Gaussian 09 GINC-KIMIK2132 CBGUSER 000078330 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,8,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s3s4;s1s2s5;s2;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2214.inp" -scrdir="/scratch/" chk=000078330.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078330 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 4 4 5 5 5 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 7 3 7 8 6 5 6 15 16 7 17 18 9 10 11 19 20 21 12 22 13 23 14 24 14 25 26 1.2311 1.3756 1.4014 1.441 1.2943 1.5039 1.4963 1.0954 1.094 1.5093 1.0964 1.095 1.5043 1.3953 1.3953 1.0932 1.0933 1.0933 1.395 1.0857 1.3949 1.0868 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 5 5 5 6 6 15 4 4 4 7 7 17 3 3 4 1 1 2 2 2 10 6 6 6 19 19 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 6 6 15 16 15 16 16 7 17 18 17 18 18 4 9 9 2 5 5 10 11 11 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 121.911 113.4324 124.6547 119.8447 107.2429 111.7178 110.7488 108.1891 110.2873 108.6207 109.7611 111.3572 110.1479 107.901 109.4319 108.1858 123.0488 118.8562 118.0213 126.7285 118.5574 114.6767 120.039 120.0194 119.9416 109.3906 110.7306 109.229 109.0726 109.2303 109.166 120.0313 122.0009 117.9369 120.0299 121.7786 118.1857 119.9903 120.0321 119.9759 119.9962 120.0253 119.9782 120.0106 119.9878 120.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 3 3 8 8 3 3 7 7 2 2 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 17 17 18 18 3 3 3 4 4 4 2 2 11 11 2 2 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 25 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 7 7 7 7 8 8 8 8 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 6 1 5 1 5 10 11 10 11 4 9 7 17 18 7 17 18 7 17 18 3 9 3 9 3 9 1 2 1 2 1 2 19 20 21 19 20 21 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 12.2258 -168.2514 -171.6842 10.5897 8.8481 -168.8781 -149.5274 30.4421 29.9802 -150.0503 1.6707 178.4828 53.498 -65.9196 174.0524 -64.8901 175.6924 55.6643 173.8828 54.4653 -65.5628 -35.2461 147.9167 85.4049 -91.4323 -155.9238 27.2389 137.856 -44.2188 -100.6306 77.2946 16.8689 -165.2059 124.1449 3.9058 -116.3453 -58.8818 -179.1209 60.628 179.9613 2.0252 -0.0082 -177.9443 -179.955 0.9346 0.0146 -179.0958 -0.0025 -179.5385 178.0164 -1.5196 -0.0102 -179.833 179.1318 -0.691 0.0069 -179.9231 179.5432 -0.3868 -0.0006 179.9294 179.8224 -0.2477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5490 LenP2D= 18881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.36D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00326 0.00757 0.01076 0.01181 0.01559 0.01945 0.02048 0.02122 0.02147 0.02156 0.02158 0.02163 0.02167 0.02177 0.02408 0.02920 0.04224 0.04793 0.05710 0.06161 0.07175 0.07327 0.09028 0.09186 0.09343 0.12089 0.15599 0.15913 0.15966 0.16001 0.16005 0.16031 0.16109 0.16213 0.19026 0.20713 0.21859 0.22025 0.23000 0.24267 0.24799 0.25038 0.27254 0.29467 0.31225 0.31857 0.32793 0.34098 0.34219 0.34346 0.34360 0.34383 0.34431 0.34457 0.35071 0.35250 0.35269 0.35321 0.35370 0.36532 0.41571 0.41883 0.42920 0.46018 0.46143 0.46422 0.47586 0.50239 0.66035 0.81592 0.88846 RFO step: Lambda=-1.59268289D-08. 1 2 0.00100449 0.00000045 0.00000028 0.00000006 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 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 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 2.39026 2.71359 2.67519 2.74892 2.48113 2.90727 2.86612 2.09841 2.08562 2.88953 2.09519 2.08085 2.85052 2.68574 2.68531 2.09227 2.08072 2.09244 2.66906 2.05824 2.66403 2.06043 2.66809 2.07094 2.67132 2.07106 2.07004 2.13689 1.96335 2.17684 2.07607 1.89444 1.92503 1.94601 1.90025 1.93414 1.86362 1.95681 1.91786 1.96317 1.87853 1.86938 1.87408 2.14384 2.04541 2.09391 2.16010 2.11617 2.00595 2.12460 2.07464 2.08386 1.93546 1.93129 1.92733 1.90040 1.86504 1.90276 2.08775 2.09596 2.09931 2.09665 2.07807 2.10845 2.11542 2.07172 2.09604 2.10801 2.07844 2.09674 2.07465 2.10431 2.10422 0.35260 -2.90238 3.09184 -0.00276 0.07779 -3.01681 2.94428 -0.18286 -0.31376 2.84228 -0.02254 3.11116 0.86842 -1.21985 2.97654 -1.21205 2.98286 0.89608 3.00374 0.91546 -1.17132 -0.58138 2.56832 1.51458 -1.61891 -2.72389 0.42581 2.57028 -0.61701 -1.60178 1.49412 0.40877 -2.77852 2.05008 -0.06074 -2.16911 -1.09917 3.07320 0.96482 -3.13202 0.02910 -0.00495 -3.12701 3.13400 -0.00283 0.00651 -3.13032 0.00099 -3.14019 3.12301 -0.01817 -0.00412 3.13734 3.13264 -0.00910 0.00145 -3.14068 -3.14056 0.00049 0.00011 -3.14094 -3.14134 0.00080 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00005 0.00001 -0.00001 0.00000 0.00008 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00005 -0.00013 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00003 0.00006 -0.00003 -0.00005 0.00009 -0.00004 -0.00006 0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00007 -0.00011 -0.00001 0.00008 0.00002 0.00011 -0.00091 -0.00094 -0.00093 -0.00096 0.00000 -0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00005 0.00007 0.00003 0.00005 0.00003 0.00005 0.00007 -0.00002 0.00005 -0.00004 0.00004 -0.00005 0.00005 0.00003 0.00004 0.00003 0.00001 0.00002 0.00002 0.00014 0.00006 0.00018 0.00000 0.00006 -0.00003 0.00003 -0.00004 -0.00004 -0.00016 -0.00015 -0.00001 -0.00005 -0.00007 -0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00007 0.00007 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00007 -0.00003 0.00007 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00006 0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00012 -0.00006 -0.00029 -0.00028 -0.00009 -0.00009 -0.00060 -0.00051 -0.00078 -0.00069 0.00001 0.00020 -0.00019 -0.00021 -0.00015 -0.00021 -0.00024 -0.00018 -0.00019 -0.00021 -0.00015 0.00004 -0.00015 0.00009 -0.00010 0.00005 -0.00014 0.00033 0.00032 0.00036 0.00035 0.00031 0.00030 -0.00020 -0.00021 -0.00020 -0.00003 -0.00003 -0.00003 0.00002 -0.00006 -0.00007 -0.00015 -0.00003 -0.00002 0.00006 0.00006 0.00003 0.00002 0.00011 0.00010 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00006 -0.00006 0.00000 -0.00018 0.00005 -0.00001 0.00001 0.00002 0.00006 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00012 0.00005 -0.00019 -0.00001 0.00009 0.00001 -0.00003 -0.00005 -0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00006 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00008 0.00011 -0.00003 -0.00007 -0.00002 0.00009 0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00003 -0.00001 0.00005 -0.00017 -0.00030 -0.00020 -0.00008 0.00002 -0.00151 -0.00146 -0.00171 -0.00165 0.00001 0.00018 -0.00023 -0.00019 -0.00019 -0.00024 -0.00020 -0.00019 -0.00021 -0.00017 -0.00016 0.00009 -0.00008 0.00012 -0.00004 0.00008 -0.00009 0.00040 0.00030 0.00041 0.00031 0.00035 0.00025 -0.00016 -0.00018 -0.00016 0.00000 -0.00002 0.00000 0.00004 0.00008 -0.00001 0.00003 -0.00002 0.00004 0.00003 0.00009 -0.00001 -0.00002 -0.00005 -0.00005 -0.00002 -0.00003 -0.00009 -0.00009 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 2.39026 2.71340 2.67523 2.74890 2.48114 2.90729 2.86618 2.09842 2.08563 2.88954 2.09520 2.08086 2.85049 2.68571 2.68526 2.09229 2.08072 2.09245 2.66904 2.05825 2.66405 2.06046 2.66812 2.07095 2.67132 2.07106 2.07005 2.13701 1.96340 2.17665 2.07607 1.89453 1.92504 1.94597 1.90021 1.93413 1.86361 1.95686 1.91788 1.96319 1.87847 1.86939 1.87405 2.14380 2.04546 2.09389 2.16002 2.11628 2.00592 2.12452 2.07462 2.08395 1.93551 1.93129 1.92732 1.90040 1.86502 1.90275 2.08772 2.09598 2.09932 2.09661 2.07806 2.10850 2.11539 2.07176 2.09603 2.10798 2.07846 2.09675 2.07470 2.10428 2.10421 0.35265 -2.90255 3.09154 -0.00296 0.07771 -3.01680 2.94277 -0.18432 -0.31547 2.84062 -0.02253 3.11133 0.86819 -1.22005 2.97636 -1.21228 2.98266 0.89588 3.00353 0.91529 -1.17149 -0.58129 2.56824 1.51471 -1.61895 -2.72381 0.42572 2.57068 -0.61670 -1.60137 1.49443 0.40912 -2.77827 2.04992 -0.06092 -2.16928 -1.09917 3.07318 0.96482 -3.13198 0.02918 -0.00497 -3.12699 3.13398 -0.00280 0.00654 -3.13023 0.00098 -3.14020 3.12296 -0.01822 -0.00414 3.13731 3.13255 -0.00919 0.00147 -3.14068 -3.14054 0.00050 0.00012 -3.14092 -3.14133 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.004234 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.948116e-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 1 2 2 2 3 4 4 4 4 5 5 5 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 7 3 7 8 6 5 6 15 16 7 17 18 9 10 11 19 20 21 12 22 13 23 14 24 14 25 26 1.2649 1.436 1.4156 1.4547 1.313 1.5385 1.5167 1.1104 1.1037 1.5291 1.1087 1.1011 1.5084 1.4212 1.421 1.1072 1.1011 1.1073 1.4124 1.0892 1.4097 1.0903 1.4119 1.0959 1.4136 1.096 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 2 5 5 5 6 6 15 4 4 4 7 7 17 3 3 4 1 1 2 2 2 10 6 6 6 19 19 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 6 6 15 16 15 16 16 7 17 18 17 18 18 4 9 9 2 5 5 10 11 11 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 122.4346 112.4915 124.724 118.9503 108.5432 110.2962 111.498 108.8765 110.8183 106.7774 112.1172 109.8852 112.4816 107.6321 107.1078 107.3768 122.8329 117.1934 119.9722 123.7646 121.2474 114.9322 121.7303 118.8683 119.3962 110.8936 110.6548 110.428 108.885 106.8591 109.02 119.6195 120.0896 120.2814 120.1295 119.0646 120.8053 121.2049 118.7007 120.0944 120.7801 119.0858 120.1341 118.8689 120.5681 120.563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 3 3 8 8 3 3 7 7 2 2 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 17 17 18 18 3 3 3 4 4 4 2 2 11 11 2 2 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 7 7 7 7 8 8 8 8 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 6 1 5 1 5 10 11 10 11 4 9 7 17 18 7 17 18 7 17 18 3 9 3 9 3 9 1 2 1 2 1 2 19 20 21 19 20 21 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 20.2025 -166.2942 177.1495 -0.1581 4.4568 -172.8508 168.6949 -10.4774 -17.9773 162.8505 -1.2917 178.2561 49.7569 -69.8925 170.5433 -69.4451 170.9055 51.3413 172.1017 52.4523 -67.1119 -33.3105 147.1538 86.7791 -92.7566 -156.0675 24.3969 147.2662 -35.3518 -91.775 85.607 23.4206 -159.1974 117.4609 -3.4799 -124.2811 -62.9778 176.0815 55.2803 -179.4518 1.6675 -0.2838 -179.1646 179.5652 -0.1623 0.3733 -179.3542 0.0568 -179.9194 178.9354 -1.0408 -0.2359 179.7561 179.4868 -0.5212 0.0832 -179.9478 -179.941 0.028 0.0065 -179.9625 -179.9853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,8,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s3s4;s1s2s5;s2;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354373 0.000000 3.581057 1.375572 0.000000 3.497742 2.795738 2.454876 0.000000 2.360032 2.451136 2.776049 1.503902 0.000000 3.984601 2.310691 1.294260 1.496329 2.415538 0.000000 1.231060 1.401449 2.427824 2.464631 1.509260 2.772232 0.000000 2.968421 1.441023 2.354842 4.214381 3.821549 3.554851 2.517404 0.000000 5.488426 3.690292 2.411900 2.572327 3.751652 1.504295 4.274282 4.749095 0.000000 2.948335 2.456888 3.591236 5.173383 4.416893 4.728174 2.999667 1.395267 6.000096 0.000000 4.243377 2.456636 2.763756 4.929680 4.892509 3.986861 3.717775 1.395257 4.865114 2.415953 0.000000 4.214721 3.735084 4.726123 6.503511 5.808226 5.943326 4.374607 2.416803 7.110043 1.394976 2.789813 0.000000 5.203583 3.734824 4.132370 6.311288 6.177563 5.372264 4.894946 2.416702 6.182160 2.789735 1.394891 2.416023 0.000000 5.191806 4.231499 4.942064 6.987651 6.562002 6.210751 5.159144 2.790477 7.187402 2.415917 2.415909 1.394821 1.394814 0.000000 3.609953 3.127429 2.924272 1.095386 2.163504 2.112381 2.771345 4.424847 3.064702 5.423358 5.014840 6.693609 6.367047 7.096840 0.000000 4.399412 3.808692 3.305573 1.094033 2.150444 2.138018 3.423802 5.236420 2.657439 6.171881 5.930306 7.516482 7.319321 8.014649 1.778222 0.000000 2.932922 2.835029 3.025071 2.159825 1.096415 2.720540 2.120674 4.122160 3.881650 4.596095 5.238689 5.974639 6.481894 6.792591 3.078953 2.474412 0.000000 2.481957 3.357946 3.820796 2.143633 1.094991 3.380114 2.139272 4.639930 4.634902 5.070116 5.761588 6.444999 7.001935 7.293570 2.477871 2.525875 1.774971 0.000000 5.924825 4.330222 3.141665 2.829554 3.903741 2.133084 4.716903 5.481615 1.093229 6.626396 5.747844 7.793965 7.062040 7.982746 3.527512 2.520537 3.801857 4.713743 0.000000 5.981827 3.894671 2.519449 3.495964 4.503899 2.150028 4.768032 4.679161 1.093326 5.957385 4.551820 6.921118 5.755747 6.835070 3.970426 3.705117 4.544959 5.479557 1.780912 0.000000 5.936929 4.282418 3.095869 2.839746 4.242613 2.131101 4.784567 5.326742 1.093323 6.635107 5.324706 7.722790 6.630805 7.720744 2.967627 2.851225 4.579971 4.981106 1.782655 1.782022 0.000000 2.445156 2.711982 3.962720 5.128594 4.096742 4.935583 2.762062 2.175063 6.301771 1.085662 3.412788 2.131590 3.874534 3.385210 5.457618 6.061549 4.177847 4.607090 6.794411 6.396143 6.980168 0.000000 4.747070 2.708048 2.511959 4.670340 4.966057 3.576073 4.024661 2.173749 4.203769 3.412669 1.086843 3.876195 2.135201 3.388228 4.686814 5.607918 5.368555 5.875744 5.176599 3.815628 4.540544 4.332621 0.000000 4.679993 4.609167 5.679815 7.315711 6.462824 6.862319 5.042656 3.401116 8.075451 2.154529 3.875857 1.086063 3.400015 2.153792 7.529310 8.307548 6.565972 7.001048 8.701623 7.916358 8.719407 2.447368 4.962216 0.000000 6.199922 4.608852 4.787512 7.009485 7.045333 5.967501 5.830500 3.401059 6.580620 3.875867 2.154439 3.400107 1.086135 2.153869 7.005567 7.988424 7.373346 7.893988 7.511346 6.036062 6.939999 4.960608 2.451814 4.296662 0.000000 6.182940 5.317514 5.998322 8.070232 7.638371 7.271617 6.222573 3.876491 8.197155 3.400037 3.400096 2.153878 2.154019 1.086015 8.158432 9.097925 7.854339 8.350599 9.002012 7.783650 8.716410 4.276427 4.280112 2.480272 2.480560 0.000000 1.3694285 0.4750831 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0.84938 0.86971 0.88598 0.90368 0.91887 0.92125 0.93947 0.96420 0.97419 0.97946 1.01803 1.05300 1.08238 1.09836 1.11034 1.13168 1.14484 1.17589 1.18970 1.20127 1.26913 1.28615 1.31755 1.34127 1.42667 1.47612 1.50963 1.67013 22.29997 22.41234 22.46637 22.55576 22.56739 22.58768 22.63437 22.65247 22.66655 22.69221 22.79854 31.50099 31.53256 41.55297 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 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 -18.74515 -14.07298 -14.03345 -10.00653 -9.95160 -9.94413 -9.91772 -9.91252 -9.90044 -9.89905 -9.89818 -9.89808 -9.89712 -9.89600 -0.98753 -0.94636 -0.81536 -0.77228 -0.74459 -0.69290 -0.67902 -0.66007 -0.61359 -0.59435 -0.55481 -0.53819 -0.49752 -0.46578 -0.45719 -0.43718 -0.41942 -0.41105 -0.40254 -0.39206 -0.38832 -0.37765 -0.37165 -0.36296 -0.35559 -0.34731 -0.32578 -0.32466 -0.31419 -0.30716 -0.29970 -0.24950 -0.23944 -0.22282 -0.20074 -0.19183 -0.06274 -0.03900 -0.02931 0.01071 0.07755 0.08018 0.10197 0.10627 0.11536 0.12597 0.13195 0.14041 0.14529 0.14716 0.15278 0.15964 0.16588 0.17186 0.17277 0.18180 0.19319 0.20383 0.20834 0.22019 0.22759 0.24080 0.25149 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2.748375 4.138519 5.080246 4.237269 5.044340 2.731341 2.181367 6.452902 1.089175 3.443135 2.175456 3.915384 3.444882 5.074670 6.132538 4.770113 4.546642 7.124268 6.599842 6.979852 0.000000 4.858570 2.672325 2.294057 4.776833 4.904376 3.510801 4.060057 2.171042 4.047375 3.437290 1.090333 3.907090 2.179579 3.445424 5.152978 5.627937 5.049951 5.914501 4.772793 3.477761 4.803241 4.339072 0.000000 4.569673 4.672398 5.825270 7.329009 6.621257 6.967993 5.092344 3.435302 8.194357 2.163916 3.912650 1.095896 3.430632 2.178563 7.306796 8.407685 7.049273 7.021490 8.950392 8.056351 8.749276 2.488051 5.002885 0.000000 6.330885 4.640672 4.711780 7.137607 7.078120 5.967778 5.923273 3.440223 6.487371 3.922218 2.165785 3.430680 1.095956 2.180574 7.380656 8.061727 7.248659 7.987535 7.232251 5.797280 7.153298 5.011286 2.500999 4.343955 0.000000 6.241178 5.396136 6.067704 8.171640 7.768464 7.353604 6.330835 3.941887 8.237666 3.452808 3.447967 2.183229 2.184713 1.095420 8.261749 9.216446 8.063427 8.445785 9.022883 7.769751 8.849626 4.349098 4.353124 2.518499 2.520807 0.000000 1.3097227 0.4699103 0.3534191 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5477 LenP2D= 18778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.36D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.953909190705 -609.843721272454 0.110187918252 -610.170747242703 -0.327025970250 -610.232124818370 -0.061377575666 -610.261014979281 -0.028890160912 -610.264756413305 -0.003741434023 -610.264964743402 -0.000208330097 -610.264989670764 -0.000024927362 -610.264993052383 -0.000003381620 -610.264975001025 0.000018051358 -610.264974611685 0.000000389341 -610.264975207735 -0.000000596050 -610.264975249107 -0.000000041372 -610.264975271725 -0.000000022617 -610.264975273871 -0.000000002146 -610.264975273995 -0.000000000125 -610.264975274021 -0.000000000025 -610.264975274011 0.000000000010 -610.264975274 18 6.081437505585e+02 -3.127921447261e+03 1.056262459365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15012753e+00 8.03851973e-01 1.50698848e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.035157499 -0.034763021 -0.012423956 -0.016398033 -0.013254994 -0.003837262 -0.003882554 0.028700303 0.010756210 0.008722599 0.007968126 0.007003916 0.005002730 -0.006145558 -0.002688211 0.017620637 0.014902224 -0.003897048 0.021867316 0.008831849 0.008242700 0.013237758 -0.007968500 -0.002122752 -0.010364236 -0.003437168 0.002534006 -0.002291713 -0.015077698 0.009068243 0.004130450 0.015280942 -0.008017603 -0.004053151 -0.004136879 0.001725081 -0.002804457 0.005309968 -0.001264830 -0.015636733 0.002147129 -0.000477797 0.002005177 -0.002827188 -0.009175707 0.006998455 0.001311850 -0.002011740 0.002763841 0.001148258 0.007285512 -0.003906496 -0.006169727 0.000442405 0.008010567 0.001479682 0.003921263 -0.003020534 0.004199275 0.001252923 0.006546782 0.003674582 -0.005930250 0.005251522 -0.003434090 -0.001144560 0.006729376 0.000536850 0.000993539 -0.003056310 -0.004952581 0.002149010 -0.001529140 0.005674298 -0.002171881 -0.006786354 0.001002066 -0.000211210 0.035157499 0.009770094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.277845557095 -610.277858511168 -0.000012954073 -610.277858538386 -0.000000027218 -610.277858555188 -0.000000016802 -610.277858578442 -0.000000023254 -610.277858580329 -0.000000001887 -610.277858580414 -0.000000000085 -610.277858580422 -0.000000000008 -610.277858580 8 6.072791022937e+02 -3.103784723486e+03 1.044791960274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 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 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 -18.747617 -14.077218 -14.042278 -10.012743 -9.965182 -9.947026 -9.929878 -9.924015 -9.911322 -9.899654 -9.898270 -9.896952 -9.895490 -9.893479 -0.969153 -0.925889 -0.810035 -0.760766 -0.738589 -0.687307 -0.668670 -0.657732 -0.614680 -0.587101 -0.547328 -0.527654 -0.487881 -0.463378 -0.452879 -0.435591 -0.418740 -0.404770 -0.394897 -0.391783 -0.381886 -0.376153 -0.371206 -0.362604 -0.354324 -0.349303 -0.331942 -0.315424 -0.312381 -0.299422 -0.295039 -0.251903 -0.241410 -0.217887 -0.204870 -0.190206 -0.070150 -0.044541 -0.027317 0.002461 0.060452 0.074663 0.089044 0.104805 0.111746 0.113963 0.120021 0.134492 0.139407 0.141590 0.148320 0.155043 0.158901 0.166450 0.174615 0.178638 0.190653 0.196497 0.200186 0.210132 0.233035 0.236983 0.245376 0.256319 0.260105 0.273279 0.288474 0.290718 0.292616 0.302633 0.316980 0.326236 0.335217 0.340275 0.345701 0.361298 0.367189 0.373759 0.376503 0.392828 0.396160 0.403384 0.411943 0.419391 0.422942 0.433008 0.446210 0.447349 0.470362 0.475749 0.483679 0.493884 0.497762 0.527807 0.557288 0.596821 0.604867 0.622310 0.630199 0.641888 0.657096 0.665584 0.681829 0.698688 0.723579 0.749049 0.796260 0.821137 0.824869 0.862757 0.882741 0.911892 0.917858 0.927574 0.944985 0.975653 0.982427 1.007617 1.022944 1.059904 1.065122 1.082229 1.095991 1.117450 1.141468 1.156873 1.186752 1.229708 1.266942 1.302467 1.318056 1.374986 1.444758 1.460059 1.496660 1.688061 22.302030 22.397801 22.452353 22.565007 22.568245 22.582351 22.619916 22.642698 22.645173 22.690332 22.780417 31.500472 31.507136 41.548889 29.117089 22.046144 22.045924 15.957440 15.955781 15.957006 15.956311 15.955536 15.955571 15.955780 15.955707 15.956081 15.954422 15.954429 2.252422 2.306759 1.863688 1.585901 1.610769 1.545971 1.611347 1.655977 1.545846 1.607712 1.578177 1.604879 1.322399 1.196921 1.233994 1.219875 1.436092 1.353993 1.082229 1.442061 1.387699 1.515923 1.274605 1.224602 1.218444 1.670189 1.416730 1.337482 1.249459 1.628146 1.399353 1.767493 1.677787 1.159728 2.290144 1.641532 1.883844 1.658764 1.412381 1.919607 2.205661 1.240687 1.599775 1.381429 1.608828 1.508719 1.331500 1.100603 1.255652 1.215872 1.143256 1.256928 1.452634 1.330653 1.391605 1.294994 1.302378 1.530560 1.304507 1.952096 1.126546 1.211279 1.299153 1.318156 1.380654 1.280613 1.329122 1.409289 1.743456 1.450488 1.466770 1.560123 1.614434 2.336438 1.559278 1.943338 1.619902 1.558570 1.798885 1.835819 1.848091 1.586881 1.918668 1.949089 2.063585 2.061919 1.629317 2.500015 2.142914 2.102311 2.152826 2.741901 2.027664 2.878783 2.099241 2.173968 2.342717 2.533107 2.182045 2.675959 2.029100 1.983665 2.483925 2.299223 2.458588 2.458802 2.645583 2.626666 2.401402 2.895351 2.939733 2.934176 2.940297 2.915490 2.894147 2.833961 2.892450 2.836264 2.865612 2.633502 2.872237 2.774154 2.764100 2.735231 2.683795 2.683322 2.674917 2.606879 2.617863 2.677335 2.850994 2.863417 3.831360 3.931136 3.237928 5.098754 57.409711 57.415768 57.410612 57.408104 57.407189 57.404610 57.382316 57.387686 57.382645 57.396421 57.381442 80.072659 80.065040 105.844814 6.072791022937D+02 PT2188.200S 2017-06-13T11:37:23.000+02:00 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.199532 -0.293356 0.002219 -0.519290 -0.545609 0.164935 0.147385 0.509103 -0.774891 -0.352929 -0.388013 -0.237605 -0.221525 -0.248844 0.251872 0.246857 0.246696 0.266795 0.226680 0.255242 0.233429 0.270124 0.263945 0.232802 0.231337 0.232174 0.00000 -9.94703 -9.92988 -9.92402 -9.91132 -9.89965 -9.89827 -9.89695 -9.89549 -9.89348 -0.96915 -0.92589 -0.81003 -0.76077 -0.73859 -0.68731 -0.66867 -0.65773 -0.61468 -0.58710 -0.54733 -0.52765 -0.48788 -0.46338 -0.45288 -0.43559 -0.41874 -0.40477 -0.39490 -0.39178 -0.38189 -0.37615 -0.37121 -0.36260 -0.35432 -0.34930 -0.33194 -0.31542 -0.31238 -0.29942 -0.29504 -0.25190 -0.24141 -0.21789 -0.20487 -0.19021 -0.07015 -0.04454 -0.02732 0.00246 0.06045 0.07466 0.08904 0.10480 0.11175 0.11396 0.12002 0.13449 0.13941 0.14159 0.14832 0.15504 0.15890 0.16645 0.17462 0.17864 0.19065 0.19650 0.20019 0.21013 0.23304 0.23698 0.24538 0.25632 0.26010 0.27328 0.28847 0.29072 0.29262 0.30263 0.31698 0.32624 0.33522 0.34027 0.34570 0.36130 0.36719 0.37376 0.37650 0.39283 0.39616 0.40338 0.41194 0.41939 0.42294 0.43301 0.44621 0.44735 0.47036 0.47575 0.48368 0.49388 0.49776 0.52781 0.55729 0.59682 0.60487 0.62231 0.63020 0.64189 0.65710 0.66558 0.68183 0.69869 0.72358 0.74905 0.79626 0.82114 0.82487 0.86276 0.88274 0.91189 0.91786 0.92757 0.94499 0.97565 0.98243 1.00762 1.02294 1.05990 1.06512 1.08223 1.09599 1.11745 1.14147 1.15687 1.18675 1.22971 1.26694 1.30247 1.31806 1.37499 1.44476 1.46006 1.49666 1.68806 22.30203 22.39780 22.45235 22.56501 22.56824 22.58235 22.61992 22.64270 22.64517 22.69033 22.78042 31.50047 31.50714 41.54889 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 1.13253 0.85917 0.97447 0.86081 1.26742 1.08593 1.02235 0.38706 0.27283 0.38261 1.15928 0.83092 0.82670 0.77122 0.95802 0.91897 1.16178 0.16716 0.06219 0.42960 1.15997 0.83000 0.90586 0.78364 0.99736 0.96277 0.89289 0.04327 0.15876 0.28837 1.17422 0.81424 0.72286 0.64481 0.91535 0.86419 0.91306 0.21069 0.05831 0.18788 1.17422 0.81419 0.72293 0.66176 0.85663 0.92430 0.91198 0.09178 0.18868 0.17881 1.17445 0.81416 0.77307 0.34726 0.87143 0.91989 0.74715 -0.00712 -0.03055 0.18476 1.17454 0.81411 0.79009 0.26179 0.90921 0.82675 0.74106 0.06077 0.07277 0.16363 1.17441 0.81409 0.76545 0.32107 0.78869 0.95524 0.82072 -0.11163 -0.13598 0.20482 1.17419 0.81432 0.72607 0.72425 0.92910 0.88343 0.92296 0.23275 0.16173 0.20871 1.17436 0.81408 0.75294 0.54796 0.91216 0.95037 0.76030 0.01910 0.17570 0.23594 1.17435 0.81408 0.75188 0.54591 0.93637 0.91978 0.76745 0.05478 0.16654 0.24188 1.17442 0.81412 0.75512 0.53260 0.92159 0.92548 0.75703 0.04428 0.05611 0.24765 1.17441 0.81413 0.75437 0.52825 0.91420 0.93213 0.75889 -0.02085 0.10969 0.24645 1.17441 0.81417 0.75480 0.52891 0.93528 0.90761 0.76376 0.14467 -0.01757 0.24372 0.50526 0.24857 0.51072 0.24651 0.50608 0.24981 0.50811 0.22700 0.50593 0.26334 0.50646 0.23878 0.50618 0.26018 0.50736 0.19079 0.51131 0.20666 0.51602 0.25985 0.51639 0.26080 0.51606 0.25761 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.245181 -0.285844 -0.022873 -0.505619 -0.525295 0.205508 0.185268 0.403115 -0.777521 -0.342912 -0.373032 -0.228390 -0.211681 -0.249762 0.246167 0.242766 0.244107 0.264896 0.230727 0.254751 0.233643 0.301853 0.282035 0.224127 0.222816 0.226329 0.00000 1.50675992e+00 8.93079656e-01 -2.49001782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8298 2.2700 -0.6329 4.4967 -61.8735 -85.5557 -84.4938 1.0192 0.2222 2.2127 15.4342 -8.2481 -7.1861 1.0192 0.2222 2.2127 4.8988 29.7270 -13.8656 -7.9617 0.8019 -7.6012 10.8651 -4.2215 -10.4484 -4.4140 -2663.7716 -1083.8561 -141.9005 -10.4907 13.1963 -11.7981 58.0306 -4.3279 30.5673 -599.1768 -544.1928 -206.9333 16.7062 -4.2826 -3.9682 0 -610.2778586 8.404E-9 1.254E-5 11.4749382,-6.1322249,-5.3427133,0.7577752,0.1652178,1.6450993 C01 [X(C11H12N2O1)] 1.5067599 0.8930797 -0.2490018 @ -0.000027437 0.000002618 0.000004379 0.000027966 0.000065628 0.000002451 -0.000040440 -0.000035657 0.000002395 -0.000001339 -0.000005478 0.000009719 -0.000000755 0.000001378 -0.000005050 0.000012604 0.000020198 -0.000020894 0.000010956 -0.000023690 0.000000927 -0.000017735 -0.000008673 -0.000004995 -0.000007427 -0.000014900 0.000012028 0.000008623 0.000000371 0.000012316 0.000004969 -0.000003071 -0.000003876 0.000004143 -0.000004579 -0.000000900 -0.000002827 0.000003649 -0.000001413 0.000005857 0.000006296 -0.000000247 0.000000839 -0.000002208 -0.000002943 0.000001245 -0.000004031 0.000001855 -0.000001099 -0.000001828 0.000004695 -0.000003078 -0.000004025 0.000001900 0.000007757 0.000002100 -0.000000803 0.000000758 -0.000000611 -0.000001492 0.000003792 -0.000002738 -0.000002627 0.000005226 -0.000001932 -0.000005440 0.000009119 0.000002859 0.000001127 -0.000003006 0.000002138 0.000000731 0.000001303 0.000003834 -0.000001939 -0.000000014 0.000002353 -0.000001902 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,8,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s3s4;s1s2s5;s2;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000078330 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,8,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s3s4;s1s2s5;s2;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3503.inp" -scrdir="/scratch/" chk=000078330-Freq.chk nprocshared=8 mem=31GB #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 000078330 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000063 0.000023 0.019325 0.005790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.251044e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.4358193359 164 384 164 50 50 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 26 26 26 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,8,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s3s4;s1s2s5;s2;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365234 0.000000 3.669522 1.435969 0.000000 3.665494 2.830572 2.486678 0.000000 2.438139 2.483367 2.835768 1.538462 0.000000 4.121365 2.368775 1.312959 1.516685 2.480184 0.000000 1.264871 1.415647 2.499324 2.544861 1.529076 2.860817 0.000000 2.952058 1.454663 2.403377 4.259603 3.871330 3.610118 2.542861 0.000000 5.624886 3.745016 2.410267 2.619463 3.827852 1.508431 4.361622 4.793582 0.000000 2.826072 2.512080 3.733260 5.192616 4.545711 4.832170 3.031584 1.421232 6.117119 0.000000 4.338755 2.476138 2.701515 5.039592 4.919432 4.004331 3.788785 1.421003 4.822506 2.453926 0.000000 4.158781 3.794189 4.840639 6.541408 5.945447 6.035230 4.435720 2.449287 7.199198 1.412404 2.816815 0.000000 5.296050 3.772275 4.106083 6.421674 6.233277 5.401519 4.980167 2.453104 6.147424 2.826314 1.409745 2.432885 0.000000 5.238053 4.300745 5.006959 7.081060 6.680385 6.288705 5.255791 2.846469 7.229203 2.460626 2.454642 1.411894 1.413599 0.000000 3.842725 3.165398 2.981210 1.110430 2.187485 2.150150 2.881328 4.472400 3.139732 5.259247 5.316524 6.585155 6.630920 7.192081 0.000000 4.564226 3.864733 3.351185 1.103665 2.197596 2.169850 3.505177 5.302316 2.721288 6.265030 6.003037 7.616066 7.403526 8.125906 1.777258 0.000000 2.951667 2.935381 3.125384 2.180942 1.108728 2.806052 2.143454 4.247294 3.961203 4.997663 5.157043 6.342670 6.467426 6.989207 3.099951 2.493827 0.000000 2.546389 3.358972 3.877810 2.207928 1.101138 3.457152 2.131005 4.650989 4.743588 5.075934 5.827512 6.483160 7.081799 7.376052 2.508712 2.620189 1.780735 0.000000 6.063088 4.390411 3.132800 2.939753 4.022862 2.166208 4.813246 5.520110 1.107184 6.840374 5.575532 7.960025 6.912982 8.008206 3.671528 2.674358 3.895068 4.892653 0.000000 6.080616 3.935977 2.501508 3.540509 4.589629 2.158571 4.840517 4.698057 1.101068 6.089348 4.403561 7.007860 5.619667 6.826369 4.018090 3.784505 4.671835 5.585560 1.796488 0.000000 6.163251 4.397863 3.167056 2.878587 4.319567 2.160405 4.931141 5.449704 1.107274 6.701119 5.528081 7.787942 6.814290 7.853530 3.054004 2.850074 4.637558 5.084193 1.778485 1.798072 0.000000 2.126270 2.748375 4.138520 5.080246 4.237270 5.044340 2.731341 2.181367 6.452902 1.089175 3.443136 2.175456 3.915384 3.444882 5.074670 6.132538 4.770114 4.546642 7.124269 6.599842 6.979851 0.000000 4.858571 2.672326 2.294058 4.776833 4.904376 3.510801 4.060057 2.171043 4.047375 3.437289 1.090332 3.907089 2.179579 3.445424 5.152978 5.627938 5.049951 5.914501 4.772793 3.477761 4.803241 4.339072 0.000000 4.569674 4.672399 5.825270 7.329009 6.621258 6.967993 5.092344 3.435302 8.194357 2.163917 3.912651 1.095897 3.430631 2.178563 7.306796 8.407686 7.049273 7.021490 8.950392 8.056352 8.749276 2.488051 5.002885 0.000000 6.330885 4.640672 4.711780 7.137606 7.078120 5.967778 5.923273 3.440224 6.487370 3.922218 2.165785 3.430680 1.095956 2.180574 7.380656 8.061728 7.248659 7.987534 7.232251 5.797280 7.153297 5.011286 2.500998 4.343955 0.000000 6.241178 5.396136 6.067704 8.171640 7.768464 7.353604 6.330834 3.941887 8.237665 3.452808 3.447967 2.183229 2.184712 1.095419 8.261748 9.216446 8.063427 8.445784 9.022883 7.769750 8.849625 4.349097 4.353124 2.518499 2.520807 0.000000 C11H12N2O 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,8,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s3s4;s1s2s5;s2;s6;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3097228 0.4699103 0.3534191 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= 5886 NPrTT= 30220 LenC2= 5477 LenP2D= 18778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.36D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.975168586598 -609.795427134419 0.179741452180 -610.168524461942 -0.373097327523 -610.247864202169 -0.079339740227 -610.273454319057 -0.025590116889 -610.277476292377 -0.004021973320 -610.277808421904 -0.000332129527 -610.277842743467 -0.000034321563 -610.277853086538 -0.000010343071 -610.277866388266 -0.000013301727 -610.277865815983 0.000000572283 -610.277866579744 -0.000000763761 -610.277866618869 -0.000000039126 -610.277866641884 -0.000000023014 -610.277866644800 -0.000000002916 -610.277866644930 -0.000000000131 -610.277866644947 -0.000000000017 -610.277866644953 -0.000000000006 -610.277866645 18 6.072790639164e+02 -3.103784759700e+03 1.044792009802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 3.68D+02 1.19D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.17D+02 2.06D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 5.04D-01 7.56D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 2.10D-04 1.44D-03. 54 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 2.93D-08 1.45D-05. 6 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 2.22D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 7.10D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.891 -1.728 143.003 -0.630 5.228 69.883 340.532 -8.781 302.142 -0.512 16.870 114.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT827.100S 2017-06-13T11:39:26.000+02:00 -18.74761 -14.07721 -14.04228 -10.01274 -9.96518 -9.94703 -9.92988 -9.92402 -9.91132 -9.89965 -9.89827 -9.89695 -9.89549 -9.89348 -0.96915 -0.92589 -0.81003 -0.76077 -0.73859 -0.68731 -0.66867 -0.65773 -0.61468 -0.58710 -0.54733 -0.52765 -0.48788 -0.46338 -0.45288 -0.43559 -0.41874 -0.40477 -0.39490 -0.39178 -0.38188 -0.37615 -0.37121 -0.36260 -0.35432 -0.34930 -0.33194 -0.31542 -0.31238 -0.29942 -0.29504 -0.25190 -0.24141 -0.21788 -0.20487 -0.19021 -0.07015 -0.04454 -0.02732 0.00246 0.06045 0.07466 0.08904 0.10480 0.11174 0.11396 0.12002 0.13450 0.13941 0.14158 0.14832 0.15504 0.15890 0.16645 0.17461 0.17862 0.19065 0.19650 0.20018 0.21013 0.23304 0.23698 0.24537 0.25633 0.26009 0.27329 0.28847 0.29073 0.29262 0.30264 0.31697 0.32622 0.33520 0.34027 0.34571 0.36130 0.36717 0.37377 0.37651 0.39284 0.39617 0.40338 0.41191 0.41937 0.42293 0.43299 0.44620 0.44734 0.47035 0.47575 0.48367 0.49389 0.49776 0.52781 0.55728 0.59682 0.60487 0.62230 0.63017 0.64189 0.65709 0.66559 0.68183 0.69869 0.72358 0.74905 0.79627 0.82114 0.82489 0.86276 0.88274 0.91189 0.91786 0.92758 0.94499 0.97566 0.98243 1.00762 1.02294 1.05990 1.06510 1.08223 1.09600 1.11746 1.14148 1.15688 1.18676 1.22971 1.26696 1.30246 1.31806 1.37499 1.44476 1.46005 1.49666 1.68806 22.30203 22.39780 22.45235 22.56500 22.56825 22.58235 22.61992 22.64270 22.64517 22.69033 22.78042 31.50048 31.50714 41.54889 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.245176 -0.285808 -0.022908 -0.505627 -0.525391 0.205563 0.185254 0.403124 -0.777547 -0.342904 -0.373071 -0.228427 -0.211658 -0.249763 0.246170 0.242776 0.244137 0.264920 0.230740 0.254764 0.233642 0.301843 0.282067 0.224134 0.222815 0.226331 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 O N N C C C C C C C C C C C -0.245176 -0.285808 -0.022908 -0.016681 -0.016334 0.205563 0.185254 0.403124 -0.058401 -0.041061 -0.091005 -0.004293 0.011157 -0.023431 0.00000 1.52781691e+00 -8.72985125e-01 1.83091460e-01 1.97891066e+02 -1.72774486e+00 1.43002840e+02 -6.29754744e-01 5.22814448e+00 6.98834109e+01 -6.1183 -2.4219 -0.0008 -0.0003 0.0004 2.0585 18.5900 58.6512 101.5422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2861 58.6282 101.5353 144.6498 173.9389 182.6775 230.2951 293.0638 319.7668 372.9302 376.4797 408.8150 426.8912 455.1877 508.3794 531.4979 566.1000 609.3368 620.6059 669.8689 697.4930 730.2298 770.4053 785.3759 829.4612 851.1211 930.1296 948.1110 971.5324 984.2185 985.9149 987.5283 996.3370 1029.7112 1039.4999 1054.1132 1074.6988 1100.1175 1148.1028 1153.0128 1170.9470 1189.2528 1223.5180 1253.7197 1293.5610 1311.9269 1323.6124 1364.1147 1381.4962 1393.5182 1442.3766 1447.3297 1450.3830 1454.8308 1461.9233 1477.7807 1585.2952 1598.5819 1608.7376 1621.4602 2970.2834 2974.3281 2991.2438 3046.9819 3059.7775 3097.2320 3115.2030 3126.5667 3138.4658 3160.1436 3201.1375 3213.0016 4.0615 3.6664 4.6138 2.6061 2.4679 1.3005 3.0402 4.4975 4.1887 5.3545 3.7867 2.9478 2.5562 5.6299 3.1576 5.0204 4.1278 5.4396 5.6916 5.1615 2.0709 3.8297 1.6886 2.5292 3.4335 1.2465 1.4285 2.1264 1.7051 1.6640 3.8548 2.7821 1.3493 2.1460 1.8036 1.8104 2.3001 1.9104 2.7865 1.2518 1.0574 1.1718 1.7273 2.3211 2.5813 1.5815 1.4263 2.0806 9.8153 1.3188 2.2775 1.0979 1.0946 1.0841 1.0522 2.2462 6.4838 9.5372 6.3645 6.7697 1.0589 1.0464 1.0658 1.0969 1.0948 1.0951 1.0981 1.0852 1.0913 1.0988 1.0931 1.0940 0.0008 0.0074 0.0280 0.0321 0.0440 0.0256 0.0950 0.2276 0.2523 0.4388 0.3162 0.2903 0.2745 0.6873 0.4808 0.8356 0.7794 1.1900 1.2916 1.3646 0.5936 1.2032 0.5905 0.9192 1.3918 0.5320 0.7282 1.1262 0.9482 0.9497 2.2077 1.5985 0.7892 1.3406 1.1483 1.1852 1.5652 1.3622 2.1641 0.9805 0.8542 0.9765 1.5235 2.1495 2.5449 1.6038 1.4723 2.2811 11.0370 1.5088 2.7916 1.3550 1.3567 1.3518 1.3250 2.8901 9.6007 14.3595 9.7048 10.4865 5.5044 5.4543 5.6187 6.0000 6.0390 6.1894 6.2787 6.2505 6.3331 6.4651 6.5994 6.6542 0.5062 6.7835 0.4986 0.3730 2.3712 1.1300 1.0401 2.1596 8.3281 2.1727 3.0633 0.2553 4.4420 4.4928 10.2475 14.8238 6.5735 3.0593 1.2356 6.9549 40.8555 22.8290 76.0088 0.0104 3.0983 0.2465 9.2620 4.7467 8.4436 0.2240 6.2105 23.7913 3.1910 10.3522 19.7695 4.7289 13.2352 36.6185 44.9474 2.1899 0.9396 14.3223 40.0374 47.7267 169.8046 1.5098 9.4077 5.4322 0.9140 21.1336 7.2609 15.4745 21.5839 17.0347 11.7149 125.6398 17.9785 187.2770 54.7564 11.1688 6.5003 36.5373 16.4541 15.1519 26.9897 7.8430 11.6574 0.2004 26.1755 35.6093 2.6372 6.7557 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.03 0.15 0.00 0.01 -0.01 0.00 0.01 -0.06 0.01 -0.03 0.00 0.01 0.01 0.07 0.00 -0.01 -0.06 0.01 0.01 0.08 0.00 0.01 -0.01 -0.01 -0.01 -0.13 -0.03 0.05 -0.23 0.02 -0.04 0.21 -0.03 0.03 -0.23 0.02 -0.06 0.21 -0.01 -0.02 -0.01 0.02 -0.08 0.01 0.01 -0.02 -0.01 0.00 0.07 0.06 0.01 0.00 0.11 -0.01 0.03 -0.13 -0.02 0.00 -0.17 -0.01 -0.06 -0.14 -0.05 0.08 -0.39 0.03 -0.07 0.37 -0.05 0.06 -0.40 0.04 -0.10 0.39 0.00 -0.03 0.00 0.01 0.00 0.21 0.00 0.00 0.08 0.00 0.00 0.14 0.09 0.03 -0.24 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