Gaussian 09 GINC-KIMIK2111 CBGUSER 000147801 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:11,18,16,14,15,12,13,8,10,6,17,7,5,9,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1N2NC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;;s5;s5s6;s3s4s6;s3s5;s6;s7;s7;s12;s13;s14s15;s1s2;s17;s8;s10;s11;s11;s11;s12;s13;s14;s15;s4;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8597.inp" -scrdir="/scratch/" chk=000147801.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000147801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 4 17 17 9 10 9 28 7 8 10 8 9 11 12 13 19 20 21 22 23 14 24 15 25 16 26 16 27 29 18 30 31 32 1.3743 1.3653 1.224 1.3518 1.352 1.4174 1.0139 1.447 1.389 1.3841 1.3905 1.3856 1.4909 1.395 1.395 1.0878 1.0862 1.095 1.0952 1.0956 1.3948 1.0874 1.3948 1.0874 1.3946 1.0861 1.395 1.0861 1.0861 1.4988 1.0929 1.0938 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 9 7 7 8 8 8 9 5 5 12 5 5 6 3 3 4 3 3 5 6 6 6 21 21 22 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 1 2 17 17 17 30 30 31 1 3 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 16 16 16 17 17 17 18 18 18 18 18 18 17 10 9 28 28 8 10 10 9 11 11 12 13 13 6 19 19 4 6 6 5 20 20 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 29 29 2 18 18 30 31 32 31 32 32 111.4929 116.3666 122.1106 117.3715 118.2426 120.9551 120.9318 118.1131 117.9074 119.6003 122.4923 119.9888 120.0114 119.9998 119.6326 120.1665 120.2009 117.8425 124.0446 118.1129 123.9358 114.4008 121.6634 110.4542 110.7578 111.7378 109.3559 107.4466 106.9592 119.998 120.9446 119.0574 119.9922 120.951 119.0568 120.0045 120.0071 119.9884 120.0038 120.0089 119.9873 120.0018 120.0099 119.9883 126.6154 109.3972 123.9873 109.8338 109.3599 109.8402 108.5659 110.6537 108.5532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 4 4 10 10 9 9 1 1 28 28 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 8 8 11 11 8 8 8 9 9 9 5 5 13 13 5 5 12 12 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 27 1 1 1 2 2 2 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 4 4 17 17 9 9 10 10 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 9 28 2 18 4 6 5 20 3 6 3 6 12 13 12 13 6 19 6 19 3 20 3 20 5 19 5 19 3 4 3 4 21 22 23 21 22 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 29 15 29 14 29 14 29 30 31 32 30 31 32 179.9973 -17.4487 -0.089 179.9952 -179.9811 0.0071 -0.0061 179.9944 21.1359 -158.8531 -141.2731 38.7379 -89.9711 90.0006 90.0324 -89.9959 -179.994 0.0669 0.0025 -179.9365 179.9981 -0.0025 0.0015 -179.9991 -0.0017 179.9374 -179.9768 -0.0378 -0.0034 179.9848 179.971 -0.0408 113.4737 -125.2169 -6.0772 -66.5002 54.8091 173.9488 179.9912 -0.0197 0.0195 -179.9914 -179.9787 0.011 -0.007 179.9827 -0.0215 179.9915 179.9892 0.0021 -0.0035 179.9994 -179.9934 0.0094 0.011 -179.9887 179.998 -0.0016 0.0015 -179.9989 179.9987 -0.0017 61.1959 -179.7592 -60.726 -118.7226 0.3222 119.3555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9316 NPrTT= 48006 LenC2= 7941 LenP2D= 25893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.01D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00268 0.00392 0.00585 0.00675 0.01680 0.01915 0.01967 0.02015 0.02150 0.02152 0.02158 0.02158 0.02159 0.02162 0.02166 0.02192 0.02205 0.02269 0.02321 0.02371 0.02528 0.02967 0.03853 0.04239 0.06512 0.06999 0.07198 0.07304 0.12427 0.13717 0.15096 0.15893 0.15986 0.15993 0.16000 0.16004 0.16008 0.16048 0.16124 0.16356 0.16437 0.16794 0.21209 0.21981 0.22184 0.22411 0.23109 0.23235 0.23705 0.24330 0.24784 0.25063 0.25099 0.25354 0.26910 0.28494 0.32756 0.33534 0.33868 0.34028 0.34200 0.34318 0.34429 0.34589 0.35011 0.35087 0.35121 0.35213 0.35241 0.35267 0.35467 0.36707 0.37916 0.41399 0.42171 0.43210 0.43432 0.44461 0.45578 0.46402 0.46489 0.46734 0.47413 0.47888 0.48571 0.51244 0.53896 0.55562 0.75990 RFO step: Lambda=-8.41705319D-08. 1 2 0.00077768 0.00000074 0.00000057 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.76569 2.67355 2.36922 2.56656 2.57235 2.67210 1.95706 2.80938 2.69341 2.68062 2.65617 2.71407 2.86165 2.68960 2.68957 2.07181 2.07141 2.09649 2.09200 2.08364 2.66636 2.07086 2.66637 2.07160 2.67262 2.07085 2.67301 2.07092 2.07032 2.84558 2.08672 2.08446 2.07792 1.95438 2.05498 2.00081 1.89714 2.07804 2.13348 2.12330 2.02637 2.03133 2.13665 2.11520 2.11012 2.11265 2.06042 2.12406 2.08872 2.07010 2.08008 2.15928 2.04152 2.17015 2.00875 2.10398 1.95522 1.94225 1.93712 1.87031 1.87082 1.88451 2.11156 2.08606 2.08517 2.11196 2.08695 2.08379 2.09992 2.08867 2.09453 2.09945 2.08931 2.09437 2.08304 2.10028 2.09986 2.12639 1.91754 2.23908 1.91079 1.90672 1.93880 1.87848 1.90989 1.91814 -2.42521 -0.05145 0.04398 -3.07872 -3.07873 -0.01234 -0.00606 3.10907 -0.27136 2.94041 -2.56081 0.65096 -2.56440 0.57747 0.58555 -2.55577 -3.14147 0.02723 -0.00780 -3.12229 -3.13367 0.03576 0.01579 -3.09797 -0.00822 3.10654 3.13648 -0.03194 0.01920 3.08713 -3.12546 -0.05753 2.07207 -2.11768 -0.01848 -1.06627 1.02716 3.12636 -3.13542 0.03656 0.00591 -3.10529 -3.14156 0.03380 0.00030 -3.10752 -0.00772 -3.13641 3.10350 -0.02518 -0.00475 -3.13422 3.10314 -0.02633 0.00317 -3.13808 3.13181 -0.00943 0.00300 -3.13894 3.13243 -0.00951 2.00680 -2.22335 -0.10446 -1.11434 0.93870 3.05758 -0.00013 0.00003 -0.00004 0.00002 0.00003 -0.00002 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0.00041 0.00026 0.00049 0.00034 -0.00011 -0.00009 -0.00011 -0.00008 0.00003 0.00000 0.00003 0.00000 -0.00009 -0.00008 -0.00009 -0.00008 0.00007 0.00010 -0.00003 0.00000 -0.00013 0.00003 -0.00003 0.00013 0.00009 0.00016 0.00010 -0.00001 0.00006 0.00000 -0.00003 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00004 -0.00002 0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00005 0.00000 -0.00001 0.00006 0.00005 -0.00002 -0.00002 0.00003 0.00004 -0.00122 -0.00147 -0.00084 -0.00042 -0.00067 -0.00004 -0.00030 0.00011 -0.00008 0.00000 0.00008 -0.00006 0.00000 0.00002 0.00003 -0.00006 0.00000 0.00005 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00007 -0.00001 -0.00002 0.00004 0.00000 0.00008 0.00006 0.00016 -0.00008 0.00007 0.00002 0.00000 0.00006 -0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00008 0.00008 0.00003 -0.00002 -0.00005 -0.00001 -0.00005 0.00006 0.00001 0.00002 0.00003 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0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00019 -0.00008 -0.00006 0.00014 0.00000 0.00017 0.00010 -0.00007 -0.00013 0.00009 0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00008 0.00009 0.00001 0.00001 -0.00005 -0.00003 -0.00006 0.00009 0.00003 0.00001 0.00004 0.00009 -0.00004 -0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00011 -0.00004 0.00013 -0.00008 0.00030 -0.00004 -0.00062 -0.00017 0.00059 0.00179 0.00194 -0.00037 0.00042 0.00029 -0.00017 0.00005 0.00016 0.00052 0.00094 0.00024 0.00067 -0.00007 -0.00020 -0.00013 -0.00026 -0.00013 -0.00012 -0.00007 -0.00006 0.00013 0.00001 0.00007 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00017 -0.00028 0.00017 -0.00028 -0.00054 -0.00040 -0.00053 -0.00054 -0.00040 -0.00054 -0.00008 -0.00012 0.00004 0.00001 0.00012 0.00004 -0.00001 -0.00008 -0.00005 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00005 0.00002 0.00004 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00114 -0.00176 -0.00085 -0.00028 -0.00091 0.00001 2.76525 2.67370 2.36919 2.56654 2.57244 2.67207 1.95705 2.80938 2.69344 2.68053 2.65615 2.71407 2.86167 2.68957 2.68952 2.07181 2.07142 2.09647 2.09201 2.08365 2.66638 2.07087 2.66641 2.07160 2.67265 2.07085 2.67301 2.07092 2.07032 2.84546 2.08691 2.08438 2.07786 1.95451 2.05498 2.00098 1.89724 2.07796 2.13336 2.12339 2.02641 2.03132 2.13668 2.11518 2.11010 2.11264 2.06045 2.12405 2.08864 2.07019 2.08009 2.15929 2.04147 2.17012 2.00870 2.10407 1.95525 1.94226 1.93716 1.87040 1.87078 1.88438 2.11157 2.08606 2.08516 2.11195 2.08697 2.08379 2.09990 2.08868 2.09453 2.09945 2.08930 2.09437 2.08303 2.10029 2.09987 2.12627 1.91751 2.23921 1.91071 1.90702 1.93876 1.87786 1.90972 1.91873 -2.42342 -0.04950 0.04361 -3.07830 -3.07844 -0.01251 -0.00601 3.10922 -0.27084 2.94135 -2.56056 0.65163 -2.56446 0.57727 0.58542 -2.55602 3.14159 0.02711 -0.00787 -3.12235 -3.13354 0.03577 0.01586 -3.09801 -0.00827 3.10649 3.13643 -0.03200 0.01937 3.08685 -3.12529 -0.05781 2.07153 -2.11808 -0.01902 -1.06681 1.02676 3.12583 -3.13550 0.03645 0.00596 -3.10529 -3.14144 0.03385 0.00030 -3.10761 -0.00777 -3.13643 3.10349 -0.02518 -0.00477 -3.13425 3.10319 -0.02629 0.00319 -3.13804 3.13181 -0.00941 0.00302 -3.13895 3.13246 -0.00951 2.00566 -2.22511 -0.10532 -1.11462 0.93779 3.05759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000016 0.005725 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.519992e-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 R33 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 4 17 17 9 10 9 28 7 8 10 8 9 11 12 13 19 20 21 22 23 14 24 15 25 16 26 16 27 29 18 30 31 32 1.4635 1.4148 1.2537 1.3582 1.3612 1.414 1.0356 1.4867 1.4253 1.4185 1.4056 1.4362 1.5143 1.4233 1.4233 1.0964 1.0961 1.1094 1.107 1.1026 1.411 1.0959 1.411 1.0962 1.4143 1.0958 1.4145 1.0959 1.0956 1.5058 1.1042 1.103 1.0996 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 1 1 9 7 7 8 8 8 9 5 5 12 5 5 6 3 3 4 3 3 5 6 6 6 21 21 22 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 1 2 17 17 17 30 30 31 1 3 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 16 16 16 17 17 17 18 18 18 18 18 18 17 10 9 28 28 8 10 10 9 11 11 12 13 13 6 19 19 4 6 6 5 20 20 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 29 29 2 18 18 30 31 32 31 32 32 111.9775 117.7416 114.6377 108.6978 119.0629 122.2396 121.6562 116.1026 116.3867 122.4212 121.1919 120.9007 121.0457 118.0536 121.6995 119.6749 118.6079 119.18 123.7177 116.9704 124.3405 115.093 120.5491 112.026 111.2825 110.9889 107.1607 107.19 107.9745 120.9836 119.5223 119.4714 121.0061 119.5736 119.3924 120.3163 119.6718 120.0078 120.2895 119.7084 119.9984 119.3493 120.3374 120.3133 121.8329 109.867 128.2896 109.4803 109.2471 111.0851 107.6289 109.4288 109.9014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 4 4 10 10 9 9 1 1 28 28 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 8 8 11 11 8 8 8 9 9 9 5 5 13 13 5 5 12 12 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 27 1 1 1 2 2 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 4 4 17 17 9 9 10 10 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 9 28 2 18 4 6 5 20 3 6 3 6 12 13 12 13 6 19 6 19 3 20 3 20 5 19 5 19 3 4 3 4 21 22 23 21 22 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 29 15 29 14 29 14 29 30 31 32 30 31 -138.9542 -2.9478 2.5196 -176.3979 -176.3985 -0.707 -0.3471 178.1363 -15.5475 168.4731 -146.7234 37.2972 -146.9291 33.0866 33.5496 -146.4347 180.0068 1.5599 -0.447 -178.8939 -179.5462 2.0487 0.9048 -177.5004 -0.4711 177.9919 179.7069 -1.8301 1.0999 176.8793 -179.0758 -3.2964 118.7209 -121.3343 -1.059 -61.0926 58.8522 179.1274 -179.6461 2.095 0.3387 -177.9203 -179.998 1.9367 0.0173 -178.048 -0.4423 -179.7028 177.8175 -1.443 -0.2719 -179.5775 177.7968 -1.5087 0.1816 -179.7985 179.4395 -0.5405 0.1717 -179.8482 179.4752 -0.5447 114.9812 -127.3883 -5.9854 -63.847 53.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:11,18,16,14,15,12,13,8,10,6,17,7,5,9,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1N2NC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;;s5;s5s6;s3s4s6;s3s5;s6;s7;s7;s12;s13;s14s15;s1s2;s17;s8;s10;s11;s11;s11;s12;s13;s14;s15;s4;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314256 0.000000 2.812912 4.855755 0.000000 1.374278 2.615709 2.371972 0.000000 5.012343 6.754601 2.415218 4.143214 0.000000 3.653358 4.795344 2.417616 2.404145 2.402626 0.000000 6.421214 8.201532 3.727381 5.589767 1.446987 3.735892 0.000000 4.800612 6.158804 2.795367 3.668571 1.389018 1.390455 2.467951 0.000000 2.443037 4.030723 1.351845 1.417384 2.725833 1.385650 4.172412 2.378431 0.000000 4.152733 6.156407 1.352019 3.592913 1.384146 2.728765 2.463457 2.378476 2.297579 0.000000 4.179340 4.592220 3.783705 2.854423 3.766286 1.490874 4.958464 2.490776 2.522341 4.219632 0.000000 7.277853 8.971712 4.553454 6.402068 2.461214 4.566661 1.394980 3.324074 5.017270 3.320573 5.705211 0.000000 7.137108 8.989528 4.553576 6.402206 2.461477 4.567110 1.394960 3.324591 5.017541 3.320593 5.705994 2.416156 0.000000 8.625821 10.356699 5.866284 7.776088 3.739687 5.886642 2.416008 4.579279 6.379772 4.575923 6.963071 1.394814 2.789819 0.000000 8.507402 10.372085 5.866373 7.776150 3.739780 5.886876 2.415893 4.579516 6.379927 4.575936 6.963564 2.789672 1.394782 2.415912 0.000000 9.171112 10.991135 6.422893 8.379039 4.236661 6.446124 2.789674 5.092209 6.961788 5.088779 7.513616 2.415789 2.416063 1.394636 1.394994 0.000000 1.365308 1.224017 4.148618 2.264424 6.283233 4.644232 7.712830 5.916241 3.607142 5.491349 4.807813 8.537215 8.443505 9.903599 9.822917 10.482562 0.000000 2.338761 2.407447 5.011153 3.584718 7.309692 5.945985 8.689963 7.131645 4.781154 6.337678 6.240924 9.541729 9.337555 10.873950 10.695264 11.398040 1.498826 0.000000 5.759032 6.910301 3.883194 4.553744 2.152058 2.153714 2.696733 1.087828 3.372585 3.371738 2.697690 3.390370 3.391761 4.466431 4.467293 4.917255 6.794092 8.069450 0.000000 4.742107 6.884059 2.054541 4.425047 2.161962 3.813674 2.716617 3.380393 3.256846 1.086192 5.304328 3.411983 3.411746 4.490010 4.489888 4.941585 6.093298 6.744195 4.295382 0.000000 4.261769 4.300339 4.156090 2.925752 4.370533 2.136065 5.575563 3.171410 2.883690 4.714136 1.095017 6.126906 6.488156 7.416213 7.717175 8.124460 4.703074 6.191865 3.388206 5.773058 0.000000 3.923748 4.130143 4.108313 2.775536 4.425246 2.139964 5.659279 3.243737 2.813760 4.719046 1.095166 6.557195 6.242060 7.803948 7.540980 8.236256 4.390908 5.778552 3.504588 5.776117 1.787003 0.000000 5.247344 5.628487 4.568061 3.932215 3.978860 2.152422 4.931923 2.593189 3.426668 4.738337 1.095596 5.623637 5.578192 6.761645 6.723715 7.246408 5.885150 7.310977 2.334822 5.813539 1.766004 1.760594 0.000000 7.061458 8.628196 4.446336 6.150242 2.696527 4.454690 2.165306 3.392324 4.848526 3.389491 5.543320 1.087437 3.407909 2.145082 3.877003 3.394797 8.257448 9.299397 3.536343 3.554246 5.775002 6.482306 5.541200 0.000000 6.800078 8.661400 4.446722 6.150635 2.697064 4.455599 2.165333 3.393293 4.849160 3.389688 5.544815 3.407929 1.087411 3.877123 2.145024 3.395073 8.083594 8.921545 3.538730 3.554014 6.441622 5.900316 5.458521 4.317362 0.000000 9.367654 11.035011 6.629469 8.500779 4.613216 6.650875 3.400312 5.389011 7.138453 5.386018 7.674382 2.154149 3.875921 1.086101 3.400094 2.153789 10.617119 11.599358 5.239025 5.261942 8.014733 8.582197 7.457649 2.466154 4.963214 0.000000 9.173154 11.060823 6.629717 8.501012 4.613452 6.651372 3.400235 5.389489 7.138826 5.386133 7.675315 3.875778 2.154143 3.400034 1.086106 2.154104 10.483097 11.300142 5.240448 5.261829 8.505223 8.153499 7.396539 4.963099 2.466131 4.296851 0.000000 2.048905 2.246710 3.207222 1.013943 4.707507 2.663009 6.138586 4.013939 2.096948 4.337964 2.635563 6.838660 7.033512 8.224244 8.386878 8.911998 2.391838 3.864460 4.754969 5.225608 2.366475 2.586969 3.721687 6.482079 6.844624 8.883896 9.150462 0.000000 10.247571 12.077255 7.491041 9.465084 5.322798 7.517067 3.875811 6.153430 8.047865 6.150191 8.548194 3.400128 3.400224 2.154048 2.154141 1.086137 11.563522 12.462133 5.913682 5.938271 9.154929 9.272909 8.227648 4.289169 4.289215 2.480727 2.480715 9.994266 0.000000 2.614629 3.100340 5.094837 3.896872 7.331532 6.097941 8.666839 7.211849 4.950226 6.353527 6.455366 9.634412 9.160542 10.923622 10.508107 11.319262 2.133657 1.092903 8.147787 6.712073 6.583992 5.893119 7.481034 9.513492 8.636836 11.718523 11.022164 4.354117 12.368271 0.000000 3.277214 2.545737 6.027744 4.384090 8.288950 6.761552 9.690971 8.013459 5.681266 7.367567 6.874125 10.524462 10.357653 11.873252 11.725661 12.423280 2.128370 1.093845 8.905264 7.809222 6.729073 6.347472 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4.554619 3.837699 2.862956 3.873546 1.514322 5.109207 2.559528 2.570738 4.302590 0.000000 7.045460 8.656903 4.380117 6.523956 2.531627 4.956631 1.423275 3.778935 5.136020 3.043890 6.302656 0.000000 7.492468 8.931671 4.939890 6.555187 2.533424 4.439999 1.423257 3.059949 5.180952 3.767038 5.446079 2.440639 0.000000 8.451483 10.058450 5.775998 7.916883 3.829207 6.240798 2.466614 4.969268 6.519978 4.427830 7.512821 1.410977 2.819380 0.000000 8.828347 10.295272 6.212371 7.942869 3.830584 5.838031 2.466880 4.445895 6.555620 4.954258 6.808511 2.819845 1.410984 2.441729 0.000000 9.259647 10.811164 6.571359 8.549346 4.344235 6.619458 2.857580 5.246382 7.136862 5.228601 7.738394 2.450643 2.450499 1.414290 1.414495 0.000000 1.414780 1.253737 3.993204 2.386077 6.194547 4.670500 7.636522 5.876514 3.547670 5.321676 4.925710 8.195150 8.680328 9.604173 10.021536 10.442976 0.000000 2.391041 2.485753 4.853416 3.715630 7.215285 6.003146 8.594146 7.109660 4.744916 6.148434 6.396282 8.977239 9.737883 10.364223 11.030305 11.320284 1.505818 0.000000 5.816087 6.726814 3.914013 4.580841 2.186480 2.157168 2.778089 1.096355 3.414057 3.417005 2.760765 4.084915 2.807126 5.065135 4.102248 5.079724 6.778627 8.076175 0.000000 4.635414 6.610074 2.078471 4.466919 2.189605 3.883800 2.774854 3.423139 3.295278 1.096142 5.396331 2.802689 4.077897 4.091806 5.053800 5.066753 5.891266 6.496946 4.349786 0.000000 4.206436 3.932724 4.209321 2.898746 4.524871 2.187252 5.786232 3.292706 2.914956 4.821886 1.109415 6.856335 6.245348 8.096165 7.583461 8.421984 4.524665 6.018443 3.516158 5.895184 0.000000 4.249252 4.500115 4.177478 2.814073 4.521124 2.176162 5.790345 3.297310 2.887543 4.799358 1.107041 7.027322 6.066997 8.245019 7.442598 8.433459 4.860865 6.314915 3.549564 5.859189 1.783561 0.000000 5.390904 5.585300 4.631532 3.950440 4.090409 2.169117 5.089420 2.667556 3.483878 4.832916 1.102614 6.358365 5.162684 7.438228 6.443608 7.482242 6.011765 7.485327 2.407194 5.918450 1.780338 1.787361 0.000000 6.565104 8.200581 4.007882 6.245997 2.745996 5.021702 2.182595 4.058215 4.932059 2.778689 6.439721 1.095851 3.436784 2.170989 3.915265 3.438847 7.658906 8.312422 4.572930 2.323411 6.870600 7.172088 6.655178 0.000000 7.389828 8.718954 5.027214 6.303553 2.749966 4.082134 2.183457 2.793471 5.015359 4.051315 4.871231 3.437522 1.096241 3.915171 2.170461 3.438622 8.560151 9.716525 2.321527 4.568512 5.765437 5.397088 4.472031 4.348847 0.000000 9.031450 10.660316 6.409147 8.633737 4.703404 7.116772 3.454625 5.907141 7.267783 5.095049 8.429946 2.173148 3.915188 1.095845 3.436995 2.179747 10.147617 10.792233 6.067117 4.587563 8.947239 9.182295 8.407716 2.492717 5.011009 0.000000 9.650920 11.057379 7.096907 8.676059 4.705563 6.481902 3.455093 5.113613 7.324703 5.893082 7.291192 3.915697 2.173583 3.436938 1.095883 2.179864 10.842615 11.909030 4.598187 6.054988 8.113218 7.869833 6.795697 5.011141 2.492240 4.346066 0.000000 2.046038 2.078487 3.266964 1.035630 4.804822 2.685399 6.277821 4.056918 2.120067 4.413838 2.601663 7.154322 7.067852 8.534947 8.462046 9.122130 2.349180 3.839821 4.788221 5.320417 2.292335 2.566365 3.689265 6.901605 6.748751 9.269857 9.151684 0.000000 10.342868 11.897570 7.648942 9.644750 5.439801 7.699842 3.953146 6.317852 8.232316 6.299430 8.784323 3.444236 3.444007 2.183050 2.182977 1.095566 11.525627 12.381206 6.088404 6.073962 9.466743 9.479844 8.476333 4.343346 4.342801 2.515720 2.515393 10.214589 0.000000 3.093467 2.859446 5.704888 4.315198 8.079046 6.708156 9.487736 7.892768 5.495119 7.034420 6.948521 9.940196 10.574969 11.332503 11.894069 12.246159 2.143797 1.104245 8.834997 7.404417 6.572679 6.713155 8.043398 9.313795 10.480704 11.791255 12.736677 4.358422 13.314811 0.000000 3.171954 2.800848 5.409391 4.407075 7.673391 6.530401 9.007387 7.588719 5.331434 6.630646 6.910911 9.288093 10.204902 10.655227 11.463411 11.674645 2.139924 1.103050 8.528210 6.946545 6.400477 6.959540 7.966246 8.551906 10.248644 11.014846 12.375834 4.403718 12.719229 1.781529 0.000000 2.404690 3.347555 4.502096 3.864309 6.936194 6.059184 8.247711 7.032926 4.685704 5.734613 6.680579 8.531771 9.439132 9.890135 10.684035 10.893983 2.160541 1.099591 8.064241 5.922993 6.454727 6.614201 7.765944 7.824769 9.493341 10.265560 11.593699 4.258654 11.934412 1.798955 1.803211 0.000000 1.1980737 0.1612200 0.1456373 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= 196 197 197 197 197 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9316 NPrTT= 48006 LenC2= 7932 LenP2D= 25762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.70D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.395026454381 -800.338016894690 0.057009559692 -800.597832632990 -0.259815738300 -800.607951707762 -0.010119074772 -800.730255569688 -0.122303861926 -800.736263371151 -0.006007801462 -800.737027005011 -0.000763633861 -800.737279191763 -0.000252186751 -800.737291660209 -0.000012468446 -800.737304096743 -0.000012436533 -800.737303378864 0.000000717878 -800.737304496999 -0.000001118135 -800.737304527763 -0.000000030764 -800.737304580294 -0.000000052531 -800.737304583029 -0.000000002735 -800.737304583237 -0.000000000208 -800.737304583240 -0.000000000003 -800.737304583 17 7.981635585784e+02 -4.252249116520e+03 1.460636579868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06309074e-01 -3.50317882e-01 1.19337698e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005934295 0.026359555 -0.000897670 0.001353616 -0.045715742 -0.012263741 0.003399846 0.006909352 0.000131844 -0.051065573 -0.041868512 -0.001733257 -0.002525016 -0.001895727 -0.000206095 -0.010652907 -0.031576788 0.004613048 -0.004465721 0.001611658 -0.000184216 0.000963201 -0.008362292 -0.000635392 0.038037759 0.032856275 -0.003842865 0.012683485 0.021336438 -0.001657102 0.002901389 -0.004640975 0.003448153 -0.003465936 -0.001828169 -0.012486626 -0.002581777 0.002208234 0.012673630 -0.006391150 -0.001013134 -0.009341876 -0.005848597 0.001965382 0.009367792 -0.013780185 0.001327832 0.000523646 0.031245951 0.039883081 0.010589690 0.003813566 0.001950989 0.000353015 -0.002203890 -0.003975443 0.001257209 -0.005409124 0.005203933 -0.000455428 0.006866705 -0.005571050 -0.004600947 0.008114086 -0.000738225 0.002650597 -0.004008224 -0.002684603 -0.000484404 0.005129397 -0.000903148 -0.003536362 0.005403119 0.000190273 0.003265177 -0.003540287 -0.000549231 -0.005682096 -0.003134813 0.001273338 0.005788604 0.013034235 -0.004778774 0.000300288 -0.006754036 0.000674885 0.000110872 -0.002114186 0.006952204 0.004216787 0.003134330 -0.002568725 -0.000439374 -0.002204968 0.007967110 -0.000842899 0.051065573 0.012974859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.768428944262 -800.768492029346 -0.000063085084 -800.768587191277 -0.000095161932 -800.768585105435 0.000002085843 -800.768587716924 -0.000002611489 -800.768587694672 0.000000022251 -800.768587758740 -0.000000064068 -800.768587763074 -0.000000004334 -800.768587763401 -0.000000000327 -800.768587763503 -0.000000000102 -800.768587763522 -0.000000000019 -800.768587764 11 7.969075911946e+02 -4.221604331334e+03 1.446085915661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850740 -18.781498 -14.071413 -13.996005 -10.046372 -9.980779 -9.933461 -9.930756 -9.921668 -9.921611 -9.920002 -9.919249 -9.909247 -9.908779 -9.908512 -9.908023 -9.907975 -9.907262 -1.049110 -0.964136 -0.880418 -0.811237 -0.782089 -0.747643 -0.718448 -0.693677 -0.677165 -0.660345 -0.640444 -0.586281 -0.575836 -0.554253 -0.535366 -0.528391 -0.500258 -0.471043 -0.456974 -0.447466 -0.433839 -0.423372 -0.414787 -0.401202 -0.397606 -0.395064 -0.385794 -0.376323 -0.375146 -0.369766 -0.366073 -0.354333 -0.348517 -0.345921 -0.335835 -0.330017 -0.311104 -0.308364 -0.300848 -0.270769 -0.254301 -0.248243 -0.228752 -0.227944 -0.205005 -0.185929 -0.067548 -0.057935 -0.054412 -0.039505 -0.018672 -0.004862 0.062615 0.078099 0.091527 0.093381 0.098168 0.108110 0.113062 0.121776 0.129784 0.131048 0.132811 0.139610 0.142258 0.148782 0.155648 0.164708 0.167437 0.174576 0.183708 0.192522 0.205476 0.213551 0.215533 0.224083 0.227696 0.239961 0.246865 0.248337 0.255046 0.258916 0.264329 0.272456 0.275798 0.282653 0.292709 0.298698 0.309944 0.322520 0.325420 0.331488 0.343352 0.345340 0.354247 0.358158 0.370657 0.373239 0.377045 0.378077 0.388520 0.391292 0.397392 0.405442 0.407071 0.416939 0.421094 0.431873 0.444968 0.464509 0.466498 0.473366 0.487086 0.489712 0.499863 0.506630 0.523547 0.534947 0.550204 0.573371 0.590156 0.597300 0.605030 0.614611 0.619927 0.632463 0.643753 0.648053 0.665520 0.667816 0.684763 0.691016 0.709723 0.745040 0.763716 0.773123 0.797163 0.824280 0.849675 0.861500 0.873902 0.899403 0.913228 0.928312 0.936469 0.943845 0.958019 0.991079 1.019411 1.028505 1.039762 1.046503 1.050094 1.073976 1.082294 1.103598 1.121935 1.129353 1.140231 1.171767 1.201775 1.213226 1.252803 1.279016 1.306987 1.314258 1.337121 1.414514 1.481710 1.512253 1.608948 1.679528 22.282333 22.337218 22.431219 22.518832 22.553114 22.590495 22.599655 22.606354 22.619372 22.639940 22.677190 22.710757 22.758635 22.781814 31.457048 31.560530 41.462995 41.490845 29.115653 29.117473 22.046579 22.045749 15.957754 15.955052 15.954349 15.954986 15.955040 15.954452 15.953477 15.953602 15.955694 15.955636 15.955926 15.955815 15.955127 15.954652 2.437955 2.748745 1.925680 2.047038 1.526847 1.630622 1.603984 1.587774 1.597894 1.684475 1.578545 1.679491 1.589851 1.591028 1.662531 1.597196 1.424250 1.071314 1.852493 1.484634 1.357902 1.442136 1.823457 1.174819 1.419920 1.181510 1.350183 1.229295 1.236402 1.304024 1.260224 1.277719 1.458363 2.137439 1.510077 1.123005 1.711092 1.490116 1.407778 1.578501 2.400780 1.438865 1.150392 1.392311 1.925221 1.652902 1.859732 1.870211 1.691422 1.396066 2.511177 2.239242 1.516780 1.797804 1.241109 1.509506 1.185596 1.469364 1.498608 1.629762 1.155468 1.116375 1.318047 1.138410 1.217747 1.332408 1.304913 1.130620 1.160589 1.598372 1.566983 1.478091 1.522649 1.047254 1.284131 1.491806 1.278691 1.206380 1.194970 1.388272 1.678350 1.749894 1.223984 1.358594 1.492414 1.787572 1.562478 1.598296 1.566805 1.379134 1.480170 1.865933 1.606079 1.527937 1.949264 1.537398 1.796957 1.642954 2.125998 1.915721 1.868718 2.149391 2.274631 2.067513 1.707592 2.355998 1.713224 2.057544 1.825550 2.342808 2.613172 1.913770 2.314439 1.775367 2.372483 1.632901 2.057206 1.909305 1.996054 2.362674 2.773970 2.552762 2.503521 2.561636 2.564374 3.333842 2.218805 2.194026 2.208646 1.873497 2.347503 2.297112 2.350197 2.492318 2.381183 2.473626 2.550462 2.615775 2.968094 2.560641 2.853788 2.773880 2.829548 2.930441 2.748875 2.809151 2.967002 2.917696 3.000667 2.722518 2.645811 2.888627 2.860573 2.781959 2.729418 2.664468 2.692568 2.646807 2.754965 2.542627 2.906676 2.867035 2.766402 2.999673 2.749105 2.706666 3.032332 3.493028 2.927730 4.189495 5.087702 4.993987 57.411224 57.407272 57.408589 57.413677 57.406311 57.387150 57.401659 57.403045 57.396368 57.398477 57.396784 57.395018 57.388667 57.379300 80.069312 80.068541 105.847646 105.845866 7.969075911946D+02 PT11801.500S 2017-07-23T17:44:40.000+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 31 32 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.124938 -0.250075 0.011213 -0.336599 0.350428 0.340382 0.273449 -0.491041 0.019203 -0.527584 -0.821897 -0.400253 -0.400335 -0.224310 -0.224100 -0.245594 0.267160 -0.757430 0.266804 0.268510 0.226205 0.250770 0.235921 0.250408 0.251110 0.233177 0.233273 0.338302 0.234276 0.252117 0.247471 0.253975 0.00000 -9.98078 -9.93346 -9.93076 -9.92167 -9.92161 -9.92000 -9.91925 -9.90925 -9.90878 -9.90851 -9.90802 -9.90798 -9.90726 -1.04911 -0.96414 -0.88042 -0.81124 -0.78209 -0.74764 -0.71845 -0.69368 -0.67717 -0.66035 -0.64044 -0.58628 -0.57584 -0.55425 -0.53537 -0.52839 -0.50026 -0.47104 -0.45697 -0.44747 -0.43384 -0.42337 -0.41479 -0.40120 -0.39761 -0.39506 -0.38579 -0.37632 -0.37515 -0.36977 -0.36607 -0.35433 -0.34852 -0.34592 -0.33583 -0.33002 -0.31110 -0.30836 -0.30085 -0.27077 -0.25430 -0.24824 -0.22875 -0.22794 -0.20501 -0.18593 -0.06755 -0.05794 -0.05441 -0.03950 -0.01867 -0.00486 0.06261 0.07810 0.09153 0.09338 0.09817 0.10811 0.11306 0.12178 0.12978 0.13105 0.13281 0.13961 0.14226 0.14878 0.15565 0.16471 0.16744 0.17458 0.18371 0.19252 0.20548 0.21355 0.21553 0.22408 0.22770 0.23996 0.24686 0.24834 0.25505 0.25892 0.26433 0.27246 0.27580 0.28265 0.29271 0.29870 0.30994 0.32252 0.32542 0.33149 0.34335 0.34534 0.35425 0.35816 0.37066 0.37324 0.37704 0.37808 0.38852 0.39129 0.39739 0.40544 0.40707 0.41694 0.42109 0.43187 0.44497 0.46451 0.46650 0.47337 0.48709 0.48971 0.49986 0.50663 0.52355 0.53495 0.55020 0.57337 0.59016 0.59730 0.60503 0.61461 0.61993 0.63246 0.64375 0.64805 0.66552 0.66782 0.68476 0.69102 0.70972 0.74504 0.76372 0.77312 0.79716 0.82428 0.84967 0.86150 0.87390 0.89940 0.91323 0.92831 0.93647 0.94384 0.95802 0.99108 1.01941 1.02850 1.03976 1.04650 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.177040 -0.266816 0.013805 -0.294934 0.364909 0.319301 0.330919 -0.462469 -0.017713 -0.520046 -0.823854 -0.395152 -0.393979 -0.231305 -0.238275 -0.242440 0.294700 -0.742889 0.250148 0.255757 0.232335 0.247814 0.235476 0.240176 0.235060 0.226222 0.225593 0.331668 0.229888 0.253541 0.252801 0.266799 0.00000 -1.53261110e-01 -3.16244723e-01 -1.48423870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3896 -0.8038 -0.3773 0.9696 -90.3119 -99.0687 -105.3863 8.1702 -1.6704 -9.5527 7.9438 -0.8130 -7.1307 8.1702 -1.6704 -9.5527 -21.3169 -3.7935 -24.2571 1.5714 78.8380 -16.2980 -1.4807 4.7400 -5.6687 4.2693 -7196.7771 -957.9904 -404.4552 485.7233 -34.0697 8.7795 158.7390 -38.7145 172.7941 -1467.3166 -1389.3889 -219.4997 -105.1229 1.0685 -1.4294 0 -800.7685878 5.812E-9 3.216E-5 5.905985,-0.6044739,-5.3015111,6.0743625,-1.2418925,-7.1022252 C01 [X(C14H14N2O2)] -0.1532611 -0.3162447 -0.1484239 @ -0.000087759 -0.000104445 0.000075560 -0.000023772 0.000032513 0.000032546 0.000023008 0.000018986 0.000000568 0.000046703 0.000106653 -0.000043587 0.000004385 0.000036443 -0.000008270 -0.000003752 0.000007111 0.000013677 -0.000000419 -0.000019175 0.000014509 -0.000008119 -0.000019570 0.000003464 0.000045709 -0.000036267 -0.000021455 -0.000050558 -0.000013385 0.000002469 0.000018522 0.000009111 -0.000013798 0.000005983 -0.000008403 0.000000239 0.000025984 0.000010545 -0.000008368 0.000007618 0.000013271 -0.000014390 -0.000013301 0.000000754 -0.000004263 -0.000017927 -0.000005855 0.000005273 0.000063237 -0.000003087 -0.000078050 -0.000146699 0.000009798 -0.000021848 -0.000011381 0.000005728 0.000000823 0.000009307 0.000005369 -0.000003577 -0.000007143 0.000001562 0.000002761 -0.000008194 -0.000004646 0.000009598 -0.000003338 -0.000006757 0.000013668 0.000003573 0.000003339 -0.000004890 -0.000000083 -0.000002033 0.000001124 0.000000163 0.000000237 -0.000004477 -0.000001499 0.000001786 -0.000000025 -0.000005985 0.000007774 0.000014602 0.000001536 0.000000621 -0.000002967 0.000064769 -0.000008633 -0.000011803 0.000063666 -0.000013278 0.000027052 0.000005767 -0.000026066 0.000023834 228.16199999999986 AuxInfo=1/0/N:11,18,16,14,15,12,13,8,10,6,17,7,5,9,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1N2NC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;;s5;s5s6;s3s4s6;s3s5;s6;s7;s7;s12;s13;s14s15;s1s2;s17;s8;s10;s11;s11;s11;s12;s13;s14;s15;s4;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000147801 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:11,18,16,14,15,12,13,8,10,6,17,7,5,9,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1N2NC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;;s5;s5s6;s3s4s6;s3s5;s6;s7;s7;s12;s13;s14s15;s1s2;s17;s8;s10;s11;s11;s11;s12;s13;s14;s15;s4;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19529.inp" -scrdir="/scratch/" chk=000147801-Freq.chk nprocshared=8 mem=21GB #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 000147801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000143 0.000046 0.071400 0.018765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.399263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.8422227443 208 488 208 64 64 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 0 228.16199999999986 AuxInfo=1/0/N:11,18,16,14,15,12,13,8,10,6,17,7,5,9,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1N2NC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;;s5;s5s6;s3s4s6;s3s5;s6;s7;s7;s12;s13;s14s15;s1s2;s17;s8;s10;s11;s11;s11;s12;s13;s14;s15;s4;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333362 0.000000 2.711570 4.624430 0.000000 1.463541 2.640506 2.390967 0.000000 5.016572 6.533920 2.458386 4.206441 0.000000 3.728729 4.664656 2.464333 2.429869 2.472350 0.000000 6.453905 7.989399 3.809225 5.692474 1.486658 3.842193 0.000000 4.833002 5.964781 2.817887 3.693832 1.425292 1.405582 2.549968 0.000000 2.422154 3.856827 1.358166 1.414015 2.793816 1.436222 4.279843 2.415109 0.000000 4.070107 5.892239 1.361229 3.623994 1.418522 2.789103 2.536907 2.413042 2.327814 0.000000 4.305219 4.554619 3.837699 2.862956 3.873546 1.514323 5.109208 2.559528 2.570739 4.302589 0.000000 7.045460 8.656903 4.380117 6.523956 2.531627 4.956631 1.423275 3.778934 5.136020 3.043890 6.302656 0.000000 7.492468 8.931671 4.939891 6.555188 2.533424 4.440000 1.423257 3.059949 5.180953 3.767039 5.446079 2.440640 0.000000 8.451483 10.058450 5.775998 7.916883 3.829207 6.240798 2.466614 4.969268 6.519978 4.427830 7.512821 1.410976 2.819380 0.000000 8.828347 10.295272 6.212371 7.942869 3.830584 5.838031 2.466880 4.445895 6.555621 4.954259 6.808511 2.819846 1.410984 2.441729 0.000000 9.259647 10.811164 6.571359 8.549347 4.344235 6.619458 2.857580 5.246382 7.136863 5.228601 7.738395 2.450644 2.450499 1.414290 1.414496 0.000000 1.414780 1.253737 3.993204 2.386076 6.194547 4.670499 7.636522 5.876514 3.547669 5.321676 4.925710 8.195150 8.680328 9.604173 10.021537 10.442977 0.000000 2.391041 2.485753 4.853416 3.715630 7.215285 6.003146 8.594147 7.109661 4.744916 6.148435 6.396283 8.977239 9.737884 10.364223 11.030306 11.320285 1.505818 0.000000 5.816087 6.726814 3.914013 4.580842 2.186481 2.157168 2.778089 1.096356 3.414058 3.417005 2.760765 4.084915 2.807126 5.065135 4.102248 5.079724 6.778627 8.076176 0.000000 4.635415 6.610074 2.078471 4.466920 2.189605 3.883800 2.774855 3.423139 3.295278 1.096143 5.396331 2.802688 4.077897 4.091805 5.053800 5.066753 5.891266 6.496947 4.349787 0.000000 4.206435 3.932724 4.209321 2.898746 4.524870 2.187252 5.786232 3.292706 2.914956 4.821886 1.109414 6.856334 6.245348 8.096165 7.583461 8.421984 4.524665 6.018444 3.516158 5.895184 0.000000 4.249251 4.500114 4.177478 2.814073 4.521124 2.176162 5.790345 3.297310 2.887542 4.799357 1.107041 7.027322 6.066998 8.245019 7.442599 8.433460 4.860865 6.314915 3.549565 5.859189 1.783561 0.000000 5.390904 5.585300 4.631533 3.950440 4.090409 2.169118 5.089421 2.667557 3.483879 4.832917 1.102613 6.358366 5.162685 7.438229 6.443609 7.482243 6.011766 7.485328 2.407195 5.918451 1.780338 1.787361 0.000000 6.565105 8.200582 4.007882 6.245998 2.745996 5.021702 2.182595 4.058215 4.932060 2.778690 6.439721 1.095851 3.436784 2.170989 3.915266 3.438847 7.658906 8.312423 4.572930 2.323411 6.870600 7.172088 6.655179 0.000000 7.389827 8.718954 5.027214 6.303553 2.749965 4.082134 2.183456 2.793470 5.015359 4.051315 4.871231 3.437522 1.096241 3.915171 2.170461 3.438622 8.560151 9.716525 2.321526 4.568512 5.765437 5.397088 4.472031 4.348847 0.000000 9.031450 10.660316 6.409147 8.633738 4.703404 7.116772 3.454625 5.907141 7.267783 5.095050 8.429946 2.173148 3.915188 1.095844 3.436995 2.179747 10.147618 10.792234 6.067117 4.587563 8.947238 9.182295 8.407716 2.492717 5.011009 0.000000 9.650920 11.057380 7.096907 8.676060 4.705563 6.481903 3.455093 5.113613 7.324704 5.893082 7.291193 3.915697 2.173583 3.436938 1.095883 2.179864 10.842615 11.909031 4.598188 6.054988 8.113218 7.869834 6.795698 5.011141 2.492241 4.346066 0.000000 2.046038 2.078487 3.266964 1.035629 4.804822 2.685399 6.277821 4.056918 2.120067 4.413838 2.601664 7.154322 7.067852 8.534947 8.462046 9.122130 2.349180 3.839821 4.788221 5.320417 2.292335 2.566364 3.689265 6.901605 6.748751 9.269857 9.151685 0.000000 10.342869 11.897570 7.648942 9.644750 5.439801 7.699842 3.953146 6.317852 8.232317 6.299431 8.784323 3.444237 3.444006 2.183050 2.182977 1.095566 11.525628 12.381207 6.088404 6.073962 9.466742 9.479845 8.476333 4.343346 4.342801 2.515720 2.515392 10.214589 0.000000 3.093468 2.859447 5.704889 4.315198 8.079047 6.708156 9.487737 7.892768 5.495119 7.034420 6.948521 9.940196 10.574970 11.332504 11.894070 12.246159 2.143798 1.104245 8.834997 7.404418 6.572680 6.713156 8.043399 9.313795 10.480704 11.791255 12.736678 4.358423 13.314812 0.000000 3.171954 2.800848 5.409391 4.407075 7.673391 6.530401 9.007387 7.588719 5.331433 6.630646 6.910912 9.288093 10.204903 10.655227 11.463411 11.674645 2.139924 1.103050 8.528210 6.946545 6.400477 6.959539 7.966246 8.551907 10.248643 11.014847 12.375835 4.403718 12.719230 1.781528 0.000000 2.404690 3.347554 4.502096 3.864309 6.936194 6.059184 8.247712 7.032926 4.685704 5.734613 6.680579 8.531771 9.439132 9.890135 10.684036 10.893984 2.160540 1.099590 8.064241 5.922993 6.454727 6.614200 7.765944 7.824770 9.493341 10.265561 11.593699 4.258654 11.934413 1.798954 1.803211 0.000000 C14H14N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:11,18,16,14,15,12,13,8,10,6,17,7,5,9,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1N2NC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;;s5;s5s6;s3s4s6;s3s5;s6;s7;s7;s12;s13;s14s15;s1s2;s17;s8;s10;s11;s11;s11;s12;s13;s14;s15;s4;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1980737 0.1612200 0.1456373 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= 9316 NPrTT= 48006 LenC2= 7932 LenP2D= 25762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.70D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.450433720979 -800.350345278000 0.100088442979 -800.594265833558 -0.243920555557 -800.616754896471 -0.022489062914 -800.758647356091 -0.141892459619 -800.766401182522 -0.007753826431 -800.768020006491 -0.001618823969 -800.768421070133 -0.000401063642 -800.768446963521 -0.000025893387 -800.768449738331 -0.000002774811 -800.768586329240 -0.000136590909 -800.768586223853 0.000000105387 -800.768586546447 -0.000000322594 -800.768586589721 -0.000000043274 -800.768586613380 -0.000000023659 -800.768586615152 -0.000000001771 -800.768586615296 -0.000000000144 -800.768586615302 -0.000000000006 -800.768586615300 0.000000000002 -800.768586615 19 7.969075853605e+02 -4.221604286986e+03 1.446085892266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 2818572288 MDV= 2582182911 LenX= 2582182911 LenY= 2582139206 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= 21736 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811866. 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= 21736 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= 9.31D-15 1.01D-09 XBig12= 7.48D+02 2.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.37D+02 2.14D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 6.82D-01 7.35D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 2.08D-04 1.23D-03. 74 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 3.99D-08 2.46D-05. 11 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 4.64D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.23D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.086 5.666 169.821 -0.039 -3.049 89.497 538.382 19.544 352.588 -1.318 -0.473 156.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1441.900S 2017-07-23T17:47:55.000+02:00 -18.85074 -18.78148 -14.07141 -13.99600 -10.04637 -9.98078 -9.93345 -9.93075 -9.92166 -9.92162 -9.91999 -9.91924 -9.90926 -9.90879 -9.90852 -9.90803 -9.90799 -9.90727 -1.04911 -0.96413 -0.88041 -0.81124 -0.78209 -0.74764 -0.71845 -0.69367 -0.67717 -0.66035 -0.64044 -0.58628 -0.57584 -0.55425 -0.53537 -0.52839 -0.50025 -0.47104 -0.45697 -0.44746 -0.43384 -0.42337 -0.41478 -0.40120 -0.39761 -0.39507 -0.38580 -0.37632 -0.37515 -0.36976 -0.36608 -0.35433 -0.34851 -0.34592 -0.33584 -0.33003 -0.31110 -0.30837 -0.30085 -0.27077 -0.25429 -0.24824 -0.22875 -0.22794 -0.20500 -0.18593 -0.06755 -0.05794 -0.05441 -0.03951 -0.01867 -0.00486 0.06262 0.07809 0.09152 0.09338 0.09816 0.10811 0.11306 0.12177 0.12979 0.13104 0.13280 0.13961 0.14225 0.14878 0.15566 0.16469 0.16744 0.17457 0.18371 0.19253 0.20548 0.21353 0.21554 0.22411 0.22768 0.23994 0.24687 0.24834 0.25506 0.25892 0.26429 0.27241 0.27576 0.28263 0.29271 0.29870 0.30992 0.32252 0.32543 0.33150 0.34336 0.34534 0.35423 0.35816 0.37064 0.37326 0.37705 0.37806 0.38850 0.39128 0.39733 0.40544 0.40708 0.41697 0.42111 0.43184 0.44495 0.46450 0.46649 0.47333 0.48710 0.48970 0.49986 0.50661 0.52355 0.53492 0.55021 0.57338 0.59016 0.59731 0.60504 0.61462 0.61992 0.63247 0.64373 0.64804 0.66561 0.66783 0.68476 0.69100 0.70971 0.74505 0.76371 0.77309 0.79718 0.82426 0.84968 0.86148 0.87388 0.89937 0.91321 0.92831 0.93646 0.94383 0.95802 0.99105 1.01941 1.02850 1.03976 1.04648 1.05009 1.07399 1.08231 1.10359 1.12192 1.12932 1.14026 1.17177 1.20180 1.21322 1.25279 1.27900 1.30699 1.31424 1.33710 1.41454 1.48170 1.51227 1.60894 1.67953 22.28233 22.33722 22.43122 22.51883 22.55311 22.59050 22.59965 22.60636 22.61937 22.63994 22.67718 22.71076 22.75864 22.78181 31.45705 31.56053 41.46300 41.49086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.176992 -0.266816 0.013836 -0.294969 0.364987 0.319224 0.330699 -0.462523 -0.017783 -0.519947 -0.823895 -0.394940 -0.393953 -0.231401 -0.238212 -0.242426 0.294661 -0.742870 0.250159 0.255758 0.232346 0.247834 0.235485 0.240135 0.235081 0.226274 0.225556 0.331672 0.229893 0.253534 0.252798 0.266795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.176992 -0.266816 0.013836 0.036703 0.364987 0.319224 0.330699 -0.212364 -0.017783 -0.264189 -0.108230 -0.154805 -0.158871 -0.005127 -0.012656 -0.012533 0.294661 0.030256 0.00000 -1.54478083e-01 2.22002188e-01 2.69167737e-01 3.22086262e+02 5.66590843e+00 1.69821056e+02 -3.89108505e-02 -3.04946322e+00 8.94969321e+01 -3.1442 -0.0008 -0.0006 -0.0004 0.9116 6.2171 24.0802 36.6688 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