Gaussian 09 GINC-KIMIK2079 CBGUSER 000187052 EM64L-G09RevD.01 12-Oct-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 200.1072999999999 0 1 AuxInfo=1/0/N:15,9,10,11,12,7,8,13,14,6,5,1,2,4,3/CRV:8.3,9.3,10.2,12.1,14.1,15.1/rA:31O1OO1O1NN2CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s9;s10;s1s11;s2s4s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29161.inp" -scrdir="/scratch/" chk=000187052.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 000187052 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 16 16 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 15 15 15 13 14 31 6 14 6 7 8 9 16 17 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 15 28 29 30 1.2087 1.3772 0.9951 1.2023 1.2067 1.3335 1.4939 1.4896 1.5355 1.1162 1.109 1.5364 1.1132 1.1171 1.5301 1.1104 1.1118 1.531 1.1108 1.1123 1.5183 1.1098 1.1084 1.501 1.1132 1.1139 1.5031 1.0988 1.0955 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 7 3 5 5 5 9 9 16 5 5 5 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 10 10 10 14 14 26 1 1 11 2 2 4 13 13 13 28 28 29 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 31 7 8 8 5 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 15 15 4 12 12 28 29 30 29 30 30 112.9168 124.5877 116.9451 118.424 118.5696 111.0699 107.9442 109.715 109.8881 111.0268 107.067 111.424 108.7112 108.9427 110.754 110.1933 106.6772 111.1425 111.0652 109.9413 109.7283 109.7714 105.0154 110.6183 110.1478 110.4705 110.0412 110.0588 105.3823 111.391 110.6379 110.3419 108.4144 110.2922 105.5893 110.6422 111.222 110.9204 108.1352 110.3136 105.4551 122.7952 122.0842 115.1193 119.9821 109.512 130.4947 111.1164 112.9377 110.9129 107.4647 106.5958 107.5164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 7 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 24 24 25 25 10 10 26 26 27 27 1 1 1 11 11 11 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 12 3 3 9 16 17 9 16 17 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 1 15 1 15 1 15 2 4 2 4 2 4 28 29 30 28 29 30 0.5187 179.4253 1.1993 178.7621 75.0689 -45.4594 -161.803 -102.4606 137.0111 20.6675 -108.1353 129.5344 13.6481 69.5833 -52.747 -168.6333 -177.4853 60.0491 -55.7416 -58.1132 179.4211 63.6305 60.1439 -62.3217 -178.1124 173.162 51.2878 -64.7239 -65.6924 172.4334 56.4217 52.1063 -69.7679 174.2204 -173.6337 -52.9664 63.5147 -50.3982 70.2691 -173.2498 64.5236 -174.8091 -58.328 165.7248 45.5196 -71.5123 -72.3384 167.4565 50.4245 43.3696 -76.8355 166.1325 16.1473 -164.27 -105.8163 73.7664 139.0274 -41.3899 140.1256 -41.1198 -97.8404 80.9142 17.0103 -164.2351 -105.5056 133.6452 12.8761 74.9084 -45.9408 -166.7099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6611 LenP2D= 21545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.61D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00139 0.00279 0.00301 0.00339 0.00392 0.00435 0.00654 0.00723 0.00816 0.02016 0.02623 0.03681 0.03687 0.03817 0.03860 0.03941 0.04446 0.04562 0.04693 0.04778 0.04898 0.05218 0.05247 0.05313 0.05350 0.07164 0.07495 0.07899 0.08096 0.09392 0.09514 0.09672 0.09714 0.11949 0.12017 0.12759 0.12940 0.13071 0.13154 0.15517 0.15974 0.16142 0.16404 0.21738 0.21806 0.21924 0.22176 0.22422 0.22546 0.23964 0.24876 0.25013 0.25050 0.25166 0.25932 0.28351 0.29127 0.29356 0.29709 0.30718 0.31848 0.31946 0.32038 0.32120 0.32212 0.32291 0.32310 0.32414 0.32446 0.32522 0.32573 0.32673 0.32706 0.32823 0.32877 0.33519 0.33853 0.34227 0.34768 0.46234 0.48244 0.48847 0.61143 0.76290 1.01025 1.04889 RFO step: Lambda=-1.02597574D-08. 1 2 0.00068923 0.00000041 0.00000028 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.37857 2.64968 1.88248 2.43728 2.36192 2.62073 2.79714 2.78156 2.92415 2.09349 2.08966 2.91958 2.09808 2.08811 2.90910 2.08609 2.08615 2.91469 2.08882 2.08864 2.89852 2.10240 2.09684 2.86843 2.09831 2.08691 2.88198 2.09382 2.08820 2.08102 1.90764 2.12232 2.01093 2.14833 1.99401 1.97702 1.86372 1.87886 1.90460 1.93717 1.89978 1.98385 1.90690 1.84504 1.90826 1.93374 1.88277 1.93575 1.93343 1.90573 1.91167 1.91048 1.86536 1.92848 1.91392 1.93439 1.92045 1.89985 1.86574 1.98305 1.93254 1.93963 1.86725 1.89493 1.83946 1.96238 1.92552 1.95562 1.86369 1.89938 1.85171 2.12744 2.12495 2.03076 2.13107 1.93768 2.21421 1.90467 1.94942 1.92605 1.86935 1.88991 1.92255 -0.01149 3.10877 -0.02805 -3.11058 1.42486 -0.67215 -2.70982 -1.78051 2.40566 0.36800 -2.08749 2.05916 0.03717 1.11414 -1.02239 -3.04438 -3.05678 1.09968 -0.95006 -0.98320 -3.10993 1.12352 1.11041 -1.01632 -3.06606 3.08887 0.96902 -1.08678 -1.05853 3.10480 1.04901 1.01430 -1.10555 3.12184 -3.08704 -0.98526 1.05290 -0.94763 1.15415 -3.09088 1.09224 -3.08917 -1.05101 2.93168 0.85333 -1.20561 -1.23552 2.96931 0.91037 0.80367 -1.27468 2.94957 0.20499 -2.92921 -1.93323 1.21575 2.37263 -0.76157 2.78307 -0.38111 -1.38596 1.73305 0.60592 -2.55826 -1.75025 2.46939 0.32447 1.38397 -0.67958 -2.82450 0.00001 -0.00002 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00014 0.00014 0.00014 0.00013 0.00014 0.00012 0.00011 0.00012 0.00008 0.00005 0.00007 0.00011 0.00007 0.00010 0.00007 0.00004 0.00007 0.00027 0.00015 0.00012 0.00029 0.00016 0.00013 0.00029 0.00017 0.00014 0.00014 0.00010 0.00016 0.00019 0.00015 0.00021 0.00012 0.00008 0.00014 0.00075 0.00076 0.00088 0.00088 0.00084 0.00084 0.00004 0.00018 0.00009 0.00023 0.00003 0.00017 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00006 0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00004 0.00004 -0.00004 0.00000 -0.00003 0.00005 -0.00007 0.00003 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00000 0.00003 0.00003 -0.00004 -0.00005 0.00009 0.00005 -0.00002 -0.00003 -0.00005 0.00002 0.00001 0.00000 0.00005 0.00001 0.00004 0.00001 -0.00004 0.00000 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00005 -0.00002 -0.00008 -0.00004 -0.00001 -0.00002 0.00001 0.00004 -0.00008 -0.00019 -0.00016 -0.00009 -0.00020 -0.00017 -0.00006 -0.00017 -0.00013 0.00032 0.00028 0.00028 0.00033 0.00028 0.00028 0.00028 0.00023 0.00023 0.00048 0.00044 0.00057 0.00053 0.00057 0.00053 0.00100 0.00099 0.00107 0.00106 0.00102 0.00101 -0.00005 0.00000 -0.00002 -0.00001 0.00004 0.00002 -0.00002 -0.00005 -0.00002 -0.00003 -0.00002 -0.00008 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00010 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00006 0.00003 -0.00002 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-0.00010 2.37856 2.64963 1.88247 2.43725 2.36190 2.62064 2.79711 2.78159 2.92417 2.09350 2.08965 2.91948 2.09810 2.08811 2.90913 2.08609 2.08616 2.91464 2.08882 2.08865 2.89851 2.10242 2.09681 2.86845 2.09831 2.08693 2.88196 2.09383 2.08821 2.08102 1.90770 2.12236 2.01091 2.14830 1.99400 1.97700 1.86374 1.87891 1.90458 1.93714 1.89977 1.98385 1.90688 1.84496 1.90833 1.93381 1.88272 1.93576 1.93343 1.90569 1.91167 1.91048 1.86539 1.92850 1.91397 1.93443 1.92041 1.89987 1.86565 1.98306 1.93244 1.93967 1.86712 1.89507 1.83949 1.96241 1.92559 1.95563 1.86371 1.89933 1.85163 2.12744 2.12498 2.03074 2.13112 1.93765 2.21419 1.90466 1.94940 1.92610 1.86934 1.88992 1.92255 -0.01153 3.10885 -0.02806 -3.11045 1.42487 -0.67213 -2.70982 -1.78066 2.40553 0.36783 -2.08782 2.05875 0.03688 1.11396 -1.02265 -3.04453 -3.05670 1.09975 -0.94999 -0.98312 -3.10985 1.12359 1.11046 -1.01628 -3.06602 3.08887 0.96902 -1.08672 -1.05851 3.10483 1.04909 1.01435 -1.10550 3.12194 -3.08684 -0.98529 1.05286 -0.94743 1.15411 -3.09091 1.09247 -3.08916 -1.05101 2.93215 0.85370 -1.20518 -1.23500 2.96974 0.91086 0.80407 -1.27437 2.94993 0.20623 -2.92801 -1.93178 1.21716 2.37404 -0.76020 2.78412 -0.37993 -1.38480 1.73433 0.60697 -2.55708 -1.75042 2.46926 0.32433 1.38384 -0.67967 -2.82460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000006 0.003198 0.000689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.676557e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 15 15 15 13 14 31 6 14 6 7 8 9 16 17 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 15 28 29 30 1.2587 1.4022 0.9962 1.2898 1.2499 1.3868 1.4802 1.4719 1.5474 1.1078 1.1058 1.545 1.1103 1.105 1.5394 1.1039 1.1039 1.5424 1.1054 1.1053 1.5338 1.1125 1.1096 1.5179 1.1104 1.1043 1.5251 1.108 1.105 1.1012 -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 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 14 6 6 7 3 5 5 5 9 9 16 5 5 5 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 10 10 10 14 14 26 1 1 11 2 2 4 13 13 13 28 28 29 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 31 7 8 8 5 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 15 15 4 12 12 28 29 30 29 30 30 109.2997 121.6 115.218 123.09 114.2483 113.275 106.7834 107.651 109.1253 110.9916 108.8492 113.6665 109.2573 105.713 109.3353 110.7952 107.8749 110.9102 110.7775 109.1902 109.5306 109.4622 106.8771 110.4939 109.6593 110.8326 110.0334 108.8536 106.899 113.6203 110.7266 111.1324 106.9854 108.5713 105.3932 112.4363 110.3243 112.0488 106.7814 108.8264 106.0953 121.8936 121.7509 116.3541 122.1014 111.021 126.8646 109.1297 111.6935 110.3547 107.1061 108.284 110.1543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 7 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 24 24 25 25 10 10 26 26 27 27 1 1 1 11 11 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 4 12 3 3 9 16 17 9 16 17 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 1 15 1 15 1 15 2 4 2 4 2 4 28 29 30 28 29 -0.6582 178.1195 -1.607 -178.2233 81.6386 -38.5113 -155.2611 -102.0157 137.8344 21.0847 -119.6043 117.9813 2.1298 63.8357 -58.5787 -174.4302 -175.1405 63.0069 -54.4342 -56.3332 -178.1858 64.3731 63.6217 -58.2309 -175.6721 176.9791 55.5207 -62.2678 -60.6495 177.8921 60.1036 58.115 -63.3434 178.8681 -176.8741 -56.4511 60.3266 -54.2953 66.1278 -177.0945 62.5807 -176.9963 -60.2185 167.9731 48.8922 -69.0763 -70.7902 170.1288 52.1603 46.0471 -73.0338 168.9977 11.7452 -167.8314 -110.766 69.6573 135.9418 -43.6349 159.4584 -21.8359 -79.4095 99.2962 34.7169 -146.5774 -100.2818 141.4856 18.5908 79.2955 -38.9371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:15,9,10,11,12,7,8,13,14,6,5,1,2,4,3/CRV:8.3,9.3,10.2,12.1,14.1,15.1/rA:31O1OO1O1NN2CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s9;s10;s1s11;s2s4s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.550272 0.000000 5.559967 7.773470 0.000000 5.918558 2.239201 7.246891 0.000000 5.148693 6.042421 2.181124 5.354864 0.000000 5.704129 6.720303 1.202342 6.338048 1.333488 0.000000 4.283317 6.712686 2.762123 5.531444 1.493937 2.504354 0.000000 5.869253 4.831763 3.515190 4.391978 1.489637 2.407787 2.563090 0.000000 2.782078 6.753653 3.214269 5.392687 2.497773 3.209979 1.535473 3.488452 0.000000 5.251834 3.584110 4.409409 2.981721 2.500313 3.400970 3.176330 1.536415 3.492965 0.000000 2.398826 7.831543 4.395980 6.163319 3.852638 4.592196 2.528580 4.806543 1.530102 4.767546 0.000000 6.526966 2.351718 5.749683 2.462031 3.845069 4.641065 4.606753 2.522118 4.995317 1.530976 6.188611 0.000000 1.208744 8.165697 5.386759 6.427675 5.014852 5.637117 3.877010 5.881698 2.518154 5.521368 1.518301 6.876400 0.000000 6.463515 1.377222 6.859017 1.206743 4.989249 5.841202 5.485900 3.836892 5.544714 2.493398 6.554443 1.500979 6.968875 0.000000 2.377091 9.561438 6.536158 7.713672 6.335633 6.926753 5.072499 7.264029 3.870783 6.972005 2.549942 8.306667 1.503120 8.349067 0.000000 4.820862 7.787238 2.604492 6.633344 2.122587 2.725903 1.116238 3.371343 2.183985 4.224264 2.764483 5.620841 4.206589 6.573447 5.180041 0.000000 4.633234 6.484558 3.798480 5.124441 2.140013 3.371002 1.109041 2.624566 2.193096 3.136743 2.795360 4.381269 4.166762 5.182251 5.281216 1.789585 0.000000 6.383660 5.166137 4.198621 4.569170 2.126574 3.182454 2.775512 1.113247 3.949904 2.193645 5.039469 2.830175 6.244429 4.105113 7.529946 3.460540 2.429791 0.000000 6.766594 4.902565 3.673506 4.962063 2.132431 2.474443 3.483578 1.117081 4.405282 2.189369 5.798895 2.713707 6.845525 4.171782 8.247693 4.135821 3.667669 1.789121 0.000000 2.531247 5.819931 3.847883 4.415019 2.771959 3.581060 2.194584 3.339443 1.110365 2.865887 2.172816 4.290472 2.693021 4.631906 4.174002 3.115532 2.566969 3.893043 4.269075 0.000000 2.903764 7.203115 2.661019 6.070909 2.721476 2.948613 2.181352 3.909126 1.111816 3.985700 2.174457 5.506307 2.805749 6.110715 4.099379 2.546340 3.110430 4.565476 4.630348 1.763157 0.000000 4.866128 3.726490 4.158821 3.332095 2.696051 3.258880 3.449711 2.184062 3.396348 1.110797 4.776207 2.177921 5.319872 2.851303 6.817478 4.472953 3.713301 3.110591 2.596492 2.673166 3.616876 0.000000 4.550500 3.928111 4.760472 2.633070 2.805948 3.921313 2.919337 2.189294 3.027536 1.112269 4.058151 2.179251 4.759822 2.625334 6.158224 4.024489 2.659018 2.520219 3.114422 2.292622 3.759032 1.768182 0.000000 3.015423 7.717866 5.090081 5.882810 4.145365 5.112392 2.732036 4.861470 2.184002 4.793060 1.109789 6.082974 2.145088 6.379113 2.905947 3.033120 2.536744 4.868385 5.934103 2.590380 3.100885 5.028193 3.931579 0.000000 3.201315 8.787979 4.300544 7.189834 4.169818 4.731990 2.810788 5.321951 2.179159 5.547319 1.108358 7.007114 2.168162 7.511235 2.695471 2.585440 3.196085 5.504091 6.248373 3.094320 2.506747 5.567421 4.942375 1.766696 0.000000 7.192298 2.916044 6.162231 2.928708 4.123640 5.025313 4.815206 2.679369 5.461463 2.194736 6.554552 1.113176 7.394709 2.128907 8.763268 5.747444 4.388950 2.540750 2.859448 4.884529 6.089211 3.104372 2.652494 6.298536 7.311389 0.000000 7.214332 2.386320 5.849033 3.303715 4.190502 4.700380 5.217264 2.881191 5.632804 2.191480 6.952746 1.113918 7.628979 2.157458 9.097896 6.168542 5.155859 3.357185 2.629130 4.971974 5.968951 2.474139 3.101957 6.966312 7.717762 1.772244 0.000000 3.019518 10.317655 6.418917 8.571888 6.571251 6.989451 5.335572 7.664931 4.195707 7.533247 2.945521 8.945892 2.157946 9.115211 1.098787 5.244185 5.698129 7.970767 8.588333 4.698364 4.197305 7.322809 6.818927 3.505732 2.699378 9.413043 9.669260 0.000000 3.179402 9.832105 6.993270 7.866261 6.599858 7.324839 5.216361 7.460589 4.244806 7.233586 2.758123 8.515723 2.177832 8.559960 1.095485 5.265314 5.225081 7.566233 8.498746 4.591775 4.684426 7.241765 6.339165 2.713382 2.819701 8.846213 9.386253 1.769161 0.000000 2.548713 9.835379 7.389243 7.967498 7.168657 7.749033 5.981358 8.013892 4.672128 7.549903 3.486644 8.812312 2.157362 8.687728 1.101362 6.187812 6.173610 8.329135 8.990260 4.778087 4.848562 7.318724 6.712009 3.796592 3.765391 9.334932 9.601501 1.763978 1.771825 0.000000 7.789246 0.995102 8.578479 2.371265 6.859227 7.569194 7.412790 5.709424 7.315743 4.370849 8.286691 3.251148 8.475277 1.988537 9.816865 8.510137 7.151579 6.024022 5.855297 6.315727 7.784217 4.450825 4.544452 8.141038 9.295235 3.772113 3.374858 10.630858 10.085248 9.990154 0.000000 0.5889969 0.2780057 0.2025480 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13246 0.85921 0.97640 0.84110 1.21935 1.10507 1.07813 0.36121 0.35713 0.23974 1.13233 0.85942 0.95260 0.87319 1.13428 1.14239 1.18639 0.35347 0.35911 0.42455 1.13253 0.85905 0.97850 0.89700 1.04262 1.21752 1.11144 0.21364 0.40557 0.38768 1.13246 0.85922 0.97548 0.82543 1.17521 1.13317 1.10326 0.36780 0.24528 0.38486 1.15940 0.83080 0.84790 0.66242 0.96189 0.98891 1.07614 0.12300 0.12033 0.27572 1.16017 0.82986 0.94458 0.78838 1.07240 0.88014 0.84390 0.08655 0.16722 0.19986 1.17431 0.81423 0.72941 0.65523 0.85531 0.88463 0.89452 0.10516 0.16500 0.15254 1.17434 0.81421 0.73464 0.64101 0.77617 0.91826 0.93069 0.08203 0.13848 0.17630 1.17425 0.81424 0.72279 0.62152 0.88728 0.89925 0.88786 0.10258 0.13874 0.11310 1.17426 0.81427 0.72503 0.61333 0.86318 0.89328 0.91518 0.06947 0.10749 0.18521 1.17424 0.81416 0.72577 0.63740 0.90017 0.89407 0.89834 0.13714 0.15910 0.15922 1.17420 0.81420 0.72403 0.65376 0.90082 0.86642 0.93255 0.10570 0.11626 0.19455 1.17461 0.81391 0.79637 0.30816 0.87429 0.77119 0.82872 0.04199 0.10748 0.05477 1.17462 0.81392 0.81196 0.20953 0.77599 0.93354 0.74961 0.09065 0.11792 0.14662 1.17417 0.81425 0.72877 0.70629 0.89139 0.92632 0.93687 0.16076 0.22969 0.22885 0.50524 0.25391 0.51165 0.27410 0.51111 0.27746 0.50483 0.25208 0.50993 0.24464 0.50748 0.23950 0.50892 0.25203 0.50989 0.25132 0.50669 0.26098 0.50861 0.25382 0.50403 0.26034 0.50365 0.23618 0.50540 0.24919 0.50991 0.25233 0.50612 0.23732 0.47163 0.15080 0.8099 -1.9730 3.9914 4.5254 -70.2075 -110.0553 -87.5262 3.7873 -8.2947 2.4049 19.0555 -20.7923 1.7368 3.7873 -8.2947 2.4049 -13.8080 -26.7949 -26.8556 34.1509 -37.8889 -0.7345 21.3596 11.3473 -3.3072 26.8371 -3952.2070 -2089.2637 -375.8513 -107.0704 -14.3532 27.9512 -73.4768 41.0098 -135.0176 -899.6405 -776.2790 -357.2393 14.0889 -70.1218 -46.4540 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 0 200.1072999999999 AuxInfo=1/0/N:15,9,10,11,12,7,8,13,14,6,5,1,2,4,3/CRV:8.3,9.3,10.2,12.1,14.1,15.1/rA:31O1OO1O1NN2CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s9;s10;s1s11;s2s4s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.325867 0.000000 5.615406 8.226525 0.000000 6.299890 2.321819 7.359689 0.000000 5.272980 6.223720 2.248541 5.326204 0.000000 5.873158 7.068354 1.289752 6.412528 1.386829 0.000000 4.371309 6.906980 2.693665 5.557101 1.480182 2.503092 0.000000 6.089091 4.940213 3.571668 4.395531 1.471936 2.414406 2.595480 0.000000 2.847431 7.120404 3.231380 5.463162 2.528924 3.297016 1.547393 3.557194 0.000000 5.590135 3.748295 4.595092 2.923145 2.525717 3.539633 3.225516 1.544974 3.615720 0.000000 2.444784 8.238629 4.308605 6.343073 3.873630 4.630853 2.542565 4.897955 1.539432 4.923931 0.000000 6.939990 2.407691 5.933388 2.478420 3.867169 4.759367 4.661301 2.536627 5.136013 1.542386 6.375868 0.000000 1.258686 8.792041 5.373803 6.743571 5.098180 5.753954 3.930005 6.049953 2.571894 5.790540 1.533828 7.200381 0.000000 7.019540 1.402151 7.119766 1.249872 5.060852 6.031543 5.600540 3.888959 5.764621 2.543631 6.844591 1.517906 7.424129 0.000000 2.435251 10.181528 6.510922 8.053971 6.426236 7.043154 5.137472 7.433457 3.952327 7.239777 2.599102 8.627927 1.525080 8.808386 0.000000 4.848114 7.946324 2.396608 6.653629 2.089311 2.635153 1.107830 3.371042 2.178303 4.251422 2.746860 5.645138 4.205331 6.664362 5.197773 0.000000 4.759411 6.570671 3.715606 5.153202 2.099128 3.350980 1.105799 2.658168 2.200718 3.143426 2.833622 4.401659 4.244177 5.251869 5.360415 1.800457 0.000000 6.691901 5.115574 4.193982 4.629386 2.115947 3.131567 2.878147 1.110254 4.090317 2.180706 5.220340 2.777814 6.496780 4.111212 7.779870 3.524759 2.563618 0.000000 6.881925 5.061904 3.655080 4.971869 2.066039 2.370158 3.456563 1.104978 4.386658 2.195474 5.806286 2.777529 6.920020 4.244615 8.328519 4.072547 3.680596 1.790741 0.000000 2.661259 6.260328 3.968081 4.492694 2.830218 3.747911 2.196582 3.447678 1.103913 3.035683 2.173644 4.487176 2.777866 4.901255 4.267302 3.101507 2.542031 4.055876 4.308223 0.000000 2.910451 7.604245 2.716514 6.095246 2.740899 3.034316 2.176265 3.930135 1.103943 4.083566 2.172786 5.619717 2.840895 6.311710 4.190829 2.531039 3.101451 4.644491 4.541401 1.773391 0.000000 5.174194 4.003009 4.449615 3.161543 2.756938 3.483161 3.503329 2.181242 3.515360 1.105355 4.921830 2.183768 5.577254 2.887889 7.085786 4.517010 3.711289 3.095042 2.553022 2.835030 3.733049 0.000000 4.979571 4.048704 4.928863 2.599168 2.825567 4.059568 2.985265 2.196161 3.201089 1.105260 4.277830 2.168486 5.105298 2.677722 6.492344 4.072770 2.660957 2.530183 3.114232 2.507778 3.911102 1.775859 0.000000 3.074131 8.060590 5.014301 6.087676 4.185214 5.167901 2.772561 4.991525 2.195418 4.952041 1.112540 6.278479 2.141815 6.659816 2.901582 3.053789 2.609165 5.104129 6.005761 2.566929 3.102224 5.157660 4.136374 0.000000 3.221464 9.143440 4.131387 7.341969 4.163719 4.710479 2.808581 5.369760 2.198346 5.667477 1.109600 7.145266 2.160537 7.757158 2.732853 2.551923 3.215541 5.630932 6.206822 3.103817 2.531404 5.697493 5.121009 1.767575 0.000000 7.571980 2.795389 6.268995 3.028692 4.116393 5.083470 4.842898 2.700529 5.569831 2.191254 6.705625 1.110376 7.676126 2.123728 9.033439 5.740669 4.391197 2.480411 2.982674 5.043190 6.166952 3.100671 2.600933 6.468774 7.404273 0.000000 7.606033 2.491559 6.072759 3.274632 4.226711 4.834644 5.271265 2.885022 5.769364 2.208477 7.125902 1.104343 7.938000 2.146041 9.408606 6.189898 5.174280 3.267407 2.684795 5.171514 6.082727 2.505408 3.098188 7.146947 7.843348 1.769865 0.000000 3.024335 10.934083 6.373515 8.888941 6.665930 7.090325 5.413073 7.822248 4.292267 7.794482 3.008404 9.250373 2.158947 9.558135 1.108002 5.277418 5.791798 8.204949 8.643154 4.804644 4.307128 7.594178 7.149465 3.528977 2.763058 9.663938 9.962874 0.000000 3.264702 10.341878 6.853034 8.188988 6.604630 7.340450 5.204446 7.559015 4.261480 7.428246 2.753756 8.765622 2.189254 8.955121 1.105028 5.203443 5.234276 7.749585 8.520192 4.621005 4.710451 7.435684 6.598343 2.660662 2.785383 9.043948 9.620470 1.780178 0.000000 2.593087 10.503835 7.405234 8.312133 7.259751 7.891262 6.034358 8.183368 4.738282 7.819902 3.514904 9.147783 2.169539 9.167352 1.101226 6.198262 6.230880 8.574832 9.076438 4.857239 4.937114 7.590497 7.042606 3.758484 3.796965 9.617153 9.932732 1.790519 1.808961 0.000000 8.558131 0.996167 9.009711 2.398562 7.002636 7.896008 7.565046 5.784341 7.642648 4.484408 8.662498 3.276278 9.085816 1.970196 10.427279 8.633352 7.190548 5.956832 5.984366 6.707783 8.155723 4.669484 4.616058 8.440676 9.625248 3.651916 3.455732 11.240697 10.586656 10.656800 0.000000 0.6102493 0.2505757 0.1875860 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6540 LenP2D= 21233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.43D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -761.531400041342 -761.374853511809 0.156546529532 -761.756586761320 -0.381733249511 -761.618781265608 0.137805495712 -761.894097459586 -0.275316193977 -761.927434206894 -0.033336747309 -761.931113085177 -0.003678878282 -761.931776198536 -0.000663113359 -761.931906894642 -0.000130696106 -761.931911985705 -0.000005091063 -761.931954622149 -0.000042636443 -761.931954621821 0.000000000328 -761.931954791444 -0.000000169623 -761.931954811204 -0.000000019760 -761.931954839553 -0.000000028349 -761.931954841631 -0.000000002078 -761.931954841783 -0.000000000153 -761.931954841792 -0.000000000009 -761.931954841793 -0.000000000001 -761.931954842 19 7.593029066356e+02 -3.756359393756e+03 1.248182906807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18632388e-01 -7.76226528e-01 1.57032428e+00 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 8 8 8 8 7 7 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 0.038199842 -0.017867937 -0.063035392 0.026276892 0.007015463 -0.015504667 -0.113250903 0.032692786 -0.017220770 -0.046517345 -0.050398460 0.017243706 0.014437841 -0.039014545 0.033772112 0.112163665 0.001494540 -0.004124189 -0.005771151 0.008405321 -0.000469752 -0.002656905 0.010656759 -0.002489137 0.002699215 -0.000107114 -0.006917538 -0.008095212 -0.003803970 0.000898499 0.004036797 0.008240312 0.002795037 0.002264425 0.010902335 0.002371076 -0.034730366 0.013571863 0.056155241 0.036114771 0.035898943 -0.010710470 -0.013477580 -0.012475158 -0.003914885 0.003032578 -0.001855179 -0.003316749 0.002718187 0.002624378 -0.003099613 -0.000967199 -0.001248421 -0.003240889 -0.009015140 -0.002843237 -0.000387880 -0.002463825 0.001468917 0.003554171 0.000277362 -0.001188129 0.004558134 0.001849717 0.002069089 0.002721041 0.004154095 0.002185160 0.000584268 -0.000159257 -0.001781524 0.000307121 -0.001548891 -0.001745028 -0.000284527 -0.002938513 -0.001927975 -0.001026903 -0.003167052 -0.006654640 0.002151111 -0.002306290 0.005815399 0.000753716 0.000897584 0.001151454 0.007376520 0.001580498 -0.000649728 -0.002114409 -0.003637839 -0.000631674 0.002616018 0.113250903 0.023192530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.956220611622 -761.956242117618 -0.000021505996 -761.956242124011 -0.000000006393 -761.956242200707 -0.000000076695 -761.956242332208 -0.000000131502 -761.956242356403 -0.000000024195 -761.956242357372 -0.000000000970 -761.956242357466 -0.000000000093 -761.956242357470 -0.000000000005 -761.956242357 9 7.584931414094e+02 -3.719067873190e+03 1.230100937671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 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 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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 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13256 0.85914 0.97882 0.86748 1.22211 1.08139 1.05916 0.39272 0.37098 0.24070 1.13238 0.85936 0.95577 0.88903 1.07777 1.12686 1.23683 0.30896 0.34387 0.48325 1.13271 0.85895 0.98624 0.93028 0.96043 1.26541 1.07628 0.21808 0.44725 0.40767 1.13255 0.85915 0.97866 0.85190 1.19625 1.13420 1.04262 0.37471 0.27853 0.38056 1.15942 0.83080 0.84686 0.68749 0.96493 0.95668 1.08624 0.10685 0.09437 0.32258 1.16050 0.82960 0.96164 0.84435 1.00107 0.86993 0.81348 0.08005 0.16873 0.22945 1.17430 0.81423 0.73128 0.64942 0.85637 0.88901 0.89418 0.09905 0.15374 0.15157 1.17431 0.81423 0.73463 0.63436 0.76899 0.93213 0.93870 0.06108 0.13525 0.18474 1.17426 0.81425 0.72538 0.61837 0.87800 0.90403 0.88745 0.09231 0.14300 0.10926 1.17427 0.81428 0.72484 0.61687 0.85706 0.89145 0.92079 0.07112 0.09749 0.18518 1.17427 0.81418 0.72575 0.64363 0.89207 0.89374 0.89352 0.12568 0.16488 0.15966 1.17422 0.81420 0.72520 0.64896 0.89800 0.86530 0.92845 0.10373 0.12165 0.19773 1.17472 0.81392 0.79659 0.34761 0.85737 0.73822 0.82727 0.05497 0.12766 0.03731 1.17471 0.81396 0.81138 0.24024 0.78033 0.91135 0.72055 0.06120 0.12316 0.17833 1.17421 0.81428 0.72782 0.71395 0.87978 0.92395 0.93156 0.15621 0.22687 0.21927 0.50602 0.24811 0.51327 0.27620 0.51202 0.27728 0.50911 0.24555 0.51194 0.24903 0.50935 0.23969 0.51066 0.25345 0.51121 0.25308 0.50584 0.26292 0.50761 0.25451 0.50464 0.25292 0.50700 0.23077 0.50148 0.25468 0.50676 0.26227 0.50507 0.23668 0.47214 0.14731 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 O O O O N N 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 -0.205053 -0.414087 -0.283304 -0.229128 -0.056225 0.041213 -0.413148 -0.378414 -0.346313 -0.353358 -0.487374 -0.477452 0.224353 0.184795 -0.767897 0.245866 0.210522 0.210694 0.245340 0.239032 0.250961 0.235884 0.235715 0.231238 0.237871 0.242438 0.262225 0.243833 0.230967 0.258250 0.380556 0.00000 6.30676862e-01 -8.85243810e-01 1.68184821e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6030 -2.2501 4.2748 5.0899 -69.7371 -110.1857 -89.0255 3.8442 -9.2487 -2.1105 19.9124 -20.5363 0.6239 3.8442 -9.2487 -2.1105 -8.0624 -37.2234 -24.3974 43.7577 -47.2567 5.4392 23.9746 15.5438 -2.1193 23.7396 -4382.1870 -2055.1635 -362.1912 -165.8208 -70.5352 37.9415 -136.1033 35.5293 -159.9467 -950.3034 -881.4149 -355.5812 -25.1794 -40.8177 -37.2312 0 -761.9562424 7.749E-9 1.301E-5 14.8043748,-15.2682301,0.4638553,2.8580756,-6.8762158,-1.569139 C01 [X(C9H16N2O4)] 0.6306769 -0.8852438 1.6818482 @ 0.000011939 -0.000003914 -0.000012044 -0.000024222 0.000005294 0.000004118 0.000047443 -0.000021033 0.000015200 -0.000016031 0.000000769 -0.000008520 -0.000025560 -0.000001379 0.000004642 -0.000041295 0.000021468 -0.000000597 0.000008511 0.000005177 -0.000000305 0.000018887 -0.000029731 -0.000013647 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AuxInfo=1/0/N:15,9,10,11,12,7,8,13,14,6,5,1,2,4,3/CRV:8.3,9.3,10.2,12.1,14.1,15.1/rA:31O1OO1O1NN2CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s9;s10;s1s11;s2s4s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000187052 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:15,9,10,11,12,7,8,13,14,6,5,1,2,4,3/CRV:8.3,9.3,10.2,12.1,14.1,15.1/rA:31O1OO1O1NN2CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s9;s10;s1s11;s2s4s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21599.inp" -scrdir="/scratch/" chk=000187052-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 000187052 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 16 16 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000302 0.000091 0.144262 0.030763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.291529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.5175188557 182 424 182 58 58 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 31 31 31 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 0 200.1072999999999 AuxInfo=1/0/N:15,9,10,11,12,7,8,13,14,6,5,1,2,4,3/CRV:8.3,9.3,10.2,12.1,14.1,15.1/rA:31O1OO1O1NN2CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s9;s10;s1s11;s2s4s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.325867 0.000000 5.615406 8.226526 0.000000 6.299890 2.321819 7.359690 0.000000 5.272980 6.223720 2.248541 5.326204 0.000000 5.873158 7.068354 1.289753 6.412528 1.386829 0.000000 4.371309 6.906981 2.693664 5.557102 1.480182 2.503092 0.000000 6.089091 4.940213 3.571669 4.395530 1.471936 2.414407 2.595481 0.000000 2.847431 7.120404 3.231380 5.463162 2.528924 3.297016 1.547392 3.557194 0.000000 5.590134 3.748296 4.595092 2.923145 2.525717 3.539633 3.225516 1.544973 3.615719 0.000000 2.444784 8.238629 4.308605 6.343074 3.873631 4.630854 2.542566 4.897956 1.539433 4.923931 0.000000 6.939989 2.407692 5.933388 2.478420 3.867168 4.759367 4.661301 2.536626 5.136012 1.542386 6.375868 0.000000 1.258686 8.792042 5.373802 6.743572 5.098181 5.753954 3.930006 6.049953 2.571894 5.790540 1.533828 7.200381 0.000000 7.019539 1.402151 7.119765 1.249872 5.060852 6.031543 5.600540 3.888958 5.764620 2.543631 6.844591 1.517906 7.424129 0.000000 2.435251 10.181529 6.510921 8.053971 6.426237 7.043155 5.137472 7.433458 3.952328 7.239778 2.599102 8.627927 1.525080 8.808387 0.000000 4.848114 7.946325 2.396608 6.653629 2.089312 2.635154 1.107830 3.371042 2.178303 4.251422 2.746860 5.645138 4.205331 6.664362 5.197774 0.000000 4.759410 6.570670 3.715606 5.153201 2.099128 3.350980 1.105800 2.658168 2.200718 3.143425 2.833623 4.401658 4.244177 5.251868 5.360415 1.800458 0.000000 6.691900 5.115575 4.193981 4.629386 2.115946 3.131567 2.878146 1.110253 4.090316 2.180705 5.220340 2.777814 6.496780 4.111212 7.779870 3.524759 2.563618 0.000000 6.881925 5.061904 3.655080 4.971869 2.066039 2.370158 3.456563 1.104978 4.386657 2.195474 5.806287 2.777528 6.920021 4.244614 8.328520 4.072548 3.680596 1.790740 0.000000 2.661258 6.260328 3.968081 4.492695 2.830218 3.747911 2.196582 3.447679 1.103912 3.035683 2.173644 4.487176 2.777866 4.901255 4.267302 3.101507 2.542030 4.055875 4.308223 0.000000 2.910451 7.604245 2.716513 6.095246 2.740899 3.034316 2.176264 3.930135 1.103943 4.083565 2.172787 5.619716 2.840895 6.311710 4.190829 2.531039 3.101451 4.644490 4.541401 1.773390 0.000000 5.174194 4.003010 4.449615 3.161543 2.756938 3.483161 3.503330 2.181242 3.515360 1.105356 4.921831 2.183768 5.577254 2.887889 7.085787 4.517011 3.711289 3.095042 2.553022 2.835030 3.733049 0.000000 4.979570 4.048705 4.928862 2.599168 2.825567 4.059568 2.985265 2.196160 3.201088 1.105261 4.277829 2.168486 5.105298 2.677722 6.492344 4.072770 2.660956 2.530183 3.114232 2.507778 3.911102 1.775860 0.000000 3.074131 8.060590 5.014300 6.087676 4.185215 5.167901 2.772561 4.991525 2.195418 4.952040 1.112539 6.278479 2.141816 6.659816 2.901583 3.053789 2.609165 5.104128 6.005761 2.566929 3.102224 5.157661 4.136373 0.000000 3.221465 9.143440 4.131387 7.341969 4.163720 4.710479 2.808580 5.369760 2.198347 5.667476 1.109601 7.145265 2.160538 7.757157 2.732854 2.551923 3.215541 5.630931 6.206821 3.103817 2.531404 5.697493 5.121008 1.767574 0.000000 7.571980 2.795390 6.268996 3.028692 4.116393 5.083471 4.842899 2.700529 5.569831 2.191255 6.705626 1.110376 7.676127 2.123728 9.033440 5.740670 4.391197 2.480411 2.982674 5.043191 6.166952 3.100671 2.600934 6.468774 7.404273 0.000000 7.606033 2.491561 6.072759 3.274633 4.226710 4.834643 5.271265 2.885021 5.769363 2.208477 7.125902 1.104343 7.938000 2.146041 9.408606 6.189898 5.174279 3.267407 2.684795 5.171514 6.082727 2.505408 3.098188 7.146947 7.843348 1.769865 0.000000 3.024336 10.934084 6.373514 8.888942 6.665931 7.090326 5.413073 7.822248 4.292268 7.794482 3.008404 9.250373 2.158947 9.558136 1.108002 5.277418 5.791798 8.204949 8.643154 4.804644 4.307129 7.594179 7.149465 3.528978 2.763059 9.663939 9.962874 0.000000 3.264701 10.341878 6.853033 8.188988 6.604630 7.340451 5.204446 7.559015 4.261481 7.428245 2.753755 8.765622 2.189254 8.955120 1.105028 5.203443 5.234276 7.749585 8.520192 4.621005 4.710451 7.435684 6.598343 2.660662 2.785383 9.043948 9.620470 1.780178 0.000000 2.593087 10.503835 7.405233 8.312133 7.259752 7.891262 6.034358 8.183368 4.738282 7.819902 3.514904 9.147783 2.169539 9.167352 1.101225 6.198262 6.230880 8.574831 9.076438 4.857238 4.937114 7.590497 7.042605 3.758485 3.796966 9.617154 9.932731 1.790520 1.808961 0.000000 8.558131 0.996166 9.009711 2.398561 7.002636 7.896008 7.565046 5.784340 7.642647 4.484409 8.662498 3.276278 9.085816 1.970196 10.427279 8.633352 7.190547 5.956832 5.984366 6.707783 8.155723 4.669484 4.616059 8.440675 9.625247 3.651916 3.455732 11.240697 10.586656 10.656800 0.000000 C9H16N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:15,9,10,11,12,7,8,13,14,6,5,1,2,4,3/CRV:8.3,9.3,10.2,12.1,14.1,15.1/rA:31O1OO1O1NN2CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s9;s10;s1s11;s2s4s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6102493 0.2505757 0.1875860 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= 7503 NPrTT= 38038 LenC2= 6540 LenP2D= 21233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.43D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -761.529118283387 -761.166466817844 0.362651465543 -761.699931582757 -0.533464764913 -761.433722213314 0.266209369443 -761.924727701903 -0.491005488588 -761.940823936062 -0.016096234159 -761.955222040854 -0.014398104792 -761.955842567509 -0.000620526655 -761.956068365468 -0.000225797959 -761.956078621985 -0.000010256517 -761.956169655977 -0.000091033992 -761.956169442456 0.000000213521 -761.956169733272 -0.000000290816 -761.956169789227 -0.000000055956 -761.956169836265 -0.000000047038 -761.956169841846 -0.000000005581 -761.956169842183 -0.000000000337 -761.956169842173 0.000000000010 -761.956169842196 -0.000000000023 -761.956169842 19 7.584934992179e+02 -3.719068269255e+03 1.230101081339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742853. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.49D-15 1.04D-09 XBig12= 1.85D+02 6.70D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.49D-15 1.04D-09 XBig12= 2.57D+02 4.41D+00. 93 vectors produced by pass 2 Test12= 7.49D-15 1.04D-09 XBig12= 6.69D-01 8.67D-02. 93 vectors produced by pass 3 Test12= 7.49D-15 1.04D-09 XBig12= 2.72D-04 1.96D-03. 52 vectors produced by pass 4 Test12= 7.49D-15 1.04D-09 XBig12= 2.36D-08 2.00D-05. 5 vectors produced by pass 5 Test12= 7.49D-15 1.04D-09 XBig12= 3.55D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.04D-09 XBig12= 7.44D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.472 -3.609 128.685 -2.132 -3.616 97.346 242.758 -21.512 223.468 2.982 -19.361 188.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1452.900S 2017-10-12T21:45:48.000+02:00 -18.82256 -18.77989 -18.77027 -18.76034 -14.10468 -14.06765 -10.05174 -9.99739 -9.95540 -9.94873 -9.93580 -9.92085 -9.91837 -9.90634 -9.90556 -1.03359 -1.02885 -0.95631 -0.94900 -0.87949 -0.75180 -0.73939 -0.69664 -0.68375 -0.65972 -0.60793 -0.57645 -0.54448 -0.52084 -0.48200 -0.46808 -0.46068 -0.45522 -0.43678 -0.42988 -0.42737 -0.41943 -0.41339 -0.39666 -0.39138 -0.38710 -0.36513 -0.36181 -0.35852 -0.35190 -0.34829 -0.33871 -0.33317 -0.32402 -0.31685 -0.31139 -0.31068 -0.30197 -0.28846 -0.24640 -0.22683 -0.20520 -0.18231 -0.08743 -0.06746 -0.06336 0.02742 0.06379 0.06607 0.07295 0.07657 0.08733 0.10029 0.10632 0.10735 0.11974 0.12660 0.13470 0.13521 0.14230 0.15012 0.15126 0.15704 0.16206 0.17341 0.17820 0.18554 0.19358 0.19978 0.20639 0.21404 0.22575 0.22938 0.23464 0.24140 0.25169 0.25402 0.25709 0.26889 0.28037 0.29035 0.30155 0.30364 0.30750 0.33690 0.35085 0.36303 0.36551 0.37365 0.38785 0.40768 0.40880 0.41670 0.42565 0.43198 0.44176 0.45175 0.45589 0.47343 0.48390 0.48725 0.51553 0.52897 0.54452 0.56548 0.57375 0.59814 0.63860 0.65045 0.67279 0.68921 0.69620 0.72942 0.74713 0.76554 0.77227 0.78325 0.79458 0.81424 0.82523 0.84663 0.86516 0.86924 0.88621 0.89676 0.92036 0.92691 0.94664 0.97431 0.98406 1.00818 1.02063 1.04985 1.05837 1.06817 1.08570 1.10655 1.10716 1.12878 1.16776 1.17654 1.21034 1.25375 1.28274 1.29747 1.35927 1.44549 1.46564 1.54897 1.62184 1.65155 1.67646 22.36084 22.40964 22.49664 22.52514 22.59023 22.60824 22.61951 22.63995 22.66812 31.31938 31.45813 41.43775 41.49199 41.51332 41.51738 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 O O O O N N 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 -0.205053 -0.414080 -0.283319 -0.229146 -0.056212 0.041186 -0.412953 -0.378385 -0.346231 -0.353192 -0.487363 -0.477499 0.224325 0.184844 -0.767796 0.245808 0.210450 0.210657 0.245326 0.238973 0.250909 0.235843 0.235617 0.231226 0.237859 0.242424 0.262215 0.243823 0.230962 0.258228 0.380553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C C C C C C C -0.205053 -0.033527 -0.283319 -0.229146 -0.056212 0.041186 0.043305 0.077598 0.143651 0.118268 -0.018278 0.027140 0.224325 0.184844 -0.034783 0.00000 6.11896389e-01 -5.06316090e-01 1.83832029e+00 1.49471995e+02 -3.60901076e+00 1.28684700e+02 -2.13173767e+00 -3.61559753e+00 9.73464990e+01 -9.3277 -7.2733 -5.5975 -0.0007 -0.0006 0.0002 17.8163 21.5884 23.2800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6945 21.5068 23.2506 37.8148 57.4402 74.7192 82.9470 93.8533 95.9124 102.0182 116.7815 162.0977 240.0597 250.0145 258.6285 324.6665 341.3450 382.9139 386.1673 458.3864 464.8624 501.8518 515.4649 583.6312 595.9995 651.6040 672.8877 724.1197 750.9124 793.4256 802.7191 848.9141 864.1524 879.7279 941.3201 950.1438 988.0527 1034.5013 1045.1473 1058.4508 1068.4578 1073.6483 1081.0506 1123.9962 1148.6791 1169.7214 1215.0025 1233.5703 1243.2989 1260.9056 1273.4327 1286.8120 1294.2728 1305.1627 1328.7967 1343.9465 1345.3039 1363.6662 1366.8140 1369.7126 1378.7433 1430.5958 1438.3978 1443.2905 1443.6324 1456.1834 1459.0543 1473.3915 1481.1736 1638.7893 1668.0007 2951.1989 2961.4979 2978.1102 2980.1946 2985.1908 3005.2200 3009.9263 3025.4946 3048.4816 3049.5201 3058.9641 3066.2446 3083.0374 3091.3491 3120.2622 3510.5337 7.6928 4.6621 7.8650 4.6529 5.0259 2.4566 1.3911 2.5659 2.6649 1.8030 2.5371 4.6074 5.0118 4.4938 4.8322 4.1049 3.9384 3.0719 4.0629 2.5678 2.5519 3.9058 2.4821 4.0525 3.3038 1.4606 2.6387 1.3193 1.1768 3.5215 1.7141 1.5192 3.8591 4.3890 1.6687 1.7724 2.5864 3.0199 3.3943 2.8706 2.4014 2.6919 2.1275 1.8165 1.4053 2.1030 1.6610 1.8365 1.5503 1.3991 1.3556 1.2011 1.4023 1.3590 3.3345 1.3399 1.5403 1.4826 1.7453 1.2508 1.6612 1.0992 1.0961 1.0842 1.0671 1.0581 1.0778 1.0857 1.0917 7.8422 8.3995 1.0623 1.0659 1.0661 1.0383 1.0583 1.0949 1.0603 1.0598 1.0958 1.1008 1.0950 1.0951 1.1027 1.1046 1.1004 1.0639 0.0014 0.0013 0.0025 0.0039 0.0098 0.0081 0.0056 0.0133 0.0144 0.0111 0.0204 0.0713 0.1702 0.1655 0.1904 0.2549 0.2704 0.2654 0.3570 0.3179 0.3249 0.5796 0.3886 0.8133 0.6914 0.3654 0.7039 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