Gaussian 09 GINC-KIMIK2034 CBGUSER 000239236 EM64L-G09RevD.01 5-Feb-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 170.10449999999997 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,12.1,13.1/rA:26O1O1NN2NCCCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s3s6;s7;s8;s2s3s4;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31895.inp" -scrdir="/scratch/" chk=000239236.chk nprocshared=4 mem=7GB #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 000239236 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 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 10 13 10 13 24 9 13 9 25 26 7 8 9 10 11 14 15 12 16 17 18 19 20 21 22 23 1.2139 1.2051 1.4057 1.4568 1.031 1.3292 1.4063 1.3754 1.0026 1.0126 1.5486 1.5486 1.5325 1.5459 1.5231 1.1146 1.1062 1.5231 1.1062 1.1146 1.0987 1.0969 1.0979 1.0969 1.0987 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 9 9 9 25 7 7 7 8 8 9 6 6 6 11 11 14 6 6 6 12 12 16 4 4 5 1 1 3 7 7 7 18 18 19 8 8 8 21 21 22 2 2 3 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 24 24 13 25 26 26 8 9 10 9 10 10 11 14 15 14 15 15 12 16 17 16 17 17 5 6 6 3 6 6 18 19 20 19 20 20 21 22 23 22 23 23 3 4 4 125.501 117.4214 117.0776 122.4885 122.0393 120.0004 117.9601 110.5268 110.2963 106.7519 110.301 106.7524 112.1077 113.0025 108.3098 110.0983 109.4358 110.1543 105.5506 112.9998 110.0992 108.3119 110.1502 109.4373 105.5534 116.5266 125.5089 117.9645 120.0979 122.2246 117.6775 112.0275 112.7336 110.9183 107.1842 106.5589 107.0756 112.73 112.0286 110.9191 107.1874 107.076 106.5569 117.9654 125.3183 116.7164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 24 24 10 10 24 24 13 13 9 9 25 25 26 26 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 9 9 13 13 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 1 6 1 6 2 4 2 4 5 6 2 3 4 6 4 6 11 14 15 11 14 15 11 14 15 12 16 17 12 16 17 12 16 17 4 5 4 5 4 5 1 3 1 3 1 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -179.9885 0.0036 0.0119 -179.996 -179.9975 0.0024 0.0021 -179.998 -179.9554 0.0163 179.9875 -0.0123 -179.8943 0.1318 -0.0584 179.9677 -176.1611 62.4227 -52.5244 -53.9206 -175.3369 69.716 68.1097 -53.3065 -168.2536 176.1698 52.5397 -62.4124 53.9321 -69.698 175.3499 -68.1013 168.2686 53.3165 118.8024 -61.2263 -118.8242 61.1471 -0.0091 179.9622 59.1095 -120.8825 -59.1211 120.887 179.9912 -0.0008 -59.5827 61.4198 -178.5152 61.1954 -177.8021 -57.7371 176.8115 -62.186 57.879 -61.3882 59.6167 178.5481 62.2138 -176.7814 -57.85 177.8319 -61.1633 57.7681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5460 NPrTT= 27807 LenC2= 5258 LenP2D= 18509. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 156 RedAO= T EigKep= 2.22D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00375 0.00417 0.00451 0.00465 0.00833 0.01108 0.01227 0.01283 0.01738 0.02014 0.02017 0.03355 0.03523 0.04694 0.04793 0.05067 0.05159 0.05459 0.05465 0.05657 0.05659 0.06415 0.07656 0.08613 0.08632 0.12390 0.12413 0.13492 0.15287 0.15618 0.16000 0.16000 0.16000 0.16003 0.16025 0.16061 0.16207 0.17264 0.20455 0.21964 0.22387 0.24429 0.24841 0.25009 0.26134 0.27516 0.27734 0.28242 0.28790 0.30079 0.31355 0.32100 0.32124 0.32950 0.33006 0.33827 0.33869 0.33911 0.33978 0.34030 0.34569 0.34922 0.42490 0.43028 0.43217 0.45500 0.47593 0.50218 0.56112 0.79272 0.99247 RFO step: Lambda=-1.01804512D-07. 1 2 0.00086493 0.00000093 0.00000114 0.00000052 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 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 D64 2.38718 2.37468 2.62692 2.72198 1.93913 2.51329 2.64540 2.58875 1.92102 1.92856 2.96798 2.96969 2.90195 2.91846 2.91399 2.08930 2.09505 2.91426 2.09507 2.08933 2.08777 2.08864 2.08699 2.08866 2.08781 2.08695 2.21664 2.04981 2.01674 2.09864 2.13505 2.05443 2.09371 1.90505 1.93492 1.87277 1.93165 1.87186 1.94537 1.99932 1.85581 1.89890 1.91860 1.91986 1.86586 1.99915 1.89781 1.85635 1.92057 1.91856 1.86591 2.03133 2.21759 2.03427 2.12657 2.11932 2.03729 1.94215 1.95274 1.92388 1.88590 1.87458 1.88172 1.95270 1.94245 1.92393 1.88545 1.88141 1.87502 2.06805 2.16435 2.05079 -3.13924 0.00540 0.00037 -3.13818 -3.14087 0.00192 0.00267 -3.13772 3.14051 -0.00284 3.13945 -0.00341 -3.14072 0.00244 0.00056 -3.13946 -3.11142 1.04906 -0.95501 -0.97926 -3.10197 1.17715 1.14875 -0.97396 -2.97802 3.10455 0.94817 -1.05570 0.97043 -1.18595 3.09336 -1.15504 2.97177 0.96789 2.09453 -1.04883 -2.07210 1.06774 0.00956 -3.13380 1.01319 -2.13144 -1.03168 2.10688 3.13465 -0.00997 -1.06383 1.04777 3.14147 1.02415 3.13574 -1.05374 3.07421 -1.09738 0.99632 -1.05014 1.06107 3.13972 1.09400 -3.07798 -0.99933 -3.13867 -1.02745 1.05120 -0.00008 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00000 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00004 -0.00006 -0.00005 0.00002 -0.00007 0.00000 0.00005 0.00001 0.00003 0.00005 0.00001 0.00012 0.00005 0.00003 -0.00001 0.00002 0.00005 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00012 -0.00008 -0.00004 -0.00004 0.00000 -0.00007 0.00007 -0.00001 0.00002 -0.00003 0.00011 0.00000 -0.00009 0.00008 -0.00004 -0.00006 0.00004 -0.00006 0.00003 0.00005 -0.00001 -0.00004 -0.00004 0.00002 0.00001 0.00004 0.00009 -0.00013 -0.00001 0.00005 -0.00003 0.00000 -0.00006 -0.00006 0.00001 0.00005 0.00006 -0.00006 -0.00003 -0.00003 0.00002 0.00006 0.00005 -0.00001 0.00005 -0.00005 0.00011 -0.00015 0.00012 -0.00014 0.00003 -0.00003 0.00003 -0.00004 0.00000 0.00008 0.00000 0.00007 0.00002 -0.00006 0.00001 -0.00006 0.00003 -0.00004 -0.00003 0.00018 0.00010 0.00011 0.00006 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00009 -0.00007 -0.00006 -0.00004 -0.00002 -0.00001 -0.00034 -0.00026 -0.00027 -0.00019 -0.00025 -0.00017 0.00005 0.00032 0.00008 0.00035 0.00000 0.00026 0.00034 0.00031 0.00032 0.00038 0.00035 0.00035 0.00041 0.00038 0.00039 -0.00026 -0.00030 -0.00027 -0.00026 -0.00030 -0.00028 -0.00026 -0.00030 -0.00028 -0.00027 -0.00016 0.00018 0.00022 -0.00004 0.00010 0.00001 -0.00018 0.00008 -0.00001 -0.00012 0.00015 -0.00024 0.00000 -0.00007 0.00001 0.00000 -0.00012 -0.00001 0.00001 0.00005 0.00006 0.00006 0.00006 0.00005 0.00007 -0.00012 0.00002 0.00010 0.00009 0.00011 0.00005 -0.00017 -0.00002 0.00020 0.00009 -0.00034 -0.00017 0.00024 -0.00016 0.00012 0.00016 -0.00007 0.00014 -0.00019 -0.00001 -0.00011 0.00010 0.00007 -0.00001 -0.00004 -0.00012 -0.00015 0.00027 0.00013 -0.00004 -0.00008 -0.00011 0.00015 0.00016 -0.00004 -0.00006 -0.00013 0.00017 0.00002 0.00006 -0.00005 -0.00014 -0.00008 0.00001 -0.00003 0.00002 0.00279 -0.00119 0.00254 -0.00144 0.00065 0.00113 0.00090 0.00138 -0.00049 -0.00058 0.00032 -0.00018 0.00022 0.00030 0.00011 0.00019 0.00072 0.00083 0.00091 0.00041 0.00052 0.00060 0.00088 0.00099 0.00107 -0.00040 -0.00041 -0.00035 -0.00042 -0.00043 -0.00037 -0.00040 -0.00041 -0.00035 0.00088 0.00079 0.00076 0.00067 0.00048 0.00039 -0.00404 -0.00008 -0.00398 -0.00001 -0.00359 0.00037 -0.00110 -0.00111 -0.00107 -0.00111 -0.00112 -0.00108 -0.00129 -0.00131 -0.00126 0.00086 0.00094 0.00089 0.00077 0.00084 0.00080 0.00075 0.00083 0.00078 -0.00018 -0.00011 0.00011 0.00017 -0.00002 0.00003 0.00000 -0.00013 0.00009 0.00002 -0.00007 0.00016 -0.00012 0.00006 -0.00004 -0.00001 0.00002 -0.00008 0.00001 -0.00002 0.00007 0.00008 0.00007 0.00008 0.00006 0.00007 0.00000 -0.00005 0.00006 0.00005 0.00011 -0.00002 -0.00010 -0.00003 0.00022 0.00005 -0.00023 -0.00017 0.00015 -0.00009 0.00008 0.00010 -0.00003 0.00008 -0.00015 0.00005 -0.00012 0.00006 0.00004 0.00001 -0.00003 -0.00008 -0.00006 0.00014 0.00011 0.00001 -0.00011 -0.00011 0.00010 0.00011 -0.00002 -0.00001 -0.00007 0.00010 0.00000 0.00003 -0.00003 -0.00008 -0.00003 0.00000 0.00002 -0.00002 0.00291 -0.00134 0.00266 -0.00158 0.00068 0.00110 0.00092 0.00134 -0.00048 -0.00049 0.00032 -0.00011 0.00024 0.00024 0.00012 0.00013 0.00075 0.00078 0.00087 0.00059 0.00062 0.00071 0.00094 0.00097 0.00106 -0.00040 -0.00039 -0.00032 -0.00051 -0.00049 -0.00042 -0.00045 -0.00043 -0.00037 0.00053 0.00053 0.00049 0.00048 0.00023 0.00022 -0.00398 0.00024 -0.00389 0.00033 -0.00359 0.00063 -0.00076 -0.00080 -0.00075 -0.00073 -0.00077 -0.00072 -0.00089 -0.00093 -0.00088 0.00061 0.00064 0.00062 0.00051 0.00054 0.00052 0.00049 0.00053 0.00051 2.38700 2.37457 2.62703 2.72215 1.93911 2.51332 2.64541 2.58862 1.92111 1.92858 2.96791 2.96984 2.90183 2.91852 2.91395 2.08929 2.09507 2.91418 2.09508 2.08932 2.08784 2.08873 2.08706 2.08873 2.08787 2.08702 2.21663 2.04976 2.01679 2.09869 2.13516 2.05441 2.09361 1.90502 1.93514 1.87282 1.93143 1.87169 1.94552 1.99924 1.85589 1.89899 1.91857 1.91994 1.86571 1.99919 1.89768 1.85641 1.92061 1.91856 1.86588 2.03125 2.21753 2.03441 2.12667 2.11933 2.03718 1.94204 1.95284 1.92399 1.88587 1.87457 1.88165 1.95281 1.94245 1.92396 1.88542 1.88133 1.87499 2.06804 2.16438 2.05076 -3.13633 0.00406 0.00303 -3.13976 -3.14019 0.00302 0.00360 -3.13638 3.14002 -0.00334 3.13978 -0.00353 -3.14048 0.00269 0.00069 -3.13933 -3.11067 1.04984 -0.95414 -0.97867 -3.10135 1.17786 1.14969 -0.97299 -2.97696 3.10415 0.94778 -1.05602 0.96992 -1.18645 3.09293 -1.15548 2.97133 0.96753 2.09506 -1.04830 -2.07161 1.06822 0.00978 -3.13358 1.00920 -2.13120 -1.03557 2.10721 3.13106 -0.00934 -1.06459 1.04697 3.14072 1.02341 3.13497 -1.05446 3.07332 -1.09831 0.99545 -1.04954 1.06171 3.14034 1.09450 -3.07743 -0.99881 -3.13818 -1.02693 1.05170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.006524 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.890661e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 10 13 10 13 24 9 13 9 25 26 7 8 9 10 11 14 15 12 16 17 18 19 20 21 22 23 1.2632 1.2566 1.3901 1.4404 1.0261 1.33 1.3999 1.3699 1.0166 1.0205 1.5706 1.5715 1.5356 1.5444 1.542 1.1056 1.1087 1.5422 1.1087 1.1056 1.1048 1.1053 1.1044 1.1053 1.1048 1.1044 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 13 9 9 9 25 7 7 7 8 8 9 6 6 6 11 11 14 6 6 6 12 12 16 4 4 5 1 1 3 7 7 7 18 18 19 8 8 8 21 21 22 2 2 3 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 24 24 13 25 26 26 8 9 10 9 10 10 11 14 15 14 15 15 12 16 17 16 17 17 5 6 6 3 6 6 18 19 20 19 20 20 21 22 23 22 23 23 3 4 4 127.004 117.4455 115.5504 120.2433 122.3292 117.7101 119.9607 109.1511 110.8627 107.3016 110.6757 107.2496 111.4617 114.5527 106.3302 108.7987 109.9275 109.9998 106.9061 114.5427 108.7363 106.361 110.0408 109.9252 106.9088 116.3866 127.0585 116.5548 121.8433 121.4281 116.7283 111.2768 111.8839 110.2303 108.0538 107.4057 107.8146 111.8817 111.2941 110.2332 108.0284 107.7971 107.4304 118.4905 124.0081 117.5013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 24 24 10 10 24 24 13 13 9 9 25 25 26 26 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 14 14 14 15 15 15 6 6 6 16 16 16 17 17 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 9 9 13 13 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 1 6 1 6 2 4 2 4 5 6 2 3 4 6 4 6 11 14 15 11 14 15 11 14 15 12 16 17 12 16 17 12 16 17 4 5 4 5 4 5 1 3 1 3 1 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 -179.8652 0.3093 0.0211 -179.8045 -179.9587 0.1101 0.1531 -179.778 179.9379 -0.1629 179.8774 -0.1956 -179.9499 0.14 0.0322 -179.8779 -178.2714 60.1065 -54.718 -56.1076 -177.7297 67.4458 65.8184 -55.8037 -170.6282 177.8778 54.3262 -60.4872 55.6014 -67.9502 177.2365 -66.1788 170.2696 55.4563 120.0075 -60.0935 -118.7224 61.1767 0.5477 -179.5532 58.0513 -122.1224 -59.111 120.7154 179.6024 -0.5713 -60.9532 60.0326 179.9928 58.6792 179.6649 -60.3748 176.1391 -62.8752 57.085 -60.1687 60.7949 179.8927 62.6813 -176.3551 -57.2573 -179.8323 -58.8687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,12.1,13.1/rA:26O1O1NN2NCCCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s3s6;s7;s8;s2s3s4;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.556615 0.000000 2.271699 2.285028 0.000000 4.120044 2.321564 2.437678 0.000000 4.880248 4.621870 4.155736 2.300308 0.000000 2.421661 4.178389 2.526721 2.545933 2.493388 0.000000 2.942245 5.217864 3.555296 3.587479 3.042332 1.548571 0.000000 2.942333 5.217930 3.555322 3.587680 3.041712 1.548552 2.545155 0.000000 3.695793 3.516316 2.781079 1.329220 1.375365 1.532513 2.528454 2.528510 0.000000 1.213853 3.596438 1.405656 2.907526 3.823623 1.545889 2.483513 2.483505 2.553738 0.000000 3.593026 4.964625 3.673932 3.625938 3.517220 2.561467 1.523061 3.917194 2.969085 3.051850 0.000000 3.593016 4.964686 3.673856 3.626348 3.516269 2.561429 3.917199 1.523084 2.969230 3.051714 5.117440 0.000000 3.630768 1.205133 1.456842 1.406317 3.622808 2.975356 4.062097 4.062194 2.398473 2.544928 3.981115 3.981247 0.000000 2.594123 5.857639 3.901607 4.484853 4.080006 2.173694 1.114616 2.786409 3.481976 2.633397 2.166070 4.219543 4.725524 0.000000 3.919555 6.000932 4.510909 4.083096 2.849893 2.190679 1.106206 2.731002 2.857084 3.452353 2.168966 4.152198 4.832272 1.768379 0.000000 3.919723 6.000880 4.510903 4.083132 2.849097 2.190682 2.731132 1.106216 2.857016 3.452386 4.152228 2.168942 4.832256 3.066811 2.449762 0.000000 2.594353 5.857805 3.901753 4.485058 4.079483 2.173686 2.786338 1.114591 3.482017 2.633497 4.219531 2.166091 4.725701 2.562334 3.066480 1.768401 0.000000 3.169790 4.474837 3.129183 3.662824 4.181474 2.837620 2.186792 4.283244 3.321197 2.733380 1.098696 5.336617 3.617289 2.535397 3.097249 4.759075 4.481550 0.000000 4.328669 4.653014 3.861313 3.156367 3.001635 2.861596 2.194093 4.262871 2.664733 3.534558 1.096873 5.297343 3.751145 3.102541 2.557628 4.404358 4.803527 1.767021 0.000000 4.342713 5.992996 4.699945 4.688266 4.334514 3.515385 2.172391 4.714068 3.988434 4.007371 1.097942 6.033110 5.054473 2.496265 2.504042 4.808081 4.883895 1.760740 1.765178 0.000000 4.328271 4.652412 3.860620 3.156308 3.000385 2.861262 4.262708 2.194081 2.664527 3.533965 5.297041 1.096888 3.750636 4.803403 4.404372 2.557725 3.102541 5.575704 5.248150 6.261532 0.000000 3.169755 4.475556 3.129540 3.663904 4.181101 2.837853 4.283381 2.186821 3.321853 2.733458 5.336903 1.098690 3.618078 4.481491 4.759146 3.097232 2.535235 5.329593 5.576506 6.304993 1.767063 0.000000 4.343088 5.993106 4.700067 4.688546 4.333109 3.515363 4.714085 2.172418 3.988394 4.007472 6.033107 1.097936 5.054642 4.884064 4.807917 2.503834 2.496506 6.304854 6.261678 6.877056 1.765190 1.760708 0.000000 2.492829 2.495565 1.030960 3.357405 5.184585 3.459688 4.374782 4.374767 3.810752 2.091298 4.396034 4.395847 2.133689 4.546609 5.392487 5.392466 4.546739 3.660299 4.666999 5.342665 4.666190 3.660429 5.342751 0.000000 5.081855 5.534756 4.783337 3.226917 1.002648 2.673766 2.903472 2.904000 2.088075 4.178065 3.623298 3.624300 4.470188 3.856106 2.370038 2.370531 3.856405 4.456400 3.269374 4.271556 3.270590 4.457575 4.272300 5.809702 0.000000 5.749037 4.712887 4.723460 2.494965 1.012640 3.425931 3.976362 3.976217 2.076015 4.628252 4.221137 4.220998 3.901074 5.045475 3.765991 3.765660 5.045310 4.846302 3.498959 5.005351 3.498677 4.846705 5.004768 5.725679 1.727085 0.000000 0.9325322 0.7397192 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0.98408 0.99163 1.02107 1.05296 1.06866 1.08785 1.09722 1.11704 1.11865 1.16867 1.17436 1.19017 1.20469 1.22769 1.30741 1.39046 1.40369 1.44911 1.53136 1.65211 1.74962 22.37079 22.43014 22.50314 22.57988 22.59604 22.64542 22.64724 22.67512 31.44514 31.48107 31.56548 41.53092 41.56797 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75867 -18.74879 -14.04821 -14.04045 -13.99688 -10.03326 -10.02256 -10.01624 -9.95363 -9.92123 -9.92120 -9.89381 -9.89379 -1.00343 -0.99049 -0.90999 -0.85619 -0.81223 -0.77455 -0.70685 -0.65645 -0.62127 -0.59199 -0.56424 -0.56003 -0.53788 -0.50139 -0.47821 -0.46233 -0.45112 -0.41830 -0.40161 -0.39760 -0.39282 -0.37293 -0.37041 -0.36678 -0.35950 -0.33774 -0.33356 -0.32503 -0.31740 -0.31060 -0.30015 -0.24696 -0.24443 -0.23374 -0.22695 -0.21548 -0.08212 -0.04005 0.02812 0.03029 0.06470 0.07650 0.08842 0.10161 0.10283 0.11536 0.12339 0.13009 0.14159 0.14315 0.15039 0.15381 0.15970 0.16489 0.17500 0.17630 0.18687 0.19099 0.19981 0.20973 0.21813 0.23781 0.24504 0.24700 0.26094 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0.24237 0.51318 0.24516 0.51400 0.24668 0.51278 0.26184 0.51398 0.24658 0.51318 0.24516 0.51278 0.26184 0.48097 0.17598 0.49954 0.18135 0.48737 0.16851 -5.5479 3.1068 -0.2057 6.3619 -89.8212 -74.4029 -74.8070 -11.6700 1.0280 0.0605 -10.1442 5.2741 4.8700 -11.6700 1.0280 0.0605 -52.0674 48.2457 1.1955 10.1667 -5.5920 0.7981 2.0795 -5.3585 -4.8505 -0.6649 -1336.6750 -676.1428 -805.8542 -13.8872 3.8246 -54.5293 -10.8468 -1.1829 0.7627 -298.3464 -314.6144 -271.9795 -1.0653 5.9464 8.6448 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 0 170.10449999999997 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,12.1,13.1/rA:26O1O1NN2NCCCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s3s6;s7;s8;s2s3s4;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637791 0.000000 2.319731 2.319642 0.000000 4.188802 2.346617 2.428312 0.000000 4.895094 4.640955 4.107642 2.294540 0.000000 2.452641 4.214925 2.499732 2.566833 2.473010 0.000000 2.971474 5.292088 3.566811 3.637010 3.031860 1.570588 0.000000 2.979476 5.273294 3.555817 3.626511 3.038406 1.571491 2.560419 0.000000 3.732329 3.533595 2.737927 1.329975 1.369907 1.535646 2.557895 2.555763 0.000000 1.263243 3.630236 1.390107 2.926460 3.801430 1.544384 2.508908 2.508800 2.545346 0.000000 3.618101 5.100673 3.728520 3.749668 3.581153 2.618644 1.542019 3.971073 3.064238 3.095068 0.000000 3.637696 5.060297 3.709589 3.725119 3.585559 2.619375 3.970792 1.542158 3.056272 3.098550 5.229726 0.000000 3.672959 1.256629 1.440410 1.399887 3.595391 2.960533 4.084941 4.069660 2.367279 2.533270 4.072081 4.040079 0.000000 2.604050 5.927796 3.914501 4.517203 4.039603 2.160003 1.105611 2.739550 3.482002 2.649623 2.182280 4.196734 4.740045 0.000000 3.956621 6.037948 4.497512 4.087033 2.798550 2.195010 1.108654 2.734155 2.851250 3.468117 2.185483 4.185492 4.818350 1.778873 0.000000 3.959839 6.025001 4.489955 4.081338 2.808681 2.194989 2.730255 1.108661 2.852001 3.467155 4.184584 2.186137 4.808388 3.019529 2.435477 0.000000 2.609783 5.908494 3.901531 4.507901 4.046267 2.161215 2.743581 1.105627 3.480765 2.646913 4.197970 2.182385 4.724720 2.458116 3.030626 1.778924 0.000000 3.171984 4.674800 3.230808 3.841654 4.271369 2.899903 2.198821 4.336325 3.443068 2.784659 1.104801 5.455825 3.772046 2.531594 3.110873 4.791655 4.451037 0.000000 4.339170 4.744388 3.867846 3.256880 3.085485 2.902308 2.206793 4.323859 2.752486 3.543333 1.105262 5.425897 3.803775 3.113997 2.570321 4.445940 4.793188 1.788589 0.000000 4.382654 6.155579 4.780772 4.811874 4.378113 3.565660 2.185236 4.744945 4.072298 4.067996 1.104386 6.119702 5.163564 2.526404 2.508010 4.811850 4.839822 1.780512 1.785539 0.000000 4.359585 4.706410 3.855084 3.231565 3.088600 2.903849 4.321832 2.206893 2.744522 3.550484 5.426378 1.105269 3.774518 4.790530 4.441741 2.569788 3.114085 5.716110 5.396342 6.369171 0.000000 3.197829 4.621674 3.204110 3.809884 4.270892 2.899485 4.337467 2.199175 3.430917 2.787998 5.454922 1.104820 3.729431 4.454614 4.793945 3.111613 2.533160 5.457367 5.711625 6.401843 1.788322 0.000000 4.400976 6.110935 4.759632 4.787879 4.386177 3.566501 4.744993 2.185379 4.066093 4.069657 6.119966 1.104364 5.129970 4.837160 4.814842 2.509895 2.525595 6.401364 6.370496 6.928230 1.785328 1.780792 0.000000 2.534758 2.488841 1.026145 3.331061 5.130617 3.433047 4.387050 4.375951 3.761618 2.073713 4.436497 4.418056 2.098274 4.570988 5.385381 5.377201 4.556692 3.738031 4.653203 5.421868 4.641791 3.712017 5.399505 0.000000 5.084542 5.566346 4.739969 3.236858 1.016560 2.650511 2.869660 2.886171 2.097500 4.155509 3.658585 3.678141 4.451915 3.787242 2.293455 2.315499 3.802691 4.509133 3.336876 4.276016 3.354752 4.523082 4.301798 5.762480 0.000000 5.761740 4.698864 4.659620 2.452493 1.020548 3.404591 3.972888 3.975616 2.053862 4.597676 4.291765 4.289224 3.851251 5.016042 3.724370 3.731236 5.019665 4.948717 3.587100 5.062716 3.582195 4.940921 5.063592 5.651888 1.763839 0.000000 0.9167768 0.7191051 0.6947235 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= 154 154 154 154 154 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 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= 5460 NPrTT= 27807 LenC2= 5249 LenP2D= 18423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.27D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -626.211271767634 -626.031287181062 0.179984586572 -626.467373950849 -0.436086769787 -626.557344753909 -0.089970803059 -626.588697056202 -0.031352302293 -626.593420396187 -0.004723339985 -626.593835688904 -0.000415292718 -626.593887240653 -0.000051551749 -626.593894333806 -0.000007093153 -626.593824192756 0.000070141050 -626.593823772653 0.000000420104 -626.593824557583 -0.000000784930 -626.593824612638 -0.000000055055 -626.593824624339 -0.000000011701 -626.593824625897 -0.000000001558 -626.593824626016 -0.000000000119 -626.593824626031 -0.000000000016 -626.593824626042 -0.000000000010 -626.593824626 18 6.241141821103e+02 -3.187095357630e+03 1.074072611152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18271827e+00 1.22232023e+00 -8.09462525e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038158996 -0.059900974 0.005066111 0.074327839 -0.000785784 -0.000456693 -0.006853312 0.012210553 -0.000954291 0.000087811 0.005411158 -0.000391489 0.003963993 -0.009741704 0.000826859 0.000508146 0.002442206 -0.000034511 -0.010560860 -0.005200148 0.003342523 -0.010809912 -0.005643779 -0.002410175 0.011467626 0.000309838 -0.000227294 0.043686366 0.047855285 -0.004120487 0.001726234 0.000187685 0.009787924 0.001625673 -0.001458633 -0.009817814 -0.073848358 -0.005852501 0.000940536 0.003898815 0.003300726 -0.002748841 -0.000026292 0.002221479 -0.001386783 0.000030927 0.002383392 0.001075709 0.003901301 0.003709082 0.002074735 0.002391403 -0.003831536 -0.000388651 0.002477266 0.004899480 -0.001307391 -0.003347411 0.000207279 0.003272910 0.002462538 0.005032998 0.000469645 0.002387039 -0.003754929 0.001039938 -0.003393638 -0.000315319 -0.003211837 -0.001727218 0.004374949 -0.000328301 -0.014016273 -0.000200649 0.000150796 0.007799293 0.002139844 -0.000263128 0.074327839 0.016715246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -626.603645907249 -626.603726714740 -0.000080807491 -626.603713646597 0.000013068143 -626.603727996011 -0.000014349414 -626.603598248812 0.000129747199 -626.603598432612 -0.000000183800 -626.603598460395 -0.000000027782 -626.603598602185 -0.000000141790 -626.603598622782 -0.000000020597 -626.603598623713 -0.000000000932 -626.603598623894 -0.000000000181 -626.603598623921 -0.000000000026 -626.603598623917 0.000000000004 -626.603598624 13 6.236607802200e+02 -3.172363222421e+03 1.066946753974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759313 -18.747795 -14.052456 -14.051725 -14.002676 -10.036079 -10.026681 -10.018215 -9.959044 -9.925570 -9.925432 -9.899312 -9.899275 -0.982975 -0.962599 -0.912099 -0.862400 -0.818751 -0.770808 -0.702904 -0.659089 -0.622189 -0.600354 -0.570152 -0.560635 -0.540854 -0.503597 -0.480826 -0.460143 -0.447971 -0.417019 -0.401376 -0.394138 -0.392339 -0.371828 -0.368418 -0.363366 -0.356629 -0.336783 -0.331907 -0.325166 -0.320623 -0.314704 -0.299344 -0.248112 -0.237253 -0.234928 -0.231375 -0.215406 -0.089964 -0.048071 0.021255 0.021807 0.063838 0.074296 0.083643 0.097597 0.099188 0.110376 0.121993 0.123240 0.135871 0.137953 0.149119 0.150756 0.157937 0.159053 0.168904 0.172693 0.179216 0.189572 0.191807 0.204841 0.215508 0.234619 0.239972 0.247388 0.257560 0.270058 0.270628 0.279648 0.312588 0.328506 0.343061 0.346746 0.362341 0.363629 0.369268 0.379455 0.389742 0.418704 0.442041 0.449115 0.452635 0.470667 0.472840 0.484788 0.499418 0.515121 0.515464 0.520203 0.546813 0.567073 0.595828 0.610303 0.620149 0.641138 0.682556 0.696663 0.703359 0.757918 0.785336 0.786698 0.816309 0.835130 0.844293 0.856348 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 H 1S|2S|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 1.13252 0.85915 0.97375 0.86160 1.25441 1.09920 1.02166 0.40773 0.25332 0.37144 1.13254 0.85915 0.97938 0.84631 1.03927 1.32160 1.00983 0.21423 0.43356 0.36896 1.15922 0.83099 0.83385 0.72696 0.98134 0.99073 1.13896 0.06525 0.19006 0.47255 1.15964 0.83040 0.87655 0.73641 0.96582 1.06865 0.93280 -0.04003 0.20264 0.30849 1.15909 0.83126 0.82333 0.74859 0.99872 0.97492 1.17294 0.18084 0.19213 0.51635 1.17433 0.81389 0.72460 0.55462 0.86889 0.84427 0.88517 0.02600 0.02911 0.00461 1.17432 0.81418 0.72414 0.64572 0.87108 0.93852 0.83678 0.14548 0.19961 0.04245 1.17432 0.81417 0.72421 0.64545 0.86997 0.93796 0.83791 0.14485 0.20141 0.04190 1.17451 0.81396 0.77800 0.32457 0.90453 0.87368 0.72775 -0.01871 0.07007 0.18971 1.17455 0.81393 0.78980 0.25955 0.85147 0.90100 0.72325 0.06756 0.10344 0.18314 1.17422 0.81434 0.72074 0.71165 0.91091 0.92925 0.87449 0.19746 0.22206 0.14612 1.17422 0.81434 0.72070 0.71206 0.91153 0.92979 0.87336 0.19825 0.22138 0.14612 1.17451 0.81432 0.79569 0.21454 0.87451 0.84722 0.76706 0.06738 0.26431 0.17151 0.50888 0.23951 0.51513 0.30229 0.51497 0.30130 0.50897 0.23938 0.51025 0.25041 0.51043 0.25765 0.50985 0.26720 0.51042 0.25683 0.51029 0.25070 0.50984 0.26704 0.48203 0.16616 0.49198 0.18565 0.48341 0.17058 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 O N N N C C C C C C C C H H H H H H H H H H H H H -0.234792 -0.204842 -0.389929 -0.041384 -0.598170 0.074522 -0.392278 -0.392154 0.161932 0.132308 -0.701241 -0.701769 0.008945 0.251608 0.182581 0.183735 0.251652 0.239335 0.231923 0.222951 0.232751 0.239014 0.223118 0.351806 0.322368 0.346009 0.00000 -2.28393218e+00 1.27527436e+00 -7.61416897e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8052 3.2414 -0.1935 6.6516 -91.1854 -75.2481 -74.8066 -11.9784 1.2222 0.2604 -10.7721 5.1653 5.6068 -11.9784 1.2222 0.2604 -61.5440 48.1705 1.5779 9.1311 -6.9348 1.6717 0.1259 -5.7247 -4.9194 -0.8081 -1391.0078 -687.4838 -831.8108 -22.3730 10.3984 -58.6164 -9.6726 3.0380 -0.0001 -304.0227 -322.9404 -276.3897 -0.8448 7.1909 6.2438 0 -626.6035986 6.617E-9 3.783E-5 -8.0087591,3.8402458,4.1685134,-8.9056781,0.9086647,0.1936188 C01 [X(C8H13N3O2)] -2.2839322 1.2752744 -0.0761417 @ 0.000023890 0.000078822 0.000066317 -0.000029208 -0.000015423 -0.000008639 -0.000003780 0.000004356 0.000031211 0.000014508 -0.000010605 -0.000012345 0.000049561 -0.000067166 0.000000181 0.000059644 0.000070360 0.000137110 0.000007183 -0.000020851 -0.000014525 -0.000009152 -0.000031795 -0.000069358 -0.000043737 0.000020796 -0.000023296 -0.000060357 -0.000137189 -0.000134483 -0.000014607 0.000009376 -0.000018810 -0.000029934 -0.000009309 0.000032681 0.000045867 0.000031242 -0.000000745 0.000001321 0.000015746 0.000008606 -0.000014189 0.000002392 0.000002721 -0.000004210 0.000006256 0.000012441 0.000003783 0.000009016 0.000006723 0.000010431 -0.000012049 -0.000001598 0.000027169 0.000027420 -0.000000923 -0.000001406 0.000024000 0.000022880 0.000011139 0.000007547 -0.000010162 0.000000869 -0.000025856 0.000002586 -0.000020822 -0.000003739 -0.000016789 -0.000012098 -0.000002922 0.000004563 -0.000031541 0.000019993 -0.000000969 0.000019674 0.000009581 -0.000015377 170.10449999999997 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,12.1,13.1/rA:26O1O1NN2NCCCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s3s6;s7;s8;s2s3s4;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000239236 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,12.1,13.1/rA:26O1O1NN2NCCCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s3s6;s7;s8;s2s3s4;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32386.inp" -scrdir="/scratch/" chk=000239236-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239236 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 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (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| 0.000235 0.000062 0.156194 0.032813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.125847e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.1521311080 156 364 156 49 49 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 0 170.10449999999997 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,12.1,13.1/rA:26O1O1NN2NCCCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s3s6;s7;s8;s2s3s4;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637791 0.000000 2.319731 2.319642 0.000000 4.188802 2.346617 2.428312 0.000000 4.895094 4.640955 4.107642 2.294540 0.000000 2.452642 4.214924 2.499732 2.566832 2.473010 0.000000 2.971474 5.292088 3.566811 3.637009 3.031861 1.570588 0.000000 2.979476 5.273293 3.555816 3.626511 3.038406 1.571490 2.560419 0.000000 3.732329 3.533594 2.737926 1.329975 1.369907 1.535645 2.557895 2.555762 0.000000 1.263244 3.630235 1.390106 2.926459 3.801430 1.544384 2.508908 2.508800 2.545346 0.000000 3.618100 5.100673 3.728520 3.749667 3.581153 2.618644 1.542019 3.971072 3.064238 3.095067 0.000000 3.637696 5.060297 3.709590 3.725119 3.585559 2.619375 3.970792 1.542158 3.056272 3.098550 5.229725 0.000000 3.672960 1.256629 1.440411 1.399887 3.595391 2.960532 4.084941 4.069660 2.367279 2.533270 4.072081 4.040080 0.000000 2.604050 5.927795 3.914501 4.517202 4.039602 2.160003 1.105610 2.739549 3.482001 2.649623 2.182279 4.196733 4.740045 0.000000 3.956621 6.037948 4.497512 4.087032 2.798551 2.195010 1.108654 2.734154 2.851250 3.468117 2.185483 4.185492 4.818350 1.778872 0.000000 3.959839 6.025000 4.489955 4.081337 2.808681 2.194989 2.730255 1.108662 2.852001 3.467155 4.184584 2.186136 4.808387 3.019528 2.435477 0.000000 2.609783 5.908493 3.901531 4.507901 4.046267 2.161215 2.743581 1.105627 3.480765 2.646913 4.197969 2.182384 4.724720 2.458116 3.030626 1.778924 0.000000 3.171983 4.674800 3.230808 3.841653 4.271369 2.899903 2.198820 4.336325 3.443068 2.784659 1.104801 5.455825 3.772046 2.531594 3.110873 4.791654 4.451036 0.000000 4.339170 4.744388 3.867847 3.256880 3.085485 2.902308 2.206793 4.323859 2.752486 3.543334 1.105263 5.425897 3.803776 3.113996 2.570321 4.445940 4.793188 1.788590 0.000000 4.382653 6.155579 4.780771 4.811874 4.378113 3.565660 2.185235 4.744944 4.072297 4.067995 1.104386 6.119702 5.163564 2.526404 2.508010 4.811850 4.839821 1.780511 1.785539 0.000000 4.359585 4.706410 3.855084 3.231565 3.088600 2.903848 4.321831 2.206893 2.744522 3.550484 5.426377 1.105270 3.774518 4.790529 4.441741 2.569787 3.114084 5.716110 5.396342 6.369170 0.000000 3.197829 4.621674 3.204110 3.809884 4.270892 2.899485 4.337467 2.199175 3.430917 2.787998 5.454922 1.104820 3.729431 4.454614 4.793945 3.111612 2.533159 5.457367 5.711626 6.401842 1.788322 0.000000 4.400976 6.110935 4.759632 4.787878 4.386177 3.566501 4.744993 2.185379 4.066093 4.069657 6.119966 1.104364 5.129970 4.837160 4.814841 2.509895 2.525595 6.401363 6.370496 6.928229 1.785328 1.780792 0.000000 2.534759 2.488841 1.026145 3.331061 5.130618 3.433047 4.387051 4.375951 3.761618 2.073713 4.436497 4.418057 2.098274 4.570989 5.385381 5.377201 4.556693 3.738032 4.653203 5.421868 4.641791 3.712018 5.399505 0.000000 5.084541 5.566345 4.739968 3.236857 1.016560 2.650511 2.869660 2.886171 2.097501 4.155509 3.658585 3.678141 4.451914 3.787241 2.293455 2.315499 3.802690 4.509133 3.336876 4.276016 3.354751 4.523081 4.301798 5.762480 0.000000 5.761740 4.698864 4.659620 2.452493 1.020547 3.404591 3.972888 3.975616 2.053862 4.597675 4.291764 4.289224 3.851251 5.016041 3.724370 3.731235 5.019665 4.948717 3.587100 5.062715 3.582195 4.940921 5.063592 5.651888 1.763839 0.000000 C8H13N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.2,12.1,13.1/rA:26O1O1NN2NCCCC3C3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s3s6;s7;s8;s2s3s4;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9167768 0.7191052 0.6947235 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= 5460 NPrTT= 27807 LenC2= 5249 LenP2D= 18423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.27D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -626.215600342974 -626.305892686479 -0.090292343505 -626.418786136117 -0.112893449637 -625.705013181718 0.713772954398 -626.559413537135 -0.854400355417 -626.599711270329 -0.040297733194 -626.603139715460 -0.003428445131 -626.603559130060 -0.000419414601 -626.603584501192 -0.000025371132 -626.603586495274 -0.000001994082 -626.603588229204 -0.000001733930 -626.603588254031 -0.000000024826 -626.603588463305 -0.000000209274 -626.603588563281 -0.000000099977 -626.603588571314 -0.000000008033 -626.603588572190 -0.000000000876 -626.603588572229 -0.000000000039 -626.603588572238 -0.000000000009 -626.603588572 18 6.236608800602e+02 -3.172363461164e+03 1.066946861423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 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= 6.47D-15 1.23D-09 XBig12= 3.22D+02 1.23D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 1.62D+02 2.10D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 7.67D-01 1.21D-01. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 4.87D-04 2.36D-03. 48 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 4.49D-08 2.36D-05. 6 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 3.90D-12 3.58D-07. 1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 1.33D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.441 -0.795 89.712 -3.726 1.763 110.640 303.435 -2.758 124.405 -6.449 7.232 212.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1208.600S Mon Feb 5 05:43:26 2018 -18.75931 -18.74780 -14.05245 -14.05172 -14.00268 -10.03608 -10.02667 -10.01821 -9.95904 -9.92557 -9.92543 -9.89931 -9.89927 -0.98297 -0.96260 -0.91210 -0.86240 -0.81875 -0.77081 -0.70290 -0.65909 -0.62219 -0.60035 -0.57015 -0.56063 -0.54085 -0.50360 -0.48083 -0.46014 -0.44797 -0.41702 -0.40138 -0.39414 -0.39234 -0.37183 -0.36842 -0.36337 -0.35663 -0.33678 -0.33191 -0.32517 -0.32062 -0.31470 -0.29934 -0.24811 -0.23725 -0.23493 -0.23138 -0.21540 -0.08996 -0.04807 0.02126 0.02181 0.06384 0.07430 0.08364 0.09760 0.09919 0.11038 0.12200 0.12324 0.13587 0.13796 0.14912 0.15076 0.15794 0.15906 0.16891 0.17269 0.17922 0.18958 0.19181 0.20485 0.21551 0.23462 0.23998 0.24739 0.25756 0.27006 0.27063 0.27965 0.31259 0.32852 0.34306 0.34675 0.36235 0.36363 0.36926 0.37947 0.38974 0.41871 0.44205 0.44912 0.45264 0.47067 0.47284 0.48479 0.49942 0.51512 0.51549 0.52021 0.54681 0.56710 0.59584 0.61032 0.62016 0.64116 0.68258 0.69667 0.70336 0.75791 0.78534 0.78669 0.81630 0.83513 0.84431 0.85635 0.88252 0.88394 0.92110 0.93459 0.94257 0.98290 0.98524 1.01117 1.03857 1.06664 1.08135 1.08797 1.11080 1.12198 1.15405 1.17730 1.19274 1.19882 1.21456 1.29417 1.38003 1.39906 1.43650 1.51834 1.65549 1.74495 22.36278 22.42405 22.49600 22.57926 22.58443 22.63509 22.64526 22.66078 31.44113 31.46963 31.55509 41.53148 41.56379 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 O N N N C C C C C C C C H H H H H H H H H H H H H -0.234803 -0.204851 -0.389983 -0.041389 -0.598145 0.074644 -0.392511 -0.392069 0.161899 0.132381 -0.701202 -0.701807 0.008978 0.251641 0.182653 0.183685 0.251645 0.239320 0.231928 0.222949 0.232749 0.239020 0.223123 0.351787 0.322356 0.346002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.234803 -0.204851 -0.038196 -0.041389 0.070213 0.074644 0.041783 0.043261 0.161899 0.132381 -0.007004 -0.006916 0.008978 0.00000 -2.37325924e+00 1.25313383e-01 1.09562489e+00 1.36441465e+02 -7.94877951e-01 8.97119461e+01 -3.72625759e+00 1.76294375e+00 1.10639559e+02 -14.7237 -11.9889 -0.0005 0.0004 0.0008 10.7612 20.6335 89.7665 99.2006 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 20.3061 89.7286 99.1542 134.4842 148.5846 172.3031 185.6047 198.0193 215.4662 285.3441 323.9118 329.7501 365.4839 374.8630 417.8709 438.0046 477.5002 485.1340 577.8991 603.7168 619.0154 677.4774 704.3238 712.0346 726.7758 759.8098 778.0797 788.1133 899.4935 918.3605 936.9986 945.8381 1040.4741 1066.9074 1076.1151 1085.8479 1086.9558 1148.8806 1171.5704 1237.6225 1253.7327 1273.9712 1298.7439 1318.8860 1340.0916 1353.8765 1400.2086 1400.7974 1405.3314 1457.4623 1470.2115 1479.4285 1481.0853 1481.4121 1483.3581 1553.6189 1606.9745 1635.6550 1646.5258 2978.8532 2985.0229 2985.4615 2986.1060 3046.0201 3050.9414 3082.8555 3083.7488 3084.4089 3085.1983 3505.4952 3524.9668 3683.2068 5.3515 2.6452 2.4305 8.4781 3.1580 3.9995 7.9899 1.2733 1.1489 1.6142 2.2598 3.4691 5.2452 5.2125 2.8343 5.6947 1.1534 9.1377 5.2472 1.3681 3.9267 2.2095 5.0948 3.5795 5.9575 1.4079 1.3092 1.5669 3.0079 1.8691 1.6987 3.8126 1.5654 3.6150 1.3993 3.7576 2.4837 2.9271 2.2898 4.4058 1.1626 1.7089 1.3747 1.9406 2.0765 1.7078 1.3030 1.2530 2.3743 1.0790 1.1355 1.0483 1.0516 1.0544 1.0445 4.1096 1.7840 5.5327 4.5782 1.0631 1.0576 1.0375 1.0409 1.0981 1.0981 1.1003 1.0993 1.1001 1.1005 1.0766 1.0460 1.1034 0.0013 0.0125 0.0141 0.0903 0.0411 0.0700 0.1622 0.0294 0.0314 0.0774 0.1397 0.2222 0.4128 0.4316 0.2916 0.6437 0.1549 1.2671 1.0325 0.2938 0.8865 0.5975 1.4891 1.0692 1.8540 0.4789 0.4670 0.5734 1.4339 0.9288 0.8787 2.0096 0.9985 2.4245 0.9548 2.6104 1.7289 2.2764 1.8517 3.9760 1.0767 1.6341 1.3662 1.9888 2.1971 1.8444 1.5052 1.4486 2.7627 1.3504 1.4461 1.3519 1.3591 1.3634 1.3541 5.8444 2.7143 8.7211 7.3127 5.5579 5.5520 5.4484 5.4686 6.0026 6.0220 6.1611 6.1591 6.1665 6.1715 7.7948 7.6576 8.8192 0.9935 0.5094 0.0665 10.4996 0.8777 0.3642 3.9868 0.5015 0.1139 0.0090 2.6451 1.1247 7.2505 8.7394 0.0302 8.3808 138.1130 6.0816 1.2113 72.2326 15.4031 55.8127 3.3941 13.1176 1.3525 2.3009 48.9630 73.3782 9.6775 5.0353 9.5616 0.3891 15.6347 0.7469 1.4621 0.3556 71.6028 18.6900 5.8865 254.0334 2.3708 54.5829 2.2960 7.3912 8.7957 4.6944 12.8344 17.7139 43.3385 1.7218 25.6704 5.5132 12.5849 7.4507 14.7526 230.7260 457.4660 554.9448 65.1524 6.7502 65.3001 31.6328 4.2190 0.0144 3.0150 10.2375 47.9348 13.7500 55.7734 45.1513 74.4589 37.8160 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.19 0.02 0.00 0.30 -0.02 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.20 0.02 0.00 -0.04 0.00 -0.11 0.05 -0.02 0.11 0.05 0.00 0.00 -0.08 0.01 0.00 -0.09 0.01 -0.23 -0.01 0.00 0.23 -0.02 0.00 0.00 0.14 -0.01 -0.09 0.10 -0.03 -0.12 0.11 -0.04 0.13 0.12 0.02 0.09 0.10 0.01 -0.23 -0.07 0.01 -0.24 -0.06 0.01 -0.29 0.05 -0.02 0.23 -0.07 0.01 0.24 -0.08 0.01 0.30 0.04 0.00 0.00 0.05 0.00 0.00 -0.32 0.03 0.00 -0.20 0.02 -0.01 -0.14 0.03 0.00 0.01 0.00 -0.01 -0.06 0.02 0.00 0.07 0.01 0.01 0.12 0.01 0.00 0.00 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