934 0.87615 0.94301 0.73051 0.07853 0.20621 0.05609 1.17427 0.81423 0.72328 0.63513 0.91123 0.85279 0.90548 0.18778 0.05493 0.16976 1.17439 0.81376 0.75456 0.42885 0.91826 0.91113 0.75642 -0.13111 -0.27213 0.23419 1.17419 0.81385 0.73572 0.48514 0.89241 0.90927 0.85512 -0.01758 -0.08056 0.28991 1.17423 0.81417 0.72342 0.64740 0.87314 0.89928 0.92000 0.13613 0.13724 0.21302 1.17462 0.81373 0.78712 0.34572 0.94621 0.84591 0.66939 0.02379 0.05560 0.18057 1.17446 0.81372 0.77077 0.38088 0.95205 0.79838 0.77107 0.06884 0.03447 0.19107 1.17427 0.81393 0.74169 0.40911 0.90251 0.89071 0.83084 -0.08342 -0.12322 0.25822 1.17427 0.81402 0.74326 0.58381 0.89744 0.94981 0.80418 0.17378 0.21858 0.24394 1.17449 0.81381 0.77374 0.36761 0.85619 0.87645 0.78514 0.02292 -0.01364 0.20042 1.17424 0.81424 0.71736 0.69097 0.85735 0.94229 0.87861 0.10940 0.24627 0.10681 1.17426 0.81437 0.72591 0.68204 0.91514 0.92259 0.86046 0.21829 0.22342 0.13312 0.51828 0.23258 0.51043 0.27088 0.51116 0.25075 0.50774 0.22975 0.50522 0.24626 0.50978 0.21774 0.50812 0.21205 0.51392 0.30056 0.48789 0.17226 0.51148 0.28024 0.51062 0.26478 0.50924 0.24436 0.43273 0.18391 0.48069 0.15437 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.441640 -0.408253 -0.326194 -0.398121 -0.254948 -0.428892 0.411692 -0.057471 -0.538029 0.157348 0.044289 0.185346 -0.603086 0.142878 -0.537533 -0.669612 0.249142 0.218689 0.238091 0.262513 0.248521 0.272483 0.279829 0.185520 0.339848 0.208280 0.224601 0.246403 0.383366 0.364938 0.00000 5.43507676e-01 -3.52769023e-01 2.22797542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3815 -0.8966 0.5663 1.7416 -80.8356 -110.6902 -93.2949 -2.3148 -2.7783 -3.9383 14.1046 -15.7500 1.6454 -2.3148 -2.7783 -3.9383 49.9966 -3.0550 -11.5734 13.8797 7.8789 15.6832 -4.3166 7.3800 9.4329 10.6222 -2905.2821 -1478.2449 -279.8350 -125.2519 31.5546 19.5769 -25.0190 68.9489 4.8491 -834.6058 -579.1976 -289.4685 -40.1118 -19.6084 -17.8676 0 -765.6390983 9.683E-9 1.737E-5 10.4864285,-11.7097158,1.2232873,-1.7209708,-2.065606,-2.9280143 C01[X(C12H14O4)] 0.5435077 -0.352769 0.2227975 @ 0.000008068 0.000027982 0.000063204 -0.000043619 0.000001825 0.000000805 0.000026442 -0.000008307 -0.000007662 -0.000002422 0.000016352 -0.000046099 -0.000022717 -0.000035805 -0.000077135 0.000000881 0.000019698 0.000013040 0.000019325 0.000004346 0.000005000 0.000004959 -0.000007429 0.000001709 0.000011346 -0.000002163 0.000006542 -0.000020162 0.000004111 0.000005212 0.000001598 0.000009032 -0.000012879 -0.000016354 -0.000008190 -0.000021090 -0.000027571 0.000003753 -0.000001473 0.000028053 -0.000003798 0.000031736 0.000002952 -0.000013487 0.000020864 0.000019691 -0.000010132 -0.000015226 0.000004451 0.000004758 0.000013662 -0.000005150 0.000001449 -0.000003141 -0.000000526 -0.000006436 -0.000004002 0.000000475 -0.000000511 -0.000002757 -0.000001405 -0.000001841 -0.000003031 0.000005729 -0.000002127 0.000004991 -0.000007794 0.000002097 -0.000013976 0.000005502 0.000009361 0.000003645 0.000002055 -0.000008748 -0.000001128 -0.000020925 -0.000003479 0.000003879 0.000002400 -0.000006767 0.000004014 -0.000000940 0.000001728 0.000002731 0.000023902 0.000012597 0.000004227 0.000001754 0.000000132 0.000024338 208.12599999999992 AuxInfo=1/0/N:16,15,6,9,13,12,7,5,10,14,8,11,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:30OOO1OCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s3s8s9;s2s8;s11;s7;s4s12s13;s12;s15;s5;s6;s6;s9;s9;s13;s15;s15;s1;s16;s16;s16;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000194018 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,15,6,9,13,12,7,5,10,14,8,11,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:30OOO1OCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s3s8s9;s2s8;s11;s7;s4s12s13;s12;s15;s5;s6;s6;s9;s9;s13;s15;s15;s1;s16;s16;s16;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16593.inp" -scrdir="/scratch/" chk=000194018-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 000194018 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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| 0.000124 0.000031 0.066131 0.018546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.467290e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.3097384161 188 440 188 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 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 0 208.12599999999992 AuxInfo=1/0/N:16,15,6,9,13,12,7,5,10,14,8,11,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:30OOO1OCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s3s8s9;s2s8;s11;s7;s4s12s13;s12;s15;s5;s6;s6;s9;s9;s13;s15;s15;s1;s16;s16;s16;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.695431 0.000000 4.878034 2.512166 0.000000 5.474728 4.854646 6.432466 0.000000 1.491181 5.004543 4.258777 4.919936 0.000000 2.495074 5.141502 3.714540 6.145171 1.540888 0.000000 2.482032 3.742998 3.709864 3.675993 1.523414 2.537526 0.000000 3.390348 2.445231 2.399850 4.214428 2.559738 2.887919 1.436946 0.000000 3.107236 4.368160 2.439730 6.557126 2.550245 1.544207 2.960640 2.569662 0.000000 3.665268 2.850212 1.298181 5.673755 2.960833 2.544876 2.530455 1.459349 1.518418 0.000000 4.627027 1.374548 2.833338 3.721276 3.880243 4.311815 2.483744 1.444767 3.890066 2.504354 0.000000 5.111945 2.397964 4.253167 2.459329 4.408510 5.188096 2.885444 2.499684 5.069200 3.817528 1.419889 0.000000 3.255447 4.207348 4.851278 2.384775 2.536998 3.800437 1.397118 2.451583 4.357757 3.797879 2.832829 2.492851 0.000000 4.509532 3.671917 5.049412 1.397684 3.843349 4.941224 2.440305 2.819156 5.214040 4.278068 2.419349 1.417422 1.422411 0.000000 6.575416 2.842456 5.199703 2.969629 5.926688 6.664306 4.403921 3.889974 6.425111 5.054623 2.551981 1.518705 3.892341 2.574008 0.000000 6.991721 3.602609 5.900664 3.536109 6.654085 7.513651 5.188606 4.711971 7.157831 5.812570 3.452194 2.558354 4.639920 3.372982 1.554182 0.000000 2.044634 5.832808 5.252822 4.937304 1.102795 2.178763 2.167379 3.424691 3.503249 3.961013 4.620426 4.910518 2.685956 4.087067 6.407174 7.201133 0.000000 3.433978 5.204998 3.919848 6.179639 2.169595 1.107626 2.842160 3.123889 2.183347 2.869646 4.409375 5.234903 3.966591 5.014583 6.660788 7.701103 2.467202 0.000000 2.656879 6.195658 4.580163 7.029103 2.164675 1.104022 3.478046 3.946119 2.186108 3.492542 5.383859 6.236454 4.652053 5.893063 7.726974 8.520038 2.515200 1.785747 0.000000 4.118371 4.848261 2.577042 7.494021 3.518996 2.208917 3.953599 3.417187 1.103409 2.138895 4.605877 5.872150 5.340605 6.135986 7.148964 7.950860 4.357141 2.509586 2.587395 0.000000 2.849829 4.822282 2.900091 6.941270 2.865118 2.185098 3.402580 3.101793 1.109858 2.139796 4.372168 5.517750 4.748217 5.629192 6.854271 7.370280 3.869782 3.096560 2.477577 1.769117 0.000000 3.313200 5.299773 5.835468 2.567759 2.766489 4.184686 2.176547 3.454963 5.014622 4.701666 3.925404 3.463918 1.093420 2.171540 4.745176 5.402498 2.510647 4.355944 4.854700 6.007821 5.343319 0.000000 7.104330 2.406922 4.888875 3.983843 6.365210 6.872866 4.867463 4.068152 6.462142 5.000158 2.638081 2.137696 4.609898 3.421671 1.102853 2.176699 6.927854 6.794660 7.963884 7.044992 6.955844 5.551983 0.000000 7.165984 3.793310 6.092748 2.730893 6.423298 7.226225 4.920359 4.620470 7.171195 5.864268 3.392575 2.178709 4.177664 2.788660 1.111997 2.197783 6.739387 7.109263 8.282229 7.892875 7.678107 4.870005 1.769024 0.000000 0.991383 5.174021 4.411491 5.423472 2.041681 2.891021 2.521183 3.094364 3.002221 3.321184 4.218459 4.786172 3.344656 4.384642 6.178163 6.444464 2.850685 3.879032 3.212246 4.053450 2.545387 3.626336 6.673969 6.885383 0.000000 6.735800 4.351100 6.451336 3.056415 6.539572 7.586152 5.145028 4.955660 7.384153 6.169842 3.899952 2.838732 4.394593 3.184867 2.221309 1.106101 6.993309 7.845858 8.532349 8.276106 7.520452 4.981828 3.113175 2.603962 6.226292 0.000000 8.096570 4.337024 6.743488 4.314332 7.733835 8.559535 6.252237 5.726425 8.167766 6.775589 4.394846 3.512505 5.668798 4.340549 2.203108 1.105014 8.261546 8.697378 9.582574 8.911697 8.400737 6.398196 2.527747 2.516998 7.544038 1.790557 0.000000 6.748145 3.211384 5.348958 4.242253 6.537116 7.292062 5.142668 4.482215 6.740072 5.388762 3.285201 2.824223 4.854731 3.786272 2.192027 1.103459 7.224948 7.586943 8.271214 7.503324 6.840537 5.701426 2.505320 3.108715 6.078796 1.784179 1.786466 0.000000 5.532986 1.047765 1.550209 5.657129 4.864429 4.717204 3.844885 2.414684 3.712783 2.237730 1.951992 3.253573 4.619430 4.371272 3.879374 4.581322 5.784592 4.818908 5.715237 4.040077 4.162046 5.699691 3.431654 4.814060 4.999780 5.283159 5.327201 4.067729 0.000000 6.326447 4.844148 6.735735 0.990698 5.760473 6.902552 4.414052 4.701849 7.175118 6.138873 3.917499 2.514818 3.235771 1.981876 2.469662 2.959185 5.853673 6.901154 7.839568 8.069965 7.573933 3.544499 3.503521 2.006734 6.183960 2.538986 3.561619 3.845863 5.758523 0.000000 C12H14O4 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 0 208.12599999999992 AuxInfo=1/0/N:16,15,6,9,13,12,7,5,10,14,8,11,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:30OOO1OCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s7;s6;s3s8s9;s2s8;s11;s7;s4s12s13;s12;s15;s5;s6;s6;s9;s9;s13;s15;s15;s1;s16;s16;s16;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8312419 0.4062561 0.2961923 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= 7750 NPrTT= 39718 LenC2= 7142 LenP2D= 24063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.58D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.326568572114 -765.433499010492 -0.106930438378 -765.539720338433 -0.106221327940 -764.722284534119 0.817435804314 -765.552657163019 -0.830372628900 -765.638320432120 -0.085663269101 -765.638836947144 -0.000516515024 -765.639008852362 -0.000171905218 -765.639030616926 -0.000021764564 -765.639041769088 -0.000011152162 -765.639096704145 -0.000054935057 -765.639096796412 -0.000000092268 -765.639096827399 -0.000000030987 -765.639096968653 -0.000000141254 -765.639096978772 -0.000000010119 -765.639096979015 -0.000000000243 -765.639096979080 -0.000000000065 -765.639096979049 0.000000000030 -765.639096979 18 7.620229388908e+02 -4.033361796113e+03 1.383390021827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 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= 8.18D-15 1.08D-09 XBig12= 4.49D+02 1.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.57D+02 2.19D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 6.88D-01 5.44D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 3.31D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 4.07D-08 1.80D-05. 6 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 2.60D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 1.27D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.427 10.436 158.919 2.954 3.895 87.392 352.129 50.384 386.981 18.984 12.412 143.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1675S 2017-10-21T16:55:51.000+02:00 -18.81351 -18.78225 -18.77090 -18.76670 -10.00108 -9.99115 -9.98760 -9.96678 -9.93826 -9.92866 -9.92798 -9.91777 -9.91763 -9.91599 -9.91108 -9.89748 -0.99362 -0.98185 -0.94741 -0.93214 -0.80082 -0.75425 -0.72560 -0.69702 -0.67951 -0.65060 -0.59875 -0.58710 -0.56081 -0.55413 -0.51812 -0.50732 -0.46655 -0.45750 -0.44350 -0.43886 -0.41721 -0.40522 -0.39977 -0.39754 -0.38556 -0.38475 -0.37556 -0.36171 -0.34586 -0.34039 -0.33916 -0.33522 -0.32875 -0.31764 -0.31426 -0.30824 -0.30629 -0.29043 -0.27665 -0.23031 -0.22119 -0.22006 -0.20829 -0.10331 -0.05002 -0.01006 0.01380 0.03865 0.07781 0.08363 0.09208 0.10258 0.10348 0.10798 0.12228 0.13019 0.13444 0.13792 0.14617 0.15447 0.16153 0.16906 0.16981 0.17194 0.17859 0.18554 0.19014 0.19640 0.21129 0.21806 0.22180 0.23744 0.24449 0.25100 0.26571 0.26786 0.27564 0.28101 0.29005 0.30521 0.30652 0.30730 0.32360 0.33141 0.34455 0.35415 0.36356 0.37191 0.37843 0.38326 0.39336 0.39909 0.41034 0.41680 0.42621 0.43658 0.43892 0.44534 0.45832 0.46895 0.47670 0.48798 0.50172 0.52245 0.54403 0.55668 0.56278 0.57996 0.59564 0.61322 0.62375 0.64793 0.66712 0.69928 0.71648 0.71974 0.75470 0.76178 0.76818 0.79766 0.80976 0.82902 0.84498 0.88650 0.90157 0.90566 0.92988 0.94827 0.95554 0.97341 0.97732 1.00378 1.02050 1.04009 1.04963 1.06239 1.07150 1.08472 1.09459 1.10341 1.11142 1.12959 1.14154 1.15587 1.16919 1.18333 1.19945 1.23078 1.33015 1.34262 1.38514 1.40001 1.63583 1.69627 1.73394 1.79183 22.27863 22.49881 22.55877 22.56818 22.58358 22.59481 22.62966 22.64548 22.66191 22.70757 22.71994 22.79267 41.49147 41.49963 41.54869 41.55522 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.441653 -0.408221 -0.326197 -0.398130 -0.254877 -0.428884 0.411859 -0.057632 -0.538024 0.157335 0.044176 0.185363 -0.603078 0.142934 -0.537575 -0.669592 0.249128 0.218683 0.238082 0.262515 0.248514 0.272481 0.279840 0.185522 0.339846 0.208273 0.224600 0.246409 0.383370 0.364935 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 O C C C C C C C C C C C C -0.101807 -0.024851 -0.326197 -0.033195 -0.005749 0.027880 0.411859 -0.057632 -0.026995 0.157335 0.044176 0.185363 -0.330597 0.142934 -0.072213 0.009690 0.00000 -5.29020119e-01 -3.62256455e-01 -2.41607343e-01 1.98427242e+02 1.04358395e+01 1.58918537e+02 2.95390003e+00 3.89467018e+00 8.73923225e+01 -7.6938 0.0003 0.0007 0.0008 6.1904 11.6269 40.2304 61.3680 67.5558 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 40.1341 61.3530 67.5386 119.7464 138.6784 147.2767 193.7365 197.3543 205.3911 252.2028 269.2865 289.9555 322.7522 353.0712 362.3270 381.6571 409.6198 432.7604 481.9278 486.4600 520.6007 544.2973 572.6849 591.2102 631.6634 646.5771 688.8099 713.3955 761.5554 775.7211 792.8538 841.4573 867.9576 888.9187 928.3089 967.9290 995.6669 998.8204 1008.1050 1033.9434 1062.3470 1101.3731 1113.7895 1129.0669 1142.1591 1164.1022 1192.0044 1211.1698 1221.6816 1253.9508 1283.0970 1302.6066 1321.5668 1327.1330 1338.7885 1357.6535 1368.3104 1380.8085 1393.0476 1422.3293 1432.8144 1442.3442 1454.0657 1459.2191 1471.9859 1482.5025 1491.0292 1572.6182 1582.0479 1638.1334 2599.7143 2946.3501 2978.6030 2982.2039 3000.1628 3054.9332 3059.1086 3068.9187 3072.6282 3079.6067 3094.0331 3168.6906 3556.6441 3561.6520 2.6675 5.0940 3.9176 6.5040 2.7323 2.2354 1.4708 1.6290 2.3934 3.6261 4.3955 4.9184 2.8136 3.0243 4.7113 5.1710 1.4555 2.8239 3.6209 4.9620 5.6911 3.8054 6.1599 4.5044 3.7499 3.9266 6.5571 3.2603 1.5836 4.9074 2.0752 3.8463 1.5590 2.3835 2.7037 2.3775 1.0682 3.4066 2.3029 2.2340 2.0117 1.9114 2.4852 2.2473 1.4523 1.3067 1.4795 1.3857 1.5377 1.2709 2.6032 1.5020 1.5765 1.8656 2.1212 1.2207 2.0538 3.2268 1.2043 4.2433 3.0494 1.1900 1.3267 2.4691 1.0469 1.0734 1.1124 3.3878 7.1970 3.8153 1.0760 1.0706 1.0672 1.0364 1.0630 1.0871 1.0922 1.0926 1.1003 1.0973 1.1002 1.0925 1.0666 1.0651 0.0025 0.0113 0.0105 0.0549 0.0310 0.0286 0.0325 0.0374 0.0595 0.1359 0.1878 0.2436 0.1727 0.2221 0.3644 0.4438 0.1439 0.3116 0.4955 0.6918 0.9088 0.6642 1.1903 0.9276 0.8815 0.9672 1.8330 0.9776 0.5411 1.7399 0.7686 1.6045 0.6920 1.1097 1.3727 1.3124 0.6240 2.0024 1.3789 1.4071 1.3377 1.3660 1.8164 1.6879 1.1162 1.0433 1.2386 1.1977 1.3522 1.1774 2.5251 1.5016 1.6223 1.9360 2.2400 1.3257 2.2656 3.6248 1.3770 5.0577 3.6884 1.4586 1.6527 3.0976 1.3365 1.3900 1.4571 4.9365 10.6131 6.0322 4.2847 5.4757 5.5788 5.4307 5.6371 5.9774 6.0219 6.0628 6.1204 6.1314 6.2055 6.4627 7.9492 7.9605 0.0731 2.9823 1.4234 8.3053 14.0803 56.3739 11.5765 3.0536 11.7210 3.5442 2.1864 19.3694 4.8129 0.8975 7.9507 3.3781 94.0732 26.4302 8.0656 2.2381 2.6577 30.1266 3.8079 8.0874 3.4832 3.7881 9.3760 8.9663 7.3641 2.9906 17.4545 35.7576 20.1245 23.2698 19.5816 18.5616 123.0674 0.3185 23.5730 26.3225 14.1646 11.1190 71.9957 12.9372 247.2942 10.8032 19.3569 42.6641 54.8133 30.2028 15.6294 1.7478 8.0655 3.0722 95.5566 76.3054 115.8436 208.5447 10.5729 35.4676 76.7367 8.9484 26.4962 61.2813 7.4446 3.2309 34.8748 2.1718 184.2547 265.3768 348.7873 45.7203 7.6840 35.6960 25.6827 26.8730 4.2944 21.8845 19.8060 40.1745 24.6247 0.7636 9.2774 53.3681 8 8 8 8 6 6 6 6 6 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