Gaussian 09 GINC-KIMIK2078 CBGUSER 000267135 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:10,8,9,14,12,11,5,13,6,7,15,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29OOO1CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s4;s5;s6;s7;s11;s12s13;s2s3s13;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4414.inp" -scrdir="/scratch/" chk=000267135.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 000267135 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 4 7 15 29 15 5 8 9 6 10 16 7 11 12 17 18 19 20 21 22 23 24 25 13 26 14 27 14 15 28 1.5175 1.3605 1.3857 0.9935 1.2123 1.5733 1.5162 1.5193 1.5062 1.5237 1.1194 1.4247 1.3778 1.3949 1.0985 1.0997 1.0952 1.0994 1.0982 1.0954 1.098 1.0975 1.0955 1.4165 1.0925 1.3966 1.0859 1.4075 1.4661 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 1 1 1 5 5 8 4 4 4 6 6 10 5 5 7 1 1 6 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 6 6 13 7 7 14 11 11 14 12 12 13 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 29 5 8 9 8 9 9 6 10 16 10 16 16 7 11 11 6 12 12 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 14 15 15 13 28 28 3 13 13 108.7046 111.7945 105.6983 103.3879 103.9586 116.4876 112.5639 113.1357 103.0902 114.6172 108.8533 112.6531 109.1661 108.2724 109.2731 131.2193 119.5068 113.2015 123.8148 122.9834 111.6054 110.8108 112.0383 106.2724 108.1053 107.7523 111.1025 111.7679 111.7924 106.119 107.6511 108.1432 110.7179 112.0246 111.8076 106.7124 107.4224 107.9023 118.4182 121.8879 119.6939 116.7884 121.188 122.0235 121.1555 120.7825 118.0619 121.1476 119.8097 119.0427 118.2952 111.9312 129.7736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 29 29 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 4 4 10 10 16 16 4 4 4 6 6 6 16 16 16 5 5 11 11 5 5 7 7 1 1 6 6 6 6 26 26 7 7 27 27 11 11 15 15 11 11 14 14 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 7 7 15 15 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 5 8 9 6 12 3 13 6 10 16 6 10 16 6 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 11 7 11 7 11 23 24 25 23 24 25 23 24 25 1 12 1 12 13 26 13 26 14 27 14 27 14 15 14 15 13 28 13 28 12 28 12 28 2 3 2 3 -1.7034 121.1929 -120.4259 0.9826 -179.1917 -0.0382 179.9668 1.7243 124.5103 -114.0976 -112.4035 10.3825 131.7746 114.562 -122.652 -1.2599 -64.0856 54.1396 174.5209 51.3409 169.5661 -70.0526 -175.8839 -57.6586 62.7227 -56.2641 62.0657 -176.5508 -170.1677 -51.8379 69.5456 55.1839 173.5137 -65.1028 -1.227 179.1073 -125.3147 55.0196 114.3712 -65.2945 177.5696 -63.4406 57.8255 -64.967 54.0228 175.2889 55.8598 174.8496 -63.8843 0.2067 -179.6207 179.9178 0.0903 179.5787 -0.4004 -0.0587 179.9622 -179.8832 0.1614 -0.0741 179.9705 0.0184 -179.996 179.998 -0.0164 0.031 -179.9703 179.986 -0.0153 -0.0043 179.9969 -179.9903 0.011 -0.0358 179.97 179.9502 -0.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6472 LenP2D= 22055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.93D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00306 0.00489 0.00502 0.01214 0.01369 0.01574 0.01723 0.01881 0.01951 0.02058 0.02067 0.02144 0.02154 0.02190 0.03656 0.03942 0.04193 0.05251 0.05477 0.05547 0.05634 0.05701 0.05731 0.05812 0.05855 0.06439 0.09006 0.12159 0.13941 0.14088 0.15237 0.15806 0.15923 0.15988 0.15994 0.16002 0.16002 0.16022 0.16114 0.16147 0.16336 0.16493 0.18229 0.21752 0.22565 0.23450 0.23802 0.24899 0.25207 0.25928 0.27120 0.28416 0.29690 0.30505 0.30642 0.30748 0.31927 0.33742 0.33787 0.33834 0.33858 0.33913 0.34077 0.34136 0.34165 0.34216 0.34488 0.35032 0.35248 0.35635 0.37413 0.40888 0.42728 0.43760 0.45706 0.46446 0.47550 0.49400 0.51388 0.84546 RFO step: Lambda=-4.57157608D-07. 1 2 3 0.00178703 0.00000143 0.00000000 0.00000164 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.91749 2.63461 2.66803 1.87919 2.37697 2.97754 2.90723 2.89032 2.88389 2.91236 2.10053 2.68242 2.64092 2.66171 2.08695 2.08502 2.08718 2.08560 2.08559 2.08938 2.08807 2.08534 2.08914 2.69697 2.06704 2.66372 2.06588 2.68934 2.79318 2.06919 1.86402 1.88508 1.80846 1.83918 1.85469 1.99016 1.98438 1.96725 1.78715 2.02110 1.86675 2.01920 1.87803 1.88180 1.89145 2.29850 2.09128 1.97162 2.17218 2.13937 1.94085 1.91090 1.93604 1.88987 1.89294 1.89198 1.93458 1.93243 1.92143 1.89188 1.88907 1.89327 1.92168 1.95131 1.93980 1.87997 1.87452 1.89389 2.07449 2.12842 2.08027 2.04649 2.11062 2.12605 2.09899 2.12605 2.05813 2.11557 2.10568 2.06191 2.10792 1.96767 2.20760 -0.38456 1.71114 -2.48062 0.20676 -2.94120 -0.00101 3.14048 0.40668 2.62008 -1.56554 -1.58297 0.63043 2.72799 2.41209 -1.65770 0.43986 -1.09258 0.99510 3.08239 0.87878 2.96646 -1.22943 -3.10792 -1.02024 1.06705 -1.08416 1.01609 3.10949 -3.06199 -0.96174 1.13165 0.92184 3.02210 -1.16770 -0.30444 2.90631 -2.51906 0.69170 1.65942 -1.41301 3.08856 -1.10555 1.01366 -1.10350 0.98557 3.10478 0.99917 3.08825 -1.07573 0.07029 -3.06508 -3.13082 0.01700 3.06279 -0.07532 -0.00313 -3.14125 3.13384 -0.00012 -0.01471 3.13453 -0.01197 3.13657 3.12624 -0.00840 -0.00094 -3.13436 3.13294 -0.00047 0.01422 -3.13535 -3.13406 -0.00045 -0.00843 3.13305 3.13996 -0.00174 0.00018 -0.00011 -0.00007 -0.00002 -0.00004 0.00002 -0.00014 0.00006 0.00004 -0.00013 0.00004 0.00010 -0.00003 0.00000 -0.00005 -0.00004 0.00004 -0.00004 -0.00006 0.00002 -0.00004 -0.00005 -0.00004 0.00000 -0.00002 0.00003 -0.00003 -0.00007 -0.00007 0.00000 -0.00002 0.00005 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00007 0.00006 -0.00005 -0.00004 -0.00006 0.00007 -0.00003 0.00003 -0.00003 -0.00004 0.00000 0.00008 -0.00003 0.00007 -0.00004 -0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00015 -0.00007 0.00004 0.00001 -0.00003 0.00010 -0.00018 0.00006 0.00007 -0.00010 -0.00001 -0.00003 -0.00003 0.00000 -0.00006 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00005 0.00002 -0.00005 0.00000 0.00004 0.00014 -0.00014 0.00000 0.00001 0.00003 -0.00017 -0.00013 -0.00009 0.00031 0.00003 -0.00011 0.00009 0.00002 0.00005 -0.00007 0.00009 -0.00004 -0.00014 0.00009 0.00004 -0.00004 0.00002 -0.00004 -0.00002 0.00005 -0.00001 -0.00001 0.00003 -0.00016 0.00010 0.00002 0.00003 -0.00001 -0.00006 0.00006 -0.00001 0.00002 0.00011 -0.00013 0.00001 0.00001 -0.00002 0.00000 -0.00018 0.00017 0.00008 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-0.00225 -0.00169 -0.00193 -0.00196 -0.00215 -0.00240 -0.00242 -0.00163 -0.00150 -0.00139 -0.00126 -0.00202 -0.00190 0.00026 -0.00003 -0.00032 -0.00025 -0.00053 -0.00083 0.00018 -0.00011 -0.00041 0.00066 0.00008 0.00054 -0.00004 -0.00033 -0.00011 -0.00019 0.00004 -0.00041 -0.00046 0.00024 0.00018 0.00022 -0.00017 0.00000 -0.00039 -0.00020 -0.00006 -0.00014 0.00000 -0.00002 -0.00016 0.00035 0.00021 -0.00008 0.00000 -0.00045 -0.00037 2.91822 2.63438 2.66786 1.87910 2.37686 2.97757 2.90663 2.89043 2.88409 2.91177 2.10069 2.68278 2.64085 2.66169 2.08678 2.08491 2.08731 2.08552 2.08540 2.08942 2.08796 2.08521 2.08901 2.69699 2.06697 2.66386 2.06578 2.68916 2.79304 2.06919 1.86370 1.88543 1.80830 1.83905 1.85457 1.99046 1.98431 1.96735 1.78671 2.02112 1.86656 2.01931 1.87806 1.88222 1.89145 2.29838 2.09139 1.97157 2.17237 2.13923 1.94093 1.91139 1.93646 1.88953 1.89269 1.89154 1.93512 1.93213 1.92171 1.89156 1.88887 1.89326 1.92241 1.95089 1.94038 1.87957 1.87432 1.89357 2.07444 2.12843 2.08031 2.04644 2.11092 2.12580 2.09899 2.12611 2.05807 2.11571 2.10536 2.06209 2.10793 1.96760 2.20766 -0.38621 1.70970 -2.48206 0.20738 -2.93998 -0.00109 3.14048 0.40858 2.62179 -1.56342 -1.58097 0.63223 2.73021 2.41371 -1.65627 0.44171 -1.09358 0.99405 3.08138 0.87767 2.96530 -1.23056 -3.10875 -1.02112 1.06620 -1.08614 1.01387 3.10724 -3.06368 -0.96367 1.12970 0.91969 3.01970 -1.17011 -0.30607 2.90481 -2.52045 0.69044 1.65739 -1.41491 3.08882 -1.10558 1.01333 -1.10375 0.98504 3.10395 0.99935 3.08814 -1.07613 0.07094 -3.06500 -3.13028 0.01695 3.06246 -0.07543 -0.00332 -3.14121 3.13343 -0.00058 -0.01447 3.13471 -0.01176 3.13641 3.12624 -0.00879 -0.00115 -3.13441 3.13279 -0.00047 0.01420 -3.13552 -3.13371 -0.00024 -0.00851 3.13306 3.13951 -0.00211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000036 0.006657 0.001787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.721862e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 4 7 15 29 15 5 8 9 6 10 16 7 11 12 17 18 19 20 21 22 23 24 25 13 26 14 27 14 15 28 1.5439 1.3942 1.4119 0.9944 1.2578 1.5756 1.5384 1.5295 1.5261 1.5412 1.1116 1.4195 1.3975 1.4085 1.1044 1.1033 1.1045 1.1037 1.1036 1.1056 1.105 1.1035 1.1055 1.4272 1.0938 1.4096 1.0932 1.4231 1.4781 1.095 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 15 1 1 1 5 5 8 4 4 4 6 6 10 5 5 7 1 1 6 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 6 6 13 7 7 14 11 11 14 12 12 13 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 29 5 8 9 8 9 9 6 10 16 10 16 16 7 11 11 6 12 12 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 14 15 15 13 28 28 3 13 13 106.8004 108.0072 103.6169 105.377 106.2661 114.0278 113.6967 112.715 102.3961 115.8003 106.9568 115.6917 107.6033 107.8191 108.3719 131.6944 119.8217 112.9653 124.4567 122.577 111.2023 109.4865 110.9271 108.2816 108.4577 108.4024 110.8434 110.7201 110.0901 108.3968 108.2358 108.4762 110.1041 111.8021 111.1426 107.7141 107.4023 108.5118 118.8597 121.9493 119.1907 117.2552 120.9295 121.8138 120.263 121.8135 117.9224 121.213 120.6468 118.1386 120.7747 112.739 126.4863 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 29 29 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 4 4 10 10 16 16 4 4 4 6 6 6 16 16 16 5 5 11 11 5 5 7 7 1 1 6 6 6 6 26 26 7 7 27 27 11 11 15 15 11 11 14 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 4 4 7 7 15 15 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 5 8 9 6 12 3 13 6 10 16 6 10 16 6 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 11 7 11 7 11 23 24 25 23 24 25 23 24 25 1 12 1 12 13 26 13 26 14 27 14 27 14 15 14 15 13 28 13 28 12 28 12 28 2 3 2 -22.0335 98.0412 -142.1289 11.8463 -168.5181 -0.0579 179.9364 23.3013 150.1195 -89.6989 -90.6973 36.1209 156.3025 138.2025 -94.9793 25.2024 -62.6002 57.0151 176.6082 50.3504 169.9657 -70.4412 -178.071 -58.4557 61.1374 -62.1179 58.2179 178.1604 -175.4393 -55.1035 64.839 52.8175 173.1534 -66.9042 -17.4431 166.5196 -144.3312 39.6315 95.0776 -80.9597 176.9612 -63.3435 58.0782 -63.226 56.4693 177.891 57.2483 176.9436 -61.6346 4.0272 -175.6163 -179.3827 0.9738 175.4851 -4.3156 -0.1795 -179.9802 179.5555 -0.0068 -0.8426 179.5951 -0.686 179.7125 179.1203 -0.4813 -0.0541 -179.5854 179.5042 -0.0272 0.8147 -179.6425 -179.5685 -0.0257 -0.4831 179.5108 179.9064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:10,8,9,14,12,11,5,13,6,7,15,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29OOO1CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s4;s5;s6;s7;s11;s12s13;s2s3s13;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.229454 0.000000 6.416385 2.232115 0.000000 1.517481 6.481344 7.146846 0.000000 2.463757 5.213773 6.252370 1.573331 0.000000 2.325470 4.087099 4.820728 2.411914 1.506171 0.000000 1.360499 4.935778 5.060703 2.340481 2.390548 1.424658 0.000000 2.380596 7.427861 8.076544 1.516244 2.627223 3.496168 3.334309 0.000000 2.392352 7.406183 8.071668 1.519314 2.572573 3.474044 3.338068 2.533291 0.000000 3.633616 5.437000 6.765128 2.606576 1.523703 2.521513 3.541524 2.895075 3.711359 0.000000 3.600831 2.709420 3.663004 3.778032 2.627117 1.377796 2.421059 4.791040 4.768716 3.222716 0.000000 2.430856 4.806012 4.315598 3.690908 3.729139 2.477745 1.394926 4.552192 4.567202 4.783303 2.862800 0.000000 4.108806 2.363675 2.427586 4.724574 3.863512 2.400505 2.753607 5.701975 5.693290 4.534224 1.416509 2.442355 0.000000 3.658838 3.658962 2.920322 4.686037 4.282722 2.800418 2.377456 5.599935 5.606476 5.164096 2.459804 1.396584 1.407526 0.000000 5.574871 1.385673 1.212308 6.136164 5.126679 3.751518 4.218947 7.090931 7.079966 5.602733 2.506292 3.760983 1.466072 2.464138 0.000000 3.165778 5.371751 6.574763 2.206050 1.119396 2.151430 3.097412 3.420278 2.541528 2.155055 3.002193 4.365246 4.279390 4.818531 5.428862 0.000000 2.658354 7.060837 7.660490 2.175353 2.847159 3.423508 3.295151 1.098464 3.489986 2.779547 4.564563 4.373998 5.387271 5.304665 6.711582 3.846089 0.000000 2.560864 8.245531 8.673931 2.166380 3.562598 4.258058 3.755848 1.099718 2.782375 3.988712 5.586684 4.805282 6.339390 6.011068 7.769820 4.291866 1.758687 0.000000 3.374218 7.977264 8.851354 2.178230 2.991541 4.166102 4.267507 1.095210 2.837930 2.892738 5.401890 5.553387 6.465566 6.522978 7.801112 3.589295 1.775904 1.772943 0.000000 2.597480 8.248823 8.700172 2.172523 3.527647 4.259218 3.787286 2.769059 1.099428 4.620947 5.588571 4.853467 6.359401 6.050199 7.787601 3.622968 3.769244 2.564434 3.155312 0.000000 2.656667 7.032551 7.650311 2.179890 2.778901 3.390630 3.289705 3.488886 1.098211 4.139100 4.533074 4.382563 5.371380 5.305323 6.694349 2.446242 4.330469 3.765035 3.864707 1.756486 0.000000 3.383355 7.925331 8.821785 2.178064 2.917522 4.124660 4.259491 2.853710 1.095417 3.740539 5.354521 5.556478 6.434093 6.512383 7.764241 2.664553 3.867393 3.207975 2.723632 1.771732 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-0.34528 -0.32069 -0.07932 0.13709 -0.26647 0.19510 -0.12281 -0.44619 -0.05325 0.14447 0.06686 0.53323 -0.11437 0.00710 -0.06667 -0.05508 -0.03420 0.15097 -0.03068 -0.35293 -0.25249 -0.24719 0.02465 0.07951 0.04458 0.04022 -0.22743 -0.08725 0.13367 0.19664 0.33849 -0.10148 -0.01287 0.17495 -0.32351 -0.09305 -0.02513 0.06334 -0.09690 -0.09726 0.00360 -0.08754 -0.03336 -0.20126 0.04575 0.03725 -0.46164 -0.20315 0.00626 -0.00197 0.00306 -1.59850 -0.66606 0.15859 0.60657 0.25213 0.09137 -0.15054 -0.71866 -0.20508 0.02115 0.43255 0.22055 0.15292 -0.04570 0.18048 -0.08348 -0.82917 -0.06810 0.24288 -0.48200 -0.11261 -0.17446 -0.02085 -0.15017 -0.18335 -0.18137 -0.22585 -0.09768 0.03746 0.07000 -0.15200 -0.30768 -0.09726 -0.02191 0.05485 0.02103 -0.02526 -0.03671 -0.04493 -0.03674 -0.01091 -0.02691 -0.00615 -0.01487 -0.02007 -0.00956 -0.00035 -0.00578 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85927 0.94841 0.91712 1.01444 1.12978 1.28435 0.19197 0.32960 0.45109 1.13229 0.85947 0.94603 0.88244 1.11565 1.08288 1.27162 0.34077 0.30497 0.52543 1.13243 0.85925 0.97025 0.83581 1.13850 1.24183 1.03498 0.26001 0.39279 0.36958 1.17457 0.81377 0.75489 0.47380 0.85218 0.71619 0.91427 -0.03208 0.01492 -0.01206 1.17427 0.81398 0.72022 0.62613 0.85314 0.87833 0.91416 0.06163 0.06614 0.15670 1.17430 0.81388 0.75081 0.38110 0.92961 0.88953 0.80988 -0.09459 -0.16040 0.23574 1.17442 0.81377 0.78009 0.30609 0.80207 0.95686 0.79685 -0.00677 0.01473 0.17556 1.17420 0.81424 0.72713 0.69160 0.90664 0.93633 0.89296 0.19245 0.22100 0.16548 1.17421 0.81424 0.72851 0.68936 0.92063 0.93205 0.88013 0.21929 0.23626 0.15310 1.17421 0.81428 0.72684 0.69219 0.92985 0.89414 0.90192 0.21486 0.17819 0.17611 1.17433 0.81389 0.74848 0.59193 0.92436 0.95658 0.75223 0.08668 0.24295 0.21082 1.17428 0.81410 0.74637 0.53080 0.91241 0.94161 0.80372 0.01308 0.16905 0.25206 1.17425 0.81399 0.74977 0.41714 0.88689 0.92416 0.83750 -0.07855 -0.21506 0.23606 1.17439 0.81400 0.75455 0.56481 0.94302 0.92993 0.73953 0.13036 0.08978 0.21687 1.17455 0.81380 0.80621 0.20078 0.94508 0.79441 0.74534 0.14995 0.11713 0.17090 0.50953 0.24488 0.51218 0.25861 0.50966 0.24835 0.51273 0.27620 0.51061 0.25063 0.51188 0.25118 0.51236 0.27164 0.51331 0.25933 0.51300 0.26193 0.51509 0.26769 0.51144 0.20085 0.51445 0.22620 0.51100 0.21807 0.47184 0.14769 -3.8651 -2.4316 -0.5340 4.5975 -89.5140 -83.9169 -88.7237 -3.5199 -0.3783 0.4538 -2.1292 3.4680 -1.3388 -3.5199 -0.3783 0.4538 -28.9427 13.5887 0.3793 25.3374 -51.7138 -10.1571 4.6655 1.4953 2.4780 -2.2623 -3622.1297 -821.1162 -319.4513 -268.7545 -142.1395 -18.2180 27.4459 -109.0333 14.8211 -671.9009 -651.5897 -207.8512 -5.0420 -30.3135 -7.2103 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 0 192.12659999999994 AuxInfo=1/0/N:10,8,9,14,12,11,5,13,6,7,15,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29OOO1CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s4;s5;s6;s7;s11;s12s13;s2s3s13;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.345650 0.000000 6.481100 2.322245 0.000000 1.543871 6.556502 7.189887 0.000000 2.451858 5.325466 6.334844 1.575648 0.000000 2.345838 4.174927 4.874781 2.417435 1.526089 0.000000 1.394177 5.020523 5.093187 2.360410 2.389434 1.419478 0.000000 2.451523 7.085971 7.700863 1.538439 2.612182 3.262857 3.175001 0.000000 2.458799 7.803587 8.464226 1.529489 2.599825 3.692650 3.559892 2.554088 0.000000 3.820802 5.469789 6.898733 2.640380 1.541154 2.596800 3.709647 3.000505 3.522782 0.000000 3.646608 2.777622 3.717140 3.792939 2.668181 1.397512 2.437416 4.474413 5.053412 3.247069 0.000000 2.479865 4.874581 4.312118 3.721975 3.742177 2.480297 1.408517 4.352018 4.848501 4.980515 2.873041 0.000000 4.180538 2.406529 2.444989 4.759797 3.914035 2.432120 2.792334 5.370320 6.039581 4.631036 1.427173 2.468066 0.000000 3.722153 3.713334 2.902913 4.721050 4.317496 2.818965 2.406095 5.312271 5.943087 5.331603 2.471704 1.409579 1.423135 0.000000 5.658559 1.411861 1.257837 6.181475 5.198578 3.801287 4.269431 6.727806 7.460022 5.682492 2.538824 3.795544 1.478089 2.485983 0.000000 2.913357 5.615207 6.674941 2.177112 1.111554 2.142551 2.919660 3.496113 2.592318 2.158507 3.107778 4.196219 4.323327 4.745043 5.544883 0.000000 2.715671 6.427352 6.982524 2.194390 2.809554 3.014897 2.989539 1.104366 3.513876 3.060354 4.003297 3.981689 4.776980 4.762765 6.050652 3.862385 0.000000 2.641071 7.946708 8.324928 2.171783 3.548746 4.072385 3.630316 1.103345 2.787921 4.087413 5.322580 4.635859 6.054278 5.759810 7.448337 4.323658 1.789259 0.000000 3.439871 7.568879 8.438029 2.191011 2.961317 3.925116 4.121813 1.104490 2.831595 2.833390 5.052129 5.363438 6.105281 6.227410 7.391548 3.770007 1.792174 1.790723 0.000000 2.715671 8.637604 9.099730 2.181430 3.555642 4.467360 4.036147 2.764061 1.103653 4.470129 5.861582 5.180999 6.713340 6.417726 8.172632 3.653119 3.782821 2.542528 3.112064 0.000000 2.680360 7.731996 8.346446 2.179866 2.821701 3.771868 3.626543 3.508371 1.103644 3.947390 5.054457 4.823010 5.981696 5.872464 7.370926 2.400613 4.350463 3.766335 3.863408 1.790223 0.000000 3.440158 8.207478 9.117524 2.173375 2.889702 4.254011 4.410396 2.864044 1.105650 3.345435 5.534709 5.767460 6.675692 6.760119 8.035701 2.826443 3.867122 3.228652 2.699089 1.790032 1.792738 0.000000 4.587779 4.885632 6.592423 3.581054 2.183294 2.889969 4.217645 4.070612 4.408224 1.104962 3.092885 5.360625 4.507770 5.453348 5.339136 2.474077 4.011582 5.160519 3.926099 5.422991 4.637778 4.217752 0.000000 4.034606 5.469223 6.828435 2.951371 2.203671 2.865318 3.864513 2.763745 4.068543 1.103513 3.397237 5.026431 4.656503 5.331137 5.655631 3.095865 2.510420 3.853081 2.553583 4.856359 4.677090 3.943010 1.783449 0.000000 4.321943 6.519524 7.988773 2.902227 2.196909 3.543491 4.506561 3.186380 3.342757 1.105523 4.312197 5.855382 5.700369 6.336466 6.769003 2.518906 3.537633 4.188826 2.693096 4.271571 3.840348 2.827508 1.781518 1.792929 0.000000 4.528651 2.407714 4.013809 4.375553 2.999883 2.183420 3.443612 5.002920 5.561322 3.106343 1.093829 3.966535 2.180831 3.455580 2.756349 3.336150 4.543397 5.963077 5.379478 6.470800 5.568069 5.856524 2.600435 3.294459 4.149963 0.000000 2.767331 5.857204 4.990656 4.223062 4.565430 3.468735 2.182181 4.764036 5.183504 5.868068 3.966099 1.093215 3.467345 2.192422 4.677642 4.984602 4.471391 4.799848 5.842388 5.300443 5.151618 6.193907 6.344948 5.890379 6.664170 5.059687 0.000000 4.645341 4.043376 2.556676 5.754391 5.411522 3.913334 3.411872 6.285126 6.946397 6.408996 3.449825 2.181603 2.166579 1.094968 2.653612 5.812202 5.689463 6.645840 7.231329 7.350757 6.845168 7.803928 6.495076 6.363557 7.424520 4.338526 2.544066 0.000000 7.303053 0.994424 2.366717 7.548296 6.316253 5.163451 5.958242 8.049515 8.795764 6.410203 3.767217 5.695498 3.252382 4.437346 1.962213 6.583280 7.354271 8.901011 8.524506 9.627234 8.706542 9.195891 5.774035 6.379075 7.446925 3.373402 6.622765 4.570487 0.000000 1.3464061 0.3386417 0.2896717 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6476 LenP2D= 21979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.27D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.151193626934 -690.190971761382 -0.039778134448 -690.382976289172 -0.192004527790 -689.500934307133 0.882041982039 -690.383480012241 -0.882545705108 -690.483185086046 -0.099705073805 -690.484126080582 -0.000940994536 -690.484368651888 -0.000242571307 -690.484404805663 -0.000036153775 -690.484410110347 -0.000005304684 -690.484502446407 -0.000092336060 -690.484502364892 0.000000081515 -690.484502803028 -0.000000438136 -690.484502909755 -0.000000106727 -690.484502939180 -0.000000029424 -690.484502939955 -0.000000000775 -690.484502940079 -0.000000000124 -690.484502940102 -0.000000000023 -690.484502940 18 6.878529858146e+02 -3.593168532267e+03 1.224122953644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52066018e+00 -9.56662424e-01 -2.10105487e-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 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 -0.009733505 0.012123669 0.000641831 -0.006559309 -0.031144041 -0.004397500 0.050714014 0.051118820 0.010873012 -0.002172475 0.004257450 -0.004946216 -0.003028104 -0.003733037 -0.008692498 -0.006612197 0.014470976 -0.000173816 0.007666009 -0.011091130 -0.001263911 -0.006061913 -0.000979375 0.008325590 -0.005964111 0.003041282 -0.007205354 0.000820777 -0.007847373 0.005098822 0.006256639 -0.007936218 -0.000414952 0.000341243 0.004852853 0.000787381 0.006175560 -0.002008424 0.000819745 0.007658245 0.008857191 0.001615188 -0.032575912 -0.031444239 -0.006888210 -0.002028926 0.002881549 0.005648601 0.002403300 -0.001252656 0.002281679 -0.000885046 0.002562649 -0.003270584 -0.003581162 -0.005115084 -0.000725376 -0.002508105 0.002362527 0.002576720 0.004745972 -0.001592077 -0.001824325 -0.003154106 -0.006266924 -0.000633476 0.003348395 -0.003149859 -0.001487949 0.000198550 0.001954369 0.003534774 -0.005291779 -0.003229233 -0.001139846 0.001157412 -0.000007531 -0.000009667 -0.001429559 0.004541071 0.000408024 0.001007144 -0.001567740 -0.000111959 -0.000907051 0.005340535 0.000574273 0.051118820 0.010831246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.494460640813 -690.494680795313 -0.000220154500 -690.494678050812 0.000002744501 -690.494681844590 -0.000003793778 -690.494799325461 -0.000117480870 -690.494799090733 0.000000234727 -690.494799588223 -0.000000497489 -690.494799774320 -0.000000186097 -690.494799822586 -0.000000048266 -690.494799823966 -0.000000001381 -690.494799824041 -0.000000000075 -690.494799824051 -0.000000000010 -690.494799824044 0.000000000007 -690.494799824 13 6.871393189789e+02 -3.571803398568e+03 1.213863636883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 -18.800773 -18.795312 -18.753911 -10.027536 -9.978717 -9.968804 -9.928649 -9.922297 -9.919776 -9.918233 -9.917554 -9.913510 -9.902179 -9.899566 -9.897498 -1.003953 -0.976291 -0.922789 -0.789209 -0.757692 -0.713468 -0.690350 -0.662987 -0.638370 -0.606557 -0.594560 -0.550368 -0.519962 -0.514559 -0.464514 -0.459141 -0.438630 -0.424618 -0.410807 -0.400700 -0.393644 -0.390570 -0.387034 -0.379818 -0.365708 -0.354895 -0.348176 -0.344692 -0.342862 -0.330231 -0.328266 -0.322661 -0.311806 -0.305927 -0.286058 -0.278943 -0.264486 -0.233877 -0.224964 -0.198406 -0.078292 -0.046140 0.011676 0.040553 0.046155 0.065662 0.083723 0.097739 0.098684 0.109758 0.113655 0.122334 0.133437 0.136581 0.141572 0.144304 0.152287 0.154595 0.163196 0.170158 0.175946 0.180370 0.189816 0.197782 0.206907 0.209746 0.213621 0.230042 0.230562 0.253083 0.256639 0.266796 0.269592 0.280871 0.289108 0.304292 0.311965 0.321433 0.324663 0.331657 0.333260 0.360886 0.365162 0.373101 0.378149 0.381470 0.393082 0.394460 0.397829 0.409938 0.411982 0.435670 0.440776 0.448420 0.456931 0.468044 0.470645 0.484832 0.504057 0.533318 0.542186 0.547519 0.572500 0.577533 0.599884 0.621870 0.640049 0.649763 0.663810 0.682679 0.705325 0.738837 0.772675 0.801289 0.820834 0.824529 0.840599 0.869207 0.877498 0.895391 0.908198 0.947663 0.963309 0.965952 0.975072 0.991469 1.001855 1.049716 1.053449 1.073410 1.096444 1.105890 1.112230 1.126734 1.131862 1.141805 1.152443 1.182783 1.194807 1.209192 1.273073 1.326676 1.370090 1.443118 1.464422 1.592822 1.731294 1.804826 22.286615 22.473194 22.499395 22.561046 22.583259 22.601182 22.634446 22.640593 22.656051 22.692568 22.731534 22.786842 41.469910 41.554063 41.573517 29.116401 29.116130 29.117307 15.956696 15.960870 15.953751 15.957079 15.953977 15.952534 15.953649 15.954990 15.954428 15.956800 15.955497 15.955526 2.500890 2.422681 2.846221 1.578506 1.505702 1.588493 1.665497 1.554327 1.345797 1.434152 1.851484 1.575451 1.675015 1.491075 1.527029 1.327061 1.428093 1.164701 1.604860 1.223502 1.882559 1.337855 1.366027 1.463931 1.154451 1.228612 1.112027 1.399572 1.483810 1.987064 1.255532 1.354219 1.786442 1.425491 1.678320 1.721917 2.310530 1.201759 2.460161 1.833210 1.946838 1.408892 2.002853 2.263373 1.572677 1.149687 1.274927 1.320063 1.275490 1.172489 1.259481 1.347043 1.351550 1.333713 1.270940 1.468890 1.684828 1.870780 1.132481 1.440876 1.388184 1.286651 1.455849 1.358263 1.303018 1.236234 1.419440 1.378941 1.546599 1.498752 1.603755 1.361133 1.618099 1.374289 1.474446 1.353263 1.358146 1.779806 1.399888 1.985673 2.063681 1.890968 1.842436 2.127951 1.956105 2.162954 1.711360 2.151709 2.028904 1.771600 2.499670 1.748768 2.472654 2.065529 1.893388 2.051203 1.980479 1.870541 2.167625 1.880158 2.154441 1.958776 1.796371 2.327420 2.454056 3.414139 2.137928 2.332026 2.671655 2.335748 2.652220 2.283900 2.267248 2.625192 2.707684 3.011566 2.777869 2.847427 2.772909 2.708162 2.800287 2.957778 2.870013 2.919330 2.940229 2.854224 2.833660 2.806521 2.702913 2.795978 2.818839 2.800412 2.643714 2.652773 2.645084 2.899666 2.978490 2.811945 2.787963 2.754978 3.133314 2.725087 2.805251 2.945213 3.111501 4.832654 5.189491 5.435280 57.410053 57.408269 57.417147 57.408759 57.400459 57.401920 57.385649 57.394292 57.397000 57.389610 57.397128 57.384223 105.853544 105.841390 105.840359 6.871393189789D+02 PT4295.100S Fri Mar 2 22:37:51 2018 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 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 -0.258380 -0.461536 -0.235415 0.329551 -0.264712 0.270140 0.186340 -0.722028 -0.747783 -0.702586 -0.502250 -0.357476 0.253856 -0.357245 0.081849 0.245594 0.229207 0.241983 0.211069 0.238769 0.236945 0.216001 0.227362 0.225070 0.217215 0.287713 0.259346 0.270928 0.380473 0.00000 -9.96880 -9.92865 -9.92230 -9.91978 -9.91823 -9.91755 -9.91351 -9.90218 -9.89957 -9.89750 -1.00395 -0.97629 -0.92279 -0.78921 -0.75769 -0.71347 -0.69035 -0.66299 -0.63837 -0.60656 -0.59456 -0.55037 -0.51996 -0.51456 -0.46451 -0.45914 -0.43863 -0.42462 -0.41081 -0.40070 -0.39364 -0.39057 -0.38703 -0.37982 -0.36571 -0.35489 -0.34818 -0.34469 -0.34286 -0.33023 -0.32827 -0.32266 -0.31181 -0.30593 -0.28606 -0.27894 -0.26449 -0.23388 -0.22496 -0.19841 -0.07829 -0.04614 0.01168 0.04055 0.04616 0.06566 0.08372 0.09774 0.09868 0.10976 0.11366 0.12233 0.13344 0.13658 0.14157 0.14430 0.15229 0.15460 0.16320 0.17016 0.17595 0.18037 0.18982 0.19778 0.20691 0.20975 0.21362 0.23004 0.23056 0.25308 0.25664 0.26680 0.26959 0.28087 0.28911 0.30429 0.31197 0.32143 0.32466 0.33166 0.33326 0.36089 0.36516 0.37310 0.37815 0.38147 0.39308 0.39446 0.39783 0.40994 0.41198 0.43567 0.44078 0.44842 0.45693 0.46804 0.47064 0.48483 0.50406 0.53332 0.54219 0.54752 0.57250 0.57753 0.59988 0.62187 0.64005 0.64976 0.66381 0.68268 0.70533 0.73884 0.77268 0.80129 0.82083 0.82453 0.84060 0.86921 0.87750 0.89539 0.90820 0.94766 0.96331 0.96595 0.97507 0.99147 1.00186 1.04972 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85922 0.95215 0.92769 0.99476 1.12395 1.27950 0.20965 0.33944 0.45547 1.13236 0.85939 0.95163 0.89538 1.11014 1.06678 1.26729 0.33772 0.31222 0.51867 1.13253 0.85917 0.97448 0.85705 1.13170 1.20867 1.03487 0.28961 0.39060 0.38197 1.17462 0.81380 0.75169 0.49335 0.84831 0.70406 0.90677 -0.02606 0.02195 -0.00860 1.17430 0.81400 0.72063 0.61602 0.84500 0.86975 0.91625 0.05173 0.04854 0.15354 1.17432 0.81390 0.74910 0.40836 0.91642 0.89258 0.80454 -0.07193 -0.16808 0.22301 1.17445 0.81380 0.77616 0.33482 0.79736 0.95345 0.78737 -0.01250 -0.01195 0.18439 1.17422 0.81427 0.72550 0.69645 0.91909 0.93103 0.86999 0.22564 0.22050 0.14001 1.17422 0.81428 0.72672 0.70307 0.89975 0.92793 0.89501 0.19058 0.22086 0.18529 1.17423 0.81434 0.72405 0.70657 0.92284 0.87538 0.91432 0.22691 0.16107 0.20589 1.17436 0.81390 0.74725 0.61415 0.90846 0.95646 0.75212 0.09880 0.22824 0.21526 1.17431 0.81412 0.74592 0.55263 0.90181 0.94114 0.79651 0.02364 0.16553 0.25006 1.17429 0.81400 0.74957 0.43431 0.87942 0.91889 0.82926 -0.08490 -0.21308 0.23568 1.17442 0.81401 0.75525 0.57256 0.93386 0.92569 0.73809 0.12872 0.08498 0.21690 1.17464 0.81382 0.80371 0.25584 0.92215 0.78219 0.73535 0.14466 0.10841 0.18243 0.51201 0.24821 0.50953 0.25519 0.50843 0.25473 0.50920 0.27287 0.50888 0.25631 0.50899 0.25730 0.50820 0.28079 0.51026 0.26561 0.51069 0.25454 0.51066 0.27148 0.51119 0.20899 0.51124 0.23431 0.51017 0.21638 0.47334 0.14498 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 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 -0.274254 -0.451586 -0.260649 0.320114 -0.209749 0.257797 0.202652 -0.716716 -0.737721 -0.725609 -0.509001 -0.365665 0.262558 -0.344476 0.076787 0.239780 0.235281 0.236836 0.217929 0.234812 0.233709 0.211012 0.224126 0.234770 0.217865 0.279827 0.254446 0.273449 0.381677 0.00000 -1.51623919e+00 -1.00448297e+00 -1.42532396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8539 -2.5531 -0.3623 4.6371 -89.4009 -84.4747 -89.5138 -3.1302 -0.6448 0.1290 -1.6044 3.3218 -1.7174 -3.1302 -0.6448 0.1290 -32.5099 11.1451 -1.0306 24.2174 -52.9692 -6.0296 4.6843 -2.2655 2.9167 -10.8336 -3640.3828 -870.0125 -340.3000 -275.8701 -234.5586 -15.0542 27.7853 -218.5227 22.7091 -689.6076 -662.6992 -220.3186 -30.6795 -65.7935 -14.5731 0 -690.4947998 5.461E-9 7.11E-5 -1.1928576,2.4696692,-1.2768116,-2.3272628,-0.4794107,0.0958836 C01 [X(C12H14O3)] -1.5162392 -1.004483 -0.1425324 @ 0.000181646 0.000142594 -0.000001474 0.000046148 0.000096832 0.000005770 -0.000022630 -0.000041922 -0.000010099 -0.000045789 -0.000183978 0.000240802 -0.000031426 -0.000193421 0.000056207 0.000060655 -0.000021158 0.000054238 -0.000118097 0.000119493 -0.000056439 0.000123490 0.000096867 -0.000225403 -0.000005845 0.000032995 -0.000017947 0.000025574 0.000139266 -0.000158490 -0.000027739 -0.000026703 0.000018075 -0.000066973 0.000051745 0.000014345 0.000046950 0.000036612 -0.000020622 0.000060556 -0.000110363 0.000017560 -0.000066961 -0.000013084 0.000019295 -0.000012188 0.000008817 -0.000047705 -0.000058410 0.000001213 -0.000018591 0.000015178 -0.000048733 0.000055777 -0.000042969 -0.000005467 0.000047628 -0.000005868 -0.000038877 -0.000047309 -0.000017909 0.000032312 0.000055370 -0.000020297 -0.000004423 -0.000025425 -0.000049521 -0.000013587 0.000049853 0.000002849 -0.000009924 -0.000050615 0.000038266 -0.000023178 0.000045132 -0.000009215 0.000017162 -0.000007132 0.000041192 -0.000027812 0.000011150 -0.000015027 0.000015168 0.000001239 -0.000025640 -0.000028448 -0.000005187 192.12659999999994 AuxInfo=1/0/N:10,8,9,14,12,11,5,13,6,7,15,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29OOO1CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s4;s5;s6;s7;s11;s12s13;s2s3s13;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000267135 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:10,8,9,14,12,11,5,13,6,7,15,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29OOO1CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s4;s5;s6;s7;s11;s12s13;s2s3s13;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10052.inp" -scrdir="/scratch/" chk=000267135-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267135 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 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 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 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 (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| 0.000227 0.000078 0.041203 0.012774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.120924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.3056340249 178 416 178 55 55 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 29 29 29 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 0 192.12659999999994 AuxInfo=1/0/N:10,8,9,14,12,11,5,13,6,7,15,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29OOO1CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s4;s5;s6;s7;s11;s12s13;s2s3s13;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.345650 0.000000 6.481100 2.322245 0.000000 1.543870 6.556501 7.189886 0.000000 2.451857 5.325466 6.334844 1.575648 0.000000 2.345838 4.174927 4.874781 2.417435 1.526090 0.000000 1.394177 5.020523 5.093186 2.360410 2.389434 1.419477 0.000000 2.451523 7.085971 7.700863 1.538439 2.612182 3.262857 3.175001 0.000000 2.458799 7.803587 8.464226 1.529490 2.599824 3.692651 3.559893 2.554087 0.000000 3.820802 5.469789 6.898734 2.640380 1.541154 2.596801 3.709647 3.000505 3.522782 0.000000 3.646608 2.777622 3.717140 3.792938 2.668181 1.397512 2.437416 4.474413 5.053412 3.247069 0.000000 2.479865 4.874581 4.312117 3.721974 3.742177 2.480297 1.408517 4.352018 4.848502 4.980515 2.873041 0.000000 4.180537 2.406530 2.444989 4.759797 3.914035 2.432119 2.792334 5.370319 6.039581 4.631037 1.427173 2.468066 0.000000 3.722153 3.713334 2.902912 4.721050 4.317497 2.818964 2.406095 5.312271 5.943087 5.331603 2.471704 1.409579 1.423135 0.000000 5.658559 1.411861 1.257837 6.181475 5.198578 3.801287 4.269431 6.727806 7.460023 5.682492 2.538824 3.795545 1.478090 2.485983 0.000000 2.913357 5.615206 6.674940 2.177113 1.111553 2.142551 2.919659 3.496113 2.592318 2.158507 3.107777 4.196219 4.323326 4.745042 5.544883 0.000000 2.715672 6.427352 6.982524 2.194390 2.809554 3.014897 2.989539 1.104366 3.513876 3.060354 4.003297 3.981690 4.776980 4.762765 6.050652 3.862385 0.000000 2.641071 7.946708 8.324928 2.171783 3.548746 4.072385 3.630316 1.103345 2.787921 4.087413 5.322580 4.635859 6.054277 5.759810 7.448337 4.323658 1.789259 0.000000 3.439871 7.568879 8.438029 2.191011 2.961317 3.925116 4.121813 1.104490 2.831595 2.833389 5.052129 5.363438 6.105281 6.227410 7.391548 3.770007 1.792173 1.790723 0.000000 2.715671 8.637604 9.099730 2.181431 3.555642 4.467361 4.036147 2.764061 1.103654 4.470129 5.861582 5.180999 6.713340 6.417726 8.172632 3.653120 3.782822 2.542529 3.112065 0.000000 2.680359 7.731995 8.346446 2.179865 2.821701 3.771868 3.626543 3.508370 1.103644 3.947390 5.054457 4.823009 5.981696 5.872464 7.370926 2.400614 4.350463 3.766335 3.863409 1.790223 0.000000 3.440158 8.207478 9.117524 2.173376 2.889702 4.254011 4.410396 2.864044 1.105649 3.345435 5.534709 5.767460 6.675692 6.760119 8.035701 2.826444 3.867122 3.228652 2.699090 1.790033 1.792738 0.000000 4.587779 4.885632 6.592423 3.581055 2.183295 2.889970 4.217645 4.070612 4.408224 1.104962 3.092885 5.360625 4.507771 5.453349 5.339137 2.474077 4.011582 5.160519 3.926098 5.422992 4.637778 4.217752 0.000000 4.034606 5.469222 6.828435 2.951371 2.203672 2.865318 3.864513 2.763745 4.068543 1.103513 3.397238 5.026431 4.656503 5.331137 5.655631 3.095865 2.510420 3.853080 2.553583 4.856360 4.677091 3.943011 1.783449 0.000000 4.321942 6.519523 7.988772 2.902228 2.196909 3.543491 4.506561 3.186381 3.342757 1.105522 4.312197 5.855382 5.700368 6.336466 6.769002 2.518905 3.537633 4.188826 2.693096 4.271571 3.840348 2.827508 1.781518 1.792930 0.000000 4.528652 2.407713 4.013808 4.375553 2.999884 2.183420 3.443613 5.002920 5.561323 3.106343 1.093830 3.966535 2.180831 3.455580 2.756349 3.336150 4.543397 5.963078 5.379478 6.470801 5.568070 5.856525 2.600435 3.294460 4.149964 0.000000 2.767331 5.857204 4.990656 4.223062 4.565430 3.468734 2.182181 4.764036 5.183504 5.868068 3.966099 1.093215 3.467345 2.192422 4.677642 4.984601 4.471391 4.799848 5.842388 5.300443 5.151617 6.193907 6.344948 5.890379 6.664170 5.059687 0.000000 4.645341 4.043376 2.556675 5.754390 5.411522 3.913333 3.411872 6.285126 6.946397 6.408996 3.449825 2.181603 2.166578 1.094968 2.653612 5.812202 5.689464 6.645840 7.231330 7.350757 6.845168 7.803928 6.495076 6.363557 7.424520 4.338525 2.544066 0.000000 7.303054 0.994425 2.366717 7.548296 6.316254 5.163451 5.958243 8.049516 8.795765 6.410204 3.767217 5.695499 3.252383 4.437347 1.962214 6.583280 7.354272 8.901011 8.524506 9.627235 8.706543 9.195892 5.774035 6.379075 7.446925 3.373402 6.622766 4.570487 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:10,8,9,14,12,11,5,13,6,7,15,4,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29OOO1CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s4;s4;s5;s6;s7;s11;s12s13;s2s3s13;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3464060 0.3386417 0.2896717 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= 7021 NPrTT= 35868 LenC2= 6476 LenP2D= 21979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.27D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.171284180183 -690.279811029116 -0.108526848933 -690.341364339849 -0.061553310733 -689.762593599431 0.578770740418 -690.444892244924 -0.682298645494 -690.483229298179 -0.038337053255 -690.494163471140 -0.010934172961 -690.494640874590 -0.000477403450 -690.494681936576 -0.000041061986 -690.494689618839 -0.000007682263 -690.494740972928 -0.000051354089 -690.494740485825 0.000000487103 -690.494741274740 -0.000000788915 -690.494741291307 -0.000000016568 -690.494741324250 -0.000000032942 -690.494741326299 -0.000000002049 -690.494741326436 -0.000000000138 -690.494741326478 -0.000000000041 -690.494741326 18 6.871395276482e+02 -3.571803491369e+03 1.213863588370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 5.02D+02 1.78D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 2.16D+02 2.92D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 9.14D-01 1.30D-01. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 6.15D-04 2.75D-03. 52 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 8.51D-08 3.64D-05. 9 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 9.34D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 1.40D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.207 -0.452 137.832 -3.152 -3.652 82.264 390.082 -9.874 280.298 -12.579 -11.868 129.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550.300S Fri Mar 2 22:44:40 2018 -18.80078 -18.79530 -18.75391 -10.02754 -9.97871 -9.96881 -9.92864 -9.92230 -9.91977 -9.91823 -9.91756 -9.91352 -9.90218 -9.89956 -9.89749 -1.00395 -0.97629 -0.92279 -0.78921 -0.75769 -0.71347 -0.69035 -0.66299 -0.63837 -0.60656 -0.59456 -0.55037 -0.51996 -0.51456 -0.46451 -0.45914 -0.43863 -0.42461 -0.41081 -0.40070 -0.39364 -0.39057 -0.38703 -0.37982 -0.36571 -0.35490 -0.34818 -0.34469 -0.34286 -0.33023 -0.32827 -0.32266 -0.31181 -0.30593 -0.28606 -0.27894 -0.26449 -0.23388 -0.22496 -0.19841 -0.07829 -0.04614 0.01168 0.04055 0.04615 0.06566 0.08372 0.09774 0.09868 0.10976 0.11366 0.12234 0.13344 0.13659 0.14156 0.14430 0.15229 0.15459 0.16322 0.17016 0.17595 0.18037 0.18981 0.19779 0.20691 0.20974 0.21362 0.23004 0.23055 0.25306 0.25664 0.26680 0.26958 0.28086 0.28908 0.30428 0.31192 0.32144 0.32465 0.33166 0.33327 0.36086 0.36514 0.37310 0.37816 0.38148 0.39307 0.39444 0.39782 0.40998 0.41198 0.43570 0.44080 0.44841 0.45693 0.46802 0.47067 0.48484 0.50405 0.53329 0.54221 0.54751 0.57248 0.57758 0.59989 0.62188 0.64003 0.64978 0.66381 0.68270 0.70536 0.73883 0.77267 0.80131 0.82084 0.82452 0.84059 0.86921 0.87750 0.89541 0.90821 0.94765 0.96330 0.96596 0.97503 0.99147 1.00185 1.04971 1.05344 1.07334 1.09643 1.10588 1.11222 1.12673 1.13186 1.14182 1.15247 1.18276 1.19479 1.20916 1.27305 1.32667 1.37009 1.44311 1.46442 1.59282 1.73130 1.80485 22.28661 22.47319 22.49940 22.56104 22.58325 22.60118 22.63444 22.64059 22.65605 22.69257 22.73153 22.78684 41.46991 41.55406 41.57353 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 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 -0.274226 -0.451583 -0.260656 0.320063 -0.209737 0.257923 0.202524 -0.716427 -0.737776 -0.725490 -0.508958 -0.365560 0.262526 -0.344538 0.076782 0.239780 0.235221 0.236787 0.217826 0.234822 0.233715 0.211005 0.224102 0.234698 0.217825 0.279773 0.254427 0.273463 0.381690 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 O O O C C C C C C C C C C C C -0.274226 -0.069893 -0.260656 0.320063 0.030043 0.257923 0.202524 -0.026593 -0.058234 -0.048866 -0.229185 -0.111133 0.262526 -0.071075 0.076782 0.00000 1.51569291e+00 1.01548391e+00 -1.73398718e-02 2.11206967e+02 -4.52104101e-01 1.37832126e+02 -3.15177307e+00 -3.65235839e+00 8.22637068e+01 -15.0744 -10.2158 -6.7428 -0.0009 -0.0008 -0.0006 41.7568 63.4512 109.8597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.6530 63.4283 109.8594 128.3976 145.3192 188.8225 215.9336 219.8460 233.9641 258.7773 273.7937 287.8080 315.1875 358.5927 388.4118 427.9641 456.2105 475.3787 519.7278 528.2662 540.1065 586.1313 601.8546 629.4792 693.0391 702.4512 722.3928 756.0534 786.3154 804.0186 844.6731 881.5971 924.5467 931.4918 938.3294 979.5732 991.1337 1002.1455 1011.5745 1052.9807 1086.6789 1091.4399 1137.7568 1141.9556 1190.1511 1198.6199 1245.5379 1248.5542 1268.0207 1296.0285 1317.8790 1335.2311 1379.1147 1386.5450 1389.4185 1397.3844 1446.8880 1452.5263 1460.1056 1467.9902 1472.3729 1476.8838 1482.0303 1486.6165 1591.5399 1620.4979 1639.3396 2948.3660 2985.1657 2987.7190 2991.6686 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