Gaussian 09 GINC-KIMIK2073 CBGUSER 000215153 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.13879999999983 0 1 AuxInfo=1/0/N:19,15,12,13,16,17,11,10,18,8,14,9,6,7,2,3,1,4,5/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,18.1,19.1/rA:35OOO1O1O1NNCCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s14;s12;s13;s7s16s17;s15;s8;s9;s11;s11;s6;s12;s13;s1;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7251.inp" -scrdir="/scratch/" chk=000215153.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 000215153 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 19 19 19 9 27 11 32 14 7 7 8 14 24 18 9 11 20 10 21 12 13 22 23 16 25 17 26 15 19 28 29 18 30 18 31 33 34 35 1.4238 0.9922 1.4327 0.9771 1.2209 1.2208 1.2206 1.4814 1.4114 1.0156 1.4785 1.5608 1.5422 1.1307 1.5173 1.1199 1.4049 1.4017 1.1098 1.1044 1.3928 1.0962 1.3951 1.0917 1.5134 1.5231 1.1146 1.1084 1.4046 1.0956 1.403 1.0957 1.1001 1.098 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 11 8 8 14 4 4 5 6 6 6 9 9 11 1 1 1 8 8 10 9 9 12 2 2 2 8 8 22 10 10 16 10 10 17 3 3 6 14 14 14 19 19 28 12 12 18 13 13 18 7 7 16 15 15 15 33 33 34 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 27 32 14 24 24 5 18 18 9 11 20 11 20 20 8 10 21 10 21 21 12 13 13 8 22 23 22 23 23 16 25 25 17 26 26 6 15 15 19 28 29 28 29 29 18 30 30 18 31 31 16 17 17 33 34 35 34 35 35 111.5526 110.8677 118.7884 116.0248 119.5073 124.6893 117.6395 117.671 111.0078 109.8004 107.439 111.3494 108.6334 108.4891 110.4605 111.2036 102.2806 110.7444 111.1852 110.6993 118.8223 121.0236 120.1529 111.4153 102.9314 110.3774 110.7226 111.8425 109.1858 120.2237 119.7752 120.001 120.175 120.1075 119.7102 119.9253 124.2344 115.7572 110.9677 107.9826 111.2876 109.9484 111.0154 105.4459 119.1011 121.072 119.8269 119.1515 120.9674 119.8811 119.3741 119.4306 121.1951 111.536 110.9027 112.5446 106.9626 107.2319 107.3827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 27 27 27 32 32 32 14 14 14 24 24 24 8 8 24 24 4 4 5 5 6 6 6 11 11 11 20 20 20 6 6 6 9 9 9 20 20 20 1 1 8 8 21 21 9 9 13 13 9 9 12 12 10 10 25 25 10 10 26 26 3 3 3 6 6 6 14 14 14 28 28 28 29 29 29 12 12 30 30 13 13 31 31 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 11 11 11 8 8 8 8 8 8 14 14 14 14 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 8 10 21 8 22 23 9 11 20 9 11 20 3 15 3 15 16 17 16 17 1 10 21 1 10 21 1 10 21 2 22 23 2 22 23 2 22 23 12 13 12 13 12 13 16 25 16 25 17 26 17 26 18 30 18 30 18 31 18 31 19 28 29 19 28 29 33 34 35 33 34 35 33 34 35 7 17 7 17 7 16 7 16 -47.6959 75.6878 -166.1182 82.2736 -159.0391 -42.617 86.7728 -149.6721 -31.8723 -66.57 56.985 174.7849 8.2763 -174.9002 160.6796 -22.497 0.3438 -179.8185 -179.7998 0.0378 -45.4741 -169.1236 67.3612 -168.1374 68.213 -55.3022 72.4482 -51.2013 -174.7165 -83.009 163.0756 41.0579 40.3457 -73.5696 164.4126 159.8459 45.9306 -76.0872 149.8039 -29.801 -86.9748 93.4203 36.8197 -142.7851 -179.7051 0.3736 -0.0967 179.982 179.6565 0.6439 0.0569 -178.9558 -0.0659 179.8345 179.8552 -0.2444 0.1444 -179.8058 179.161 -0.7892 -104.3299 16.2352 131.5113 79.0002 -160.4346 -45.1586 54.9866 174.0946 -65.5871 -64.4074 54.7005 175.0188 179.3002 -61.5918 58.7264 -179.8928 0.2725 0.2056 -179.6291 179.8536 -0.3118 -0.1957 179.6389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9246 LenP2D= 29904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.41D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00299 0.00374 0.00481 0.00602 0.00653 0.00704 0.00920 0.01173 0.01572 0.01604 0.01651 0.02034 0.02082 0.02097 0.02110 0.02114 0.02124 0.02201 0.02807 0.03761 0.04123 0.04237 0.04973 0.05380 0.05571 0.05652 0.05744 0.05800 0.06117 0.06726 0.06922 0.08263 0.08829 0.09334 0.10840 0.12706 0.13396 0.14095 0.14949 0.15874 0.15979 0.15995 0.16001 0.16015 0.16058 0.16166 0.16888 0.17992 0.19109 0.20017 0.21659 0.22035 0.22352 0.22764 0.23541 0.24031 0.24563 0.24980 0.25014 0.25064 0.25679 0.27115 0.28834 0.29770 0.30705 0.30787 0.31409 0.31692 0.32137 0.32639 0.32762 0.32966 0.33379 0.33478 0.33684 0.33913 0.34152 0.34158 0.34177 0.34200 0.34669 0.35561 0.40247 0.41356 0.41933 0.43271 0.44651 0.44836 0.45114 0.45455 0.45992 0.47513 0.49032 0.51855 0.68541 0.82044 0.94062 0.95063 RFO step: Lambda=-8.91236675D-08. 1 2 3 0.00180445 0.00000120 0.00000000 0.00000067 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.75083 1.91552 2.79657 1.86779 2.42176 2.44378 2.44163 2.79702 2.59550 1.93749 2.80052 3.00053 2.89742 2.09598 2.87821 2.10083 2.68371 2.67909 2.08782 2.09638 2.65938 2.06998 2.66207 2.06546 2.88511 2.91987 2.09378 2.09119 2.67102 2.06567 2.66924 2.06589 2.08354 2.08625 2.08727 1.88877 1.91947 2.16800 2.00562 2.10374 2.16100 2.06038 2.06179 1.94985 1.86164 1.89445 2.04092 1.82817 1.88403 1.89619 1.87794 1.94279 1.98818 1.86341 1.89642 2.10008 2.09808 2.08497 1.86006 1.94266 1.91845 1.92402 1.90879 1.90923 2.10731 2.08333 2.09254 2.10472 2.06166 2.11635 2.12570 2.12153 2.03583 1.95469 1.86883 1.93063 1.90542 1.93710 1.86342 2.06926 2.12991 2.08399 2.07203 2.12712 2.08400 2.07583 2.07947 2.12786 1.91846 1.92942 1.94244 1.89856 1.88489 1.88886 0.73365 2.89382 -1.31336 -3.13593 -1.03753 1.08055 1.18913 -2.84401 -0.81799 -1.83683 0.41321 2.43923 -0.07145 3.05385 2.94836 -0.20952 0.01145 -3.13739 -3.13422 0.00013 -1.48410 2.70624 0.61292 2.64757 0.55472 -1.53859 0.56337 -1.52947 2.66040 -0.90288 -3.01324 1.17016 1.29325 -0.81712 -2.91691 -2.93585 1.23696 -0.86282 2.71200 -0.41828 -1.46808 1.68483 0.60653 -2.52375 3.13514 -0.00314 -0.01768 3.12722 -3.13153 0.04223 0.02128 -3.08815 0.00073 3.13490 3.13899 -0.01003 -0.00781 -3.14065 3.10060 -0.03224 -0.77997 1.30822 -2.95082 2.37787 -1.81713 0.20702 0.93270 3.02884 -1.15471 -1.13390 0.96224 3.06188 3.09994 -1.08710 1.01253 -3.13586 0.01319 0.01296 -3.12118 3.13938 -0.00969 -0.01075 3.12337 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00003 -0.00005 -0.00002 -0.00006 0.00001 0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00005 0.00001 -0.00005 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00007 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00004 0.00000 0.00004 -0.00006 0.00002 -0.00002 0.00000 -0.00008 -0.00012 0.00003 0.00009 0.00004 0.00004 -0.00001 0.00001 0.00004 -0.00003 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00006 0.00004 -0.00004 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00013 -0.00017 -0.00020 0.00054 0.00062 0.00063 -0.00011 -0.00014 -0.00013 0.00012 0.00009 0.00010 0.00022 0.00012 -0.00001 -0.00011 -0.00002 -0.00001 0.00009 0.00010 -0.00004 -0.00002 0.00003 0.00012 0.00014 0.00018 -0.00002 0.00000 0.00005 0.00029 0.00021 0.00019 0.00015 0.00007 0.00005 0.00029 0.00021 0.00019 0.00023 0.00027 0.00021 0.00025 0.00021 0.00025 0.00004 0.00005 0.00001 0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00014 0.00014 0.00010 0.00024 0.00024 0.00020 0.00001 0.00002 0.00002 0.00002 0.00003 0.00004 0.00007 0.00008 0.00008 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00008 0.00002 0.00021 0.00001 -0.00002 0.00003 0.00003 0.00012 0.00009 -0.00003 -0.00012 -0.00017 -0.00017 0.00000 0.00014 0.00000 0.00006 -0.00003 0.00005 0.00000 -0.00008 0.00000 0.00002 0.00000 0.00003 -0.00005 0.00003 0.00002 0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00045 -0.00023 0.00012 0.00009 -0.00011 -0.00004 0.00002 0.00001 0.00009 0.00007 -0.00013 -0.00003 0.00009 -0.00010 0.00003 0.00014 -0.00013 -0.00011 0.00007 -0.00001 -0.00002 0.00008 -0.00005 -0.00015 -0.00009 -0.00005 0.00014 0.00000 0.00014 0.00003 -0.00009 0.00006 0.00002 0.00002 -0.00004 0.00003 0.00003 -0.00006 0.00010 -0.00003 -0.00005 0.00010 -0.00003 -0.00009 0.00004 0.00003 -0.00006 0.00004 0.00000 -0.00004 0.00001 0.00006 -0.00007 0.00009 0.00000 0.00004 -0.00002 -0.00009 -0.00002 -0.00204 -0.00207 -0.00206 -0.00124 -0.00121 -0.00113 0.00109 0.00116 0.00101 0.00013 0.00020 0.00005 -0.00072 -0.00078 0.00031 0.00025 0.00029 0.00025 0.00030 0.00026 0.00116 0.00103 0.00106 0.00102 0.00089 0.00092 0.00110 0.00097 0.00100 -0.00031 -0.00019 -0.00045 -0.00016 -0.00004 -0.00030 -0.00014 -0.00002 -0.00028 0.00011 0.00012 0.00018 0.00018 0.00019 0.00020 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00008 0.00002 -0.00007 0.00002 0.00008 0.00001 0.00007 0.00000 -0.00002 0.00010 0.00009 0.00066 0.00082 0.00067 0.00072 0.00088 0.00073 0.00001 0.00004 0.00004 -0.00008 -0.00005 -0.00005 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00009 -0.00005 0.00003 -0.00001 0.00004 0.00000 -0.00010 0.00004 0.00024 -0.00002 -0.00005 0.00001 0.00002 0.00009 0.00012 -0.00004 -0.00010 -0.00018 -0.00024 0.00000 0.00011 -0.00001 0.00009 -0.00004 0.00001 -0.00002 -0.00009 0.00001 0.00003 0.00000 0.00005 -0.00007 0.00003 0.00002 0.00009 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00051 -0.00027 0.00012 0.00013 -0.00017 -0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00010 0.00006 0.00013 -0.00006 0.00002 0.00014 -0.00009 -0.00014 0.00011 -0.00005 -0.00003 0.00007 -0.00004 -0.00016 -0.00004 -0.00011 0.00019 -0.00004 0.00016 0.00002 -0.00010 0.00008 0.00001 0.00004 -0.00005 0.00004 0.00003 -0.00007 0.00012 -0.00005 -0.00003 0.00009 -0.00003 -0.00012 0.00004 0.00003 -0.00007 0.00005 -0.00001 -0.00005 0.00002 0.00006 -0.00008 0.00008 0.00002 0.00004 -0.00002 -0.00010 -0.00002 -0.00217 -0.00224 -0.00226 -0.00070 -0.00059 -0.00050 0.00098 0.00102 0.00088 0.00025 0.00029 0.00015 -0.00049 -0.00065 0.00029 0.00014 0.00027 0.00024 0.00039 0.00036 0.00112 0.00102 0.00109 0.00114 0.00103 0.00110 0.00108 0.00098 0.00105 -0.00002 0.00002 -0.00026 -0.00001 0.00003 -0.00025 0.00015 0.00019 -0.00009 0.00034 0.00039 0.00038 0.00043 0.00040 0.00044 0.00002 0.00004 -0.00003 -0.00001 -0.00004 -0.00012 0.00000 -0.00008 0.00004 0.00009 0.00002 0.00007 0.00001 0.00002 0.00009 0.00011 0.00080 0.00096 0.00077 0.00096 0.00112 0.00093 0.00002 0.00005 0.00006 -0.00006 -0.00002 -0.00001 0.00005 0.00009 0.00010 -0.00006 -0.00003 -0.00010 -0.00008 0.00003 0.00000 0.00002 -0.00001 2.75073 1.91556 2.79680 1.86777 2.42170 2.44379 2.44165 2.79711 2.59562 1.93746 2.80042 3.00035 2.89719 2.09598 2.87831 2.10082 2.68380 2.67905 2.08784 2.09636 2.65929 2.06999 2.66209 2.06547 2.88516 2.91980 2.09381 2.09121 2.67111 2.06567 2.66922 2.06590 2.08355 2.08626 2.08727 1.88929 1.91919 2.16812 2.00574 2.10357 2.16098 2.06039 2.06181 1.94986 1.86159 1.89434 2.04097 1.82830 1.88397 1.89621 1.87808 1.94270 1.98804 1.86352 1.89637 2.10005 2.09815 2.08493 1.85990 1.94262 1.91834 1.92421 1.90875 1.90938 2.10733 2.08323 2.09262 2.10473 2.06170 2.11630 2.12574 2.12156 2.03576 1.95481 1.86878 1.93061 1.90552 1.93707 1.86330 2.06930 2.12994 2.08392 2.07208 2.12711 2.08395 2.07586 2.07953 2.12777 1.91854 1.92943 1.94248 1.89854 1.88479 1.88883 0.73148 2.89158 -1.31562 -3.13663 -1.03812 1.08005 1.19011 -2.84298 -0.81711 -1.83658 0.41350 2.43938 -0.07195 3.05320 2.94865 -0.20939 0.01172 -3.13715 -3.13383 0.00049 -1.48298 2.70725 0.61401 2.64871 0.55576 -1.53749 0.56446 -1.52850 2.66145 -0.90289 -3.01322 1.16989 1.29324 -0.81709 -2.91716 -2.93570 1.23716 -0.86291 2.71234 -0.41789 -1.46770 1.68526 0.60693 -2.52331 3.13515 -0.00311 -0.01771 3.12721 -3.13157 0.04211 0.02128 -3.08822 0.00077 3.13499 3.13901 -0.00996 -0.00780 -3.14062 3.10069 -0.03213 -0.77917 1.30917 -2.95005 2.37883 -1.81602 0.20795 0.93272 3.02890 -1.15465 -1.13396 0.96222 3.06186 3.09999 -1.08701 1.01263 -3.13591 0.01316 0.01285 -3.12125 3.13941 -0.00968 -0.01073 3.12336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000016 0.006178 0.001804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.754642e-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 R34 R35 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 19 19 19 9 27 11 32 14 7 7 8 14 24 18 9 11 20 10 21 12 13 22 23 16 25 17 26 15 19 28 29 18 30 18 31 33 34 35 1.4557 1.0137 1.4799 0.9884 1.2815 1.2932 1.2921 1.4801 1.3735 1.0253 1.482 1.5878 1.5333 1.1091 1.5231 1.1117 1.4202 1.4177 1.1048 1.1094 1.4073 1.0954 1.4087 1.093 1.5267 1.5451 1.108 1.1066 1.4134 1.0931 1.4125 1.0932 1.1026 1.104 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 11 8 8 14 4 4 5 6 6 6 9 9 11 1 1 1 8 8 10 9 9 12 2 2 2 8 8 22 10 10 16 10 10 17 3 3 6 14 14 14 19 19 28 12 12 18 13 13 18 7 7 16 15 15 15 33 33 34 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 27 32 14 24 24 5 18 18 9 11 20 11 20 20 8 10 21 10 21 21 12 13 13 8 22 23 22 23 23 16 25 25 17 26 26 6 15 15 19 28 29 28 29 29 18 30 30 18 31 31 16 17 17 33 34 35 34 35 35 108.2187 109.9773 124.2174 114.9134 120.5355 123.8164 118.0512 118.132 111.7182 106.664 108.5438 116.9359 104.7464 107.9467 108.6436 107.5981 111.3138 113.9146 106.7654 108.6566 120.3254 120.2113 119.4602 106.5737 111.306 109.9192 110.2381 109.3658 109.3906 120.7398 119.3662 119.8937 120.5914 118.1242 121.2582 121.7937 121.5548 116.6447 111.9953 107.0762 110.6171 109.1728 110.9878 106.7661 118.5597 122.0348 119.4041 118.7186 121.8751 119.4045 118.9364 119.1449 121.9173 109.9197 110.5474 111.2937 108.7796 107.9964 108.2234 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 27 27 27 32 32 32 14 14 14 24 24 24 8 8 24 24 4 4 5 5 6 6 6 11 11 11 20 20 20 6 6 6 9 9 9 20 20 20 1 1 8 8 21 21 9 9 13 13 9 9 12 12 10 10 25 25 10 10 26 26 3 3 3 6 6 6 14 14 14 28 28 28 29 29 29 12 12 30 30 13 13 31 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 9 9 9 11 11 11 8 8 8 8 8 8 14 14 14 14 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 8 10 21 8 22 23 9 11 20 9 11 20 3 15 3 15 16 17 16 17 1 10 21 1 10 21 1 10 21 2 22 23 2 22 23 2 22 23 12 13 12 13 12 13 16 25 16 25 17 26 17 26 18 30 18 30 18 31 18 31 19 28 29 19 28 29 33 34 35 33 34 35 33 34 35 7 17 7 17 7 16 7 42.0348 165.8035 -75.25 -179.6756 -59.4461 61.9107 68.1323 -162.9495 -46.8671 -105.2428 23.6754 139.7579 -4.094 174.9728 168.9283 -12.0048 0.656 -179.7592 -179.5775 0.0073 -85.0327 155.056 35.1179 151.6947 31.7834 -88.1547 32.279 -87.6323 152.4295 -51.731 -172.6462 67.045 74.0976 -46.8176 -167.1263 -168.212 70.8728 -49.4359 155.3862 -23.9655 -84.1148 96.5335 34.7515 -144.6002 179.6302 -0.18 -1.0132 179.1766 -179.4235 2.4196 1.2192 -176.9378 0.0417 179.6163 179.8509 -0.5745 -0.4473 -179.9458 177.6512 -1.8472 -44.6891 74.9552 -169.0693 136.2417 -104.114 11.8615 53.4399 173.5399 -66.1598 -64.9676 55.1324 175.4326 177.6135 -62.2865 58.0138 -179.6714 0.7558 0.7425 -178.8302 179.8731 -0.555 -0.6158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 252.13879999999983 AuxInfo=1/0/N:19,15,12,13,16,17,11,10,18,8,14,9,6,7,2,3,1,4,5/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,18.1,19.1/rA:35OOO1O1O1NNCCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s14;s12;s13;s7s16s17;s15;s8;s9;s11;s11;s6;s12;s13;s1;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.095588 0.000000 2.988789 5.120106 0.000000 7.252069 6.990730 8.938494 0.000000 6.913071 7.743055 8.353241 2.162527 0.000000 2.794695 3.139947 2.280753 8.575325 8.549847 0.000000 6.445447 6.777545 8.053446 1.220813 1.220635 7.937022 0.000000 2.452896 2.458580 2.749575 7.115689 7.154959 1.481363 6.499957 0.000000 1.423772 2.805731 3.433034 6.431532 6.442022 2.507620 5.778721 1.560768 0.000000 2.427355 3.391464 4.374340 4.947602 4.948044 3.833123 4.261633 2.532950 1.517311 0.000000 3.802191 1.432743 4.125459 6.911006 7.364676 2.473968 6.535048 1.542185 2.562593 3.104396 0.000000 3.666454 3.151489 5.600677 4.128814 4.723925 4.679281 3.762610 3.317243 2.516203 1.404892 3.232352 0.000000 2.833025 4.727923 4.462855 4.724999 4.132004 4.619657 3.764473 3.403084 2.541538 1.401731 4.203605 2.432478 0.000000 2.994804 4.530898 1.220892 9.324345 8.987718 1.411384 8.543893 2.490014 3.294174 4.541461 3.732933 5.632343 4.972012 0.000000 4.099415 5.512181 2.420730 10.784163 10.460039 2.477666 10.014540 3.848444 4.561583 5.926716 4.909460 6.981078 6.396361 1.513405 0.000000 4.804333 4.373565 6.657357 2.737555 3.576281 5.971697 2.489215 4.548756 3.803437 2.425570 4.383524 1.392758 2.810092 6.843735 8.248111 0.000000 4.200704 5.624180 5.729522 3.575155 2.738382 5.926658 2.488541 4.613670 3.821599 2.424254 5.146997 2.808668 1.395091 6.310285 7.758674 2.445897 0.000000 5.005829 5.465954 6.699523 2.313257 2.313491 6.490469 1.478533 5.070067 4.300214 2.783100 5.208015 2.411524 2.412753 7.121526 8.577344 1.404576 1.402951 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13227 0.85950 0.94017 0.91146 1.28276 1.01907 1.16426 0.47368 0.23498 0.40985 1.13228 0.85955 0.94213 0.89623 1.11260 1.18111 1.17182 0.34361 0.39696 0.39456 1.13241 0.85928 0.96654 0.84496 1.25591 1.12876 1.03661 0.37839 0.28449 0.36187 1.13260 0.85894 0.98171 0.90647 1.21436 1.08141 1.05501 0.33870 0.26153 0.35750 1.13260 0.85894 0.98173 0.90635 1.33361 0.97231 1.04491 0.40895 0.19737 0.35145 1.15923 0.83106 0.82739 0.72747 0.95459 1.00241 1.13705 0.14185 0.14750 0.41853 1.15950 0.83052 0.90147 0.55850 1.03261 0.96826 0.98278 0.18744 0.05009 0.29056 1.17438 0.81406 0.73209 0.56947 0.75883 0.92497 0.90490 0.00444 0.16320 0.12228 1.17439 0.81395 0.73956 0.59256 0.86333 0.81508 0.89026 0.07464 0.12740 0.15290 1.17440 0.81384 0.76194 0.39424 0.91495 0.92852 0.74949 -0.13165 -0.31066 0.18671 1.17437 0.81418 0.74168 0.63405 0.98398 0.80671 0.80987 0.28290 0.09625 0.08694 1.17434 0.81398 0.75107 0.56681 0.92164 0.95277 0.76193 0.02262 0.18883 0.23321 1.17434 0.81399 0.74891 0.56056 0.92888 0.93622 0.76911 0.12126 0.09984 0.23412 1.17455 0.81404 0.79748 0.23244 0.92386 0.82965 0.73411 0.03321 0.06596 0.14134 1.17422 0.81421 0.72283 0.66053 0.86382 0.94404 0.88765 0.12264 0.23505 0.08960 1.17436 0.81400 0.75276 0.56962 0.95005 0.93028 0.74538 0.13492 0.10206 0.21476 1.17436 0.81401 0.75413 0.55832 0.92598 0.94988 0.74835 0.09635 0.14050 0.21510 1.17436 0.81397 0.76759 0.36313 0.78489 0.95512 0.84950 -0.04639 -0.22423 0.21670 1.17421 0.81439 0.72705 0.67329 0.93280 0.93241 0.85669 0.22956 0.22655 0.10417 0.49821 0.22585 0.50815 0.23981 0.51350 0.24173 0.51447 0.24457 0.50262 0.22446 0.50956 0.19017 0.51550 0.24990 0.47928 0.15736 0.50454 0.25198 0.50985 0.26664 0.50715 0.20926 0.50673 0.21091 0.49523 0.16003 0.51020 0.24447 0.51269 0.25505 0.51520 0.27973 -7.8904 3.6539 0.1507 8.6966 -126.2227 -109.2218 -115.7488 -7.7865 0.4125 1.7506 -9.1583 7.8427 1.3156 -7.7865 0.4125 1.7506 -261.0066 20.1083 4.5042 -2.4250 64.0350 -25.1672 33.9486 15.5555 -12.4306 -4.5156 -8261.5944 -1140.8689 -463.7920 196.8905 24.3547 26.7301 -35.3235 52.4682 -40.6087 -1487.3013 -1340.0853 -273.9141 23.6844 34.5451 8.1822 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 0 0 0 252.13879999999983 AuxInfo=1/0/N:19,15,12,13,16,17,11,10,18,8,14,9,6,7,2,3,1,4,5/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,18.1,19.1/rA:35OOO1O1O1NNCCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s14;s12;s13;s7s16s17;s15;s8;s9;s11;s11;s6;s12;s13;s1;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.540222 0.000000 2.694561 4.897932 0.000000 7.297129 6.875992 9.666729 0.000000 6.891866 7.637251 9.414869 2.280690 0.000000 3.198326 2.682292 2.320242 8.540969 8.738101 0.000000 6.409018 6.638095 8.869064 1.293192 1.292056 7.967939 0.000000 2.473441 2.415652 2.885324 7.269104 7.322045 1.480121 6.612116 0.000000 1.455675 3.173189 3.183993 6.522090 6.524117 2.539924 5.814000 1.587811 0.000000 2.404038 3.531733 4.642992 5.029679 5.031449 3.857445 4.290948 2.607989 1.523081 0.000000 3.826318 1.479879 4.329134 6.735971 7.068969 2.417263 6.255893 1.533251 2.660383 2.996692 0.000000 3.701943 3.292231 5.714519 4.182122 4.805740 4.492110 3.778140 3.400133 2.553601 1.420157 3.253630 0.000000 2.735597 4.756543 5.234379 4.808221 4.188599 4.872292 3.781827 3.508223 2.550051 1.417715 3.928541 2.450957 0.000000 3.294916 4.036146 1.281539 9.605902 9.629028 1.373481 8.944150 2.522612 3.206809 4.693046 3.726257 5.519578 5.553302 0.000000 4.753757 4.826206 2.453787 10.906491 11.073804 2.469444 10.327450 3.878468 4.613150 6.093206 4.819870 6.765376 7.042535 1.526737 0.000000 4.825759 4.375555 7.027863 2.775671 3.653515 5.839274 2.494202 4.653713 3.851110 2.457719 4.295610 1.407284 2.836925 6.889539 8.157611 0.000000 4.125703 5.568300 6.640460 3.654826 2.780695 6.138203 2.496066 4.732541 3.848484 2.455015 4.828507 2.833301 1.408704 6.916763 8.390859 2.470639 0.000000 4.971381 5.386695 7.401175 2.381399 2.381451 6.523284 1.481971 5.179009 4.332059 2.808991 4.958399 2.424905 2.427311 7.471419 8.859573 1.413445 1.412502 0.000000 5.212906 5.996335 2.954177 11.688676 11.831102 3.675066 11.097427 4.976377 5.314319 6.823867 6.084109 7.518122 7.746719 2.546642 1.545130 8.922383 9.118250 9.619628 0.000000 2.450676 3.366353 2.753799 7.632037 7.369158 2.113093 6.832585 1.109146 2.155900 3.025491 2.151531 4.069784 3.497590 2.747686 4.170718 5.184836 4.743597 5.438487 5.280217 0.000000 2.128685 3.104048 3.380644 6.813526 7.097429 2.581131 6.261741 2.185267 1.111710 2.153830 3.111854 2.688563 3.381291 3.192906 4.378061 4.065857 4.557860 4.806497 4.906943 3.017848 0.000000 3.970716 2.144493 5.040481 5.771489 6.045973 3.387595 5.262263 2.177953 2.830495 2.582875 1.104829 2.733969 3.298765 4.631586 5.838153 3.514323 3.969635 4.036783 7.040247 2.562445 3.447624 0.000000 4.559361 2.130577 4.587059 7.545100 7.798339 2.712302 7.059152 2.170155 3.585257 4.007654 1.109356 4.323086 4.769307 3.915988 4.847691 5.267666 5.639716 5.834646 6.262520 2.408930 4.081137 1.806977 0.000000 4.066848 2.197846 3.233741 8.667154 9.110892 1.025278 8.235593 2.126140 3.163811 4.318245 2.459853 4.652150 5.478443 2.090114 2.633663 5.977373 6.645024 6.833602 3.888725 2.931270 2.971360 3.522555 2.690305 0.000000 4.079452 2.707411 5.693183 4.844695 5.778616 4.200036 4.662940 3.408544 2.750017 2.177713 3.153345 1.095385 3.440701 5.286052 6.357898 2.171838 3.928641 3.422321 7.098004 4.301593 2.497301 2.927069 4.230075 4.144453 0.000000 2.342062 5.307550 4.788804 5.789283 4.868605 4.882635 4.677526 3.592280 2.722638 2.159960 4.309518 3.429710 1.092996 5.332846 6.854063 3.928910 2.185631 3.430323 7.497615 3.294815 3.671865 3.832941 5.018800 5.646853 4.326430 0.000000 1.013652 4.712600 1.720215 8.252287 7.863439 2.797454 7.380594 2.497585 2.017206 3.275930 4.008609 4.511708 3.682725 2.525976 3.946765 5.719444 5.086232 5.932752 4.367832 2.362152 2.495952 4.384581 4.573426 3.755974 4.735489 3.199922 0.000000 5.356705 5.420929 2.842194 11.587100 11.645288 3.058454 10.960377 4.374014 5.315516 6.768766 5.235981 7.519160 7.605395 2.133539 1.107979 8.882405 8.955923 9.503721 2.177045 4.439511 5.253527 6.257903 5.041015 3.264924 7.180032 7.327766 4.484594 0.000000 5.294379 4.380316 3.343536 10.818301 11.202643 2.550273 10.359077 4.029189 4.854605 6.244300 4.667735 6.698563 7.337338 2.178377 1.106609 8.076554 8.617853 8.920163 2.199282 4.530207 4.487840 5.741415 4.674520 2.261622 6.140001 7.304441 4.624761 1.777519 0.000000 5.814667 4.734761 7.904383 2.427981 3.972510 6.537523 2.689373 5.460024 4.744224 3.459930 4.917354 2.192548 3.929571 7.651756 8.823975 1.093104 3.449729 2.170214 9.589224 6.087575 4.795535 4.172301 5.855688 6.529104 2.533158 5.021550 6.677079 9.582963 8.628108 0.000000 4.777019 6.573560 7.292980 3.976648 2.435784 7.000811 2.692818 5.576938 4.740376 3.456541 5.718175 3.926108 2.192272 7.694302 9.199195 3.450005 1.093220 2.169466 9.906991 5.418994 5.517295 4.834701 6.433608 7.576390 5.021476 2.553333 5.708031 9.701657 9.501880 4.333529 0.000000 5.441042 0.988393 5.845952 6.778033 7.724819 3.597604 6.684183 3.292002 4.053455 4.164019 2.041181 3.684024 5.313695 4.953127 5.645604 4.524966 5.935437 5.577312 6.859867 4.139097 4.011617 2.423681 2.420461 3.022229 3.083465 5.957426 5.660687 6.173764 5.098370 4.701906 6.926380 0.000000 4.994878 6.576537 2.650854 11.878423 11.817932 4.058779 11.185427 5.178561 5.396747 6.908313 6.452895 7.770161 7.663538 2.746506 2.182640 9.151199 9.061173 9.706502 1.102564 5.292478 5.128368 7.332414 6.640762 4.508318 7.490654 7.269823 4.070552 2.543886 3.106649 9.906318 9.760018 7.489049 0.000000 6.313011 6.755502 3.978412 12.689210 12.894371 4.558310 12.135274 5.937218 6.371301 7.874014 6.934313 8.508510 8.826574 3.500427 2.191726 9.915625 10.192897 10.660899 1.103998 6.241693 5.930962 7.939334 7.017894 4.621205 8.022082 8.586922 5.458566 2.490140 2.562580 10.538317 10.992352 7.553739 1.793928 0.000000 5.056614 5.830587 3.283046 11.247594 11.508743 3.780737 10.720008 4.998093 5.067280 6.519399 6.095670 7.095075 7.525858 2.868094 2.201583 8.487852 8.855191 9.259390 1.104538 5.475859 4.460948 6.999968 6.449453 3.913994 6.606619 7.375267 4.348352 3.104538 2.547128 9.096192 9.691031 6.704772 1.785542 1.789271 0.000000 1.0223779 0.1451860 0.1346396 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= 212 212 212 213 213 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9117 LenP2D= 29379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -950.731806233249 -950.768387182182 -0.036580948933 -948.250474065215 2.517913116967 -950.979892586793 -2.729418521578 -951.115334251370 -0.135441664576 -950.963144450298 0.152189801071 -951.196780355424 -0.233635905126 -951.218425337552 -0.021644982129 -951.222585167850 -0.004159830298 -951.225060056581 -0.002474888731 -951.225100443619 -0.000040387038 -951.225107436500 -0.000006992881 -951.225106359148 0.000001077352 -951.225070431165 0.000035927982 -951.225113292470 -0.000042861304 -951.225115156726 -0.000001864256 -951.225115186724 -0.000000029998 -951.225115207800 -0.000000021077 -951.225115217141 -0.000000009341 -951.225115218247 -0.000000001105 -951.225115218364 -0.000000000117 -951.225115218363 0.000000000001 -951.225115218 22 9.479361974373e+02 -5.124567373653e+03 1.775557475293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.10430456e+00 1.43754676e+00 5.92929208e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014412316 -0.022934845 -0.012672803 0.006258657 0.019166698 -0.017192730 0.030309153 -0.060987130 0.020531965 0.056013225 0.078375120 -0.003043183 0.027845596 -0.091318524 0.014414031 0.005661713 -0.012415838 0.000882334 -0.068623526 0.010409199 -0.009441409 -0.002983373 0.002123084 0.014328549 0.003098296 0.007301497 -0.003776038 -0.008195564 0.010211135 -0.003309861 0.012314915 -0.010402428 0.013171782 -0.000762622 0.008547031 -0.001375598 -0.004781986 -0.005364959 0.000970600 -0.021007891 0.062029295 -0.010784435 -0.010155972 -0.004389577 0.013024088 0.013069005 0.007646229 0.000837392 0.007959362 -0.011705794 0.003142022 -0.009061523 0.002002808 -0.001475612 -0.005396284 -0.003196063 -0.011542123 -0.006375264 0.009072248 -0.010401046 0.004677110 -0.002283756 0.011741061 -0.006285589 -0.003800537 0.001795615 -0.001461941 -0.004869806 0.003682524 -0.006458922 0.004361486 -0.002136815 -0.000494386 -0.000952091 -0.000392347 0.000067381 -0.002038881 -0.000609197 -0.001838261 0.000988492 0.001548969 0.005503790 0.003508945 -0.003484326 0.002693616 0.001297875 -0.001857075 0.000126467 -0.001890613 0.000129230 0.000777257 0.001860331 -0.000080984 -0.008199696 0.005988216 -0.003139997 0.002136241 -0.002059932 -0.000311429 -0.004435462 0.000496843 -0.000269212 0.002418795 0.005224242 -0.002903941 0.091318524 0.018930525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.261003840943 -951.261017370483 -0.000013529540 -951.261017351902 0.000000018581 -951.261017390124 -0.000000038222 -951.261017410802 -0.000000020678 -951.261017431406 -0.000000020604 -951.261017432692 -0.000000001286 -951.261017432766 -0.000000000074 -951.261017432768 -0.000000000002 -951.261017433 9 9.469125359431e+02 -5.075116080181e+03 1.751686308944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 V V V V V V V -18.801369 -18.795468 -18.795278 -18.758000 -18.741311 -14.206144 -14.049241 -10.022894 -9.980756 -9.972097 -9.971095 -9.969017 -9.939060 -9.935837 -9.933873 -9.929176 -9.926901 -9.923386 -9.898346 -1.104051 -0.972455 -0.964266 -0.948470 -0.918918 -0.867334 -0.813896 -0.749864 -0.732802 -0.706277 -0.701998 -0.662260 -0.619974 -0.600533 -0.575961 -0.563089 -0.556199 -0.528584 -0.496860 -0.490142 -0.475324 -0.471058 -0.463555 -0.455078 -0.444323 -0.432338 -0.427521 -0.418212 -0.413512 -0.406065 -0.398147 -0.395319 -0.381747 -0.371012 -0.357203 -0.347719 -0.343915 -0.334187 -0.328665 -0.323933 -0.320239 -0.313510 -0.287698 -0.265061 -0.262428 -0.255463 -0.252247 -0.251037 -0.239133 -0.233588 -0.225576 -0.212086 -0.133956 -0.061758 -0.052174 -0.042278 -0.000355 0.046089 0.061315 0.069886 0.073806 0.079049 0.089937 0.097322 0.103747 0.104198 0.109042 0.116861 0.134878 0.142289 0.147498 0.147785 0.152370 0.152963 0.160517 0.161443 0.164591 0.170445 0.174191 0.177748 0.184787 0.188077 0.188870 0.215399 0.222764 0.238566 0.242922 0.255844 0.260710 0.262263 0.279477 0.284376 0.294155 0.295211 0.305074 0.307869 0.319313 0.320062 0.324263 0.332347 0.334438 0.339622 0.342657 0.349797 0.371094 0.377543 0.383841 0.388376 0.396215 0.405393 0.415047 0.416821 0.425926 0.431481 0.442170 0.454202 0.471358 0.488261 0.492853 0.502099 0.525593 0.527674 0.543216 0.559487 0.565010 0.570572 0.598792 0.602656 0.615085 0.623378 0.626515 0.651632 0.656511 0.678036 0.679403 0.693372 0.708318 0.728977 0.743841 0.754012 0.762676 0.783598 0.806145 0.829652 0.835659 0.853442 0.858043 0.878473 0.890506 0.902104 0.906306 0.920300 0.935053 0.962001 0.974093 0.994514 1.004555 1.008162 1.020588 1.037904 1.065000 1.071352 1.088272 1.093621 1.097478 1.114696 1.141069 1.152600 1.183556 1.198819 1.227914 1.236009 1.270639 1.297800 1.341554 1.371910 1.396290 1.450145 1.503136 1.547697 1.633444 1.670283 1.745606 1.786274 22.291926 22.395518 22.478934 22.531920 22.556893 22.563231 22.585238 22.619214 22.629339 22.648729 22.704836 22.760700 31.348895 31.477407 41.436319 41.453375 41.537507 41.557957 41.570547 29.119273 29.116829 29.116953 29.117517 29.117328 22.046862 22.044821 15.958023 15.958632 15.954701 15.958194 15.959078 15.954111 15.954182 15.954184 15.954036 15.956782 15.954131 15.957713 2.495462 2.381561 2.552072 2.819392 2.479252 2.153659 1.590373 1.776096 1.625791 1.561069 1.636483 1.855835 1.669642 1.751080 1.477977 1.708605 1.495735 1.534494 1.664277 2.094158 1.468338 1.342532 1.706465 1.569995 1.766330 1.959088 1.143739 1.500428 1.318010 1.579949 1.315840 1.415268 1.668197 1.513028 1.436570 1.511135 1.382336 1.373746 1.376823 1.470953 1.894726 1.288051 2.104501 2.294357 2.180845 1.551877 2.379351 1.336658 1.949231 2.586344 2.390283 2.204914 2.443755 1.411930 1.987231 1.941445 1.558995 1.392217 2.555150 1.667251 1.854742 1.665042 1.212605 1.613472 1.769476 1.634281 1.279515 1.386739 1.728754 1.297647 1.349040 1.448684 1.461604 1.552168 1.382804 1.672109 1.615294 1.573943 1.524344 1.985079 1.829171 1.488665 1.413418 1.583279 2.286209 1.756519 1.749338 1.330787 1.486212 1.454035 1.631940 1.770074 1.776754 1.815901 1.617761 1.759774 1.708418 1.704512 1.899572 1.715163 2.005738 1.645799 1.673028 1.815473 1.616711 2.190079 2.349869 1.965138 2.217094 1.848725 2.141630 2.420967 1.950114 2.165923 2.076768 2.397935 2.376791 2.124438 1.816128 2.171367 2.084955 2.219837 2.617536 2.287858 2.162478 2.279446 2.378881 3.183716 2.598595 2.210969 2.583105 1.957873 2.202866 2.610890 2.460463 2.385485 2.525286 2.384168 2.370139 2.500931 2.472536 2.592929 2.600878 3.123097 2.287293 2.753390 2.819244 2.798899 2.826967 2.629189 2.822891 2.960596 2.904536 2.839404 2.865077 2.887121 2.928349 2.907348 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0.81400 0.76792 0.37054 0.76858 0.94477 0.85884 -0.07350 -0.16770 0.16927 1.17424 0.81442 0.72573 0.68366 0.90758 0.93084 0.86823 0.19709 0.21604 0.14515 0.50655 0.22502 0.51313 0.26881 0.51223 0.24933 0.51432 0.25786 0.48339 0.17807 0.51254 0.21530 0.50730 0.19335 0.45279 0.16998 0.50686 0.25130 0.51346 0.27506 0.50737 0.20890 0.50689 0.20936 0.48537 0.14793 0.50684 0.23828 0.51072 0.27019 0.51012 0.27203 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 33 34 35 O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.470098 -0.484372 -0.326961 -0.215101 -0.210649 -0.382581 0.024807 -0.128961 -0.170867 0.414254 -0.420669 -0.378204 -0.359753 0.319891 -0.507058 -0.377779 -0.355132 0.372885 -0.662984 0.268436 0.218057 0.238441 0.227815 0.338533 0.272164 0.299353 0.377223 0.241844 0.211476 0.283727 0.283745 0.366703 0.254880 0.219094 0.217843 0.00000 -2.79831979e+00 2.03668532e+00 1.03678098e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1126 5.1767 2.6352 9.1833 -139.2293 -109.8818 -107.8160 -13.1123 -1.7768 1.7523 -20.2536 9.0939 11.1597 -13.1123 -1.7768 1.7523 -286.2245 42.5125 19.1723 30.2400 24.4805 -0.8419 14.4961 11.9675 22.8098 -0.5882 -9491.8547 -866.0136 -439.8256 -296.5487 -27.7336 -151.1508 -29.0731 -39.4845 -53.6584 -1681.4464 -1452.9123 -222.8305 12.7079 -18.3994 -31.3898 0 -951.2610174 6.74E-9 2.502E-5 -15.0580553,6.7610982,8.2969571,-9.7486462,-1.320987,1.3028165 C01 [X(C12H16N2O5)] -2.7983198 2.0366853 1.036781 @ 0.000039782 0.000068215 -0.000048052 -0.000030132 0.000008659 -0.000048305 -0.000013186 0.000005461 -0.000004649 0.000005796 -0.000001064 0.000000293 -0.000000254 -0.000002204 0.000001260 0.000026276 0.000085579 -0.000002133 -0.000053350 -0.000009721 -0.000012883 0.000053969 0.000016933 -0.000021500 -0.000036979 -0.000043138 0.000032196 0.000015167 0.000005708 0.000013630 -0.000001919 -0.000061515 0.000004920 0.000045422 0.000014995 0.000000206 0.000002538 0.000007712 -0.000001884 -0.000039077 -0.000005772 0.000001472 -0.000003975 -0.000036957 -0.000027833 -0.000067532 -0.000009840 -0.000012021 -0.000016727 0.000009735 -0.000003712 0.000088387 -0.000019072 0.000021310 0.000004972 0.000024687 0.000027900 -0.000004213 0.000008657 0.000022251 0.000001297 -0.000002814 -0.000010321 0.000032336 -0.000009044 -0.000003077 -0.000008942 0.000009358 0.000003628 -0.000027324 -0.000030552 -0.000005513 0.000001390 -0.000012117 -0.000001261 0.000000716 -0.000003023 0.000006033 -0.000026078 -0.000028042 0.000046506 -0.000003122 0.000022930 0.000017848 0.000004719 0.000007995 -0.000003456 0.000007690 -0.000002870 -0.000001143 0.000001265 -0.000004735 0.000003906 0.000005502 -0.000002257 0.000011363 -0.000002398 0.000000453 -0.000008699 0.000002122 -0.000004101 -0.000000019 -0.000004138 -0.000008239 0.000001739 252.13879999999983 AuxInfo=1/0/N:19,15,12,13,16,17,11,10,18,8,14,9,6,7,2,3,1,4,5/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,18.1,19.1/rA:35OOO1O1O1NNCCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s14;s12;s13;s7s16s17;s15;s8;s9;s11;s11;s6;s12;s13;s1;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000215153 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.13879999999983 0 1 AuxInfo=1/0/N:19,15,12,13,16,17,11,10,18,8,14,9,6,7,2,3,1,4,5/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,18.1,19.1/rA:35OOO1O1O1NNCCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s14;s12;s13;s7s16s17;s15;s8;s9;s11;s11;s6;s12;s13;s1;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8438.inp" -scrdir="/scratch/" chk=000215153-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215153 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000323 0.000062 0.042147 0.016909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.963257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1425.2562169956 222 520 222 71 71 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 35 35 35 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 0 0 0 252.13879999999983 AuxInfo=1/0/N:19,15,12,13,16,17,11,10,18,8,14,9,6,7,2,3,1,4,5/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,18.1,19.1/rA:35OOO1O1O1NNCCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s14;s12;s13;s7s16s17;s15;s8;s9;s11;s11;s6;s12;s13;s1;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.540222 0.000000 2.694561 4.897932 0.000000 7.297129 6.875992 9.666729 0.000000 6.891867 7.637251 9.414869 2.280690 0.000000 3.198326 2.682292 2.320242 8.540969 8.738102 0.000000 6.409018 6.638095 8.869064 1.293191 1.292056 7.967939 0.000000 2.473440 2.415652 2.885323 7.269104 7.322045 1.480121 6.612116 0.000000 1.455674 3.173189 3.183993 6.522090 6.524117 2.539925 5.814000 1.587812 0.000000 2.404038 3.531733 4.642992 5.029679 5.031449 3.857445 4.290948 2.607989 1.523081 0.000000 3.826318 1.479879 4.329134 6.735971 7.068969 2.417264 6.255892 1.533252 2.660384 2.996692 0.000000 3.701943 3.292232 5.714519 4.182122 4.805740 4.492111 3.778140 3.400133 2.553601 1.420157 3.253630 0.000000 2.735597 4.756542 5.234379 4.808221 4.188600 4.872292 3.781827 3.508222 2.550051 1.417715 3.928540 2.450957 0.000000 3.294915 4.036146 1.281538 9.605902 9.629028 1.373481 8.944150 2.522611 3.206809 4.693046 3.726257 5.519578 5.553301 0.000000 4.753757 4.826205 2.453787 10.906491 11.073805 2.469444 10.327450 3.878468 4.613150 6.093205 4.819871 6.765376 7.042535 1.526737 0.000000 4.825759 4.375555 7.027863 2.775671 3.653515 5.839275 2.494201 4.653714 3.851111 2.457720 4.295609 1.407284 2.836925 6.889540 8.157611 0.000000 4.125703 5.568300 6.640460 3.654825 2.780695 6.138203 2.496066 4.732542 3.848484 2.455016 4.828507 2.833300 1.408705 6.916763 8.390859 2.470639 0.000000 4.971381 5.386696 7.401175 2.381399 2.381450 6.523285 1.481970 5.179010 4.332059 2.808992 4.958399 2.424905 2.427312 7.471419 8.859574 1.413445 1.412502 0.000000 5.212906 5.996335 2.954177 11.688676 11.831103 3.675066 11.097427 4.976377 5.314319 6.823867 6.084110 7.518122 7.746719 2.546642 1.545130 8.922384 9.118250 9.619629 0.000000 2.450676 3.366353 2.753799 7.632037 7.369157 2.113093 6.832585 1.109146 2.155900 3.025491 2.151532 4.069784 3.497589 2.747687 4.170718 5.184837 4.743597 5.438487 5.280217 0.000000 2.128686 3.104049 3.380644 6.813527 7.097430 2.581132 6.261742 2.185268 1.111710 2.153830 3.111855 2.688564 3.381292 3.192906 4.378060 4.065857 4.557861 4.806498 4.906943 3.017849 0.000000 3.970716 2.144493 5.040482 5.771488 6.045973 3.387596 5.262263 2.177954 2.830495 2.582875 1.104829 2.733970 3.298764 4.631586 5.838154 3.514323 3.969636 4.036783 7.040248 2.562446 3.447624 0.000000 4.559361 2.130576 4.587059 7.545100 7.798339 2.712302 7.059152 2.170155 3.585257 4.007653 1.109356 4.323086 4.769306 3.915988 4.847691 5.267665 5.639716 5.834645 6.262521 2.408931 4.081137 1.806976 0.000000 4.066848 2.197846 3.233741 8.667153 9.110892 1.025279 8.235593 2.126141 3.163811 4.318245 2.459854 4.652150 5.478442 2.090115 2.633663 5.977373 6.645024 6.833603 3.888725 2.931271 2.971360 3.522555 2.690306 0.000000 4.079452 2.707412 5.693183 4.844694 5.778616 4.200037 4.662939 3.408545 2.750017 2.177712 3.153345 1.095385 3.440700 5.286052 6.357899 2.171837 3.928640 3.422321 7.098004 4.301593 2.497301 2.927069 4.230074 4.144454 0.000000 2.342063 5.307551 4.788805 5.789283 4.868605 4.882636 4.677526 3.592281 2.722639 2.159961 4.309519 3.429710 1.092996 5.332847 6.854064 3.928911 2.185631 3.430323 7.497616 3.294816 3.671866 3.832942 5.018800 5.646854 4.326430 0.000000 1.013652 4.712601 1.720215 8.252287 7.863439 2.797454 7.380594 2.497585 2.017206 3.275930 4.008610 4.511708 3.682725 2.525976 3.946765 5.719445 5.086233 5.932752 4.367832 2.362152 2.495952 4.384582 4.573426 3.755974 4.735489 3.199922 0.000000 5.356704 5.420929 2.842194 11.587100 11.645287 3.058453 10.960377 4.374013 5.315515 6.768765 5.235981 7.519160 7.605394 2.133539 1.107978 8.882405 8.955923 9.503721 2.177045 4.439510 5.253526 6.257903 5.041015 3.264923 7.180032 7.327766 4.484593 0.000000 5.294379 4.380316 3.343536 10.818301 11.202643 2.550272 10.359077 4.029189 4.854605 6.244300 4.667736 6.698563 7.337337 2.178377 1.106609 8.076554 8.617853 8.920163 2.199282 4.530207 4.487839 5.741415 4.674520 2.261622 6.140002 7.304441 4.624761 1.777518 0.000000 5.814668 4.734761 7.904383 2.427981 3.972511 6.537524 2.689373 5.460025 4.744224 3.459931 4.917354 2.192549 3.929572 7.651756 8.823976 1.093104 3.449730 2.170214 9.589225 6.087576 4.795536 4.172302 5.855688 6.529104 2.533158 5.021550 6.677080 9.582963 8.628109 0.000000 4.777019 6.573561 7.292980 3.976648 2.435784 7.000812 2.692818 5.576938 4.740376 3.456542 5.718175 3.926108 2.192272 7.694302 9.199195 3.450006 1.093220 2.169466 9.906991 5.418994 5.517295 4.834701 6.433608 7.576391 5.021476 2.553333 5.708031 9.701656 9.501880 4.333529 0.000000 5.441041 0.988393 5.845952 6.778033 7.724819 3.597605 6.684183 3.292002 4.053455 4.164018 2.041181 3.684025 5.313695 4.953128 5.645603 4.524967 5.935437 5.577312 6.859867 4.139098 4.011616 2.423681 2.420460 3.022229 3.083465 5.957427 5.660688 6.173763 5.098370 4.701906 6.926380 0.000000 4.994878 6.576536 2.650854 11.878423 11.817932 4.058779 11.185427 5.178561 5.396746 6.908313 6.452895 7.770161 7.663537 2.746505 2.182640 9.151200 9.061173 9.706503 1.102563 5.292478 5.128368 7.332415 6.640762 4.508318 7.490655 7.269824 4.070552 2.543885 3.106648 9.906318 9.760019 7.489049 0.000000 6.313011 6.755502 3.978413 12.689210 12.894372 4.558310 12.135274 5.937218 6.371301 7.874014 6.934313 8.508510 8.826574 3.500428 2.191726 9.915625 10.192897 10.660900 1.103998 6.241693 5.930962 7.939335 7.017894 4.621205 8.022083 8.586922 5.458566 2.490141 2.562580 10.538317 10.992353 7.553739 1.793928 0.000000 5.056614 5.830588 3.283046 11.247594 11.508743 3.780737 10.720008 4.998093 5.067280 6.519398 6.095671 7.095075 7.525858 2.868094 2.201583 8.487853 8.855191 9.259391 1.104538 5.475860 4.460947 6.999968 6.449454 3.913994 6.606619 7.375268 4.348351 3.104538 2.547128 9.096192 9.691032 6.704772 1.785542 1.789271 0.000000 C12H16N2O5 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 0 0 0 252.13879999999983 AuxInfo=1/0/N:19,15,12,13,16,17,11,10,18,8,14,9,6,7,2,3,1,4,5/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,18.1,19.1/rA:35OOO1O1O1NNCCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s14;s12;s13;s7s16s17;s15;s8;s9;s11;s11;s6;s12;s13;s1;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0223779 0.1451860 0.1346396 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= 10731 NPrTT= 55062 LenC2= 9117 LenP2D= 29379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 211 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -950.756731628839 -950.814915296985 -0.058183668146 -948.487514489947 2.327400807038 -950.962696926802 -2.475182436855 -951.175455453458 -0.212758526656 -950.936327771578 0.239127681880 -951.163979979828 -0.227652208250 -951.162105827943 0.001874151884 -951.248247996352 -0.086142168409 -951.259777771515 -0.011529775163 -951.260731619983 -0.000953848468 -951.260819290359 -0.000087670376 -951.260826861882 -0.000007571522 -951.260917968117 -0.000091106236 -951.260909886213 0.000008081905 -951.260919863347 -0.000009977134 -951.260920147616 -0.000000284269 -951.260920313152 -0.000000165536 -951.260920385264 -0.000000072112 -951.260920393784 -0.000000008520 -951.260920394517 -0.000000000733 -951.260920394604 -0.000000000087 -951.260920394610 -0.000000000006 -951.260920395 23 9.469131333599e+02 -5.075117197714e+03 1.751686926964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922974. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 5.50D+02 1.17D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 4.79D+02 6.93D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 9.32D-01 9.63D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 7.67D-04 4.28D-03. 78 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.29D-07 3.43D-05. 10 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.39D-11 6.21D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.41D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 510 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.896 -5.422 150.889 6.101 19.557 106.761 416.863 -16.334 351.512 15.088 91.822 201.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2435.500S 2017-11-24T09:30:15.000+01:00 -18.80136 -18.79546 -18.79527 -18.75799 -18.74131 -14.20614 -14.04923 -10.02289 -9.98076 -9.97209 -9.97108 -9.96900 -9.93904 -9.93583 -9.93386 -9.92916 -9.92690 -9.92337 -9.89834 -1.10405 -0.97245 -0.96427 -0.94847 -0.91891 -0.86733 -0.81389 -0.74986 -0.73280 -0.70627 -0.70199 -0.66226 -0.61998 -0.60053 -0.57596 -0.56309 -0.55620 -0.52858 -0.49686 -0.49014 -0.47531 -0.47106 -0.46355 -0.45508 -0.44432 -0.43233 -0.42752 -0.41821 -0.41351 -0.40606 -0.39815 -0.39532 -0.38174 -0.37101 -0.35720 -0.34771 -0.34391 -0.33418 -0.32866 -0.32393 -0.32024 -0.31351 -0.28769 -0.26506 -0.26243 -0.25546 -0.25224 -0.25103 -0.23913 -0.23358 -0.22557 -0.21208 -0.13395 -0.06175 -0.05217 -0.04227 -0.00035 0.04609 0.06133 0.06989 0.07383 0.07906 0.08993 0.09733 0.10377 0.10421 0.10904 0.11687 0.13488 0.14230 0.14751 0.14779 0.15237 0.15297 0.16052 0.16145 0.16461 0.17047 0.17421 0.17776 0.18479 0.18810 0.18889 0.21541 0.22277 0.23859 0.24295 0.25585 0.26070 0.26230 0.27948 0.28440 0.29417 0.29522 0.30510 0.30790 0.31934 0.32008 0.32428 0.33236 0.33444 0.33961 0.34273 0.34983 0.37114 0.37758 0.38388 0.38840 0.39625 0.40542 0.41507 0.41682 0.42595 0.43149 0.44220 0.45422 0.47140 0.48832 0.49291 0.50215 0.52560 0.52767 0.54322 0.55952 0.56504 0.57059 0.59881 0.60266 0.61509 0.62338 0.62655 0.65163 0.65651 0.67804 0.67942 0.69339 0.70836 0.72897 0.74384 0.75405 0.76270 0.78361 0.80616 0.82965 0.83566 0.85346 0.85804 0.87850 0.89050 0.90211 0.90631 0.92030 0.93505 0.96203 0.97410 0.99453 1.00455 1.00817 1.02060 1.03791 1.06501 1.07136 1.08828 1.09362 1.09749 1.11470 1.14107 1.15262 1.18357 1.19883 1.22793 1.23602 1.27065 1.29781 1.34157 1.37193 1.39629 1.45016 1.50317 1.54770 1.63343 1.67028 1.74562 1.78629 22.29194 22.39552 22.47894 22.53193 22.55690 22.56323 22.58525 22.61922 22.62934 22.64874 22.70485 22.76071 31.34891 31.47742 41.43632 41.45338 41.53752 41.55796 41.57055 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 33 34 35 O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.470214 -0.484391 -0.326943 -0.215113 -0.210662 -0.382647 0.024807 -0.128893 -0.170583 0.414675 -0.420793 -0.378442 -0.359883 0.319905 -0.507104 -0.377650 -0.355395 0.373008 -0.662929 0.268426 0.217959 0.238445 0.227823 0.338511 0.272185 0.299367 0.377230 0.241860 0.211493 0.283678 0.283784 0.366698 0.254871 0.219088 0.217829 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 19 O O O O O N N C C C C C C C C C C C C -0.092984 -0.117693 -0.326943 -0.215113 -0.210662 -0.044136 0.024807 0.139533 0.047376 0.414675 0.045475 -0.106256 -0.060516 0.319905 -0.053751 -0.093972 -0.071611 0.373008 0.028859 0.00000 2.73588199e+00 2.27671230e+00 -6.20968493e-01 2.58895817e+02 -5.42191372e+00 1.50888736e+02 6.10080327e+00 1.95570452e+01 1.06760608e+02 -9.7739 -7.4444 -2.4877 -0.0008 0.0001 0.0006 18.3401 29.1384 42.2296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3947 29.0232 42.1854 46.8978 71.8786 73.8139 103.0625 116.4123 138.7730 157.6758 173.2988 208.7656 233.3874 249.9212 276.5836 293.8271 305.1402 318.2253 344.8436 362.7837 410.6504 430.0651 448.5477 486.1135 515.6200 523.9479 583.3993 620.5122 625.3735 666.2993 673.6845 688.1481 694.2074 736.5300 773.1480 778.0380 794.7414 830.3421 853.0575 857.0301 882.6715 897.4611 925.3760 980.5166 993.3276 1005.9873 1007.5533 1018.6766 1024.5850 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