Gaussian 09 GINC-KIMIK2025 CBGUSER 000056184 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.14279999999985 0 1 AuxInfo=1/0/N:13,19,17,15,12,11,7,18,14,8,9,10,16,6,5,2,3,4,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:32OO1OO1O1NCC3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s6;s1s10;s8;s7;s12;s9;s3s4s7;s14s15;s5s14;s18;s7;s11;s11;s12;s13;s13;s13;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4553.inp" -scrdir="/scratch/" chk=000056184.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 17 18 19 19 19 9 11 10 16 32 16 18 7 8 10 13 16 20 9 12 15 11 21 22 14 23 24 25 26 17 18 17 27 28 19 29 30 31 1.3678 1.4108 1.2308 1.3599 0.9809 1.2245 1.2471 1.4575 1.4242 1.3929 1.5002 1.5164 1.0957 1.3997 1.4028 1.3977 1.5154 1.0957 1.0972 1.3977 1.0787 1.0968 1.0983 1.0908 1.3919 1.4545 1.3919 1.0869 1.0854 1.5248 1.093 1.0931 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 7 7 8 6 6 6 13 13 16 6 6 9 1 1 8 2 2 6 1 1 1 10 10 21 8 8 14 7 7 7 24 24 25 12 12 17 9 9 17 3 3 4 14 14 15 5 5 14 18 18 18 29 29 30 1 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 32 8 10 10 13 16 20 16 20 20 9 12 12 8 15 15 6 11 11 10 21 22 21 22 22 14 23 23 24 25 26 25 26 26 17 18 18 17 27 27 4 7 7 15 28 28 14 19 19 29 30 31 30 31 31 112.7659 111.8247 119.9122 120.013 120.0628 110.3133 107.8023 109.8672 112.3071 109.5314 106.9399 119.0775 122.4681 118.4166 122.6252 116.3258 120.9673 125.4239 120.4898 113.9291 116.5352 107.0957 109.3669 107.7531 108.3863 107.336 120.6327 123.5241 115.7969 111.3889 109.1036 117.2963 106.0603 107.6808 104.5566 120.23 119.9271 119.8414 119.9687 120.4125 119.6185 122.5687 111.8782 125.5499 119.7726 122.5687 117.6585 121.4423 118.2912 120.2665 110.263 110.2397 109.0665 111.2678 107.9539 107.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 32 32 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 16 16 16 20 20 20 6 6 13 13 20 20 6 6 12 12 6 6 9 9 1 1 8 8 2 2 2 6 6 6 8 8 23 23 12 12 18 18 12 12 17 17 9 9 27 27 5 5 5 14 14 14 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 9 9 11 11 11 16 16 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 12 12 12 12 15 15 15 15 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 8 15 10 21 22 4 7 13 16 20 13 16 20 9 12 9 12 2 11 2 11 24 25 26 24 25 26 24 25 26 3 4 3 4 3 4 1 15 1 15 14 23 14 23 17 27 17 27 1 21 22 1 21 22 17 18 17 18 15 28 15 28 5 19 5 19 14 28 14 28 29 30 31 29 30 31 27.2538 -156.0084 -45.5668 -166.2407 77.7475 -0.3942 -179.7778 -59.5421 63.4118 179.6063 119.1992 -117.8469 -1.6524 170.3922 -7.3371 -8.3485 173.9223 -3.8872 171.5493 174.8522 -9.7113 -42.954 -159.7031 81.7386 -163.2358 80.0152 -38.5431 78.0981 -38.651 -157.2093 -154.4251 26.2133 -32.6998 147.9387 87.4804 -91.8811 -0.3327 -176.9226 177.4891 0.8991 177.804 -4.7755 0.0604 177.4809 -178.0986 2.1023 -1.3027 178.8982 -146.7562 -26.4326 89.4242 37.5587 157.8823 -86.2609 -0.6211 178.94 -178.2328 1.3283 0.2243 -179.6343 -179.3371 0.8043 0.4164 -179.5514 179.9792 0.0114 0.726 -179.4085 -179.4733 0.3922 -118.581 118.1738 -0.2049 61.3877 -61.8575 179.7638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 175 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8951 LenP2D= 29684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.42D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00438 0.00568 0.00802 0.00837 0.01244 0.01365 0.01409 0.01784 0.01912 0.02043 0.02085 0.02126 0.02152 0.02160 0.02179 0.02196 0.02220 0.02909 0.03186 0.03823 0.04396 0.05530 0.05629 0.05788 0.06073 0.06868 0.07239 0.07262 0.07432 0.11674 0.12330 0.14724 0.15792 0.15997 0.15999 0.16002 0.16013 0.16038 0.16088 0.16104 0.16298 0.19394 0.21531 0.21620 0.22476 0.22936 0.23637 0.24371 0.24720 0.24759 0.24960 0.25019 0.25109 0.25286 0.25597 0.29109 0.29566 0.30171 0.31659 0.32413 0.33462 0.33849 0.33997 0.34053 0.34188 0.34377 0.34463 0.34520 0.34932 0.35170 0.35383 0.35628 0.36545 0.37556 0.37883 0.40723 0.41788 0.43988 0.44674 0.46041 0.46807 0.47391 0.48160 0.49790 0.51172 0.51919 0.83883 0.88152 0.92702 RFO step: Lambda=-1.19204628D-06. 1 2 3 0.00132697 0.00000171 0.00000000 0.00000207 0.00000165 0.00000165 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.65043 2.79391 2.38954 2.64097 1.88148 2.35682 2.39642 2.80444 2.70803 2.64608 2.91575 2.90466 2.09956 2.69940 2.65814 2.66014 2.88489 2.07598 2.09618 2.68252 2.06610 2.08515 2.08140 2.08064 2.68300 2.83562 2.65953 2.06680 2.06728 2.88226 2.08961 2.09005 2.07948 1.98328 1.90789 2.13251 2.03713 2.11317 1.98815 1.91927 1.81008 2.02088 1.88124 1.82352 2.06894 2.15096 2.06235 2.10939 2.05781 2.11532 2.14941 2.11211 2.02111 1.98392 1.85297 1.90780 1.90002 1.90594 1.91185 2.11626 2.13676 2.03017 1.90505 1.90820 1.97088 1.89823 1.89496 1.88527 2.08571 2.05315 2.14430 2.09217 2.06413 2.12688 2.14306 1.93486 2.20351 2.09399 2.10717 2.08197 2.10440 2.10356 2.07523 1.93947 1.93949 1.90120 1.87668 1.90424 1.90213 0.51469 -2.66574 -0.81626 -2.90445 1.31798 -0.00535 -3.08702 -1.06877 1.23275 -3.10872 2.10180 -1.87986 0.06185 2.87970 -0.21470 -0.29212 2.89667 -0.02912 3.07700 3.14112 -0.03596 -0.99906 -3.07351 1.11035 3.03297 0.95851 -1.14081 0.99916 -1.07530 3.10857 -2.88247 0.32160 -0.59816 2.60591 1.46780 -1.61132 0.04081 -3.06066 3.13763 0.03617 3.06637 -0.07543 -0.02820 3.11319 -3.12072 0.02534 -0.01811 3.12795 -2.59046 -0.52920 1.55746 0.58579 2.64706 -1.54948 0.00256 -3.13348 -3.13885 0.00830 0.01630 -3.13654 -3.13115 -0.00081 0.02804 -3.11453 -3.10780 0.03282 -0.00853 -3.13904 3.12843 -0.00208 -2.11324 2.08090 -0.01487 1.02933 -1.05971 3.12771 0.00006 -0.00024 0.00014 -0.00007 0.00005 0.00011 -0.00003 -0.00009 -0.00012 -0.00004 0.00016 -0.00018 0.00017 0.00001 0.00002 -0.00012 -0.00001 -0.00005 -0.00001 0.00001 -0.00007 -0.00003 -0.00012 -0.00001 -0.00009 0.00003 -0.00010 0.00000 0.00000 -0.00014 0.00002 0.00001 -0.00006 0.00003 -0.00002 0.00005 -0.00009 0.00004 -0.00007 0.00004 0.00001 0.00009 0.00000 -0.00007 0.00001 0.00011 -0.00012 -0.00006 -0.00004 0.00009 -0.00011 0.00015 -0.00004 0.00004 -0.00004 0.00001 0.00000 -0.00005 0.00005 0.00002 -0.00002 0.00000 -0.00006 -0.00010 -0.00008 0.00009 0.00004 0.00011 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00006 -0.00004 0.00000 0.00005 0.00002 -0.00007 0.00005 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00005 -0.00005 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00008 0.00002 -0.00004 0.00006 0.00000 0.00001 0.00001 0.00003 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00005 0.00003 0.00001 -0.00002 -0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00005 0.00001 -0.00005 0.00003 -0.00001 0.00022 -0.00025 0.00038 -0.00007 0.00028 0.00022 0.00009 -0.00006 -0.00043 0.00009 0.00041 -0.00029 0.00052 0.00008 -0.00021 -0.00028 0.00001 -0.00010 0.00008 0.00015 -0.00004 -0.00002 -0.00037 0.00013 -0.00008 0.00016 -0.00014 0.00006 0.00004 -0.00036 0.00005 0.00005 0.00001 0.00018 -0.00014 0.00014 -0.00026 0.00015 0.00057 0.00050 -0.00078 0.00058 -0.00036 -0.00087 0.00009 0.00011 -0.00019 -0.00012 -0.00002 0.00015 -0.00028 0.00046 -0.00019 -0.00003 -0.00054 0.00008 0.00021 -0.00042 0.00075 0.00010 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0.00006 0.00021 -0.00005 0.00001 -0.00005 -0.00004 -0.00004 -0.00010 -0.00007 -0.00008 -0.00012 -0.00005 0.00002 -0.00008 -0.00003 -0.00002 -0.00020 0.00006 0.00003 -0.00022 0.00012 0.00004 -0.00016 0.00014 0.00004 -0.00041 -0.00004 0.00027 0.00037 -0.00009 -0.00008 0.00015 0.00011 -0.00026 -0.00015 -0.00010 0.00025 -0.00013 0.00036 -0.00025 0.00004 0.00027 0.00013 -0.00002 -0.00033 -0.00009 0.00004 -0.00002 -0.00002 -0.00006 -0.00007 -0.00006 0.00023 -0.00012 0.00009 0.00004 0.00000 -0.00004 -0.00012 0.00001 0.00011 -0.00014 0.00029 -0.00016 0.00005 -0.00007 0.00002 0.00004 0.00000 -0.00003 0.00007 -0.00003 0.00017 -0.00016 -0.00006 0.00000 -0.00043 -0.00071 -0.00026 -0.00044 -0.00056 0.00028 0.00048 0.00083 0.00095 0.00097 -0.00012 0.00000 0.00002 0.00002 0.00024 0.00101 0.00123 0.00005 -0.00060 -0.00089 -0.00154 -0.00104 -0.00124 -0.00127 -0.00094 -0.00114 -0.00117 -0.00099 -0.00120 -0.00123 0.00101 0.00123 0.00073 0.00094 0.00076 0.00098 0.00011 0.00040 -0.00009 0.00020 -0.00037 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1.98832 1.91973 1.80957 2.02183 1.88080 1.82257 2.06917 2.15118 2.06190 2.10911 2.05769 2.11572 2.14899 2.11293 2.02067 1.98393 1.85270 1.90801 1.90021 1.90519 1.91251 2.11641 2.13645 2.03033 1.90442 1.90764 1.97008 1.89917 1.89490 1.88646 2.08567 2.05298 2.14452 2.09205 2.06370 2.12743 2.14292 1.93485 2.20369 2.09405 2.10659 2.08249 2.10417 2.10377 2.07524 1.93936 1.93920 1.90178 1.87575 1.90456 1.90257 0.51342 -2.66695 -0.81641 -2.90467 1.31702 -0.00470 -3.08667 -1.06856 1.23486 -3.10775 2.10003 -1.87973 0.06084 2.87906 -0.21529 -0.29070 2.89814 -0.02841 3.07636 3.13987 -0.03855 -0.99780 -3.07269 1.11057 3.03247 0.95758 -1.14234 0.99960 -1.07529 3.10798 -2.88078 0.32298 -0.59494 2.60883 1.47034 -1.60908 0.04156 -3.05995 3.13835 0.03684 3.06585 -0.07548 -0.02868 3.11318 -3.12118 0.02521 -0.01852 3.12786 -2.58983 -0.52877 1.55836 0.58776 2.64883 -1.54723 0.00260 -3.13312 -3.13924 0.00822 0.01653 -3.13656 -3.13125 -0.00115 0.02619 -3.11379 -3.10932 0.03388 -0.00859 -3.13884 3.12803 -0.00222 -2.11257 2.08301 -0.01350 1.02741 -1.06019 3.12649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000056 0.009483 0.001327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.805133e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 17 18 19 19 19 9 11 10 16 32 16 18 7 8 10 13 16 20 9 12 15 11 21 22 14 23 24 25 26 17 18 17 27 28 19 29 30 31 1.4025 1.4785 1.2645 1.3975 0.9956 1.2472 1.2681 1.484 1.433 1.4002 1.5429 1.5371 1.111 1.4285 1.4066 1.4077 1.5266 1.0986 1.1093 1.4195 1.0933 1.1034 1.1014 1.101 1.4198 1.5005 1.4074 1.0937 1.094 1.5252 1.1058 1.106 1.1004 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001 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 9 16 7 7 8 6 6 6 13 13 16 6 6 9 1 1 8 2 2 6 1 1 1 10 10 21 8 8 14 7 7 7 24 24 25 12 12 17 9 9 17 3 3 4 14 14 15 5 5 14 18 18 18 29 29 30 1 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 32 8 10 10 13 16 20 16 20 20 9 12 12 8 15 15 6 11 11 10 21 22 21 22 22 14 23 23 24 25 26 25 26 26 17 18 18 17 27 27 4 7 7 15 28 28 14 19 19 29 30 31 30 31 31 113.6335 109.3141 122.1837 116.7191 121.076 113.9128 109.9663 103.7098 115.7877 107.7871 104.4801 118.5416 123.241 118.1642 120.8589 117.9039 121.1988 123.152 121.015 115.8012 113.6704 106.1672 109.3087 108.863 109.2022 109.541 121.2529 122.4271 116.32 109.1513 109.3319 112.9229 108.7606 108.5731 108.0178 119.5026 117.637 122.8595 119.8724 118.2658 121.8613 122.7883 110.8593 126.2521 119.9769 120.7322 119.2879 120.573 120.5249 118.902 111.1235 111.1246 108.9307 107.526 109.1049 108.9839 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 11 11 9 9 9 32 32 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 16 16 16 20 20 20 6 6 13 13 20 20 6 6 12 12 6 6 9 9 1 1 8 8 2 2 2 6 6 6 8 8 23 23 12 12 18 18 12 12 17 17 9 9 27 27 5 5 5 14 14 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 9 9 11 11 11 16 16 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 12 12 12 12 15 15 15 15 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 8 15 10 21 22 4 7 13 16 20 13 16 20 9 12 9 12 2 11 2 11 24 25 26 24 25 26 24 25 26 3 4 3 4 3 4 1 15 1 15 14 23 14 23 17 27 17 27 1 21 22 1 21 22 17 18 17 18 15 28 15 28 5 19 5 19 14 28 14 28 29 30 31 29 30 29.4898 -152.7356 -46.7683 -166.413 75.5149 -0.3067 -176.873 -61.2361 70.6315 -178.1168 120.4245 -107.708 3.5438 164.9947 -12.3013 -16.7371 165.9669 -1.6682 176.2989 179.9727 -2.0602 -57.2417 -176.0993 63.6186 173.7762 54.9187 -65.3634 57.2476 -61.6099 178.108 -165.1536 18.4262 -34.2719 149.3079 84.0986 -92.3216 2.338 -175.3627 179.7728 2.0721 175.69 -4.3216 -1.6156 178.3728 -178.8043 1.4518 -1.0377 179.2184 -148.4224 -30.3208 89.2356 33.5635 151.6651 -88.7785 0.1464 -179.5355 -179.8426 0.4755 0.9337 -179.7107 -179.4018 -0.0462 1.6068 -178.4494 -178.0636 1.8802 -0.4888 -179.8537 179.2457 -0.1192 -121.0799 119.227 -0.8518 58.9763 -60.7168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14279999999985 AuxInfo=1/0/N:13,19,17,15,12,11,7,18,14,8,9,10,16,6,5,2,3,4,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:32OO1OO1O1NCC3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s6;s1s10;s8;s7;s12;s9;s3s4s7;s14s15;s5s14;s18;s7;s11;s11;s12;s13;s13;s13;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.554002 0.000000 6.267176 5.021822 0.000000 4.964339 4.149582 2.267479 0.000000 6.354537 7.458746 4.376622 4.707610 0.000000 2.830851 2.332894 3.573847 2.754503 5.142492 0.000000 4.277821 2.848171 2.384458 2.440838 5.033137 1.457505 0.000000 2.427898 3.597034 4.042545 3.125690 4.208313 1.424184 2.494566 0.000000 1.367839 4.026638 5.430928 4.266636 4.999505 2.434163 3.762464 1.399725 0.000000 2.489373 1.230795 4.696378 3.616879 6.481724 1.392898 2.468894 2.440486 2.807839 0.000000 1.410832 2.388266 5.887895 4.446200 6.903371 2.439003 3.802429 2.734214 2.314078 1.515360 0.000000 3.681865 4.804020 3.617968 3.137324 2.806312 2.478168 2.909393 1.402837 2.407496 3.735977 4.118852 0.000000 4.887508 3.885805 2.700453 3.617972 4.687332 2.427576 1.500218 2.995102 4.227041 3.499377 4.738614 3.023949 0.000000 4.146649 6.021276 4.785774 4.274816 2.358711 3.751043 4.303416 2.433070 2.781277 4.872440 4.923066 1.397745 4.258508 0.000000 2.349524 5.422382 6.272985 5.170468 4.764853 3.723811 4.920975 2.434366 1.397706 4.205180 3.557932 2.786782 5.178012 2.408060 0.000000 5.051803 3.904488 1.359932 1.224454 4.501433 2.403142 1.516366 2.989437 4.323934 3.466847 4.587041 2.931343 2.505389 4.232821 5.298468 0.000000 3.633128 6.279648 6.003396 5.170925 3.603631 4.236443 5.138500 2.813353 2.415474 5.061764 4.701866 2.418700 5.193284 1.391901 1.391882 5.260185 0.000000 5.600997 7.271728 5.055938 4.935372 1.247120 4.947512 5.191469 3.760891 4.235707 6.178592 6.343655 2.469414 4.948144 1.454547 3.738749 4.858463 2.463324 0.000000 6.488255 8.601819 6.550438 6.339915 2.383851 6.312057 6.679607 5.016804 5.176033 7.455241 7.410777 3.862764 6.403535 2.583860 4.308947 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13225 0.85939 0.94444 0.89104 0.99609 1.18418 1.28853 0.13019 0.35188 0.42016 1.13248 0.85920 0.97401 0.84587 1.08000 1.27690 1.03900 0.22775 0.40837 0.36944 1.13228 0.85943 0.95101 0.86889 1.21273 1.05967 1.20649 0.44382 0.25415 0.39707 1.13249 0.85916 0.97579 0.84248 1.06768 1.24817 1.07962 0.36578 0.41694 0.20512 1.13249 0.85920 0.97272 0.86170 1.35485 1.07153 0.95596 0.45834 0.20939 0.35561 1.15914 0.83099 0.81889 0.72031 0.96912 0.96889 1.16741 0.04014 0.12492 0.41792 1.17423 0.81407 0.73802 0.55918 0.98447 0.77070 0.89785 0.19328 0.04592 0.01809 1.17424 0.81395 0.75980 0.25806 0.85254 0.92228 0.85365 -0.07802 -0.17010 0.20950 1.17431 0.81382 0.77309 0.28523 0.86063 0.89165 0.83609 -0.03330 0.07089 0.18776 1.17444 0.81412 0.79236 0.21494 0.86104 0.89767 0.76492 0.07846 0.09654 0.14344 1.17425 0.81406 0.74570 0.64709 0.81269 0.89317 0.95401 0.09698 0.13225 0.18620 1.17426 0.81380 0.75194 0.53964 0.91458 0.96874 0.77194 0.11632 0.18152 0.21400 1.17414 0.81430 0.72436 0.69008 0.94024 0.94562 0.86497 0.19296 0.22277 0.13086 1.17426 0.81378 0.75261 0.44234 0.91980 0.92957 0.80860 -0.08373 -0.28326 0.22694 1.17430 0.81402 0.74831 0.55546 0.91287 0.95465 0.78390 0.01348 0.17671 0.23712 1.17457 0.81381 0.80911 0.21430 0.75567 0.80957 0.90227 0.17459 0.09566 0.12216 1.17433 0.81393 0.75161 0.56797 0.94983 0.93360 0.75431 0.11833 0.04662 0.24135 1.17458 0.81373 0.79326 0.32055 0.94326 0.86898 0.67219 0.06270 0.07967 0.17535 1.17417 0.81423 0.72743 0.71168 0.88346 0.94311 0.92657 0.18439 0.23554 0.19738 0.50591 0.18229 0.51137 0.22460 0.51334 0.23918 0.51804 0.17572 0.51043 0.25067 0.51090 0.24161 0.51421 0.22605 0.51412 0.22310 0.52042 0.22024 0.51017 0.25242 0.51036 0.25380 0.50845 0.22642 0.47455 0.13135 -1.7007 1.2832 0.4337 2.1742 -116.5576 -101.3735 -112.0074 -10.3377 0.9784 -1.4391 -6.5781 8.6059 -2.0279 -10.3377 0.9784 -1.4391 -77.8576 -26.3459 5.3542 23.0157 44.3112 -11.6583 5.3628 1.6764 -26.6612 -10.9603 -3757.3156 -1915.4215 -446.5078 -97.9810 -27.3736 -36.9742 112.5826 4.3125 0.3172 -937.9938 -661.7690 -413.7912 -6.5519 -1.9958 18.4715 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 0 250.14279999999985 AuxInfo=1/0/N:13,19,17,15,12,11,7,18,14,8,9,10,16,6,5,2,3,4,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:32OO1OO1O1NCC3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s6;s1s10;s8;s7;s12;s9;s3s4s7;s14s15;s5s14;s18;s7;s11;s11;s12;s13;s13;s13;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631919 0.000000 6.477814 4.773219 0.000000 5.154803 3.969690 2.323001 0.000000 6.431278 7.436407 4.879328 4.824025 0.000000 2.833533 2.344391 3.692106 2.833913 5.139285 0.000000 4.295722 2.772094 2.417751 2.487018 5.080840 1.484044 0.000000 2.462297 3.639086 4.343399 3.303371 4.215588 1.433026 2.553710 0.000000 1.402546 4.118043 5.758352 4.510859 5.052395 2.459711 3.826461 1.428460 0.000000 2.515704 1.264492 4.664140 3.581351 6.482131 1.400243 2.455951 2.466929 2.861223 0.000000 1.478475 2.432866 5.994507 4.551920 6.978736 2.480336 3.840058 2.808637 2.411554 1.526621 0.000000 3.725535 4.830860 4.072322 3.322820 2.809119 2.498410 3.006900 1.406625 2.432258 3.758515 4.187264 0.000000 4.981319 3.897363 2.821193 3.744679 4.880989 2.537596 1.542946 3.172822 4.383362 3.583707 4.862732 3.284286 0.000000 4.219913 6.086644 5.319911 4.534570 2.407392 3.792987 4.414957 2.462830 2.817919 4.925500 5.025562 1.419526 4.511777 0.000000 2.407624 5.525004 6.700965 5.467889 4.855414 3.759685 5.004399 2.470894 1.407683 4.267590 3.663551 2.822155 5.360428 2.448103 0.000000 5.193469 3.707425 1.397540 1.247174 4.693654 2.474437 1.537080 3.175048 4.539876 3.422313 4.664938 3.180506 2.608984 4.529608 5.569427 0.000000 3.700757 6.370237 6.520467 5.481627 3.704020 4.278817 5.242513 2.848692 2.436334 5.123731 4.809978 2.452727 5.413676 1.419781 1.407365 5.568340 0.000000 5.719711 7.328843 5.607460 5.155095 1.268129 4.995200 5.293868 3.808701 4.317366 6.239824 6.473189 2.498564 5.190148 1.500544 3.843804 5.131441 2.565012 0.000000 6.624512 8.677569 7.110626 6.581637 2.428838 6.363436 6.781415 5.067535 5.261214 7.528120 7.556326 3.887072 6.634505 2.605807 4.418810 6.640012 3.011717 1.525224 0.000000 4.658343 2.154759 2.814528 2.961609 6.178813 2.053865 1.111042 3.399442 4.498734 2.384188 3.906788 4.065334 2.159271 5.471190 5.793094 2.109753 6.198866 6.398865 7.881014 0.000000 2.072972 2.593830 6.806334 5.483443 8.015176 3.344141 4.578175 3.809996 3.302495 2.149845 1.098562 5.209993 5.516010 6.025508 4.461501 5.527122 5.708962 7.492135 8.541546 4.437573 0.000000 2.121530 2.950990 6.157831 4.366714 7.086650 2.980746 4.287119 3.176351 2.805377 2.162163 1.109253 4.412324 5.500733 5.183116 3.895367 4.772733 4.967513 6.577731 7.617706 4.380984 1.803460 0.000000 4.647896 5.047548 3.186513 2.871430 2.402759 2.793200 2.736485 2.196202 3.445950 4.160857 4.884674 1.093332 2.904588 2.141659 3.913966 2.563916 3.418670 2.623726 4.142631 3.837015 5.899778 5.082075 0.000000 4.779885 3.763012 3.851573 4.606307 5.660372 2.771127 2.171464 3.457493 4.406326 3.526511 4.722453 3.848211 1.103412 4.980583 5.414879 3.534643 5.657373 5.805001 7.165522 2.459588 5.198135 5.537511 3.724706 0.000000 6.042056 4.503288 2.496745 4.065265 5.322297 3.468413 2.172327 4.193072 5.457740 4.421584 5.804391 4.160674 1.101432 5.370049 6.424146 2.824765 6.387933 5.845238 7.301108 2.490517 6.418351 6.394026 3.558977 1.792319 0.000000 5.042801 4.696335 3.135342 3.964215 3.932105 2.875470 2.217272 2.988270 4.185421 4.130330 5.205162 2.690073 1.101025 3.725912 4.914199 2.957332 4.725434 4.245285 5.651772 3.103811 5.964197 5.800202 2.267930 1.789885 1.782026 0.000000 2.596874 6.097630 7.745265 6.426345 5.842642 4.611131 5.941859 3.446735 2.153122 4.874588 3.975466 3.915261 6.309504 3.452269 1.093701 6.573439 2.191318 4.750796 5.083318 6.642912 4.582937 4.181436 5.007448 6.247362 7.393211 5.909020 0.000000 4.570218 7.440603 7.482444 6.463163 4.068718 5.372189 6.313861 3.942599 3.423233 6.187488 5.767098 3.450376 6.404946 2.190878 2.164198 6.588524 1.093957 2.811275 2.657416 7.284676 6.616532 5.878776 4.322378 6.633743 7.352929 5.639990 2.519979 0.000000 6.586190 8.856663 7.596084 6.740801 3.164534 6.617683 7.195813 5.268596 5.281084 7.668288 7.519586 4.222873 7.257468 2.899977 4.317626 6.987555 2.982406 2.182808 1.105776 8.266976 8.506983 7.445345 4.609713 7.788938 7.983373 6.351793 4.853577 2.453693 0.000000 6.608384 8.911448 7.689650 7.249889 3.154749 6.619829 7.112727 5.290366 5.306666 7.740178 7.693949 4.245533 6.816142 2.912345 4.331277 7.193563 2.982348 2.182996 1.106006 8.197146 8.604545 7.874608 4.637062 7.195976 7.537023 5.807216 4.864958 2.431175 1.783976 0.000000 7.649662 9.478034 7.397761 7.074701 2.526898 7.145874 7.389973 5.931971 6.267575 8.377188 8.515572 4.648525 7.159676 3.513180 5.497467 7.110216 4.092378 2.150867 1.100413 8.499474 9.522068 8.560547 4.682849 7.769201 7.698696 6.140546 6.183039 3.749458 1.797268 1.796104 0.000000 7.129486 5.464779 0.995638 2.404706 5.027225 4.424020 3.288292 4.967872 6.364482 5.356038 6.610123 4.574251 3.794938 5.720042 7.236177 1.965920 6.965879 5.851620 7.303678 3.652029 7.461117 6.628304 3.637700 4.840041 3.454712 3.999433 8.286908 7.879748 7.729538 7.996236 7.497059 0.000000 0.4941724 0.3206488 0.2163361 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9870 NPrTT= 51159 LenC2= 8906 LenP2D= 29318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.05D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -932.464720989562 -932.247831007569 0.216889981993 -932.757928921821 -0.510097914252 -932.817067085389 -0.059138163568 -932.892827537425 -0.075760452036 -932.898351275077 -0.005523737652 -932.899132394839 -0.000781119761 -932.899219919945 -0.000087525106 -932.899239993590 -0.000020073645 -932.899406439526 -0.000166445936 -932.899405929652 0.000000509873 -932.899406907635 -0.000000977983 -932.899407006731 -0.000000099096 -932.899407056550 -0.000000049819 -932.899407060398 -0.000000003848 -932.899407060577 -0.000000000179 -932.899407060618 -0.000000000040 -932.899407060607 0.000000000010 -932.899407061 18 9.299619523199e+02 -5.141901380619e+03 1.798778705069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.69098648e-01 5.04833791e-01 1.70648039e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008093583 0.019744019 0.011982085 0.038791405 -0.020050146 0.007101559 -0.001841177 -0.018858536 0.020412743 -0.000324271 0.012167195 -0.036753984 0.005802519 -0.034801389 0.002435075 0.006639301 0.009316180 -0.002033931 -0.010937789 0.002643740 -0.003458821 0.002330157 -0.018409373 -0.000483249 -0.020666223 0.013583853 0.002863369 -0.033194068 0.011287118 -0.007801301 0.034770243 0.002972188 -0.009476807 0.005112767 0.002205913 -0.004617307 0.002878492 -0.018481219 0.034854829 -0.002271206 0.004016839 -0.000713492 -0.005525582 0.005161478 -0.000682784 0.008159230 -0.001479430 0.007419894 0.000233077 0.019607745 0.000322893 -0.023415430 0.003044663 -0.000968243 0.002794034 -0.004783826 0.000319585 0.007696597 0.005596936 -0.000867055 0.002640819 0.001176165 0.001305839 0.000578820 -0.002595428 -0.009586077 -0.000477290 -0.007588342 0.000866239 0.002208819 0.004851770 0.001069575 0.001453850 -0.004118542 0.001805655 -0.004463920 0.002253066 -0.004141562 0.004670889 0.004687193 -0.000476574 -0.005987369 -0.000575384 -0.000171486 -0.002000150 0.008222593 -0.003987818 -0.002313332 0.008644845 0.002853342 -0.000968922 -0.004398587 0.000242866 -0.004280707 -0.005043297 -0.009635059 0.038791405 0.011848573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.922545058672 -932.922591498807 -0.000046440135 -932.922589344603 0.000002154204 -932.922592088030 -0.000002743428 -932.922674102402 -0.000082014372 -932.922674237070 -0.000000134667 -932.922674273968 -0.000000036899 -932.922674445391 -0.000000171423 -932.922674462671 -0.000000017279 -932.922674463204 -0.000000000533 -932.922674463322 -0.000000000118 -932.922674463307 0.000000000015 -932.922674463315 -0.000000000009 -932.922674463 13 9.286721203958e+02 -5.076888565807e+03 1.767201185220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.826800 -18.820931 -18.782234 -18.767004 -18.756672 -14.075130 -10.053871 -10.029323 -9.995576 -9.992307 -9.983474 -9.979160 -9.978973 -9.931588 -9.931180 -9.928798 -9.928760 -9.906640 -9.904457 -1.034078 -1.006314 -0.977828 -0.954101 -0.950955 -0.897801 -0.802551 -0.744203 -0.725542 -0.706122 -0.684887 -0.661392 -0.624900 -0.609388 -0.593986 -0.562717 -0.551660 -0.513140 -0.490043 -0.469700 -0.467035 -0.462236 -0.447916 -0.434130 -0.429825 -0.415649 -0.409741 -0.403595 -0.400919 -0.390079 -0.383565 -0.378462 -0.370650 -0.369635 -0.363569 -0.356909 -0.353811 -0.344499 -0.336422 -0.328794 -0.327171 -0.310775 -0.294470 -0.290801 -0.285597 -0.248722 -0.238269 -0.228040 -0.209867 -0.207429 -0.099655 -0.074960 -0.067022 -0.043848 -0.006395 0.020672 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GINC-KIMIK2029 CBGUSER 000056184 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:13,19,17,15,12,11,7,18,14,8,9,10,16,6,5,2,3,4,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:32OO1OO1O1NCC3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s6;s1s10;s8;s7;s12;s9;s3s4s7;s14s15;s5s14;s18;s7;s11;s11;s12;s13;s13;s13;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32291.inp" -scrdir="/scratch/" chk=000056184-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 000056184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000490 0.000134 0.066349 0.012794 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.672628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.0925760019 216 508 216 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:13,19,17,15,12,11,7,18,14,8,9,10,16,6,5,2,3,4,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:32OO1OO1O1NCC3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s6;s1s10;s8;s7;s12;s9;s3s4s7;s14s15;s5s14;s18;s7;s11;s11;s12;s13;s13;s13;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631919 0.000000 6.477813 4.773219 0.000000 5.154803 3.969690 2.323001 0.000000 6.431278 7.436408 4.879329 4.824025 0.000000 2.833534 2.344391 3.692105 2.833913 5.139285 0.000000 4.295722 2.772094 2.417751 2.487018 5.080840 1.484045 0.000000 2.462297 3.639085 4.343398 3.303371 4.215588 1.433025 2.553710 0.000000 1.402546 4.118043 5.758351 4.510859 5.052395 2.459711 3.826461 1.428460 0.000000 2.515705 1.264492 4.664140 3.581351 6.482131 1.400244 2.455951 2.466929 2.861223 0.000000 1.478474 2.432867 5.994507 4.551920 6.978736 2.480337 3.840059 2.808638 2.411554 1.526621 0.000000 3.725535 4.830860 4.072322 3.322820 2.809119 2.498410 3.006900 1.406625 2.432257 3.758515 4.187264 0.000000 4.981319 3.897363 2.821193 3.744679 4.880989 2.537596 1.542946 3.172822 4.383362 3.583706 4.862732 3.284286 0.000000 4.219912 6.086643 5.319911 4.534570 2.407392 3.792986 4.414957 2.462830 2.817918 4.925500 5.025562 1.419526 4.511777 0.000000 2.407623 5.525003 6.700964 5.467889 4.855414 3.759685 5.004399 2.470894 1.407683 4.267590 3.663550 2.822155 5.360428 2.448103 0.000000 5.193469 3.707425 1.397540 1.247174 4.693653 2.474437 1.537080 3.175048 4.539875 3.422313 4.664939 3.180506 2.608984 4.529607 5.569427 0.000000 3.700758 6.370237 6.520467 5.481627 3.704020 4.278818 5.242513 2.848693 2.436335 5.123732 4.809978 2.452727 5.413677 1.419781 1.407366 5.568340 0.000000 5.719712 7.328843 5.607460 5.155095 1.268129 4.995200 5.293868 3.808701 4.317366 6.239825 6.473190 2.498565 5.190149 1.500545 3.843805 5.131441 2.565012 0.000000 6.624513 8.677569 7.110627 6.581638 2.428838 6.363436 6.781415 5.067536 5.261213 7.528121 7.556327 3.887072 6.634506 2.605808 4.418811 6.640012 3.011716 1.525225 0.000000 4.658342 2.154759 2.814528 2.961609 6.178814 2.053865 1.111042 3.399441 4.498734 2.384188 3.906788 4.065334 2.159271 5.471190 5.793094 2.109754 6.198867 6.398866 7.881015 0.000000 2.072972 2.593831 6.806334 5.483443 8.015176 3.344142 4.578175 3.809997 3.302496 2.149846 1.098562 5.209993 5.516010 6.025508 4.461500 5.527122 5.708963 7.492135 8.541547 4.437573 0.000000 2.121531 2.950991 6.157831 4.366714 7.086650 2.980747 4.287120 3.176351 2.805378 2.162164 1.109254 4.412325 5.500734 5.183117 3.895367 4.772733 4.967513 6.577732 7.617707 4.380985 1.803460 0.000000 4.647896 5.047547 3.186513 2.871430 2.402760 2.793199 2.736485 2.196202 3.445949 4.160857 4.884674 1.093332 2.904588 2.141659 3.913967 2.563915 3.418670 2.623727 4.142632 3.837015 5.899778 5.082075 0.000000 4.779885 3.763012 3.851573 4.606307 5.660372 2.771127 2.171464 3.457493 4.406325 3.526510 4.722453 3.848211 1.103412 4.980583 5.414878 3.534643 5.657373 5.805001 7.165523 2.459588 5.198135 5.537512 3.724705 0.000000 6.042056 4.503288 2.496745 4.065266 5.322297 3.468413 2.172327 4.193071 5.457739 4.421584 5.804391 4.160673 1.101431 5.370049 6.424146 2.824765 6.387933 5.845238 7.301109 2.490518 6.418352 6.394027 3.558977 1.792319 0.000000 5.042801 4.696335 3.135343 3.964216 3.932105 2.875470 2.217272 2.988270 4.185421 4.130330 5.205162 2.690073 1.101025 3.725911 4.914199 2.957332 4.725434 4.245285 5.651773 3.103811 5.964198 5.800202 2.267930 1.789885 1.782026 0.000000 2.596874 6.097630 7.745264 6.426344 5.842642 4.611131 5.941859 3.446735 2.153121 4.874588 3.975466 3.915260 6.309504 3.452269 1.093700 6.573438 2.191319 4.750796 5.083318 6.642912 4.582936 4.181436 5.007447 6.247361 7.393210 5.909020 0.000000 4.570218 7.440603 7.482443 6.463163 4.068718 5.372189 6.313861 3.942599 3.423232 6.187488 5.767098 3.450376 6.404946 2.190878 2.164198 6.588523 1.093956 2.811275 2.657416 7.284676 6.616532 5.878776 4.322378 6.633743 7.352928 5.639990 2.519979 0.000000 6.586191 8.856663 7.596084 6.740801 3.164534 6.617682 7.195813 5.268596 5.281084 7.668289 7.519586 4.222872 7.257469 2.899978 4.317627 6.987554 2.982406 2.182808 1.105776 8.266976 8.506984 7.445345 4.609713 7.788938 7.983373 6.351792 4.853577 2.453693 0.000000 6.608384 8.911449 7.689651 7.249889 3.154749 6.619829 7.112728 5.290367 5.306666 7.740178 7.693949 4.245533 6.816142 2.912346 4.331278 7.193563 2.982348 2.182996 1.106006 8.197147 8.604545 7.874609 4.637063 7.195977 7.537023 5.807216 4.864959 2.431175 1.783976 0.000000 7.649662 9.478034 7.397761 7.074701 2.526897 7.145874 7.389973 5.931971 6.267575 8.377188 8.515572 4.648525 7.159676 3.513181 5.497467 7.110215 4.092378 2.150866 1.100413 8.499474 9.522068 8.560547 4.682849 7.769200 7.698695 6.140545 6.183039 3.749458 1.797268 1.796103 0.000000 7.129485 5.464779 0.995638 2.404706 5.027226 4.424020 3.288292 4.967871 6.364482 5.356038 6.610124 4.574252 3.794938 5.720042 7.236177 1.965920 6.965879 5.851621 7.303679 3.652029 7.461118 6.628304 3.637699 4.840041 3.454712 3.999433 8.286907 7.879748 7.729538 7.996236 7.497058 0.000000 C13H13NO5 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 0 250.14279999999985 AuxInfo=1/0/N:13,19,17,15,12,11,7,18,14,8,9,10,16,6,5,2,3,4,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1/rA:32OO1OO1O1NCC3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s6;s1s10;s8;s7;s12;s9;s3s4s7;s14s15;s5s14;s18;s7;s11;s11;s12;s13;s13;s13;s15;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4941724 0.3206487 0.2163361 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= 9870 NPrTT= 51159 LenC2= 8906 LenP2D= 29318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.05D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -932.492160336844 -932.190359584620 0.301800752224 -932.766623442826 -0.576263858206 -932.858572344983 -0.091948902157 -932.917073943643 -0.058501598660 -932.921349313518 -0.004275369875 -932.922469868591 -0.001120555073 -932.922569668857 -0.000099800265 -932.922592489121 -0.000022820264 -932.922594755863 -0.000002266742 -932.922697780793 -0.000103024930 -932.922697212131 0.000000568662 -932.922698093033 -0.000000880902 -932.922698130430 -0.000000037397 -932.922698150118 -0.000000019688 -932.922698151483 -0.000000001365 -932.922698151602 -0.000000000119 -932.922698151645 -0.000000000043 -932.922698151672 -0.000000000027 -932.922698152 19 9.286720390430e+02 -5.076888355697e+03 1.767201042500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753371. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 5.24D+02 1.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 2.02D+02 2.73D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 7.28D-01 6.51D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 5.34D-04 1.89D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 8.91D-08 3.12D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.11D-11 3.17D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.81D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.513 14.696 181.373 -1.364 5.601 99.371 423.895 45.821 385.297 -5.351 16.497 171.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2424S 2017-05-24T17:11:06.000+02:00 -18.82679 -18.82094 -18.78223 -18.76701 -18.75667 -14.07513 -10.05387 -10.02933 -9.99558 -9.99231 -9.98347 -9.97916 -9.97898 -9.93159 -9.93119 -9.92879 -9.92876 -9.90665 -9.90446 -1.03408 -1.00632 -0.97783 -0.95410 -0.95096 -0.89780 -0.80255 -0.74421 -0.72554 -0.70613 -0.68489 -0.66139 -0.62490 -0.60939 -0.59399 -0.56272 -0.55166 -0.51314 -0.49004 -0.46970 -0.46704 -0.46224 -0.44792 -0.43413 -0.42982 -0.41565 -0.40974 -0.40360 -0.40092 -0.39008 -0.38357 -0.37846 -0.37065 -0.36964 -0.36357 -0.35691 -0.35381 -0.34450 -0.33642 -0.32879 -0.32717 -0.31078 -0.29447 -0.29080 -0.28560 -0.24872 -0.23827 -0.22804 -0.20987 -0.20743 -0.09966 -0.07496 -0.06702 -0.04385 -0.00639 0.02068 0.03015 0.06929 0.08104 0.08823 0.08967 0.09964 0.10312 0.11469 0.12242 0.12703 0.12738 0.13360 0.13843 0.14713 0.15192 0.16171 0.16575 0.16808 0.17047 0.17165 0.18185 0.19317 0.20598 0.21069 0.22995 0.23678 0.24083 0.24627 0.24997 0.25204 0.26100 0.26947 0.27330 0.27773 0.28697 0.30145 0.30515 0.30885 0.31127 0.32090 0.32932 0.33713 0.34708 0.35776 0.36213 0.37368 0.37811 0.38392 0.38974 0.39867 0.40408 0.41705 0.42265 0.43491 0.43725 0.44279 0.44989 0.46544 0.47090 0.47903 0.48503 0.49537 0.51957 0.52242 0.53557 0.57582 0.58634 0.60081 0.60497 0.61621 0.62615 0.64073 0.64112 0.66622 0.67193 0.69688 0.72819 0.74148 0.76209 0.77436 0.78425 0.80650 0.81209 0.83454 0.84270 0.84663 0.85958 0.88168 0.88586 0.89335 0.90019 0.91054 0.93263 0.93573 0.96423 0.97997 0.99676 1.02777 1.04569 1.05094 1.06407 1.07781 1.09861 1.10329 1.11360 1.12354 1.15676 1.15851 1.16874 1.18961 1.21023 1.25803 1.32181 1.33043 1.36757 1.45738 1.53686 1.62585 1.64054 1.67011 1.73581 1.75129 22.26851 22.38272 22.40278 22.49809 22.55016 22.55878 22.57150 22.59259 22.61643 22.62082 22.66083 22.71781 22.77954 31.51138 41.44714 41.51430 41.53205 41.53670 41.55004 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.239020 -0.246618 -0.408380 -0.211153 -0.232986 -0.241556 -0.165947 0.372532 0.153163 0.201145 -0.422658 -0.452667 -0.687322 0.299081 -0.351370 0.169203 -0.349484 0.112861 -0.788995 0.302817 0.267530 0.249639 0.295151 0.230568 0.256769 0.251346 0.259025 0.249800 0.239057 0.237066 0.261873 0.389528 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 C C C C C C C C C C C C C -0.239020 -0.246618 -0.018851 -0.211153 -0.232986 -0.241556 0.136871 0.372532 0.153163 0.201145 0.094511 -0.157516 0.051361 0.299081 -0.092345 0.169203 -0.099684 0.112861 -0.050999 0.00000 7.45844699e-01 -6.11776301e-01 2.55919488e-01 2.22513090e+02 1.46964296e+01 1.81373298e+02 -1.36402387e+00 5.60086522e+00 9.93711391e+01 -6.4652 -3.1307 -0.0006 -0.0005 0.0006 6.9987 30.4541 45.9629 55.3648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4188 45.9473 55.3570 68.6161 87.2154 102.0487 111.5325 148.8557 156.3428 169.5999 181.9829 218.4604 242.1423 289.9397 297.4649 313.0612 350.3097 380.8900 416.4494 441.0726 471.3409 477.0702 497.0713 524.2283 539.6675 549.5785 556.7924 586.4181 620.2731 648.2487 657.4322 664.7858 708.0504 725.2608 743.8285 804.2841 824.7145 832.7506 925.9238 937.7438 954.5465 962.3688 976.5170 999.7667 1011.5382 1026.4251 1034.3568 1061.4942 1082.5393 1119.5142 1125.2381 1151.0695 1207.3135 1208.9217 1240.2029 1271.1558 1285.2333 1297.6478 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