Gaussian 09 GINC-KIMIK2079 CBGUSER 000266205 EM64L-G09RevD.01 4-Mar-2018 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 230.16129999999987 0 1 AuxInfo=1/0/N:16,13,14,11,12,18,10,7,9,15,8,17,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1/rA:31O1NN2N2NNC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s2s3;s8;;s7;s7;s10s11;s10s12;s4s5s9;s10;s3s4s6;s1s9;s2;s11;s12;s13;s14;s16;s16;s16;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6537.inp" -scrdir="/scratch/" chk=000266205.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 000266205 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 14 16 16 16 18 18 7 8 19 8 17 15 17 15 28 29 17 30 31 11 12 9 15 18 13 14 16 13 20 14 21 22 23 24 25 26 27 1.2262 1.4407 1.3899 1.0238 1.367 1.3918 1.3838 1.377 1.3647 1.0089 1.0285 1.3782 1.0084 1.0086 1.4088 1.4036 1.4388 1.441 1.4443 1.4047 1.4037 1.4938 1.3938 1.0879 1.3952 1.0924 1.0891 1.0893 1.0983 1.0982 1.1003 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 15 15 15 28 17 17 30 2 2 11 2 2 3 8 8 15 13 13 14 7 7 13 7 7 14 10 10 11 10 10 12 4 4 5 10 10 10 24 24 25 3 3 4 1 1 9 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 8 19 19 17 17 28 29 29 30 31 31 11 12 12 3 9 9 15 18 18 14 16 16 13 20 20 14 21 21 11 22 22 12 23 23 5 9 9 24 25 26 25 26 26 4 6 6 9 27 27 126.6351 115.4838 117.5405 116.9626 116.3996 120.7236 120.373 118.8976 119.7581 119.6755 118.3047 117.0982 122.4261 120.4082 118.1157 119.5136 122.3705 116.089 123.4036 120.5066 119.2548 120.3135 120.4275 119.5094 120.8453 119.6432 119.3571 120.5505 120.0896 120.6165 119.9249 119.4582 120.853 119.9024 119.2445 115.6994 122.4044 121.8954 112.2946 112.3511 110.7145 106.8353 107.149 107.193 125.7525 116.5742 117.6605 123.9915 119.0305 116.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 19 19 7 7 19 19 17 17 8 8 17 17 15 15 28 28 29 29 30 30 31 31 2 2 12 12 2 2 11 11 2 2 3 3 8 8 18 18 8 8 15 15 14 14 16 16 13 13 16 16 13 13 13 14 14 14 7 7 20 20 7 7 21 21 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 8 8 17 17 15 15 17 17 15 15 15 15 17 17 17 17 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 14 14 14 14 11 12 11 12 3 9 3 9 2 9 4 6 5 9 3 6 4 9 4 9 3 4 3 4 13 20 13 20 14 21 14 21 15 18 15 18 4 5 4 5 1 27 1 27 11 22 11 22 12 23 12 23 24 25 26 24 25 26 10 22 10 22 10 23 10 23 144.8314 -38.1493 -28.2575 148.7618 0.998 -178.8783 173.9614 -5.9149 -179.7999 0.0727 1.2825 -177.379 -179.3994 0.8996 -1.7526 176.8959 0.662 -179.6354 179.7799 -0.5175 -9.6952 171.5312 -172.3307 8.8956 177.018 -3.5133 -0.0648 179.4039 -177.1501 3.4666 -0.2269 -179.6102 179.092 -1.2399 -0.7789 178.8892 0.2694 -179.4132 -179.409 0.9084 179.8491 -0.1205 -0.4969 179.5335 -0.2365 179.997 -179.492 0.7416 -0.0612 -179.9205 179.1934 -0.6659 -150.6179 -30.1512 89.6624 30.1355 150.6022 -89.5843 0.2981 -179.9344 -179.1771 0.5904 0.2902 -179.8496 179.6763 -0.4634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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= 9045 NPrTT= 46777 LenC2= 7912 LenP2D= 25932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.87D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00340 0.00892 0.01459 0.01546 0.01562 0.01624 0.01712 0.01768 0.01826 0.01892 0.01941 0.01977 0.01979 0.02003 0.02061 0.02076 0.02092 0.02111 0.02118 0.02150 0.02152 0.03073 0.04332 0.05108 0.07160 0.07244 0.08084 0.13315 0.14873 0.15962 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16027 0.16066 0.16110 0.16720 0.21984 0.22652 0.22991 0.23358 0.23935 0.24730 0.24930 0.24996 0.25057 0.25300 0.25677 0.27518 0.32762 0.33024 0.33712 0.33874 0.33970 0.34404 0.34684 0.34903 0.35025 0.35418 0.36703 0.38629 0.40406 0.41142 0.41411 0.42033 0.43825 0.44724 0.45080 0.45493 0.45591 0.46122 0.46207 0.46242 0.46384 0.46896 0.48359 0.49582 0.50079 0.51584 0.53702 0.64832 0.66774 0.77642 RFO step: Lambda=-1.17432030D-07. 1 2 0.00107539 0.00000068 0.00000051 0.00000017 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 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 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 2.43120 2.69161 2.61677 1.93069 2.57061 2.60124 2.58779 2.57874 2.57339 1.92519 1.95438 2.59274 1.92038 1.92114 2.68865 2.68260 2.75448 2.75136 2.72584 2.68124 2.67881 2.87009 2.65969 2.07611 2.66594 2.05908 2.07231 2.07353 2.08694 2.08715 2.09331 2.11218 2.30014 1.97810 2.00495 2.03699 2.02094 2.06313 2.04794 2.17211 2.08402 2.07555 2.12361 2.02983 2.17940 2.07394 2.07297 2.08172 2.12850 2.01139 2.17005 2.10174 2.04900 2.11523 2.11879 2.10645 2.09160 2.08512 2.08629 2.07178 2.12511 2.11557 2.08701 2.08060 2.13510 2.07848 2.06961 2.04565 2.14215 2.09539 1.94583 1.94723 1.94056 1.88399 1.87120 1.87135 2.22639 2.02257 2.03423 2.19425 2.03729 2.05164 -3.13530 0.01161 0.00590 -3.13038 0.00813 -3.13392 -3.13306 0.00807 3.13789 -0.00322 0.00274 -3.13913 3.13929 -0.00157 -0.00033 3.14154 0.00040 3.14128 -3.14069 0.00019 0.00107 -3.14077 -3.13969 0.00166 -3.13778 -0.00086 -0.00116 3.13575 3.13698 -0.00097 0.00082 -3.13712 -3.13957 0.00382 0.00154 -3.13825 0.00100 -3.13985 3.14086 0.00002 -3.14128 0.00200 0.00220 -3.13770 0.00641 -3.13444 -3.11605 0.02629 -0.00683 3.13397 3.11559 -0.02680 -2.63260 -0.52469 1.56351 0.52890 2.63681 -1.55818 -0.00257 3.13828 -3.13950 0.00134 0.00330 -3.13750 3.14113 0.00033 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00003 -0.00004 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00008 -0.00001 0.00004 0.00013 0.00026 0.00001 0.00013 0.00020 0.00003 -0.00024 -0.00040 -0.00001 -0.00035 0.00014 -0.00019 -0.00005 -0.00068 -0.00022 -0.00086 -0.00004 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00010 0.00009 0.00009 0.00010 0.00010 0.00010 0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00003 -0.00015 -0.00010 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00010 0.00001 -0.00002 -0.00006 -0.00002 0.00010 -0.00007 -0.00002 0.00001 0.00005 -0.00005 -0.00007 0.00002 -0.00008 0.00003 -0.00005 -0.00007 -0.00001 -0.00001 0.00006 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00009 0.00007 0.00019 -0.00015 -0.00004 0.00024 0.00000 -0.00024 -0.00005 0.00003 0.00002 0.00000 -0.00009 0.00009 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00006 0.00007 0.00001 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00019 -0.00007 -0.00012 0.00002 0.00009 0.00014 -0.00011 -0.00007 -0.00009 -0.00002 -0.00002 0.00004 -0.00011 0.00013 -0.00001 -0.00160 -0.00131 -0.00060 -0.00030 0.00035 0.00108 -0.00067 0.00006 0.00050 -0.00025 -0.00038 -0.00039 -0.00001 0.00014 0.00044 0.00045 -0.00018 -0.00033 0.00001 -0.00013 0.00096 0.00096 -0.00114 -0.00115 0.00019 -0.00002 -0.00009 -0.00030 -0.00007 -0.00004 0.00023 0.00026 -0.00002 0.00009 0.00073 0.00085 -0.00068 -0.00052 -0.00079 -0.00064 0.00034 0.00011 0.00047 0.00024 0.00034 0.00021 0.00026 0.00013 -0.00019 0.00001 -0.00011 0.00009 -0.00067 -0.00072 -0.00069 -0.00075 -0.00081 -0.00077 -0.00021 -0.00007 0.00000 0.00013 -0.00009 -0.00029 -0.00012 -0.00032 0.00006 0.00002 0.00001 -0.00002 0.00000 0.00010 -0.00001 -0.00002 -0.00007 -0.00002 0.00014 -0.00009 -0.00002 0.00000 0.00005 -0.00006 -0.00005 0.00006 -0.00007 0.00003 -0.00006 -0.00009 -0.00002 -0.00002 0.00006 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00003 -0.00008 0.00000 -0.00002 0.00002 -0.00010 0.00009 0.00024 -0.00022 -0.00002 0.00026 0.00000 -0.00027 -0.00007 0.00004 0.00003 -0.00003 -0.00008 0.00011 -0.00001 -0.00005 0.00006 0.00001 -0.00004 0.00003 -0.00004 0.00005 -0.00002 -0.00001 -0.00006 0.00007 0.00001 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00015 -0.00008 -0.00008 0.00005 0.00011 0.00013 -0.00014 -0.00007 -0.00010 -0.00001 -0.00002 0.00003 -0.00009 0.00005 0.00004 -0.00171 -0.00154 -0.00071 -0.00054 0.00031 0.00062 -0.00070 -0.00039 0.00049 0.00017 -0.00078 0.00006 0.00037 0.00020 0.00060 -0.00025 -0.00032 -0.00015 -0.00057 -0.00040 0.00074 0.00148 -0.00173 -0.00098 0.00006 -0.00010 -0.00009 -0.00026 0.00007 0.00022 0.00024 0.00039 0.00017 0.00013 0.00050 0.00045 -0.00070 -0.00088 -0.00065 -0.00083 0.00030 -0.00057 0.00025 -0.00062 0.00030 0.00019 0.00022 0.00011 -0.00015 0.00000 -0.00008 0.00007 -0.00057 -0.00064 -0.00060 -0.00065 -0.00071 -0.00068 -0.00018 -0.00007 -0.00001 0.00010 -0.00012 -0.00026 -0.00027 -0.00042 2.43126 2.69163 2.61678 1.93068 2.57061 2.60135 2.58779 2.57872 2.57332 1.92516 1.95452 2.59265 1.92036 1.92114 2.68869 2.68254 2.75444 2.75142 2.72577 2.68127 2.67875 2.87000 2.65967 2.07610 2.66599 2.05907 2.07231 2.07352 2.08697 2.08718 2.09334 2.11210 2.30014 1.97808 2.00497 2.03689 2.02103 2.06337 2.04772 2.17209 2.08428 2.07556 2.12335 2.02976 2.17944 2.07397 2.07294 2.08164 2.12861 2.01138 2.17000 2.10180 2.04901 2.11519 2.11883 2.10642 2.09165 2.08510 2.08627 2.07172 2.12519 2.11558 2.08696 2.08064 2.13510 2.07849 2.06960 2.04580 2.14207 2.09531 1.94589 1.94734 1.94069 1.88385 1.87113 1.87125 2.22638 2.02255 2.03426 2.19416 2.03734 2.05169 -3.13700 0.01007 0.00519 -3.13092 0.00844 -3.13330 -3.13376 0.00768 3.13839 -0.00305 0.00196 -3.13907 3.13966 -0.00137 0.00026 3.14128 0.00008 3.14113 -3.14126 -0.00021 0.00180 -3.13929 -3.14141 0.00068 -3.13772 -0.00096 -0.00126 3.13549 3.13704 -0.00075 0.00106 -3.13674 -3.13940 0.00395 0.00204 -3.13780 0.00030 -3.14072 3.14021 -0.00081 -3.14099 0.00143 0.00245 -3.13831 0.00671 -3.13425 -3.11582 0.02641 -0.00698 3.13397 3.11551 -0.02673 -2.63317 -0.52533 1.56291 0.52825 2.63609 -1.55886 -0.00275 3.13821 -3.13952 0.00144 0.00318 -3.13777 3.14085 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000017 0.004203 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.502679e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 14 16 16 16 18 18 7 8 19 8 17 15 17 15 28 29 17 30 31 11 12 9 15 18 13 14 16 13 20 14 21 22 23 24 25 26 27 1.2865 1.4243 1.3847 1.0217 1.3603 1.3765 1.3694 1.3646 1.3618 1.0188 1.0342 1.372 1.0162 1.0166 1.4228 1.4196 1.4576 1.456 1.4425 1.4189 1.4176 1.5188 1.4074 1.0986 1.4108 1.0896 1.0966 1.0973 1.1044 1.1045 1.1077 1.1177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 15 15 15 28 17 17 30 2 2 11 2 2 3 8 8 15 13 13 14 7 7 13 7 7 14 10 10 11 10 10 12 4 4 5 10 10 10 24 24 25 3 3 4 1 1 9 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 8 19 19 17 17 28 29 29 30 31 31 11 12 12 3 9 9 15 18 18 14 16 16 13 20 20 14 21 21 11 22 22 12 23 23 5 9 9 24 25 26 25 26 26 4 6 6 9 27 27 131.7884 113.3367 114.8749 116.7112 115.7916 118.2089 117.3384 124.4528 119.4056 118.9205 121.6739 116.3008 124.8705 118.828 118.7723 119.2735 121.9542 115.2439 124.3349 120.4211 117.3989 121.1939 121.3979 120.691 119.8398 119.4687 119.5353 118.7043 121.76 121.2134 119.5771 119.2095 122.3323 119.0881 118.5796 117.2069 122.7361 120.057 111.4881 111.5683 111.1862 107.9445 107.2121 107.2204 127.5628 115.8845 116.5527 125.7213 116.7281 117.5505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 19 19 7 7 19 19 17 17 8 8 17 17 15 15 28 28 29 29 30 30 31 31 2 2 12 12 2 2 11 11 2 2 3 3 8 8 18 18 8 8 15 15 14 14 16 16 13 13 16 16 13 13 13 14 14 14 7 7 20 20 7 7 21 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 8 8 8 8 8 8 17 17 15 15 17 17 15 15 15 15 17 17 17 17 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 14 14 14 11 12 11 12 3 9 3 9 2 9 4 6 5 9 3 6 4 9 4 9 3 4 3 4 13 20 13 20 14 21 14 21 15 18 15 18 4 5 4 5 1 27 1 27 11 22 11 22 12 23 12 23 24 25 26 24 25 26 10 22 10 22 10 23 10 -179.6393 0.6652 0.3381 -179.3573 0.466 -179.5605 -179.5112 0.4623 179.788 -0.1847 0.1569 -179.8589 179.8681 -0.0901 -0.0191 179.9968 0.023 179.9823 -179.9485 0.0109 0.0611 -179.9529 -179.8908 0.0952 -179.7815 -0.0493 -0.0667 179.6654 179.7355 -0.0555 0.0471 -179.7439 -179.8844 0.2191 0.0882 -179.8083 0.0571 -179.8999 179.958 0.001 -179.9822 0.1147 0.1263 -179.7768 0.3671 -179.59 -178.5363 1.5066 -0.3911 179.5632 178.5099 -1.5358 -150.8368 -30.0628 89.5824 30.3038 151.0779 -89.277 -0.1472 179.8101 -179.8804 0.0769 0.1888 -179.7657 179.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.16129999999987 AuxInfo=1/0/N:16,13,14,11,12,18,10,7,9,15,8,17,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1/rA:31O1NN2N2NNC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s2s3;s8;;s7;s7;s10s11;s10s12;s4s5s9;s10;s3s4s6;s1s9;s2;s11;s12;s13;s14;s16;s16;s16;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.144792 0.000000 4.816869 2.364572 0.000000 4.253055 4.207770 2.464293 0.000000 2.650822 4.889810 4.171360 2.327079 0.000000 6.342028 4.720644 2.356377 2.357469 4.683832 0.000000 5.576905 1.440708 2.894280 5.187568 6.220284 5.080856 0.000000 3.668247 1.389886 1.366997 2.818067 3.717169 3.593210 2.529263 0.000000 2.360021 2.443799 2.458621 2.475651 2.452961 4.145745 3.814544 1.438785 0.000000 8.356784 4.241940 5.150060 7.609495 8.946919 6.800822 2.803237 5.230563 6.590543 0.000000 6.250924 2.430943 4.168832 6.391488 7.238840 6.328866 1.408808 3.685430 4.813237 2.431133 0.000000 6.517022 2.492888 2.910986 5.336758 6.756452 4.672514 1.403630 3.115468 4.514032 2.434239 2.440637 0.000000 7.636218 3.714172 5.133116 7.496678 8.539113 7.080857 2.421139 4.895391 6.123067 1.404749 1.393823 2.805815 0.000000 7.854617 3.753904 4.181624 6.625442 8.136709 5.657817 2.415952 4.483879 5.891983 1.403686 2.800698 1.395177 2.422993 0.000000 2.870185 3.724298 2.807900 1.383843 1.364686 3.602259 4.972147 2.443396 1.441018 7.645731 6.066004 5.432895 7.315839 6.803076 0.000000 9.842776 5.735243 6.530301 8.993711 10.417770 7.976665 4.296962 6.705321 8.078098 1.493774 3.797885 3.801111 2.514540 2.515059 9.103868 0.000000 4.986863 3.622342 1.391751 1.377033 3.572684 1.378186 4.285330 2.351785 2.768460 6.455909 5.541585 4.207380 6.499098 5.412761 2.346446 7.782716 0.000000 1.226151 2.918751 3.790328 3.784586 2.896602 5.589344 4.352146 2.538556 1.444324 7.137011 5.071984 5.304863 6.450571 6.634333 2.505133 8.625212 4.212316 0.000000 3.692773 1.023816 3.277519 4.776081 4.993061 5.614228 2.095974 2.072653 2.597333 4.738007 2.598151 3.326786 3.963540 4.471728 4.019652 6.202784 4.420215 2.520623 0.000000 5.884603 2.646754 4.647804 6.630259 7.167134 6.887319 2.177097 3.915263 4.794288 3.413122 1.087858 3.430075 2.150831 3.888487 6.117224 4.664305 5.960580 4.789823 2.426762 0.000000 6.373046 2.746032 2.402417 4.685239 6.270716 3.879313 2.173105 2.903031 4.242324 3.422531 3.433205 1.092428 3.898228 2.160595 4.944570 4.674621 3.521637 5.215286 3.680866 4.338108 0.000000 8.287152 4.579250 6.125592 8.437385 9.365940 8.084867 3.407283 5.807815 6.954230 2.164665 2.149846 3.894879 1.089065 3.411825 8.189305 2.724058 7.483114 7.145545 4.662637 2.467485 4.987292 0.000000 8.643094 4.636772 4.663120 7.020369 8.704941 5.752499 3.400956 5.182729 6.589397 2.163693 3.890036 2.148989 3.412100 1.089339 7.360519 2.725059 5.741023 7.439238 5.419844 4.977821 2.475069 4.314964 0.000000 10.397110 6.252903 6.669659 9.101659 10.718895 7.817927 4.824393 7.056105 8.474653 2.163903 4.560562 4.065208 3.393013 2.691017 9.373086 1.098317 7.815728 9.171168 6.850480 5.499118 4.765088 3.717760 2.493558 0.000000 10.277680 6.235360 7.136710 9.580778 10.944072 8.620449 4.826088 7.252201 8.592782 2.164497 4.062227 4.564913 2.690479 3.393384 9.649825 1.098191 8.396501 9.074941 6.618550 4.753874 5.510723 2.492335 3.718774 1.763798 0.000000 10.222002 6.192761 7.156781 9.610976 10.942497 8.673378 4.791878 7.237959 8.570126 2.145903 4.289244 4.290492 3.038692 3.038807 9.651976 1.100348 8.433198 9.020227 6.576068 5.114803 5.121533 3.150262 3.150164 1.769111 1.769510 0.000000 2.009438 2.558518 4.108629 4.652275 3.997796 6.183628 3.881423 2.746056 2.180236 6.560953 4.384060 4.988761 5.754701 6.225214 3.481408 8.021877 4.830249 1.104521 1.828416 3.993688 5.097958 6.366508 7.111292 8.669070 8.428803 8.349739 0.000000 3.587426 5.767229 4.739722 2.509162 1.008924 4.766855 7.041634 4.513598 3.368817 9.707906 8.107011 7.467572 9.374095 8.830293 2.070548 11.157914 3.877448 3.905439 5.947916 8.080702 6.895450 10.225329 9.323865 11.389068 11.700851 11.711639 5.006557 0.000000 1.909852 5.057556 4.801154 3.275624 1.028523 5.616123 6.465308 4.081980 2.667401 9.253442 7.368690 7.155050 8.720718 8.542271 2.083179 10.742943 4.420452 2.553588 4.950559 7.168475 6.768865 9.482411 9.188810 11.136396 11.236308 11.216957 3.630644 1.754628 0.000000 7.020756 4.800646 2.534583 3.272068 5.582586 1.008442 4.867520 3.892233 4.723136 6.209860 6.056771 4.264218 6.633310 5.058829 4.412985 7.278535 2.072679 6.152699 5.770084 6.725397 3.515784 7.633146 5.048779 7.025843 7.922139 8.010495 6.609107 5.734023 6.474168 0.000000 6.769059 5.624779 3.275661 2.545158 4.777228 1.008596 6.065021 4.413927 4.737945 7.788608 7.299164 5.680594 8.066406 6.645870 3.917395 8.937985 2.071964 6.159101 6.471226 7.814977 4.871584 9.057401 6.695393 8.736612 9.567532 9.649377 6.866336 4.645918 5.775411 1.731695 0.000000 0.8458892 0.2156841 0.1753360 -13.98649 -10.01069 -9.99589 -9.99372 -9.97721 -9.94809 -9.91136 -9.90839 -9.90558 -9.90098 -9.89839 -9.89773 -9.88713 -0.96996 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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 1.13242 0.85929 0.96647 0.85091 1.12373 1.29186 0.99628 0.23930 0.41076 0.37613 1.15908 0.83118 0.81420 0.76835 0.95513 0.98455 1.18821 0.14601 0.16380 0.48917 1.15963 0.83044 0.87184 0.74427 1.07817 0.93572 0.94785 0.24410 -0.00235 0.34223 1.15966 0.83045 0.87558 0.73453 1.03364 0.96880 0.95057 0.17354 0.07211 0.33465 1.15909 0.83126 0.82457 0.74598 0.96010 1.03324 1.15810 0.18087 0.21947 0.51097 1.15908 0.83132 0.82639 0.72328 1.00822 0.95643 1.19031 0.16361 0.18162 0.53004 1.17437 0.81411 0.76396 0.31645 0.80692 0.90964 0.86159 -0.09820 -0.06740 0.03422 1.17442 0.81402 0.77442 0.27947 0.89238 0.88106 0.76728 0.03060 -0.03260 0.18827 1.17411 0.81408 0.73364 0.42957 0.88250 0.89739 0.90748 -0.06097 -0.04804 0.29087 1.17437 0.81405 0.75893 0.35944 0.90668 0.86950 0.82028 -0.12149 -0.10813 0.05496 1.17433 0.81406 0.74926 0.53769 0.92471 0.88757 0.82838 0.11159 0.22114 0.21084 1.17435 0.81402 0.75592 0.51738 0.94106 0.87647 0.81499 0.07201 0.14335 0.21456 1.17436 0.81405 0.75230 0.52893 0.92417 0.87648 0.82916 0.13126 0.14050 0.21237 1.17436 0.81402 0.75148 0.54410 0.92016 0.88491 0.82502 0.07118 0.21713 0.20771 1.17447 0.81401 0.77852 0.28063 0.88381 0.89039 0.75186 0.03152 0.03681 0.17785 1.17416 0.81430 0.72464 0.72134 0.88859 0.93013 0.93102 0.15403 0.24324 0.24182 1.17449 0.81432 0.78565 0.24027 0.88080 0.86038 0.76712 0.29172 0.00499 0.18949 1.17447 0.81393 0.78460 0.44504 0.90134 0.93945 0.71029 0.09394 0.12886 0.17361 0.49513 0.21059 0.51923 0.24271 0.51033 0.21161 0.51961 0.24413 0.51956 0.24450 0.51293 0.26071 0.51285 0.26204 0.51001 0.25412 0.52760 0.33862 0.49408 0.18555 0.46752 0.15610 0.49349 0.17891 0.49360 0.17890 -2.0047 -2.0966 0.3705 2.9244 -93.9582 -94.7167 -108.1273 -9.3185 0.1716 2.9505 4.9758 4.2174 -9.1932 -9.3185 0.1716 2.9505 16.7017 -87.3419 23.4466 -20.5518 -33.8743 14.0397 0.1056 3.8894 14.1214 -13.2492 -5319.3684 -1303.7856 -216.9818 -159.3653 -1.2504 -333.6746 -58.5716 20.4751 -59.0938 -1365.6656 -1089.5755 -296.0381 19.1620 16.5362 -29.3493 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 0 230.16129999999987 AuxInfo=1/0/N:16,13,14,11,12,18,10,7,9,15,8,17,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1/rA:31O1NN2N2NNC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s2s3;s8;;s7;s7;s10s11;s10s12;s4s5s9;s10;s3s4s6;s1s9;s2;s11;s12;s13;s14;s16;s16;s16;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.234490 0.000000 4.893115 2.362470 0.000000 4.307341 4.207707 2.459114 0.000000 2.656211 4.886546 4.164663 2.331288 0.000000 6.377349 4.691863 2.329424 2.327767 4.658844 0.000000 5.632629 1.424339 2.991502 5.258621 6.242850 5.171487 0.000000 3.761471 1.384736 1.360308 2.823033 3.721693 3.562631 2.564154 0.000000 2.429570 2.452761 2.464513 2.480206 2.441383 4.122438 3.837572 1.457611 0.000000 8.443976 4.290227 5.392437 7.834647 9.075128 7.117381 2.868944 5.357621 6.696979 0.000000 6.195076 2.418438 4.389489 6.560125 7.271550 6.594018 1.422770 3.767250 4.830406 2.462478 0.000000 6.702780 2.521093 2.940566 5.397811 6.842501 4.680734 1.419570 3.161493 4.603500 2.477670 2.446876 0.000000 7.602215 3.724441 5.395241 7.716301 8.610129 7.426731 2.459538 5.002716 6.171980 1.418853 1.407445 2.825828 0.000000 8.015773 3.784435 4.305951 6.763235 8.253079 5.809132 2.445377 4.563367 5.994661 1.417564 2.801114 1.410753 2.423587 0.000000 2.938403 3.737410 2.803195 1.369400 1.361778 3.560513 5.021842 2.460604 1.455955 7.808290 6.155082 5.518187 7.442844 6.928266 0.000000 9.946167 5.808486 6.809742 9.266461 10.581714 8.362397 4.387513 6.860837 8.212941 1.518788 3.857066 3.869436 2.559707 2.561156 9.302671 0.000000 5.030096 3.601270 1.376518 1.364612 3.555090 1.372020 4.365035 2.329931 2.750482 6.715133 5.753829 4.241143 6.770377 5.551677 2.315937 8.093559 0.000000 1.286537 2.948354 3.800953 3.782366 2.869148 5.564237 4.350963 2.564583 1.442454 7.176663 4.979666 5.420781 6.385411 6.729272 2.515414 8.684461 4.192218 0.000000 3.726071 1.021679 3.253980 4.735421 4.936731 5.559730 2.055600 2.037529 2.550632 4.742018 2.482508 3.375595 3.888339 4.500160 3.986961 6.231079 4.366554 2.497243 0.000000 5.713293 2.620621 4.892361 6.812745 7.166180 7.191823 2.187874 3.995644 4.773641 3.450840 1.098632 3.445049 2.170082 3.899691 6.192624 4.728884 6.198214 4.599186 2.230367 0.000000 6.635513 2.765437 2.228225 4.644188 6.354073 3.648973 2.165241 2.894312 4.337086 3.468922 3.429405 1.089621 3.915368 2.189916 4.995769 4.750072 3.382820 5.394055 3.758258 4.339209 0.000000 8.178142 4.583790 6.425713 8.690670 9.426104 8.503879 3.446409 5.922132 6.987071 2.179847 2.165614 3.922367 1.096621 3.423319 8.320689 2.768569 7.802123 7.023341 4.556753 2.483071 5.011843 0.000000 8.862811 4.676091 4.737617 7.137084 8.843306 5.838223 3.432164 5.255279 6.711686 2.173903 3.898337 2.162235 3.420883 1.097267 7.490484 2.763115 5.838242 7.582100 5.477147 4.996926 2.509474 4.335519 0.000000 10.518622 6.318419 7.004809 9.452111 10.939699 8.319335 4.905463 7.237461 8.640632 2.180629 4.611794 4.123519 3.431227 2.731020 9.625214 1.104362 8.211465 9.241996 6.855740 5.559236 4.835784 3.761018 2.525072 0.000000 10.288910 6.291373 7.539585 9.974813 11.139743 9.218424 4.910131 7.447616 8.731296 2.181713 4.116066 4.628034 2.728388 3.433366 9.903418 1.104470 8.859063 9.059501 6.573320 4.812719 5.580721 2.528917 3.757081 1.786354 0.000000 10.382911 6.280020 7.244993 9.683901 11.011594 8.743810 4.885370 7.314971 8.659218 2.179413 4.353538 4.363475 3.092788 3.092315 9.735507 1.107734 8.507296 9.129147 6.693378 5.182923 5.201415 3.207349 3.198957 1.780643 1.780824 0.000000 2.048892 2.608302 4.143639 4.671400 3.984728 6.184440 3.868840 2.789685 2.195769 6.556599 4.213403 5.120157 5.612799 6.312438 3.509790 8.031394 4.834195 1.117717 1.828762 3.667646 5.318647 6.139934 7.259838 8.674050 8.311175 8.476682 0.000000 3.599539 5.760094 4.718294 2.490095 1.018766 4.721103 7.069351 4.510514 3.357796 9.856830 8.169220 7.541253 9.478922 8.947581 2.050335 11.347826 3.844311 3.887880 5.893732 8.123350 6.945163 10.332458 9.454055 11.646749 11.951587 11.770028 5.003129 0.000000 1.828721 4.985301 4.743728 3.260456 1.034214 5.565266 6.398282 4.024409 2.588588 9.266224 7.265943 7.184508 8.649747 8.580861 2.053682 10.784424 4.366723 2.447652 4.820525 7.005005 6.836307 9.376367 9.269348 11.224718 11.262662 11.217792 3.534175 1.816482 0.000000 7.062100 4.756740 2.496999 3.254293 5.565772 1.016223 4.949665 3.850154 4.699278 6.538184 6.354731 4.202366 7.019745 5.169187 4.379883 7.682416 2.069854 6.128426 5.713013 7.081422 3.118305 8.113817 5.053429 7.554273 8.583834 8.048135 6.607387 5.700391 6.423164 0.000000 6.780826 5.601647 3.256326 2.495691 4.730858 1.016621 6.164577 4.386585 4.705243 8.128263 7.585464 5.696798 8.440692 6.808734 3.855641 9.355869 2.065192 6.119945 6.417257 8.146834 4.659764 9.515684 6.790454 9.281275 10.221071 9.725481 6.856593 4.571781 5.717118 1.775154 0.000000 0.8384868 0.2102186 0.1682614 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= 200 200 200 200 200 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 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= 9045 NPrTT= 46777 LenC2= 7871 LenP2D= 25724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.35D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -812.716213563160 -812.823230204617 -0.107016641458 -812.902053025790 -0.078822821173 -812.322580308522 0.579472717269 -813.003140982770 -0.680560674248 -813.051508535016 -0.048367552246 -813.054117545588 -0.002609010572 -813.054385060617 -0.000267515029 -813.054453048324 -0.000067987706 -813.054482966783 -0.000029918460 -813.054482256268 0.000000710515 -813.054483438303 -0.000001182035 -813.054483435391 0.000000002913 -813.054483491626 -0.000000056236 -813.054483494529 -0.000000002902 -813.054483494699 -0.000000000171 -813.054483494684 0.000000000015 -813.054483494734 -0.000000000050 -813.054483495 18 8.096002231234e+02 -4.339280138234e+03 1.494703014685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.88713861e-01 -8.24867667e-01 1.45749843e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.064847068 0.041322441 0.000264164 -0.005358332 -0.007438008 0.001329945 0.006807989 -0.005344415 -0.000955955 -0.005640284 -0.000978880 -0.001247721 0.002036771 0.011910947 -0.000143382 0.001023895 0.008422628 0.004139853 0.018657420 0.010290706 0.001135094 -0.003863819 -0.007599753 -0.000859189 -0.000695786 0.002303627 -0.000342470 -0.006561601 -0.002398054 0.002291939 0.003396699 0.002216129 -0.000940806 0.007411074 -0.007290220 -0.007888955 -0.004018324 0.002335659 0.001674119 -0.000069480 -0.002222975 -0.000627160 0.004012068 -0.017346805 0.001237645 -0.011573350 -0.003286648 0.000105778 -0.000027800 0.017611449 -0.001223535 -0.048821280 -0.036589753 0.000406061 0.000304983 -0.003844047 0.000654577 0.003571727 0.004343999 0.002813969 0.000452010 0.002319468 0.001871044 -0.003800995 0.001934990 0.002527693 -0.002103324 -0.003638248 -0.002175156 0.000233799 -0.004012762 -0.001471290 -0.001606420 0.002402497 0.003400647 -0.003698821 0.001577716 -0.003458716 -0.008439580 0.006085493 -0.000663770 0.001990795 -0.011689073 0.000096737 -0.008253422 -0.000478175 -0.000094448 -0.009446900 0.000635061 -0.000880736 0.009233220 -0.001554995 -0.000975974 0.064847068 0.011510339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -813.066416435447 -813.066452345437 -0.000035909990 -813.066344260803 0.000108084634 -813.066343756953 0.000000503850 -813.066344608138 -0.000000851186 -813.066344625246 -0.000000017108 -813.066344707167 -0.000000081921 -813.066344708733 -0.000000001566 -813.066344708810 -0.000000000078 -813.066344708859 -0.000000000049 -813.066344709 10 8.091906723303e+02 -4.320566448464e+03 1.485420482895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 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 -18.751363 -14.049988 -14.025489 -14.013077 -13.994603 -13.990955 -10.013925 -10.003318 -9.996129 -9.980841 -9.956301 -9.920513 -9.913622 -9.911469 -9.906860 -9.903266 -9.898359 -9.892864 -0.940363 -0.930325 -0.894744 -0.864949 -0.823413 -0.793828 -0.774982 -0.723212 -0.692427 -0.677401 -0.634304 -0.619564 -0.590559 -0.559145 -0.555259 -0.542437 -0.520285 -0.509804 -0.487566 -0.481017 -0.444202 -0.430598 -0.424007 -0.421064 -0.413448 -0.411164 -0.401614 -0.382923 -0.374472 -0.374103 -0.362204 -0.357976 -0.348184 -0.339254 -0.318682 -0.318128 -0.305681 -0.300497 -0.262631 -0.254632 -0.227149 -0.217296 -0.209588 -0.206587 -0.204687 -0.185835 -0.087078 -0.047231 -0.039004 -0.009992 -0.002781 0.035452 0.059453 0.084036 0.088014 0.095688 0.101567 0.104883 0.111220 0.122984 0.132167 0.135612 0.149248 0.150710 0.158253 0.163997 0.173201 0.176413 0.183521 0.201247 0.205578 0.213092 0.226384 0.231966 0.234968 0.240929 0.247883 0.255988 0.261127 0.264916 0.271739 0.282394 0.286855 0.290455 0.306541 0.314954 0.326501 0.328675 0.331408 0.343422 0.350928 0.355043 0.359946 0.370003 0.372597 0.378398 0.388610 0.391461 0.395150 0.399614 0.405925 0.408255 0.416301 0.417747 0.430130 0.434196 0.436683 0.456420 0.463358 0.479634 0.486986 0.497903 0.510531 0.513280 0.515753 0.526221 0.552387 0.555415 0.581508 0.594032 0.596563 0.626013 0.629131 0.645347 0.655098 0.660607 0.689722 0.719770 0.730658 0.732616 0.741547 0.745090 0.765998 0.784983 0.808139 0.852675 0.861664 0.885114 0.892216 0.900267 0.914238 0.920086 0.927737 0.956477 0.960725 0.986372 0.989835 1.017556 1.031446 1.044542 1.047996 1.076023 1.087859 1.100206 1.132924 1.142051 1.168997 1.193972 1.232050 1.262383 1.279541 1.298605 1.306889 1.361364 1.393646 1.426380 1.472790 1.503635 1.562224 1.696847 22.283834 22.351810 22.449117 22.549355 22.559315 22.577052 22.579737 22.614319 22.656321 22.704964 22.707862 22.784458 31.446860 31.476288 31.503023 31.558431 31.576849 41.544342 29.117899 22.044529 22.045634 22.044811 22.044886 22.045494 15.958008 15.956710 15.956762 15.956114 15.957055 15.952983 15.956534 15.954576 15.955111 15.954838 15.954009 15.956208 2.326496 2.090090 1.912125 1.964780 1.956555 2.061358 1.588893 1.713787 1.654329 1.594369 1.624952 1.721280 1.695333 1.445827 1.506433 1.677625 1.528256 1.488854 1.454553 1.439420 1.578669 1.509275 1.413051 1.793338 1.497732 1.126985 1.511982 1.392976 1.128062 1.041521 1.208420 2.231186 1.383390 1.185664 1.365761 1.495618 1.380964 1.362394 1.966970 1.419842 1.133368 1.743836 1.986083 1.700734 2.215090 1.564947 1.926471 1.733685 1.374800 1.801707 1.975541 1.446415 1.355320 1.498625 1.275968 1.702011 1.253338 1.243512 2.110065 1.386119 1.269412 1.581356 1.454446 1.592098 1.486245 1.309863 1.067859 1.976544 1.413317 1.571721 1.207098 1.778233 1.933911 1.188985 1.480039 1.261961 1.435245 1.559264 1.442200 1.334902 1.483968 1.537271 1.332249 1.306946 1.635985 1.585605 1.768103 1.418409 1.483768 1.467752 1.901503 2.075688 1.763900 1.529729 2.444708 2.168401 2.064975 1.879737 2.353890 1.876646 1.752448 2.223996 1.894189 2.022790 1.561066 2.540747 2.453250 2.434774 2.596896 1.669758 1.940066 2.332700 2.045002 2.177710 1.825919 2.593611 1.967534 3.600606 1.977341 2.564809 2.644670 2.606355 2.887388 2.568364 2.464489 2.059174 2.357611 2.407866 2.394273 2.383248 2.509241 2.287050 2.307599 2.786562 2.591052 2.709601 2.765005 2.700316 3.045290 2.911894 2.752299 3.029393 2.715409 2.927573 2.993921 2.790402 2.840707 2.800304 2.820881 2.964373 2.818892 2.655918 2.826098 2.742050 2.751618 2.711765 2.934064 2.658977 2.538476 2.785358 2.754327 2.772290 3.346394 2.942124 3.503657 3.838624 3.166525 3.980625 3.990250 5.064536 57.410698 57.410568 57.398411 57.412219 57.399416 57.407835 57.404284 57.399832 57.383456 57.389553 57.395209 57.382649 80.071418 80.072281 80.070562 80.073881 80.070621 105.843929 8.091906723303D+02 PT3225.400S Sun Mar 4 07:12:34 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.247131 -0.499679 -0.151886 -0.133556 -0.623654 -0.570293 0.484338 0.230674 -0.020628 0.471408 -0.459570 -0.324097 -0.383565 -0.410048 0.180124 -0.823259 -0.009214 -0.165534 0.294287 0.238058 0.278052 0.236255 0.235939 0.226365 0.225109 0.235869 0.133786 0.320374 0.376381 0.327597 0.327498 0.00000 -13.99096 -10.01392 -10.00332 -9.99613 -9.98084 -9.95630 -9.92051 -9.91362 -9.91147 -9.90686 -9.90327 -9.89836 -9.89286 -0.94036 -0.93033 -0.89474 -0.86495 -0.82341 -0.79383 -0.77498 -0.72321 -0.69243 -0.67740 -0.63430 -0.61956 -0.59056 -0.55914 -0.55526 -0.54244 -0.52028 -0.50980 -0.48757 -0.48102 -0.44420 -0.43060 -0.42401 -0.42106 -0.41345 -0.41116 -0.40161 -0.38292 -0.37447 -0.37410 -0.36220 -0.35798 -0.34818 -0.33925 -0.31868 -0.31813 -0.30568 -0.30050 -0.26263 -0.25463 -0.22715 -0.21730 -0.20959 -0.20659 -0.20469 -0.18583 -0.08708 -0.04723 -0.03900 -0.00999 -0.00278 0.03545 0.05945 0.08404 0.08801 0.09569 0.10157 0.10488 0.11122 0.12298 0.13217 0.13561 0.14925 0.15071 0.15825 0.16400 0.17320 0.17641 0.18352 0.20125 0.20558 0.21309 0.22638 0.23197 0.23497 0.24093 0.24788 0.25599 0.26113 0.26492 0.27174 0.28239 0.28686 0.29045 0.30654 0.31495 0.32650 0.32867 0.33141 0.34342 0.35093 0.35504 0.35995 0.37000 0.37260 0.37840 0.38861 0.39146 0.39515 0.39961 0.40593 0.40826 0.41630 0.41775 0.43013 0.43420 0.43668 0.45642 0.46336 0.47963 0.48699 0.49790 0.51053 0.51328 0.51575 0.52622 0.55239 0.55541 0.58151 0.59403 0.59656 0.62601 0.62913 0.64535 0.65510 0.66061 0.68972 0.71977 0.73066 0.73262 0.74155 0.74509 0.76600 0.78498 0.80814 0.85268 0.86166 0.88511 0.89222 0.90027 0.91424 0.92009 0.92774 0.95648 0.96072 0.98637 0.98983 1.01756 1.03145 1.04454 1.04800 1.07602 1.08786 1.10021 1.13292 1.14205 1.16900 1.19397 1.23205 1.26238 1.27954 1.29860 1.30689 1.36136 1.39365 1.42638 1.47279 1.50363 1.56222 1.69685 22.28383 22.35181 22.44912 22.54935 22.55931 22.57705 22.57974 22.61432 22.65632 22.70496 22.70786 22.78446 31.44686 31.47629 31.50302 31.55843 31.57685 41.54434 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 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 -18.75136 -14.04999 -14.02549 -14.01308 -13.99460 -13.99096 -10.01392 -10.00332 -9.99613 -9.98084 -9.95630 -9.92051 -9.91362 -9.91147 -9.90686 -9.90327 -9.89836 -9.89286 -0.94036 -0.93033 -0.89474 -0.86495 -0.82341 -0.79383 -0.77498 -0.72321 -0.69243 -0.67740 -0.63430 -0.61956 -0.59056 -0.55914 -0.55526 -0.54244 -0.52028 -0.50980 -0.48757 -0.48102 -0.44420 -0.43060 -0.42401 -0.42106 -0.41345 -0.41116 -0.40161 -0.38292 -0.37447 -0.37410 -0.36220 -0.35798 -0.34818 -0.33925 -0.31868 -0.31813 -0.30568 -0.30050 -0.26263 -0.25463 -0.22715 -0.21730 -0.20959 -0.20659 -0.20469 -0.18583 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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 1.13252 0.85921 0.96907 0.88147 1.10519 1.24933 1.01304 0.27123 0.41621 0.39698 1.15907 0.83117 0.81719 0.75929 0.96467 0.99926 1.17079 0.12406 0.16880 0.46051 1.15959 0.83045 0.87099 0.73991 1.07061 0.95444 0.95226 0.22934 0.02345 0.32972 1.15963 0.83046 0.87576 0.72430 1.04262 0.97008 0.95568 0.17859 0.06036 0.32323 1.15911 0.83123 0.82560 0.75765 0.95878 1.03989 1.14447 0.18302 0.23116 0.49464 1.15908 0.83133 0.82508 0.72502 1.00527 0.96446 1.18292 0.17662 0.19238 0.51658 1.17439 0.81410 0.76402 0.32156 0.80764 0.94699 0.81698 -0.09078 -0.18216 0.19065 1.17441 0.81403 0.77362 0.27948 0.88484 0.88260 0.77619 0.03166 -0.03153 0.17691 1.17413 0.81412 0.73246 0.44421 0.87575 0.89294 0.90413 -0.04821 -0.04814 0.28471 1.17441 0.81408 0.75684 0.38721 0.89968 0.90792 0.76712 -0.12914 -0.23092 0.19971 1.17434 0.81409 0.74664 0.55546 0.91968 0.91119 0.79663 0.11855 0.15666 0.26687 1.17435 0.81403 0.75312 0.53669 0.94379 0.91550 0.76699 0.04495 0.13142 0.23658 1.17440 0.81406 0.75219 0.54208 0.92006 0.92102 0.77006 0.12644 0.10754 0.24456 1.17440 0.81402 0.75080 0.56327 0.91782 0.92824 0.76368 0.05939 0.16369 0.25324 1.17447 0.81400 0.77958 0.27624 0.88877 0.88656 0.75409 0.03891 0.03104 0.17424 1.17420 0.81433 0.72339 0.72962 0.87451 0.93125 0.92459 0.15313 0.25014 0.23440 1.17445 0.81428 0.78712 0.22053 0.89061 0.86347 0.77273 0.28679 0.00540 0.18039 1.17454 0.81398 0.77978 0.47796 0.88393 0.91777 0.71130 0.08417 0.12611 0.19012 0.49875 0.20974 0.51597 0.26766 0.50675 0.18796 0.51624 0.25301 0.51631 0.25795 0.51018 0.26507 0.51018 0.26642 0.50709 0.25768 0.52041 0.34241 0.48881 0.18986 0.46018 0.15936 0.48901 0.18215 0.48809 0.17789 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.294261 -0.454811 -0.160762 -0.120717 -0.625557 -0.578731 0.436612 0.237790 -0.026095 0.453075 -0.460103 -0.317423 -0.372410 -0.388544 0.182089 -0.809565 0.004221 -0.159662 0.291511 0.216367 0.305289 0.230752 0.225739 0.224752 0.223395 0.235228 0.137180 0.321331 0.380458 0.328831 0.334020 0.00000 -8.09979743e-01 -1.02545902e+00 -1.88459604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0588 -2.6065 -0.4790 3.3558 -94.5497 -94.6272 -110.9433 -12.2013 -1.8119 3.0237 5.4904 5.4129 -10.9032 -12.2013 -1.8119 3.0237 0.3709 -87.0350 18.8293 -29.3382 -35.9762 -2.1458 7.7251 1.1618 -9.9376 -5.0448 -5556.8547 -1372.6714 -169.5270 -170.9224 7.1833 -334.3558 -69.2277 37.8797 -130.4853 -1380.0210 -1159.7729 -301.0533 -33.0232 -41.3316 -23.7957 0 -813.0663447 8.874E-9 3.206E-5 4.081968,4.0243267,-8.1062947,-9.0713356,-1.3470777,2.2480724 C01 [X(C12H13N5O1)] -0.8099797 -1.025459 -0.1884596 @ 0.000027614 0.000008799 -0.000002990 -0.000002004 0.000020686 -0.000019386 -0.000071152 0.000013348 -0.000032036 -0.000053707 0.000003976 -0.000031219 -0.000043484 -0.000053728 -0.000006499 -0.000039220 0.000095931 0.000063905 0.000014530 -0.000050927 -0.000023627 0.000043742 0.000005661 0.000003681 -0.000022606 0.000018100 -0.000014102 -0.000023120 -0.000056471 -0.000007852 -0.000010773 0.000026220 -0.000000983 0.000032980 0.000001254 -0.000004961 0.000026736 0.000021104 0.000007382 -0.000042251 0.000016170 0.000026095 0.000068455 -0.000002754 0.000016713 0.000073375 0.000022820 -0.000007928 0.000104561 -0.000061409 0.000072619 -0.000023583 -0.000003047 0.000069032 -0.000005762 -0.000009704 0.000007087 -0.000003648 0.000001785 -0.000000582 0.000006594 0.000011624 0.000015153 -0.000014673 -0.000002867 0.000000902 0.000000138 -0.000005553 -0.000005259 -0.000009234 -0.000019181 0.000003584 -0.000022591 0.000000315 0.000011859 -0.000025311 -0.000002344 -0.000008147 -0.000017399 -0.000004862 -0.000042819 0.000012884 0.000018947 0.000007215 -0.000004419 0.000035359 -0.000040622 0.000024565 -0.000032358 -0.000028344 -0.000001236 -0.000016892 -0.000027872 230.16129999999987 AuxInfo=1/0/N:16,13,14,11,12,18,10,7,9,15,8,17,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1/rA:31O1NN2N2NNC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s2s3;s8;;s7;s7;s10s11;s10s12;s4s5s9;s10;s3s4s6;s1s9;s2;s11;s12;s13;s14;s16;s16;s16;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000266205 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.16129999999987 0 1 AuxInfo=1/0/N:16,13,14,11,12,18,10,7,9,15,8,17,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1/rA:31O1NN2N2NNC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s2s3;s8;;s7;s7;s10s11;s10s12;s4s5s9;s10;s3s4s6;s1s9;s2;s11;s12;s13;s14;s16;s16;s16;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9124.inp" -scrdir="/scratch/" chk=000266205-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266205 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000137 0.000049 0.069052 0.015894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.617222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.8889855127 206 484 206 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 230.16129999999987 AuxInfo=1/0/N:16,13,14,11,12,18,10,7,9,15,8,17,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1/rA:31O1NN2N2NNC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s2s3;s8;;s7;s7;s10s11;s10s12;s4s5s9;s10;s3s4s6;s1s9;s2;s11;s12;s13;s14;s16;s16;s16;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.234490 0.000000 4.893115 2.362469 0.000000 4.307340 4.207706 2.459115 0.000000 2.656211 4.886545 4.164663 2.331288 0.000000 6.377349 4.691862 2.329424 2.327768 4.658844 0.000000 5.632628 1.424339 2.991501 5.258621 6.242849 5.171487 0.000000 3.761471 1.384736 1.360308 2.823032 3.721692 3.562631 2.564154 0.000000 2.429569 2.452761 2.464514 2.480206 2.441382 4.122439 3.837572 1.457611 0.000000 8.443976 4.290226 5.392436 7.834647 9.075127 7.117381 2.868944 5.357621 6.696980 0.000000 6.195076 2.418438 4.389489 6.560126 7.271550 6.594019 1.422771 3.767251 4.830406 2.462478 0.000000 6.702780 2.521093 2.940566 5.397811 6.842500 4.680734 1.419570 3.161494 4.603501 2.477670 2.446876 0.000000 7.602215 3.724442 5.395241 7.716301 8.610129 7.426731 2.459538 5.002716 6.171980 1.418853 1.407444 2.825829 0.000000 8.015772 3.784434 4.305950 6.763236 8.253078 5.809132 2.445377 4.563367 5.994662 1.417563 2.801114 1.410753 2.423586 0.000000 2.938403 3.737409 2.803195 1.369400 1.361778 3.560513 5.021842 2.460603 1.455955 7.808290 6.155082 5.518186 7.442843 6.928265 0.000000 9.946166 5.808485 6.809741 9.266461 10.581713 8.362397 4.387513 6.860837 8.212941 1.518788 3.857065 3.869436 2.559707 2.561155 9.302671 0.000000 5.030096 3.601270 1.376518 1.364612 3.555090 1.372020 4.365035 2.329931 2.750483 6.715133 5.753830 4.241143 6.770377 5.551677 2.315936 8.093559 0.000000 1.286537 2.948354 3.800953 3.782366 2.869147 5.564236 4.350962 2.564583 1.442454 7.176662 4.979666 5.420781 6.385411 6.729272 2.515413 8.684460 4.192217 0.000000 3.726070 1.021679 3.253979 4.735420 4.936730 5.559729 2.055600 2.037529 2.550631 4.742018 2.482509 3.375595 3.888339 4.500160 3.986959 6.231079 4.366554 2.497242 0.000000 5.713293 2.620621 4.892361 6.812745 7.166179 7.191824 2.187873 3.995645 4.773642 3.450840 1.098631 3.445049 2.170082 3.899690 6.192623 4.728884 6.198214 4.599186 2.230368 0.000000 6.635513 2.765436 2.228225 4.644189 6.354073 3.648974 2.165241 2.894312 4.337087 3.468921 3.429405 1.089620 3.915368 2.189916 4.995769 4.750071 3.382820 5.394055 3.758258 4.339208 0.000000 8.178142 4.583790 6.425713 8.690669 9.426103 8.503878 3.446408 5.922132 6.987071 2.179846 2.165613 3.922367 1.096621 3.423318 8.320688 2.768569 7.802123 7.023341 4.556753 2.483071 5.011842 0.000000 8.862811 4.676091 4.737616 7.137084 8.843306 5.838223 3.432164 5.255279 6.711687 2.173903 3.898337 2.162234 3.420883 1.097268 7.490484 2.763115 5.838242 7.582100 5.477147 4.996926 2.509474 4.335519 0.000000 10.518621 6.318419 7.004808 9.452111 10.939698 8.319336 4.905463 7.237461 8.640632 2.180629 4.611794 4.123519 3.431226 2.731020 9.625213 1.104362 8.211465 9.241995 6.855740 5.559236 4.835784 3.761017 2.525073 0.000000 10.288910 6.291374 7.539585 9.974814 11.139742 9.218425 4.910132 7.447616 8.731297 2.181714 4.116066 4.628034 2.728388 3.433366 9.903417 1.104470 8.859063 9.059501 6.573320 4.812719 5.580721 2.528917 3.757081 1.786354 0.000000 10.382911 6.280021 7.244993 9.683901 11.011594 8.743810 4.885370 7.314972 8.659218 2.179413 4.353538 4.363476 3.092788 3.092315 9.735507 1.107735 8.507297 9.129147 6.693379 5.182923 5.201415 3.207349 3.198957 1.780642 1.780824 0.000000 2.048891 2.608302 4.143639 4.671399 3.984727 6.184440 3.868839 2.789685 2.195768 6.556599 4.213403 5.120157 5.612799 6.312437 3.509789 8.031393 4.834195 1.117717 1.828762 3.667646 5.318646 6.139933 7.259837 8.674050 8.311175 8.476682 0.000000 3.599540 5.760094 4.718294 2.490095 1.018767 4.721103 7.069351 4.510514 3.357796 9.856830 8.169221 7.541253 9.478922 8.947581 2.050336 11.347826 3.844311 3.887880 5.893732 8.123350 6.945164 10.332458 9.454055 11.646750 11.951587 11.770028 5.003129 0.000000 1.828721 4.985301 4.743728 3.260455 1.034213 5.565265 6.398281 4.024408 2.588587 9.266223 7.265943 7.184508 8.649747 8.580861 2.053681 10.784423 4.366722 2.447652 4.820524 7.005005 6.836307 9.376366 9.269347 11.224717 11.262662 11.217791 3.534174 1.816482 0.000000 7.062099 4.756739 2.496998 3.254293 5.565772 1.016223 4.949665 3.850153 4.699279 6.538184 6.354731 4.202365 7.019745 5.169187 4.379883 7.682416 2.069855 6.128426 5.713012 7.081422 3.118305 8.113816 5.053429 7.554273 8.583834 8.048135 6.607386 5.700391 6.423163 0.000000 6.780826 5.601647 3.256326 2.495691 4.730858 1.016621 6.164577 4.386584 4.705244 8.128262 7.585464 5.696797 8.440692 6.808734 3.855641 9.355869 2.065192 6.119945 6.417257 8.146834 4.659764 9.515684 6.790454 9.281275 10.221071 9.725482 6.856593 4.571781 5.717118 1.775154 0.000000 C12H13N5O 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 0 230.16129999999987 AuxInfo=1/0/N:16,13,14,11,12,18,10,7,9,15,8,17,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.1/rA:31O1NN2N2NNC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s2s3;s8;;s7;s7;s10s11;s10s12;s4s5s9;s10;s3s4s6;s1s9;s2;s11;s12;s13;s14;s16;s16;s16;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8384869 0.2102186 0.1682614 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= 9045 NPrTT= 46777 LenC2= 7871 LenP2D= 25724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.35D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -812.735097007727 -812.830658641099 -0.095561633372 -812.875640516733 -0.044981875634 -812.475890665147 0.399749851586 -813.039005705189 -0.563115040042 -813.061604339312 -0.022598634123 -813.065864040962 -0.004259701650 -813.066321537749 -0.000457496787 -813.066357762471 -0.000036224721 -813.066360699041 -0.000002936570 -813.066348183553 0.000012515489 -813.066348069737 0.000000113816 -813.066348365722 -0.000000295985 -813.066348416329 -0.000000050607 -813.066348441753 -0.000000025424 -813.066348442926 -0.000000001173 -813.066348442950 -0.000000000025 -813.066348442955 -0.000000000005 -813.066348443 18 8.091906426024e+02 -4.320566504885e+03 1.485420528327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747251. 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= 21321 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= 9.47D-15 1.04D-09 XBig12= 7.68D+02 1.65D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 1.62D+02 2.25D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 5.55D-01 5.94D-02. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 4.04D-04 1.77D-03. 74 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 7.03D-08 2.45D-05. 15 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 5.18D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 1.28D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.898 -8.691 210.544 -0.730 -0.212 71.515 537.536 -52.274 495.584 -1.459 -0.756 107.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.900S Sun Mar 4 07:20:13 2018 -18.75137 -14.04999 -14.02547 -14.01308 -13.99460 -13.99095 -10.01391 -10.00331 -9.99613 -9.98084 -9.95630 -9.92052 -9.91363 -9.91147 -9.90687 -9.90327 -9.89837 -9.89286 -0.94036 -0.93032 -0.89474 -0.86495 -0.82341 -0.79382 -0.77498 -0.72321 -0.69243 -0.67741 -0.63431 -0.61956 -0.59056 -0.55915 -0.55526 -0.54244 -0.52028 -0.50980 -0.48756 -0.48101 -0.44420 -0.43060 -0.42401 -0.42106 -0.41345 -0.41116 -0.40162 -0.38293 -0.37448 -0.37411 -0.36220 -0.35798 -0.34818 -0.33926 -0.31868 -0.31813 -0.30568 -0.30050 -0.26262 -0.25463 -0.22715 -0.21729 -0.20958 -0.20659 -0.20469 -0.18584 -0.08708 -0.04724 -0.03901 -0.00999 -0.00278 0.03545 0.05947 0.08403 0.08801 0.09569 0.10157 0.10489 0.11122 0.12299 0.13216 0.13562 0.14925 0.15071 0.15825 0.16399 0.17320 0.17643 0.18352 0.20125 0.20559 0.21311 0.22638 0.23205 0.23498 0.24097 0.24787 0.25603 0.26113 0.26496 0.27176 0.28242 0.28679 0.29056 0.30651 0.31495 0.32655 0.32870 0.33141 0.34343 0.35093 0.35503 0.35995 0.37001 0.37262 0.37842 0.38862 0.39146 0.39515 0.39962 0.40594 0.40828 0.41627 0.41774 0.43011 0.43420 0.43667 0.45643 0.46333 0.47964 0.48697 0.49791 0.51052 0.51328 0.51571 0.52622 0.55236 0.55542 0.58152 0.59403 0.59656 0.62601 0.62914 0.64536 0.65513 0.66067 0.68967 0.71978 0.73064 0.73261 0.74156 0.74510 0.76601 0.78492 0.80816 0.85265 0.86166 0.88512 0.89220 0.90026 0.91420 0.92007 0.92771 0.95641 0.96070 0.98636 0.98982 1.01753 1.03146 1.04453 1.04801 1.07601 1.08783 1.10019 1.13291 1.14206 1.16906 1.19399 1.23205 1.26238 1.27956 1.29860 1.30692 1.36137 1.39364 1.42641 1.47277 1.50369 1.56218 1.69684 22.28383 22.35181 22.44913 22.54935 22.55931 22.57705 22.57974 22.61431 22.65632 22.70496 22.70786 22.78445 31.44688 31.47629 31.50303 31.55844 31.57685 41.54434 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.294271 -0.454742 -0.161022 -0.120850 -0.625586 -0.578863 0.436566 0.237837 -0.026064 0.453117 -0.460241 -0.317285 -0.372471 -0.388587 0.182201 -0.809617 0.004523 -0.159697 0.291508 0.216424 0.305308 0.230779 0.225799 0.224764 0.223399 0.235245 0.137187 0.321334 0.380476 0.328820 0.334010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N N C C C C C C C C C C C C -0.294271 -0.163234 -0.161022 -0.120850 0.076224 0.083967 0.436566 0.237837 -0.026064 0.453117 -0.243817 -0.011977 -0.141692 -0.162788 0.182201 -0.126209 0.004523 -0.022510 0.00000 -8.43385309e-01 1.01530645e+00 2.56961197e-02 3.05897502e+02 -8.69094640e+00 2.10544148e+02 -7.29661121e-01 -2.11957810e-01 7.15148968e+01 -31.6204 -5.6894 0.0004 0.0007 0.0010 2.6301 5.4456 31.4797 42.5012 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 -31.2929 31.2530 42.4998 56.6857 84.7463 137.0761 187.1042 200.2110 204.3999 225.2414 232.7615 300.0919 304.8503 343.1594 348.1655 355.8712 411.2801 412.1525 476.8220 482.8411 510.4184 521.2102 547.6608 551.8891 596.5684 628.0315 629.5245 643.3563 678.6558 714.1351 719.5917 734.7292 753.2324 777.6115 778.1287 820.1454 836.9359 837.2162 853.3256 918.1257 943.1375 965.2151 985.1200 990.6570 1002.8168 1009.9357 1046.4706 1112.8317 1135.7049 1165.8690 1191.7238 1223.4650 1258.2590 1265.3972 1294.9289 1325.2075 1362.7028 1396.0985 1397.0550 1404.5228 1414.2327 1439.9432 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