Gaussian 09 GINC-KIMIK2034 CBGUSER 000208320 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.19009999999986 0 1 AuxInfo=1/0/N:16,14,15,12,9,21,19,20,17,18,8,7,13,6,10,11,4,3,5,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1NNNC3C3CCC3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s4;s8;s1s5s6;s2s3s5;s9;s5;s7;s3;s12;s13;s13;s17;s18;s19s20;s8;s8;s9;s9;s4;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15456.inp" -scrdir="/scratch/" chk=000208320.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 000208320 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 10 11 7 11 15 6 8 26 10 11 13 7 10 14 9 22 23 12 24 25 16 27 28 17 18 29 30 31 32 33 34 35 36 37 19 38 20 39 21 40 21 41 42 1.21 1.2172 1.4112 1.4283 1.486 1.4354 1.4903 1.0269 1.4523 1.4228 1.4634 1.3726 1.4776 1.4933 1.5364 1.1155 1.1166 1.5337 1.1091 1.1057 1.5268 1.1072 1.1088 1.4036 1.404 1.1022 1.1016 1.1014 1.102 1.102 1.1119 1.0964 1.0961 1.0951 1.3971 1.09 1.3966 1.09 1.3985 1.0893 1.3989 1.0893 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 11 6 6 8 10 10 11 4 4 7 3 3 6 4 4 4 9 9 22 8 8 8 12 12 24 1 1 5 2 2 3 9 9 9 16 16 27 5 5 17 7 7 7 29 29 30 3 3 3 32 32 33 12 12 12 35 35 36 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 15 15 8 26 26 11 13 13 7 10 10 6 14 14 9 22 23 22 23 23 12 24 25 24 25 25 5 6 6 3 5 5 16 27 28 27 28 28 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 20 39 39 21 40 40 21 41 41 20 42 42 122.9297 120.6369 116.4105 116.7383 111.0366 110.2425 123.8507 119.034 117.1084 123.2462 114.2071 122.1813 119.6747 117.2504 123.0657 115.3143 105.4275 109.6422 109.7497 110.7867 105.3257 112.754 108.6097 110.6068 109.329 110.0884 105.1543 118.1341 127.1534 114.6723 120.1446 123.7372 116.1166 111.7801 110.0486 109.6664 109.8396 109.7361 105.5836 119.2646 119.6239 121.1109 112.2925 111.5417 112.1439 107.0437 105.8257 107.6418 110.8335 110.941 109.9866 109.8065 107.6023 107.5582 111.5995 111.1079 111.8601 107.1913 107.3499 107.4899 118.9724 120.5628 120.4453 118.9996 120.5958 120.3898 120.4672 119.5191 120.0137 120.4451 119.5453 120.0096 120.0037 120.0074 119.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 11 11 15 15 7 7 15 15 7 7 7 11 11 11 8 8 26 26 6 6 6 26 26 26 11 11 13 13 10 10 13 13 10 10 11 11 4 4 10 10 4 4 7 7 3 3 3 6 6 6 4 4 4 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 27 27 27 28 28 28 5 5 18 18 5 5 17 17 13 13 38 38 13 13 39 39 17 17 40 40 18 18 41 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 11 11 11 11 15 15 15 15 15 15 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 7 7 7 7 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 14 6 14 2 5 2 5 32 33 34 32 33 34 7 10 7 10 9 22 23 9 22 23 1 6 1 6 2 3 2 3 17 18 17 18 3 14 3 14 1 5 1 5 29 30 31 29 30 31 12 24 25 12 24 25 12 24 25 16 27 28 16 27 28 16 27 28 35 36 37 35 36 37 35 36 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19 42 0.0867 -178.8379 178.2791 -0.6455 175.774 -4.6646 -2.4894 177.0719 63.5761 -58.6874 -177.5619 -118.1179 119.6187 0.7441 -125.0729 61.7396 2.4328 -170.7548 81.1812 -157.5998 -44.6689 -46.7115 74.5075 -172.5616 -174.343 3.5186 6.6422 -175.4963 -177.868 2.5882 1.1644 -178.3795 -50.7237 128.9817 130.1954 -50.0991 -165.8576 13.0015 6.7983 -174.3426 -17.4721 164.8941 169.2591 -8.3747 -168.3131 71.5277 -49.2971 12.8019 -107.3573 131.8178 -76.2842 162.3865 47.4692 164.8675 43.5382 -71.379 48.9762 -72.353 172.7297 -177.5203 60.1447 -55.584 -56.6005 -178.9355 65.3357 58.4401 -63.8949 -179.6237 60.5357 -179.8879 -59.7567 -177.0097 -57.4334 62.6978 -61.3605 58.2159 178.3471 179.4848 1.0855 -0.2161 -178.6155 -179.7928 1.6002 -0.0929 -178.6999 0.3463 -179.5706 178.7476 -1.1694 0.2757 -179.7004 178.8856 -1.0904 -0.1683 179.8625 179.7482 -0.221 -0.1482 179.821 179.8277 -0.2031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12580 LenP2D= 39700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.28D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00238 0.00296 0.00319 0.00404 0.00427 0.00667 0.00870 0.01001 0.01123 0.01160 0.01169 0.01387 0.01502 0.01620 0.01796 0.01989 0.02064 0.02081 0.02094 0.02108 0.02108 0.02120 0.02120 0.02122 0.03412 0.03519 0.04146 0.04394 0.04602 0.04799 0.04833 0.05358 0.05485 0.05558 0.07017 0.07170 0.07366 0.07635 0.08362 0.08552 0.09696 0.12219 0.12501 0.13077 0.15205 0.15659 0.15791 0.15973 0.15990 0.16000 0.16000 0.16000 0.16002 0.16004 0.16010 0.16012 0.16029 0.16067 0.16206 0.20850 0.21828 0.21963 0.22007 0.22013 0.23435 0.23655 0.23942 0.24555 0.24769 0.24937 0.25034 0.25387 0.25519 0.26530 0.29033 0.29273 0.29711 0.31714 0.31805 0.32170 0.32505 0.32707 0.32736 0.32905 0.33001 0.33111 0.33287 0.33377 0.33394 0.33466 0.33527 0.33685 0.33922 0.34091 0.34132 0.34239 0.34518 0.34813 0.34840 0.34894 0.34905 0.35048 0.36298 0.37309 0.37848 0.40438 0.41437 0.41718 0.43169 0.43569 0.45243 0.45606 0.45835 0.46120 0.46654 0.48894 0.55315 0.83378 0.98108 RFO step: Lambda=-2.78120883D-08. 1 2 0.00101117 0.00000043 0.00000056 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.39576 2.39244 2.67086 2.66561 2.79592 2.65574 2.79560 1.92766 2.71883 2.68089 2.76065 2.63949 2.78620 2.85636 2.93108 2.09332 2.08078 2.92074 2.09899 2.10018 2.91791 2.09398 2.09518 2.66633 2.66578 2.08918 2.09621 2.08062 2.08822 2.08372 2.07849 2.09096 2.08923 2.09170 2.66760 2.06802 2.66786 2.06714 2.67209 2.07005 2.67206 2.07001 2.07062 2.14822 2.11309 2.02173 2.21098 2.02450 2.01090 2.19379 2.04650 2.04142 2.11427 2.07696 2.09052 2.10845 2.06462 2.10957 1.99333 1.87619 1.88091 1.90699 1.93215 1.86955 1.98840 1.88271 1.91644 1.90407 1.91227 1.85498 2.09339 2.17955 2.01017 2.13679 2.14100 2.00540 1.96746 1.91034 1.90053 1.91227 1.91499 1.85482 2.08013 2.09575 2.10729 1.90897 1.96639 1.96027 1.87577 1.87715 1.87127 1.94396 1.92949 1.86999 1.91192 1.89129 1.91634 1.93710 1.94610 1.93870 1.88095 1.87671 1.88141 2.08666 2.09046 2.10599 2.08517 2.09148 2.10641 2.09721 2.08873 2.09724 2.09871 2.08790 2.09657 2.09131 2.09602 2.09586 -0.12571 3.05095 3.03445 -0.07207 -3.11046 0.03007 0.01346 -3.12919 1.23623 -0.89372 -2.98141 -1.88808 2.26516 0.17746 -2.49833 0.70109 0.33949 -2.74427 1.58133 -2.58304 -0.57319 -1.25853 0.86028 2.87013 3.04406 -0.10954 -0.03722 3.09236 -3.05179 0.09087 0.02965 -3.11088 -1.14896 1.98780 2.04758 -1.09884 -2.98174 0.12387 0.10157 -3.07600 -0.06091 3.09336 3.13771 0.00880 -2.57670 1.62153 -0.49391 0.59999 -1.48497 2.68278 -1.14784 3.01875 1.00433 3.03362 0.91703 -1.09740 0.97876 -1.13783 3.13093 -3.11884 1.03140 -0.98942 -1.01416 3.13608 1.11526 1.00992 -1.12303 3.13934 1.04066 3.13793 -1.04632 -3.11067 -1.01340 1.08553 -1.08058 1.01669 3.11562 3.13567 0.00696 -0.00106 -3.12977 -3.13982 0.01803 -0.00313 -3.12847 0.00366 -3.13720 3.13226 -0.00860 0.00474 -3.13541 3.12994 -0.01021 -0.00207 3.13943 3.13879 -0.00290 -0.00217 3.13952 3.13797 -0.00352 0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00005 0.00003 0.00000 -0.00018 0.00011 0.00000 0.00007 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00009 -0.00008 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00005 0.00001 0.00001 -0.00003 0.00003 0.00003 0.00004 0.00002 0.00002 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00006 -0.00005 0.00002 -0.00009 -0.00007 0.00002 -0.00003 0.00006 0.00006 0.00006 0.00005 0.00002 0.00002 0.00001 -0.00079 -0.00101 -0.00014 -0.00037 0.00155 0.00155 0.00157 0.00092 0.00092 0.00094 0.00007 0.00029 -0.00020 0.00002 -0.00012 -0.00021 0.00015 0.00006 -0.00011 -0.00026 -0.00035 -0.00050 -0.00020 -0.00009 0.00003 0.00015 0.00026 0.00003 0.00004 -0.00019 0.00045 0.00051 0.00045 0.00033 0.00040 0.00034 -0.00069 -0.00074 -0.00080 -0.00066 -0.00071 -0.00077 -0.00070 -0.00076 -0.00081 -0.00042 -0.00046 -0.00041 -0.00035 -0.00039 -0.00034 -0.00031 -0.00034 -0.00030 -0.00014 -0.00014 -0.00014 -0.00017 -0.00017 -0.00016 -0.00015 -0.00015 -0.00015 -0.00007 -0.00015 0.00008 0.00000 0.00007 0.00006 -0.00008 -0.00009 -0.00001 -0.00002 0.00007 0.00005 0.00001 0.00004 0.00002 0.00005 -0.00007 0.00001 -0.00005 0.00002 0.00007 -0.00001 0.00003 -0.00004 2.39580 2.39242 2.67087 2.66554 2.79590 2.65574 2.79561 1.92768 2.71878 2.68101 2.76061 2.63948 2.78619 2.85636 2.93115 2.09329 2.08078 2.92074 2.09897 2.10019 2.91790 2.09399 2.09518 2.66634 2.66578 2.08921 2.09623 2.08061 2.08823 2.08372 2.07849 2.09097 2.08923 2.09171 2.66760 2.06802 2.66786 2.06715 2.67210 2.07005 2.67206 2.07001 2.07062 2.14824 2.11309 2.02172 2.21120 2.02445 2.01090 2.19380 2.04646 2.04146 2.11414 2.07708 2.09054 2.10844 2.06466 2.10954 1.99321 1.87620 1.88095 1.90704 1.93218 1.86954 1.98822 1.88282 1.91644 1.90414 1.91229 1.85498 2.09337 2.17958 2.01017 2.13681 2.14099 2.00538 1.96755 1.91025 1.90050 1.91230 1.91497 1.85483 2.08014 2.09579 2.10724 1.90892 1.96640 1.96028 1.87575 1.87718 1.87130 1.94400 1.92950 1.87001 1.91189 1.89125 1.91633 1.93711 1.94609 1.93872 1.88095 1.87670 1.88141 2.08669 2.09045 2.10597 2.08520 2.09149 2.10637 2.09722 2.08871 2.09726 2.09872 2.08788 2.09659 2.09128 2.09604 2.09587 -0.12565 3.05090 3.03447 -0.07217 -3.11053 0.03009 0.01344 -3.12913 1.23629 -0.89366 -2.98136 -1.88806 2.26518 0.17747 -2.49912 0.70007 0.33935 -2.74464 1.58288 -2.58149 -0.57161 -1.25761 0.86120 2.87108 3.04413 -0.10925 -0.03742 3.09238 -3.05191 0.09066 0.02979 -3.11082 -1.14907 1.98755 2.04723 -1.09934 -2.98195 0.12378 0.10160 -3.07585 -0.06065 3.09339 3.13775 0.00861 -2.57625 1.62204 -0.49346 0.60032 -1.48457 2.68312 -1.14853 3.01801 1.00353 3.03297 0.91632 -1.09816 0.97806 -1.13859 3.13011 -3.11926 1.03094 -0.98983 -1.01451 3.13569 1.11492 1.00961 -1.12337 3.13904 1.04052 3.13779 -1.04646 -3.11084 -1.01357 1.08537 -1.08073 1.01654 3.11547 3.13560 0.00682 -0.00098 -3.12976 -3.13975 0.01809 -0.00321 -3.12856 0.00366 -3.13722 3.13233 -0.00855 0.00475 -3.13537 3.12996 -0.01016 -0.00213 3.13943 3.13874 -0.00288 -0.00210 3.13952 3.13801 -0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.004990 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.774910e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 10 11 7 11 15 6 8 26 10 11 13 7 10 14 9 22 23 12 24 25 16 27 28 17 18 29 30 31 32 33 34 35 36 37 19 38 20 39 21 40 21 41 42 1.2678 1.266 1.4134 1.4106 1.4795 1.4054 1.4794 1.0201 1.4387 1.4187 1.4609 1.3968 1.4744 1.5115 1.5511 1.1077 1.1011 1.5456 1.1107 1.1114 1.5441 1.1081 1.1087 1.411 1.4107 1.1055 1.1093 1.101 1.105 1.1027 1.0999 1.1065 1.1056 1.1069 1.4116 1.0943 1.4118 1.0939 1.414 1.0954 1.414 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 11 6 6 8 10 10 11 4 4 7 3 3 6 4 4 4 9 9 22 8 8 8 12 12 24 1 1 5 2 2 3 9 9 9 16 16 27 5 5 17 7 7 7 29 29 30 3 3 3 32 32 33 12 12 12 35 35 36 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 15 15 8 26 26 11 13 13 7 10 10 6 14 14 9 22 23 22 23 23 12 24 25 24 25 25 5 6 6 3 5 5 16 27 28 27 28 28 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 20 39 39 21 40 40 21 41 41 20 42 42 123.084 121.0712 115.8369 126.6797 115.9954 115.216 125.6951 117.2558 116.9647 121.1386 119.0011 119.7777 120.8052 118.294 120.8697 114.2097 107.4976 107.7682 109.2623 110.704 107.1171 113.9269 107.8711 109.8039 109.0951 109.5652 106.2828 119.9423 124.8793 115.1744 122.4289 122.6704 114.9007 112.7272 109.4543 108.8922 109.5651 109.7208 106.2733 119.1826 120.0777 120.739 109.376 112.6658 112.315 107.4739 107.5529 107.2158 111.3807 110.5514 107.1423 109.5448 108.363 109.7982 110.9877 111.5035 111.0791 107.7706 107.5278 107.7968 119.5569 119.7745 120.6645 119.4717 119.8332 120.6885 120.1613 119.6755 120.1632 120.2474 119.6276 120.1249 119.823 120.0931 120.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 11 11 15 15 7 7 15 15 7 7 7 11 11 11 8 8 26 26 6 6 6 26 26 26 11 11 13 13 10 10 13 13 10 10 11 11 4 4 10 10 4 4 7 7 3 3 3 6 6 6 4 4 4 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 27 27 27 28 28 28 5 5 18 18 5 5 17 17 13 13 38 38 13 13 39 39 17 17 40 40 18 18 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 11 11 11 11 15 15 15 15 15 15 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 7 7 7 7 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 14 6 14 2 5 2 5 32 33 34 32 33 34 7 10 7 10 9 22 23 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179.3322 -0.5851 -0.1183 179.876 179.8395 -0.1662 -0.1242 179.8815 179.7927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:16,14,15,12,9,21,19,20,17,18,8,7,13,6,10,11,4,3,5,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1NNNC3C3CCC3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s4;s8;s1s5s6;s2s3s5;s9;s5;s7;s3;s12;s13;s13;s17;s18;s19s20;s8;s8;s9;s9;s4;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.615303 0.000000 4.064996 2.295155 0.000000 2.838730 5.487983 3.737392 0.000000 2.287019 2.330099 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85924 0.96892 0.84150 1.27252 1.06889 1.08255 0.40941 0.19768 0.36923 1.13241 0.85927 0.96733 0.83956 1.14237 1.21345 1.06853 0.28969 0.36181 0.35714 1.15918 0.83107 0.81937 0.72840 0.98090 0.97631 1.12589 0.09738 0.14355 0.35480 1.15936 0.83089 0.83500 0.80511 1.01240 0.94668 1.08718 0.20785 0.09233 0.35387 1.15925 0.83090 0.82140 0.77751 0.99031 0.97176 1.10999 0.19106 0.12242 0.39203 1.17423 0.81398 0.74373 0.41282 0.85912 0.90734 0.85156 0.09360 -0.00936 0.10028 1.17430 0.81402 0.75386 0.30655 0.84120 0.91702 0.82886 -0.06853 0.00519 0.16632 1.17432 0.81418 0.72745 0.66827 0.90221 0.80602 0.92028 0.13745 0.10253 0.21765 1.17431 0.81421 0.72754 0.59540 0.87810 0.91183 0.87006 0.11992 0.21973 0.05367 1.17446 0.81385 0.79037 0.21770 0.86491 0.87940 0.77778 0.09764 0.07668 0.15501 1.17436 0.81432 0.78650 0.14672 0.86007 0.85420 0.81904 0.07830 0.14228 0.14226 1.17427 0.81426 0.72464 0.60377 0.88421 0.92109 0.85999 0.10936 0.19019 0.04964 1.17437 0.81406 0.76278 0.31639 0.82573 0.90282 0.84915 -0.14948 -0.10244 0.11935 1.17414 0.81427 0.72183 0.71903 0.89186 0.92453 0.93628 0.16857 0.19348 0.22355 1.17423 0.81435 0.73143 0.71530 0.98702 0.76725 0.93618 0.22111 0.09142 0.18985 1.17422 0.81433 0.72567 0.67934 0.89112 0.92161 0.90718 0.16810 0.23058 0.19319 1.17437 0.81402 0.75722 0.52255 0.95315 0.88683 0.78631 0.13946 0.10434 0.20712 1.17436 0.81403 0.75695 0.52091 0.91294 0.91966 0.79450 0.02078 0.18876 0.23109 1.17438 0.81412 0.75516 0.51649 0.91629 0.90753 0.80128 -0.05246 0.17576 0.22100 1.17438 0.81412 0.75527 0.51567 0.93577 0.89051 0.79872 0.11460 0.03331 0.19541 1.17439 0.81414 0.75609 0.52342 0.93664 0.89055 0.79299 0.10414 0.06501 0.18759 0.51380 0.26570 0.50155 0.22837 0.51240 0.28853 0.51569 0.30518 0.50843 0.24259 0.51614 0.26982 0.51337 0.27957 0.51064 0.26550 0.50776 0.24110 0.50876 0.24883 0.51257 0.25639 0.51254 0.25554 0.49674 0.21462 0.51445 0.27204 0.51505 0.26474 0.51540 0.27762 0.51460 0.22198 0.51456 0.22526 0.51894 0.25167 0.51886 0.25148 0.51954 0.24966 4.3315 2.7334 -0.2878 5.1300 -110.2347 -115.8649 -129.9961 10.3179 -0.1159 8.7722 8.4639 2.8337 -11.2975 10.3179 -0.1159 8.7722 -96.0795 45.4551 -3.8657 -3.1736 -9.9903 27.5361 -13.5078 11.2244 -11.5769 -16.0653 -5839.2417 -2189.7138 -860.4622 -52.9742 -106.8281 -72.6581 18.6502 -173.4267 -16.9922 -1356.8237 -1204.9675 -516.4764 55.4098 -25.8530 -39.4578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:16,14,15,12,9,21,19,20,17,18,8,7,13,6,10,11,4,3,5,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1NNNC3C3CCC3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s4;s8;s1s5s6;s2s3s5;s9;s5;s7;s3;s12;s13;s13;s17;s18;s19s20;s8;s8;s9;s9;s4;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697204 0.000000 4.121664 2.346881 0.000000 2.887749 5.569025 3.729727 0.000000 2.344797 2.356791 2.384844 3.750176 0.000000 2.432884 4.168273 2.443458 1.405355 2.459367 0.000000 3.666454 3.641319 1.413359 2.440505 2.781550 1.396757 0.000000 2.965460 6.605341 4.987850 1.479369 4.523824 2.578246 3.764940 0.000000 4.086494 7.304707 5.604935 2.544847 5.383262 3.469374 4.365808 1.551062 0.000000 1.267782 3.692441 2.856367 2.481537 1.438741 1.474394 2.484005 3.123388 4.131654 0.000000 3.668716 1.266023 1.410579 4.304455 1.418663 2.902569 2.482712 5.356471 6.086429 2.542521 0.000000 4.115472 6.666628 5.177269 3.163129 4.944972 3.496388 4.170896 2.595996 1.545590 3.981427 5.553815 0.000000 2.748207 2.774792 3.717288 4.954877 1.460870 3.795852 4.241647 5.471072 6.339553 2.475727 2.454842 5.833264 0.000000 4.959146 4.855231 2.511473 2.904683 4.289948 2.530240 1.511521 4.208720 4.516688 3.882097 3.835388 4.465034 5.748499 0.000000 5.598179 2.746955 1.479537 4.948594 3.727291 3.799159 2.518944 6.275664 6.764974 4.334482 2.449049 6.284056 4.903831 2.895621 0.000000 5.614046 7.827051 6.353493 4.583618 6.312837 4.942285 5.405157 3.969300 2.572376 5.472532 6.797345 1.544094 7.151551 5.439928 7.281629 0.000000 3.040260 3.799887 4.682912 5.478329 2.476901 4.467312 5.057342 5.668971 6.313043 3.121947 3.513109 5.622622 1.410959 6.514395 5.884281 6.793937 0.000000 3.714382 3.012638 4.417465 5.922299 2.487927 4.778727 5.120110 6.534758 7.559051 3.518700 3.096452 7.176036 1.410670 6.606862 5.407188 8.532421 2.452650 0.000000 4.147281 4.752093 5.985948 6.790765 3.770552 5.833393 6.442374 6.871746 7.523517 4.434197 4.718803 6.840419 2.438963 7.912264 7.107083 7.935738 1.411635 2.828378 0.000000 4.664808 4.147980 5.779818 7.154251 3.777185 6.075234 6.491319 7.601992 8.594862 4.722111 4.416295 8.163121 2.437773 7.988061 6.716335 9.463856 2.826483 1.411772 2.446933 0.000000 4.846470 4.897826 6.450339 7.533096 4.278933 6.522671 7.058851 7.751959 8.582390 5.096093 5.086879 8.021250 2.818102 8.563961 7.469425 9.204203 2.449067 2.450227 1.414010 1.413991 0.000000 3.632235 7.454599 5.798198 2.097868 5.361975 3.382100 4.536681 1.107737 2.183231 3.931323 6.204140 3.534907 6.268202 4.832361 7.046087 4.750320 6.528545 7.207713 7.663632 8.250908 8.456344 0.000000 2.162603 6.347650 5.085522 2.096462 4.093563 2.726214 4.070244 1.101101 2.196776 2.702419 5.156571 2.832524 4.797525 4.838122 6.487682 4.268794 4.855128 5.862546 5.962689 6.808387 6.854440 1.776936 0.000000 4.603914 8.225445 6.645047 3.465855 6.189157 4.438793 5.434219 2.167235 1.110736 4.902791 7.021842 2.178486 6.991799 5.620127 7.846152 2.797862 6.814343 8.204927 7.908807 9.133356 9.004753 2.441736 2.543353 0.000000 4.941190 7.756201 5.821854 2.796786 6.018371 3.845082 4.489591 2.192939 1.111367 4.804284 6.529216 2.185050 7.117963 4.262736 6.816869 2.803585 7.213923 8.306306 8.480382 9.426291 9.506647 2.539260 3.110634 1.777945 0.000000 3.863481 6.060810 3.990131 1.020075 4.500832 2.066940 2.613810 2.124832 2.924604 3.357810 4.820303 3.694590 5.794394 2.546633 4.989844 4.941834 6.414375 6.685738 7.745105 7.972025 8.440689 2.396889 2.979617 3.857794 2.777313 0.000000 4.000473 5.805858 4.202490 2.842965 4.323115 2.856219 3.245927 2.837344 2.181174 3.529803 4.707146 1.108088 5.372991 3.519403 5.225185 2.181291 5.343264 6.696796 6.658697 7.784509 7.771788 3.861837 3.156514 3.094507 2.543696 3.309496 0.000000 3.580072 6.429533 5.290013 3.497889 4.567069 3.617146 4.464343 2.810041 2.174355 3.668231 5.378417 1.108721 5.216113 5.078418 6.516559 2.183770 4.805672 6.579896 5.929060 7.437581 7.162149 3.787450 2.596027 2.525244 3.094775 4.249246 1.773600 0.000000 5.017810 5.663866 3.364899 2.607442 4.775536 2.682335 2.148425 3.654060 3.677965 4.109777 4.565674 3.714353 6.202389 1.105548 3.897534 4.570079 6.787030 7.198798 8.197189 8.540453 8.982483 4.266067 4.433395 4.765184 3.275195 2.167055 2.872891 4.495619 0.000000 5.425092 5.376681 3.087415 3.207022 4.865508 3.054035 2.192580 4.583752 5.078717 4.407914 4.400466 5.300119 6.314490 1.109268 3.303423 6.310738 7.217715 7.010624 8.589315 8.416435 9.121647 4.987256 5.283678 6.140796 4.723713 2.590800 4.452715 5.930909 1.785829 0.000000 5.783651 4.865708 2.666731 3.943251 4.773614 3.415709 2.181911 5.179747 5.300929 4.630525 4.045634 5.013030 6.194083 1.101019 2.523522 5.785164 6.934925 7.038783 8.317471 8.403107 8.971661 5.864235 5.774451 6.406805 5.003272 3.622124 3.977439 5.643317 1.780078 1.779234 0.000000 6.137054 3.375816 2.145280 5.308975 4.333070 4.241281 2.920263 6.544748 6.783434 4.879823 3.117930 6.136997 5.498455 2.980827 1.105038 6.931654 6.287371 6.159286 7.528013 7.419359 8.029202 7.381835 6.819713 7.869282 6.765076 5.318607 5.036177 6.450593 3.821949 3.586728 2.265449 0.000000 6.060867 3.604246 2.133142 5.041908 4.410173 4.082582 2.775767 6.466186 7.031585 4.819878 3.242311 6.760499 5.648123 2.761235 1.102655 7.777073 6.728022 6.042206 7.961109 7.390431 8.252380 7.102859 6.803101 8.127111 6.953122 4.881990 5.720782 7.103891 3.849947 2.794866 2.426436 1.803393 0.000000 5.975238 2.198292 2.087603 5.776994 3.846444 4.521110 3.391049 7.072064 7.635655 4.755052 2.436940 7.086793 4.768497 3.970967 1.099890 8.106332 5.799554 5.051444 6.884943 6.266619 7.089053 7.856380 7.154388 8.689780 7.779872 5.913268 6.050837 7.190110 4.969425 4.325107 3.615719 1.787923 1.801992 0.000000 6.022011 8.698265 7.297845 5.179444 7.024670 5.685173 6.314794 4.280740 2.837115 6.093786 7.655175 2.198277 7.745458 6.400950 8.302901 1.106491 7.268267 9.120495 8.306381 9.964685 9.605555 4.910518 4.486938 2.608341 3.161666 5.573148 3.107510 2.549176 5.499988 7.211557 6.822773 8.000605 8.790215 9.111744 0.000000 5.973068 7.668418 6.408881 5.255417 6.369611 5.348565 5.663581 4.792632 3.536614 5.751053 6.762191 2.204092 7.116705 5.776111 7.248371 1.105571 6.647996 8.521176 7.735974 9.390941 9.048456 5.675501 4.958905 3.813302 3.821822 5.672105 2.529102 2.533002 5.022409 6.749708 5.954695 6.791216 7.862239 7.993392 1.786989 0.000000 6.283053 8.246978 6.548766 4.758039 6.868953 5.231294 5.516297 4.297567 2.841220 6.011649 7.198042 2.199727 7.854283 5.242535 7.328003 1.106879 7.638764 9.207128 8.847468 10.229462 10.073122 4.966363 4.834387 3.164344 2.618726 4.888477 2.549914 3.110700 4.267920 6.045903 5.516292 6.905449 7.709077 8.238340 1.785277 1.787601 0.000000 2.932205 4.198272 4.657182 5.094719 2.686522 4.191187 4.831186 5.133214 5.553534 3.014606 3.715008 4.717625 2.173005 6.189589 5.896529 5.793602 1.094350 3.439996 2.183131 3.920754 3.444692 6.072938 4.349593 6.022645 6.474738 6.048469 4.510707 3.852642 6.308811 6.996923 6.598256 6.143311 6.768853 5.972980 6.249006 5.604336 6.679886 0.000000 4.093509 2.837149 4.168623 5.918137 2.705504 4.766622 4.947808 6.722507 7.845091 3.716077 2.980936 7.581986 2.172992 6.361208 5.015014 8.985430 3.440010 1.093885 3.922174 2.183124 3.445255 7.320197 6.178172 8.566230 8.487718 6.556941 7.014308 7.116022 7.072273 6.616588 6.786962 5.899008 5.500607 4.604346 9.634322 9.036804 9.560055 4.336813 0.000000 4.772696 5.666766 6.813771 7.391324 4.648182 6.528310 7.189364 7.294061 7.786061 5.171729 5.609227 7.014839 3.430859 8.613758 7.939264 7.962587 2.173431 3.923791 1.095422 3.441188 2.180814 8.098207 6.344410 8.057360 8.790287 8.375141 6.956071 6.020429 8.797170 9.357511 9.002391 8.258820 8.835357 7.757066 8.229626 7.690406 8.943665 2.512127 5.017579 0.000000 5.559960 4.747118 6.489227 7.979594 4.658117 6.910615 7.267623 8.487140 9.557811 5.608063 5.151982 9.192364 3.429593 8.737579 7.308359 10.520206 3.921875 2.173022 3.440913 1.095402 2.180369 9.069079 7.712958 10.102402 10.363970 8.747417 8.791929 8.491347 9.360233 9.074754 9.142319 8.080471 7.904351 6.759568 11.027320 10.465303 11.263317 5.016139 2.511627 4.348673 0.000000 5.828817 5.882875 7.529862 8.576543 5.374654 7.600990 8.154400 8.724242 9.537510 6.162339 6.154798 8.967752 3.913825 9.659082 8.510057 10.102770 3.441770 3.442572 2.180311 2.180195 1.095724 9.398418 7.784277 9.894486 10.493354 9.496457 8.772295 8.059544 10.069209 10.214719 10.057697 9.059005 9.298520 8.077024 10.445664 9.915189 11.010405 4.351372 4.351446 2.513826 2.513012 0.000000 0.4177784 0.2097086 0.1636436 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= 244 244 244 244 244 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12559 LenP2D= 39444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.73D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -935.267574030336 -934.910355454107 0.357218576229 -935.596153061879 -0.685797607772 -935.709171270372 -0.113018208493 -935.768800526866 -0.059629256494 -935.783003511335 -0.014202984468 -935.785894451965 -0.002890940630 -935.786040009612 -0.000145557648 -935.786074927451 -0.000034917839 -935.786023091906 0.000051835545 -935.786021328094 0.000001763811 -935.786023978859 -0.000002650764 -935.786023956529 0.000000022329 -935.786024054607 -0.000000098078 -935.786024068066 -0.000000013459 -935.786024068558 -0.000000000492 -935.786024068602 -0.000000000043 -935.786024068631 -0.000000000030 -935.786024069 18 9.318606803388e+02 -5.597291557741e+03 2.021128517112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70416274e+00 1.07540459e+00 -1.13223384e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001367933 -0.075555752 0.022094571 -0.053081105 0.029779595 -0.028398195 -0.003094463 -0.000027220 -0.001961458 -0.001516164 0.002385140 -0.020798293 0.003174758 0.010215786 -0.001465808 -0.001404127 -0.016844083 0.018712774 -0.008585411 0.005059688 -0.006630867 0.000554814 -0.018060667 0.017889934 -0.001739530 -0.003555093 -0.000053625 -0.003039552 0.072267249 -0.023162656 0.048294268 -0.020363541 0.023678652 -0.002143117 0.001734736 -0.002147571 0.014562740 0.006860516 0.002207016 0.008748785 0.004857346 0.001984956 -0.006722517 0.000665450 -0.002633446 -0.000387078 0.000155380 -0.006157402 0.007143794 -0.001237680 -0.001700585 0.002556147 0.005913283 0.003473687 -0.000000237 -0.008875333 -0.004698568 -0.008639620 0.004167136 0.003074501 -0.008586466 -0.004961419 -0.001552402 0.000586508 0.000920180 -0.004195071 0.005553095 0.008956583 0.004063012 -0.000713980 -0.001359615 -0.000787103 0.001910876 0.003511658 0.001647540 -0.000305461 -0.000436641 0.005183739 0.000666974 -0.000358905 0.000035120 0.000514818 -0.000719503 0.001113069 -0.001073195 -0.001483659 -0.000015931 0.000769818 0.003730279 0.001926972 -0.000936506 0.001858314 -0.001840174 0.001811916 0.000147511 -0.000214556 0.001973866 0.000198357 0.001223515 0.004880518 -0.007548622 0.004356813 0.002876925 -0.006021516 0.000643491 -0.001153675 0.001578806 -0.006401044 0.004496107 0.005430129 0.002886097 0.000778058 0.000514729 -0.000868851 0.000737773 0.001027619 0.001012591 0.000023258 -0.003781779 -0.001947395 -0.003607165 0.001797212 0.001234759 -0.004518515 -0.002541655 -0.000811806 0.075555752 0.013578584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.804012544509 -935.804025090436 -0.000012545927 -935.804023694890 0.000001395546 -935.804025215011 -0.000001520122 -935.804025256139 -0.000000041128 -935.804025263657 -0.000000007518 -935.804025264587 -0.000000000930 -935.804025264655 -0.000000000069 -935.804025264670 -0.000000000015 -935.804025265 9 9.311441960388e+02 -5.563608182407e+03 2.004818561924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.735262 -18.734655 -14.063665 -14.055040 -14.009199 -10.031120 -10.007029 -9.964058 -9.951886 -9.944153 -9.938275 -9.921553 -9.917434 -9.904013 -9.903297 -9.902662 -9.902353 -9.901984 -9.890503 -9.888953 -9.881583 -0.976535 -0.946261 -0.888283 -0.858886 -0.844684 -0.769147 -0.733801 -0.706478 -0.694422 -0.672775 -0.660559 -0.655634 -0.636575 -0.591477 -0.579717 -0.563516 -0.543328 -0.540589 -0.526689 -0.506352 -0.492339 -0.455982 -0.443554 -0.436006 -0.424205 -0.422365 -0.410658 -0.397050 -0.394060 -0.389988 -0.384295 -0.382259 -0.381264 -0.375535 -0.369263 -0.368045 -0.363737 -0.349395 -0.347587 -0.339883 -0.332004 -0.320061 -0.314509 -0.312151 -0.304657 -0.300911 -0.290397 -0.280847 -0.279332 -0.240375 -0.237875 -0.230632 -0.217241 -0.212566 -0.199946 -0.159541 -0.066543 -0.034774 -0.030512 -0.019108 0.042496 0.061158 0.063593 0.074897 0.088631 0.092512 0.098719 0.100407 0.102928 0.109754 0.121125 0.122233 0.128596 0.136117 0.138368 0.142749 0.146139 0.146477 0.153343 0.158905 0.160001 0.165018 0.169619 0.172833 0.176783 0.178210 0.185447 0.193643 0.200021 0.205813 0.211968 0.215365 0.222538 0.225261 0.233265 0.236591 0.243260 0.248630 0.253088 0.261997 0.266536 0.271853 0.278456 0.283263 0.289055 0.289913 0.297626 0.304158 0.305876 0.309797 0.317255 0.324882 0.335681 0.344218 0.349655 0.354419 0.359316 0.361571 0.366170 0.370389 0.373158 0.387076 0.388405 0.394245 0.397962 0.401009 0.405081 0.415258 0.423298 0.429322 0.436713 0.443053 0.447712 0.455447 0.464406 0.467760 0.474463 0.479030 0.486148 0.494714 0.511742 0.513966 0.535617 0.544465 0.555517 0.583123 0.595079 0.607006 0.618287 0.625984 0.633240 0.644262 0.658954 0.666978 0.689352 0.694922 0.710766 0.739695 0.757366 0.765134 0.794819 0.815746 0.838008 0.848874 0.860681 0.871516 0.875931 0.894165 0.905574 0.911411 0.922578 0.936698 0.941056 0.952696 0.969647 0.974625 0.988947 1.004546 1.008055 1.021135 1.023540 1.057227 1.059497 1.068022 1.084664 1.086919 1.094587 1.103831 1.115959 1.127115 1.138946 1.150819 1.159000 1.194412 1.210444 1.220044 1.226566 1.237751 1.243919 1.266403 1.288325 1.338630 1.365123 1.394382 1.445550 1.489187 1.522907 1.554569 1.713877 1.758665 22.299011 22.386974 22.417773 22.504800 22.538086 22.549528 22.567881 22.591972 22.598205 22.618102 22.639841 22.653878 22.670134 22.679080 22.716923 22.778043 31.486245 31.539870 31.549975 41.569017 41.587424 29.116873 29.117335 22.045665 22.044152 22.047247 15.958217 15.956030 15.956224 15.954996 15.956249 15.956871 15.955491 15.958636 15.954412 15.954526 15.955866 15.956140 15.956140 15.958164 15.958750 15.957709 2.198296 2.519925 2.179538 2.128488 1.921624 1.538306 1.613134 1.442603 1.497145 1.614305 1.593870 1.650232 1.620550 1.691798 1.652282 1.521700 1.516797 1.590542 1.293593 1.422146 1.346499 1.237500 1.142750 1.478660 1.347373 1.224326 1.266828 1.481246 1.190644 1.124989 1.257837 1.415539 1.456042 1.235724 1.314270 1.307045 1.209486 1.987636 1.725495 1.513142 1.268114 1.078624 1.267001 1.396661 1.345254 1.358346 1.332544 1.243696 1.178615 1.782635 1.760627 1.993615 1.507795 1.743285 2.322567 1.847125 1.880276 1.635536 1.414686 2.127254 1.272064 1.930289 1.628115 1.219865 1.285787 1.159839 1.432548 1.561577 1.346072 1.302244 1.397830 1.606377 1.213882 1.135843 1.218031 1.052878 1.301379 1.412653 1.304880 1.399608 1.617561 1.322747 1.223260 1.411555 1.254241 1.584279 1.822663 1.357382 1.044604 1.511693 1.248962 1.322727 1.406064 1.135550 1.505245 1.595953 1.503780 1.867352 1.526313 1.433699 1.401136 1.473112 1.397246 1.539669 1.492041 1.452906 1.908555 1.357034 1.362344 1.619258 1.508023 1.790507 2.173333 1.671700 1.799448 1.626578 1.966611 1.952861 1.738311 2.035320 1.939806 1.686042 1.571458 1.691946 1.951398 1.787806 1.908468 1.966302 1.882575 1.941902 2.513877 1.926465 2.028361 1.950669 2.147515 2.345554 2.174796 2.358178 2.274954 1.817759 1.927960 3.149242 2.052193 2.125946 3.023173 2.082446 2.030689 2.116668 2.038478 2.439413 3.033406 2.118823 2.004487 2.151925 2.430464 2.264129 2.377638 2.602656 2.421944 2.672220 2.764254 2.642122 2.701270 2.904507 2.724981 2.929946 2.883632 2.798548 2.849647 2.803508 2.804528 2.893131 2.893441 3.060742 2.906911 2.895871 2.845325 2.820949 2.811113 2.924907 2.795137 2.661636 3.032843 2.717305 2.616803 2.806422 2.790327 2.695888 2.595084 2.682224 2.676079 2.712237 2.771952 2.629201 2.843074 2.778478 2.659571 2.775372 2.788348 2.743976 2.826340 3.012333 2.812237 2.751166 3.806461 3.205395 3.950445 4.018343 5.176936 5.223568 57.405662 57.410223 57.396536 57.414235 57.406975 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85916 0.97202 0.86782 1.27737 1.03086 1.06997 0.43153 0.23282 0.37611 1.13251 0.85919 0.97099 0.86258 1.09248 1.22708 1.06459 0.29256 0.39256 0.37235 1.15916 0.83108 0.82087 0.71793 0.98492 0.97319 1.13080 0.09472 0.11627 0.37074 1.15907 0.83126 0.80898 0.75051 1.02231 0.95869 1.13462 0.23515 0.12539 0.38615 1.15923 0.83090 0.81973 0.78002 1.00111 0.97176 1.10689 0.19798 0.11797 0.37244 1.17425 0.81406 0.74594 0.38709 0.85090 0.90521 0.85427 0.01893 -0.03452 0.12900 1.17431 0.81407 0.75170 0.32777 0.82610 0.91502 0.83103 -0.05659 -0.01571 0.18103 1.17431 0.81422 0.72817 0.66762 0.92876 0.78368 0.91928 0.14778 0.10904 0.16944 1.17434 0.81423 0.72761 0.60044 0.87531 0.91031 0.85983 0.12843 0.18714 0.04632 1.17450 0.81390 0.78785 0.24084 0.85641 0.86397 0.77669 0.12376 0.07186 0.15998 1.17440 0.81436 0.78550 0.15535 0.85523 0.84108 0.81747 0.07658 0.15743 0.14575 1.17430 0.81429 0.72482 0.60497 0.88304 0.91870 0.85188 0.12111 0.19410 0.04948 1.17437 0.81403 0.76292 0.32915 0.83501 0.86550 0.86831 -0.15173 -0.03586 0.02903 1.17416 0.81430 0.72028 0.72905 0.88787 0.92291 0.93058 0.17541 0.20853 0.24595 1.17423 0.81435 0.73295 0.71711 0.99789 0.75513 0.94239 0.23778 0.08319 0.18932 1.17426 0.81436 0.72437 0.68991 0.88739 0.91434 0.89724 0.17699 0.22557 0.18702 1.17439 0.81402 0.75670 0.53082 0.93569 0.85561 0.82030 0.15263 0.11240 0.18563 1.17439 0.81403 0.75740 0.52738 0.90190 0.88001 0.82932 0.03097 0.18399 0.22317 1.17441 0.81415 0.75530 0.52546 0.90147 0.87119 0.83381 -0.03675 0.18502 0.19623 1.17441 0.81415 0.75553 0.52525 0.92387 0.85527 0.82721 0.12773 0.06436 0.15174 1.17443 0.81417 0.75611 0.53557 0.92113 0.86048 0.81919 0.09780 0.12188 0.13704 0.51609 0.27376 0.50574 0.21565 0.51164 0.29892 0.51333 0.31171 0.50325 0.20678 0.51495 0.28008 0.51317 0.28216 0.50604 0.25248 0.50539 0.24731 0.51074 0.23701 0.51103 0.25283 0.51228 0.25132 0.50127 0.20905 0.51063 0.27990 0.51113 0.27233 0.51087 0.28518 0.51441 0.24391 0.51378 0.24102 0.51591 0.25881 0.51583 0.25870 0.51596 0.25709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.250179 -0.266892 -0.199686 -0.412151 -0.358038 0.154881 0.251246 -0.442299 -0.323964 0.130238 0.176853 -0.336690 0.509274 -0.809049 -0.644323 -0.691448 -0.338193 -0.322569 -0.220288 -0.219535 -0.237786 0.210158 0.278614 0.189441 0.174959 0.289964 0.204970 0.204672 0.241484 0.247297 0.252253 0.236146 0.236403 0.289678 0.209478 0.216545 0.203946 0.241673 0.245205 0.225278 0.225478 0.226956 0.00000 1.75791403e+00 1.03548653e+00 1.62979765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4682 2.6319 0.4143 5.2022 -111.8586 -115.7846 -126.5443 12.3330 0.8517 10.2868 6.2039 2.2779 -8.4818 12.3330 0.8517 10.2868 -99.1909 41.2406 6.0802 -0.6232 -22.0049 38.7230 -14.1562 1.2555 -9.4621 -19.2810 -5633.5710 -2455.0310 -915.1030 94.7461 -158.3542 8.8774 -60.2804 -180.6746 -86.0073 -1379.2158 -1143.5486 -571.9518 30.7151 -27.7122 0.4401 0 -935.8040253 6.246E-9 1.479E-5 4.6124313,1.6935664,-6.3059977,9.1692774,0.6332381,7.648021 C01 [X(C16H21N3O2)] 1.757914 1.0354865 0.1629798 @ -0.000012884 -0.000046591 0.000015422 -0.000008390 0.000009137 -0.000001380 -0.000000325 -0.000008567 -0.000005386 0.000021256 0.000013935 -0.000001561 -0.000042080 -0.000035714 0.000010387 -0.000061774 -0.000007606 0.000009597 -0.000007880 0.000005346 0.000009823 -0.000007748 -0.000030685 0.000018661 0.000022210 -0.000016795 -0.000004304 0.000049654 0.000045870 -0.000030530 0.000032531 0.000033040 0.000004854 -0.000003955 0.000000674 -0.000008626 0.000039581 0.000033338 0.000007704 0.000014272 0.000014647 -0.000015644 -0.000009305 -0.000019932 0.000009529 -0.000010304 0.000000546 -0.000008617 -0.000016625 -0.000010979 0.000000470 -0.000003977 -0.000018477 -0.000007565 0.000002632 0.000005026 0.000001472 0.000004403 -0.000001695 0.000004193 -0.000006689 0.000000422 -0.000006434 -0.000014558 0.000000087 -0.000012136 -0.000004824 -0.000000306 -0.000007641 0.000009686 0.000008089 -0.000008145 0.000002638 0.000003091 -0.000000632 0.000008483 0.000011646 -0.000005078 0.000000957 -0.000000747 0.000006565 0.000002479 -0.000000958 -0.000003515 -0.000001202 -0.000008507 0.000008895 0.000004049 -0.000005084 0.000008056 -0.000007947 -0.000004453 0.000008465 0.000000912 0.000007456 0.000003894 0.000001114 0.000003818 0.000005112 0.000001208 0.000002424 0.000004451 0.000000956 0.000003597 -0.000002860 -0.000001911 0.000003871 -0.000002375 0.000003881 0.000003476 -0.000003525 -0.000001767 0.000002405 -0.000005643 -0.000003395 -0.000000920 0.000004960 0.000003545 0.000001990 -0.000002960 0.000000844 0.000002885 0.000001871 0.000000250 0.000001199 0.000000173 266.19009999999986 AuxInfo=1/0/N:16,14,15,12,9,21,19,20,17,18,8,7,13,6,10,11,4,3,5,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1NNNC3C3CCC3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s4;s8;s1s5s6;s2s3s5;s9;s5;s7;s3;s12;s13;s13;s17;s18;s19s20;s8;s8;s9;s9;s4;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000208320 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:16,14,15,12,9,21,19,20,17,18,8,7,13,6,10,11,4,3,5,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1NNNC3C3CCC3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s4;s8;s1s5s6;s2s3s5;s9;s5;s7;s3;s12;s13;s13;s17;s18;s19s20;s8;s8;s9;s9;s4;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16356.inp" -scrdir="/scratch/" chk=000208320-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 000208320 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000095 0.000037 0.094801 0.026605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.998308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.8413892756 252 588 252 77 77 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:16,14,15,12,9,21,19,20,17,18,8,7,13,6,10,11,4,3,5,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1NNNC3C3CCC3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s4;s8;s1s5s6;s2s3s5;s9;s5;s7;s3;s12;s13;s13;s17;s18;s19s20;s8;s8;s9;s9;s4;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697205 0.000000 4.121664 2.346882 0.000000 2.887749 5.569026 3.729727 0.000000 2.344797 2.356791 2.384845 3.750177 0.000000 2.432884 4.168273 2.443458 1.405356 2.459368 0.000000 3.666454 3.641319 1.413358 2.440505 2.781550 1.396757 0.000000 2.965460 6.605341 4.987850 1.479369 4.523825 2.578245 3.764940 0.000000 4.086495 7.304707 5.604935 2.544847 5.383262 3.469374 4.365808 1.551062 0.000000 1.267782 3.692441 2.856367 2.481537 1.438741 1.474394 2.484005 3.123388 4.131654 0.000000 3.668716 1.266023 1.410579 4.304455 1.418664 2.902569 2.482712 5.356471 6.086429 2.542522 0.000000 4.115473 6.666628 5.177269 3.163129 4.944973 3.496388 4.170896 2.595996 1.545589 3.981427 5.553816 0.000000 2.748206 2.774792 3.717288 4.954877 1.460870 3.795852 4.241646 5.471071 6.339553 2.475727 2.454842 5.833264 0.000000 4.959146 4.855231 2.511472 2.904683 4.289948 2.530240 1.511521 4.208720 4.516687 3.882096 3.835387 4.465034 5.748498 0.000000 5.598180 2.746955 1.479537 4.948594 3.727291 3.799159 2.518944 6.275664 6.764974 4.334483 2.449048 6.284056 4.903831 2.895621 0.000000 5.614046 7.827051 6.353492 4.583618 6.312837 4.942284 5.405156 3.969300 2.572376 5.472531 6.797345 1.544094 7.151550 5.439928 7.281629 0.000000 3.040261 3.799888 4.682912 5.478330 2.476901 4.467312 5.057342 5.668972 6.313044 3.121947 3.513109 5.622622 1.410960 6.514395 5.884282 6.793936 0.000000 3.714381 3.012638 4.417465 5.922298 2.487926 4.778727 5.120109 6.534758 7.559051 3.518699 3.096452 7.176036 1.410670 6.606861 5.407188 8.532420 2.452650 0.000000 4.147281 4.752093 5.985949 6.790766 3.770552 5.833394 6.442374 6.871746 7.523517 4.434197 4.718804 6.840419 2.438964 7.912263 7.107083 7.935737 1.411635 2.828379 0.000000 4.664808 4.147980 5.779818 7.154252 3.777184 6.075234 6.491319 7.601993 8.594863 4.722111 4.416295 8.163121 2.437774 7.988060 6.716335 9.463855 2.826483 1.411772 2.446934 0.000000 4.846469 4.897826 6.450339 7.533095 4.278933 6.522671 7.058850 7.751959 8.582390 5.096093 5.086879 8.021250 2.818102 8.563960 7.469424 9.204202 2.449067 2.450227 1.414011 1.413990 0.000000 3.632235 7.454599 5.798198 2.097868 5.361976 3.382100 4.536681 1.107737 2.183231 3.931323 6.204141 3.534907 6.268202 4.832361 7.046088 4.750320 6.528545 7.207713 7.663632 8.250908 8.456344 0.000000 2.162603 6.347650 5.085521 2.096461 4.093563 2.726213 4.070243 1.101101 2.196776 2.702419 5.156571 2.832523 4.797525 4.838121 6.487682 4.268793 4.855128 5.862546 5.962689 6.808387 6.854440 1.776936 0.000000 4.603915 8.225446 6.645047 3.465855 6.189158 4.438793 5.434219 2.167236 1.110736 4.902791 7.021843 2.178486 6.991799 5.620127 7.846152 2.797862 6.814344 8.204926 7.908807 9.133357 9.004753 2.441735 2.543353 0.000000 4.941190 7.756201 5.821853 2.796786 6.018371 3.845081 4.489590 2.192939 1.111367 4.804283 6.529215 2.185049 7.117962 4.262735 6.816869 2.803585 7.213923 8.306305 8.480381 9.426291 9.506646 2.539260 3.110633 1.777945 0.000000 3.863482 6.060811 3.990132 1.020075 4.500832 2.066940 2.613810 2.124831 2.924604 3.357810 4.820303 3.694590 5.794394 2.546633 4.989844 4.941834 6.414376 6.685738 7.745105 7.972026 8.440689 2.396889 2.979616 3.857793 2.777313 0.000000 4.000472 5.805858 4.202490 2.842966 4.323115 2.856219 3.245926 2.837344 2.181173 3.529802 4.707146 1.108088 5.372990 3.519403 5.225186 2.181291 5.343264 6.696796 6.658696 7.784508 7.771787 3.861837 3.156513 3.094507 2.543696 3.309495 0.000000 3.580072 6.429534 5.290013 3.497889 4.567070 3.617145 4.464343 2.810040 2.174354 3.668231 5.378418 1.108721 5.216113 5.078418 6.516559 2.183770 4.805673 6.579896 5.929060 7.437581 7.162149 3.787450 2.596026 2.525244 3.094774 4.249246 1.773599 0.000000 5.017810 5.663865 3.364898 2.607442 4.775536 2.682335 2.148425 3.654060 3.677965 4.109777 4.565673 3.714354 6.202388 1.105547 3.897534 4.570079 6.787030 7.198797 8.197189 8.540452 8.982482 4.266068 4.433395 4.765185 3.275195 2.167055 2.872892 4.495619 0.000000 5.425093 5.376682 3.087416 3.207022 4.865509 3.054035 2.192581 4.583752 5.078717 4.407914 4.400467 5.300119 6.314490 1.109268 3.303424 6.310738 7.217716 7.010624 8.589316 8.416435 9.121647 4.987256 5.283678 6.140796 4.723712 2.590800 4.452715 5.930909 1.785828 0.000000 5.783651 4.865708 2.666730 3.943251 4.773614 3.415708 2.181911 5.179746 5.300928 4.630524 4.045634 5.013030 6.194082 1.101019 2.523523 5.785164 6.934925 7.038783 8.317470 8.403107 8.971661 5.864235 5.774450 6.406805 5.003271 3.622124 3.977439 5.643317 1.780078 1.779234 0.000000 6.137053 3.375816 2.145279 5.308975 4.333070 4.241281 2.920263 6.544748 6.783434 4.879823 3.117929 6.136998 5.498455 2.980827 1.105038 6.931654 6.287371 6.159286 7.528012 7.419359 8.029201 7.381835 6.819713 7.869282 6.765075 5.318607 5.036178 6.450593 3.821949 3.586729 2.265449 0.000000 6.060868 3.604246 2.133142 5.041909 4.410173 4.082582 2.775768 6.466186 7.031585 4.819878 3.242311 6.760500 5.648123 2.761235 1.102656 7.777073 6.728023 6.042205 7.961110 7.390431 8.252380 7.102860 6.803101 8.127111 6.953122 4.881991 5.720783 7.103892 3.849947 2.794867 2.426436 1.803394 0.000000 5.975238 2.198291 2.087603 5.776994 3.846444 4.521110 3.391049 7.072064 7.635655 4.755052 2.436940 7.086793 4.768496 3.970967 1.099890 8.106331 5.799553 5.051444 6.884942 6.266618 7.089052 7.856380 7.154388 8.689780 7.779872 5.913269 6.050837 7.190110 4.969425 4.325107 3.615719 1.787923 1.801993 0.000000 6.022011 8.698266 7.297845 5.179444 7.024670 5.685173 6.314793 4.280740 2.837115 6.093786 7.655175 2.198277 7.745458 6.400949 8.302902 1.106490 7.268267 9.120494 8.306381 9.964685 9.605555 4.910518 4.486938 2.608342 3.161666 5.573148 3.107510 2.549176 5.499988 7.211557 6.822773 8.000604 8.790215 9.111743 0.000000 5.973068 7.668418 6.408881 5.255418 6.369612 5.348566 5.663581 4.792633 3.536614 5.751053 6.762191 2.204093 7.116705 5.776111 7.248372 1.105571 6.647996 8.521176 7.735973 9.390940 9.048455 5.675502 4.958905 3.813303 3.821822 5.672105 2.529102 2.533002 5.022409 6.749708 5.954695 6.791216 7.862240 7.993392 1.786989 0.000000 6.283054 8.246979 6.548766 4.758039 6.868954 5.231294 5.516297 4.297567 2.841219 6.011649 7.198043 2.199728 7.854284 5.242535 7.328004 1.106880 7.638765 9.207128 8.847468 10.229463 10.073122 4.966363 4.834387 3.164344 2.618725 4.888477 2.549915 3.110700 4.267921 6.045903 5.516292 6.905450 7.709078 8.238340 1.785276 1.787602 0.000000 2.932205 4.198272 4.657182 5.094719 2.686522 4.191187 4.831186 5.133215 5.553534 3.014606 3.715008 4.717625 2.173005 6.189588 5.896529 5.793602 1.094349 3.439995 2.183131 3.920753 3.444691 6.072938 4.349593 6.022646 6.474738 6.048469 4.510707 3.852642 6.308811 6.996923 6.598255 6.143311 6.768853 5.972979 6.249006 5.604336 6.679887 0.000000 4.093508 2.837148 4.168623 5.918137 2.705503 4.766622 4.947808 6.722507 7.845091 3.716077 2.980936 7.581985 2.172992 6.361208 5.015014 8.985429 3.440010 1.093885 3.922175 2.183124 3.445255 7.320197 6.178172 8.566230 8.487718 6.556941 7.014307 7.116022 7.072272 6.616588 6.786961 5.899007 5.500607 4.604345 9.634322 9.036804 9.560055 4.336813 0.000000 4.772695 5.666766 6.813771 7.391324 4.648182 6.528310 7.189363 7.294061 7.786061 5.171729 5.609227 7.014839 3.430859 8.613757 7.939264 7.962586 2.173431 3.923791 1.095421 3.441188 2.180814 8.098207 6.344410 8.057360 8.790286 8.375141 6.956071 6.020429 8.797169 9.357511 9.002390 8.258819 8.835358 7.757066 8.229626 7.690405 8.943665 2.512127 5.017579 0.000000 5.559960 4.747118 6.489227 7.979594 4.658117 6.910615 7.267624 8.487141 9.557812 5.608064 5.151983 9.192364 3.429594 8.737579 7.308359 10.520205 3.921875 2.173022 3.440914 1.095403 2.180369 9.069079 7.712958 10.102402 10.363970 8.747417 8.791929 8.491347 9.360233 9.074754 9.142319 8.080471 7.904351 6.759568 11.027321 10.465303 11.263318 5.016139 2.511628 4.348673 0.000000 5.828817 5.882875 7.529862 8.576544 5.374654 7.600990 8.154400 8.724243 9.537511 6.162339 6.154799 8.967752 3.913826 9.659082 8.510057 10.102769 3.441769 3.442572 2.180312 2.180195 1.095724 9.398418 7.784277 9.894486 10.493353 9.496457 8.772294 8.059544 10.069209 10.214719 10.057697 9.059005 9.298520 8.077023 10.445663 9.915188 11.010406 4.351372 4.351446 2.513826 2.513012 0.000000 C16H21N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:16,14,15,12,9,21,19,20,17,18,8,7,13,6,10,11,4,3,5,1,2/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1NNNC3C3CCC3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3s6;s4;s8;s1s5s6;s2s3s5;s9;s5;s7;s3;s12;s13;s13;s17;s18;s19s20;s8;s8;s9;s9;s4;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4177783 0.2097086 0.1636436 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= 14196 NPrTT= 72135 LenC2= 12559 LenP2D= 39444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.73D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -935.282356662925 -934.760221865156 0.522134797769 -935.514377370105 -0.754155504949 -935.789327619157 -0.274950249051 -935.791418833881 -0.002091214724 -935.802572073537 -0.011153239656 -935.803758937834 -0.001186864297 -935.803888202526 -0.000129264692 -935.803925599762 -0.000037397237 -935.803928095752 -0.000002495990 -935.804026577044 -0.000098481291 -935.804026356749 0.000000220295 -935.804027068206 -0.000000711458 -935.804027155311 -0.000000087104 -935.804027222649 -0.000000067339 -935.804027229974 -0.000000007325 -935.804027230190 -0.000000000216 -935.804027230233 -0.000000000043 -935.804027230256 -0.000000000023 -935.804027230 19 9.311441623882e+02 -5.563608104948e+03 2.004818526054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228750. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.78D+02 1.67D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 3.17D+02 2.77D+00. 126 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 9.49D-01 8.87D-02. 126 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.95D-04 1.03D-03. 77 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.86D-08 1.74D-05. 9 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 4.21D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.29D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.014 -10.193 219.270 7.676 5.110 145.158 419.657 -6.495 461.249 23.318 43.971 270.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4118.200S 2017-11-10T09:08:01.000+01:00 -18.73527 -18.73465 -14.06366 -14.05505 -14.00921 -10.03111 -10.00703 -9.96406 -9.95189 -9.94415 -9.93827 -9.92155 -9.91744 -9.90402 -9.90330 -9.90267 -9.90236 -9.90199 -9.89050 -9.88895 -9.88158 -0.97653 -0.94626 -0.88828 -0.85889 -0.84469 -0.76916 -0.73380 -0.70648 -0.69442 -0.67277 -0.66056 -0.65563 -0.63657 -0.59148 -0.57972 -0.56352 -0.54333 -0.54059 -0.52669 -0.50635 -0.49235 -0.45599 -0.44355 -0.43601 -0.42421 -0.42237 -0.41066 -0.39705 -0.39406 -0.38999 -0.38429 -0.38226 -0.38126 -0.37553 -0.36926 -0.36804 -0.36374 -0.34939 -0.34759 -0.33988 -0.33201 -0.32006 -0.31451 -0.31215 -0.30466 -0.30091 -0.29040 -0.28085 -0.27933 -0.24038 -0.23788 -0.23063 -0.21724 -0.21257 -0.19995 -0.15954 -0.06654 -0.03477 -0.03052 -0.01911 0.04249 0.06115 0.06359 0.07489 0.08862 0.09251 0.09872 0.10040 0.10292 0.10975 0.12113 0.12223 0.12860 0.13612 0.13836 0.14273 0.14613 0.14648 0.15334 0.15891 0.16000 0.16501 0.16961 0.17283 0.17678 0.17820 0.18544 0.19363 0.20002 0.20581 0.21197 0.21536 0.22252 0.22528 0.23325 0.23660 0.24326 0.24865 0.25309 0.26199 0.26652 0.27185 0.27847 0.28327 0.28904 0.28992 0.29764 0.30418 0.30587 0.30978 0.31725 0.32488 0.33566 0.34422 0.34966 0.35443 0.35931 0.36156 0.36617 0.37038 0.37316 0.38705 0.38840 0.39427 0.39794 0.40095 0.40509 0.41526 0.42327 0.42934 0.43670 0.44306 0.44772 0.45549 0.46440 0.46777 0.47447 0.47906 0.48619 0.49471 0.51174 0.51396 0.53556 0.54448 0.55552 0.58311 0.59508 0.60701 0.61828 0.62599 0.63324 0.64427 0.65895 0.66700 0.68935 0.69494 0.71074 0.73972 0.75740 0.76514 0.79478 0.81578 0.83798 0.84889 0.86071 0.87153 0.87592 0.89417 0.90557 0.91139 0.92259 0.93671 0.94108 0.95269 0.96967 0.97462 0.98895 1.00454 1.00805 1.02114 1.02354 1.05723 1.05950 1.06804 1.08466 1.08693 1.09456 1.10381 1.11595 1.12709 1.13895 1.15084 1.15900 1.19440 1.21041 1.22005 1.22656 1.23775 1.24389 1.26640 1.28832 1.33862 1.36508 1.39438 1.44553 1.48915 1.52293 1.55459 1.71395 1.75864 22.29901 22.38697 22.41778 22.50480 22.53809 22.54953 22.56788 22.59197 22.59820 22.61810 22.63984 22.65388 22.67014 22.67908 22.71692 22.77804 31.48625 31.53986 31.54997 41.56903 41.58743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.250088 -0.267039 -0.199484 -0.412118 -0.358193 0.155031 0.251017 -0.442187 -0.324065 0.130001 0.177043 -0.336731 0.509419 -0.809001 -0.644361 -0.691351 -0.338343 -0.322588 -0.220261 -0.219574 -0.237731 0.210130 0.278597 0.189455 0.174984 0.289963 0.204989 0.204688 0.241486 0.247289 0.252253 0.236156 0.236413 0.289663 0.209450 0.216527 0.203914 0.241745 0.245181 0.225284 0.225499 0.226938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C C C C C C C C C -0.250088 -0.267039 -0.199484 -0.122155 -0.358193 0.155031 0.251017 0.046540 0.040374 0.130001 0.177043 0.072947 0.509419 -0.067973 0.117871 -0.061459 -0.096598 -0.077407 0.005023 0.005925 -0.010793 0.00000 -1.80369367e+00 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