Gaussian 09 GINC-KIMIK2031 CBGUSER 000239749 EM64L-G09RevD.01 4-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 286.1748999999998 0 1 AuxInfo=1/0/N:20,22,21,16,15,14,13,12,17,19,18,8,7,10,11,9,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s6s9;s2s8;s10s11;s7;s8;s13;s14s15;s3s6;s1s4;s2s5;s17;s18;s19;s12;s13;s14;s15;s16;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30159.inp" -scrdir="/scratch/" chk=000239749.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 000239749 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 22 22 22 9 18 11 19 17 18 19 10 17 28 8 9 13 11 14 10 12 12 23 15 24 16 25 16 26 27 20 21 22 29 30 31 32 33 34 35 36 37 1.4056 1.4009 1.3929 1.4059 1.2109 1.1997 1.1974 1.4189 1.4202 1.0255 1.4196 1.4283 1.429 1.4384 1.4265 1.397 1.4267 1.3724 1.1019 1.3735 1.0887 1.3736 1.0913 1.4246 1.0898 1.0881 1.503 1.4888 1.4866 1.0987 1.0978 1.1042 1.1024 1.1009 1.1026 1.1029 1.1023 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 10 10 17 8 8 9 7 7 11 1 1 7 6 6 9 2 2 8 10 10 11 7 7 15 8 8 16 13 13 16 14 14 15 3 3 6 1 1 4 2 2 5 17 17 17 29 29 30 18 18 18 32 32 33 19 19 19 35 35 36 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 19 17 28 28 9 13 13 11 14 14 7 10 10 9 12 12 8 12 12 11 23 23 15 24 24 16 25 25 16 26 26 15 27 27 6 20 20 4 21 21 5 22 22 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 118.6981 123.1279 126.2683 114.7952 118.9053 118.3224 118.986 122.6894 117.5948 119.5729 122.8323 118.714 118.3611 122.7914 118.7601 122.5002 118.7384 112.8109 123.5335 123.5596 118.9889 119.4558 121.5434 120.2694 118.3475 121.382 120.2969 118.1062 121.5969 120.6715 120.6658 118.6627 120.2007 120.9188 118.8805 122.6142 124.2587 113.1261 122.7991 107.0267 130.1668 122.7435 106.3892 130.8602 112.4597 112.7525 109.5966 108.2069 106.684 106.8124 112.669 111.0084 110.4789 108.1676 107.3488 106.9269 112.7706 110.7298 110.5288 107.772 107.5765 107.2402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 19 19 11 11 17 17 28 28 10 10 28 28 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 11 11 1 1 7 7 6 6 9 9 2 2 8 8 7 7 24 24 8 8 25 25 13 13 26 26 3 3 3 6 6 6 1 1 1 4 4 4 2 2 2 5 5 5 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 9 18 18 11 11 19 19 10 10 10 10 17 17 17 17 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 10 4 21 8 12 5 22 9 12 9 12 3 20 3 20 11 14 11 14 1 10 1 10 15 24 15 24 2 12 2 12 16 25 16 25 6 12 6 12 11 23 11 23 10 23 10 23 16 26 16 26 15 27 15 27 14 27 14 27 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37 83.8938 -100.1867 5.9171 -174.9786 -152.3737 31.0792 3.8115 -177.0636 -173.851 5.7262 4.0798 -176.3431 2.1796 -178.1623 -175.6745 3.9835 0.1026 -179.9914 179.5645 -0.5294 176.2354 0.5072 -3.2054 -178.9336 0.5528 -179.0742 179.99 0.363 -177.1247 -0.5786 2.9726 179.5187 0.1504 -179.8837 -179.9487 0.0172 3.1919 -176.4014 178.9344 -0.6588 -179.3941 1.84 0.1831 -178.5827 176.616 -4.6449 0.436 179.1751 -0.1933 179.8534 179.4223 -0.531 0.2161 -179.8252 -179.7486 0.2101 -0.1969 179.8435 179.7573 -0.2022 -119.0254 118.2914 -0.5403 61.3231 -61.3601 179.8082 -2.607 -124.0977 117.4552 176.4077 54.9169 -63.5301 1.1107 -119.7403 121.5678 -179.8625 59.2865 -59.4054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11474 LenP2D= 36350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.19D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00017 0.00434 0.00720 0.01129 0.01339 0.01438 0.01456 0.01620 0.01704 0.01716 0.01743 0.01787 0.01869 0.01905 0.01941 0.01990 0.02031 0.02082 0.02091 0.02099 0.02158 0.02197 0.02248 0.02282 0.03741 0.03975 0.04477 0.06612 0.07001 0.07122 0.07369 0.07807 0.08022 0.14332 0.15568 0.15790 0.15884 0.15975 0.15997 0.16001 0.16012 0.16038 0.16052 0.16144 0.16305 0.16425 0.16462 0.16620 0.21023 0.21199 0.22007 0.22604 0.23390 0.23716 0.24282 0.24533 0.24617 0.24697 0.24987 0.25114 0.25877 0.26184 0.26444 0.28240 0.29320 0.32072 0.33009 0.33252 0.33307 0.33366 0.33398 0.33414 0.33600 0.33606 0.33767 0.33840 0.34014 0.34281 0.34691 0.34849 0.35051 0.35094 0.36181 0.37520 0.39092 0.39345 0.39532 0.40376 0.40867 0.41781 0.42249 0.42518 0.43582 0.44454 0.46551 0.47024 0.48011 0.48538 0.49409 0.51038 0.69163 0.89672 1.00181 1.01701 RFO step: Lambda=-1.88919544D-08. 1 2 3 0.00110240 0.00000142 0.00000000 0.00000124 0.00000008 0.00000008 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 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 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 2.71827 2.71707 2.69764 2.70141 2.39055 2.34207 2.34537 2.67553 2.64343 1.93324 2.73734 2.69612 2.70929 2.71077 2.70417 2.65833 2.70620 2.62633 2.06017 2.63698 2.06737 2.63852 2.06615 2.70319 2.06986 2.06941 2.88504 2.85551 2.85509 2.08700 2.08604 2.08388 2.08303 2.07778 2.08855 2.08480 2.07715 2.08665 2.07818 2.11185 2.24711 1.98950 2.04590 2.06447 2.07176 2.14689 2.05672 2.08464 2.14182 2.10710 2.03762 2.13572 2.05403 2.14600 2.08315 2.02406 2.10749 2.14922 2.07622 2.07270 2.13423 2.10553 2.08313 2.09446 2.10367 2.06780 2.11168 2.10380 2.09227 2.08712 2.09681 2.09725 2.08911 2.16024 2.12701 1.99590 2.14997 1.90298 2.23012 2.16090 1.89635 2.22593 1.90074 1.98932 1.90021 1.89594 1.87160 1.90255 1.93788 1.91470 1.91129 1.92717 1.87001 1.90196 1.92667 1.91438 1.91527 1.92148 1.87189 1.91374 1.28785 -1.93140 0.06598 -3.06061 -2.29974 0.91418 0.07078 -3.07327 -3.11464 0.02099 -0.01442 3.12121 0.00742 -3.12485 -3.09166 0.05925 -0.01171 3.13419 3.11872 -0.01857 3.10063 0.04116 -0.02929 -3.08876 0.01531 -3.11457 -3.13801 0.01531 -3.08715 -0.01979 0.04999 3.11734 0.00744 3.13974 -3.12963 0.00268 0.03429 -3.10156 3.09684 -0.03901 -3.12882 0.02119 0.00672 -3.12646 3.08649 -0.06383 0.02256 -3.12776 -0.00075 -3.14125 3.12905 -0.01145 0.00731 -3.14092 -3.12476 0.01019 -0.01084 3.13736 3.12967 -0.00532 -1.15476 3.00858 0.88062 1.97771 -0.14213 -2.27009 -0.76722 -2.90221 1.29431 2.39026 0.25528 -1.83138 -0.94163 -3.06190 1.11788 2.19739 0.07712 -2.02629 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -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 0.00000 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 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00008 0.00004 -0.00006 -0.00004 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00000 -0.00006 0.00003 -0.00003 0.00002 0.00009 -0.00001 0.00006 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00068 0.00073 0.00074 0.00079 0.00084 0.00085 -0.00158 -0.00152 -0.00173 -0.00171 -0.00164 -0.00185 0.00171 0.00204 0.00217 0.00161 0.00193 0.00207 2.71826 2.71705 2.69768 2.70130 2.39052 2.34205 2.34539 2.67554 2.64347 1.93323 2.73735 2.69613 2.70929 2.71079 2.70417 2.65836 2.70622 2.62629 2.06017 2.63698 2.06737 2.63852 2.06615 2.70320 2.06986 2.06941 2.88503 2.85552 2.85514 2.08699 2.08604 2.08390 2.08306 2.07776 2.08855 2.08479 2.07721 2.08660 2.07825 2.11166 2.24711 1.98948 2.04591 2.06446 2.07177 2.14690 2.05670 2.08464 2.14183 2.10710 2.03761 2.13574 2.05404 2.14600 2.08313 2.02418 2.10734 2.14925 2.07621 2.07276 2.13418 2.10552 2.08315 2.09446 2.10366 2.06780 2.11169 2.10380 2.09227 2.08711 2.09681 2.09725 2.08910 2.16025 2.12704 1.99585 2.14997 1.90295 2.23015 2.16087 1.89648 2.22583 1.90074 1.98928 1.90028 1.89591 1.87161 1.90252 1.93781 1.91475 1.91135 1.92712 1.86990 1.90208 1.92667 1.91432 1.91540 1.92125 1.87220 1.91360 1.28784 -1.93135 0.06586 -3.06084 -2.29824 0.91565 0.07008 -3.07408 -3.11466 0.02100 -0.01444 3.12122 0.00745 -3.12494 -3.09164 0.05916 -0.01167 3.13421 3.11877 -0.01853 3.10068 0.04114 -0.02925 -3.08879 0.01529 -3.11461 -3.13801 0.01527 -3.08719 -0.01982 0.04995 3.11733 0.00741 3.13969 -3.12967 0.00261 0.03424 -3.10164 3.09685 -0.03903 -3.12881 0.02113 0.00675 -3.12649 3.08651 -0.06374 0.02255 -3.12770 -0.00076 -3.14125 3.12907 -0.01143 0.00731 -3.14091 -3.12474 0.01022 -0.01082 3.13738 3.12968 -0.00531 -1.15408 3.00931 0.88136 1.97850 -0.14129 -2.26925 -0.76881 -2.90373 1.29259 2.38856 0.25363 -1.83324 -0.93991 -3.05986 1.12006 2.19899 0.07905 -2.02422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.005473 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.270036e-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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 22 22 22 9 18 11 19 17 18 19 10 17 28 8 9 13 11 14 10 12 12 23 15 24 16 25 16 26 27 20 21 22 29 30 31 32 33 34 35 36 37 1.4384 1.4378 1.4275 1.4295 1.265 1.2394 1.2411 1.4158 1.3988 1.023 1.4485 1.4267 1.4337 1.4345 1.431 1.4067 1.4321 1.3898 1.0902 1.3954 1.094 1.3962 1.0934 1.4305 1.0953 1.0951 1.5267 1.5111 1.5109 1.1044 1.1039 1.1027 1.1023 1.0995 1.1052 1.1032 1.0992 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 10 10 17 8 8 9 7 7 11 1 1 7 6 6 9 2 2 8 10 10 11 7 7 15 8 8 16 13 13 16 14 14 15 3 3 6 1 1 4 2 2 5 17 17 17 29 29 30 18 18 18 32 32 33 19 19 19 35 35 36 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 19 17 28 28 9 13 13 11 14 14 7 10 10 9 12 12 8 12 12 11 23 23 15 24 24 16 25 25 16 26 26 15 27 27 6 20 20 4 21 21 5 22 22 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.0708 121.0 128.7497 113.9897 117.2213 118.2856 118.7032 123.0079 117.8411 119.4409 122.7174 120.7281 116.7471 122.3677 117.6871 122.9566 119.3555 115.9701 120.7503 123.1413 118.9589 118.7572 122.2821 120.6378 119.3548 120.004 120.5312 118.4762 120.9904 120.5386 119.8781 119.5832 120.1385 120.1633 119.6971 123.7724 121.8689 114.3565 123.1841 109.0327 127.7767 123.8104 108.6529 127.5365 108.9042 113.9794 108.8739 108.6292 107.2347 109.0079 111.0326 109.7042 109.5088 110.4185 107.1439 108.9742 110.39 109.686 109.7369 110.0925 107.2512 109.6491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 9 9 19 19 11 11 17 17 28 28 10 10 28 28 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 11 11 1 1 7 7 6 6 9 9 2 2 8 8 7 7 24 24 8 8 25 25 13 13 26 26 3 3 3 6 6 6 1 1 1 4 4 4 2 2 2 5 5 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 9 9 18 18 11 11 19 19 10 10 10 10 17 17 17 17 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 7 10 4 21 8 12 5 22 9 12 9 12 3 20 3 20 11 14 11 14 1 10 1 10 15 24 15 24 2 12 2 12 16 25 16 25 6 12 6 12 11 23 11 23 10 23 10 23 16 26 16 26 15 27 15 27 14 27 14 27 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 73.7886 -110.6612 3.7801 -175.3598 -131.7651 52.3789 4.0553 -176.0856 -178.4556 1.2028 -0.8262 178.8321 0.4253 -179.0407 -177.139 3.3949 -0.6712 179.5757 178.6893 -1.0638 177.6531 2.3583 -1.678 -176.9727 0.877 -178.4515 -179.7945 0.877 -176.8805 -1.134 2.864 178.6104 0.4261 179.8939 -179.3144 0.1534 1.9646 -177.7065 177.4357 -2.2354 -179.268 1.2142 0.3849 -179.1329 176.8427 -3.6573 1.2927 -179.2073 -0.0429 -179.9803 179.2813 -0.6562 0.4188 -179.9616 -179.0356 0.5841 -0.6208 179.7577 179.3168 -0.3046 -66.1629 172.379 50.4558 113.3145 -8.1436 -130.0668 -43.9586 -166.2845 74.1587 136.9521 14.6262 -104.9305 -53.9513 -175.4337 64.0499 125.9011 4.4187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.1748999999998 AuxInfo=1/0/N:20,22,21,16,15,14,13,12,17,19,18,8,7,10,11,9,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s6s9;s2s8;s10s11;s7;s8;s13;s14s15;s3s6;s1s4;s2s5;s17;s18;s19;s12;s13;s14;s15;s16;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554443 0.000000 4.977823 4.801629 0.000000 2.285269 6.211255 5.845701 0.000000 6.418997 2.287216 3.971782 6.694370 0.000000 2.748280 4.927492 2.310149 3.767203 4.894490 0.000000 2.438220 3.661471 5.316585 3.355223 5.136753 3.757173 0.000000 3.724020 2.358495 5.257380 4.455845 4.139748 4.277321 1.419619 0.000000 1.405610 4.151734 4.292849 2.737357 5.104636 2.423284 1.428312 2.445274 0.000000 2.406862 3.718263 2.915090 3.491371 4.159681 1.418875 2.480535 2.859436 1.397018 0.000000 4.167616 1.392852 4.128181 4.918813 2.820186 3.727243 2.444600 1.438402 2.763601 2.411790 0.000000 3.708013 2.436310 2.809353 4.561431 2.829777 2.494759 2.856994 2.476921 2.429728 1.426656 1.372426 0.000000 2.876391 4.811985 6.682131 3.575961 6.453598 4.929447 1.429048 2.454322 2.507392 3.793720 3.754229 4.285868 0.000000 4.896832 2.753898 6.582417 5.457175 4.819620 5.703603 2.459502 1.426510 3.753296 4.285929 2.515737 3.782884 2.816195 0.000000 4.249104 4.988175 7.716551 4.733511 6.871300 6.157958 2.430500 2.809885 3.751289 4.910982 4.247360 5.107086 1.373473 2.425897 0.000000 5.101805 4.127150 7.676552 5.569614 6.158878 6.490567 2.820526 2.428751 4.248113 5.115202 3.760400 4.905624 2.431474 1.373625 1.424581 0.000000 4.154666 5.346102 1.210876 5.030810 4.795593 1.420164 5.005212 5.270143 3.767102 2.532613 4.396556 3.028375 6.263853 6.675032 7.432792 7.615052 0.000000 1.400875 6.402082 5.750970 1.199686 7.072624 3.485644 3.224005 4.519626 2.414389 3.327712 5.032816 4.597933 3.363449 5.583772 4.663735 5.641160 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0.24659 0.50222 0.24239 0.50514 0.23003 0.50314 0.24619 0.50271 0.24643 -1.9651 -2.7395 -1.9897 3.9148 -84.6686 -125.6775 -138.1158 5.0571 1.9229 0.2708 31.4854 -9.5235 -21.9618 5.0571 1.9229 0.2708 -6.7328 -116.5525 -32.4233 3.8242 27.4897 -4.4825 11.4958 9.5626 -26.2756 -8.3350 -4062.2596 -4132.5882 -400.1061 -16.4782 58.5147 -96.7963 -59.7270 75.1605 -22.0390 -1166.0312 -902.0257 -829.4991 -6.2799 -23.5457 -74.0120 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 0 286.1748999999998 AuxInfo=1/0/N:20,22,21,16,15,14,13,12,17,19,18,8,7,10,11,9,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s6s9;s2s8;s10s11;s7;s8;s13;s14s15;s3s6;s1s4;s2s5;s17;s18;s19;s12;s13;s14;s15;s16;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656785 0.000000 5.019219 4.889767 0.000000 2.356694 6.339653 6.165611 0.000000 6.408790 2.357626 4.439685 6.567047 0.000000 2.712483 4.949337 2.350413 4.088728 5.086274 0.000000 2.490372 3.749228 5.410895 3.292712 5.037417 3.747302 0.000000 3.797334 2.426727 5.364396 4.441579 4.025390 4.282390 1.448540 0.000000 1.438446 4.220619 4.373955 2.824670 5.088331 2.415429 1.426727 2.468294 0.000000 2.422680 3.749428 2.988734 3.722927 4.267950 1.415830 2.482608 2.868015 1.406726 0.000000 4.231224 1.427528 4.247765 5.018326 2.862948 3.747775 2.469180 1.434480 2.794618 2.430973 0.000000 3.742773 2.449116 2.905454 4.761876 3.028369 2.502271 2.873281 2.483774 2.450471 1.432059 1.389796 0.000000 2.943150 4.905354 6.780026 3.386055 6.294642 4.927001 1.433697 2.479634 2.513886 3.804841 3.776121 4.306285 0.000000 4.976226 2.834832 6.700035 5.365147 4.637889 5.712804 2.486703 1.430983 3.776272 4.298891 2.514840 3.796371 2.840590 0.000000 4.338116 5.093226 7.840881 4.518524 6.673431 6.176524 2.458004 2.841438 3.779456 4.940147 4.275081 5.141733 1.395430 2.449769 0.000000 5.191674 4.230516 7.809485 5.397381 5.951891 6.511535 2.852903 2.455038 4.278834 5.143369 3.782401 4.938628 2.453974 1.396244 1.430467 0.000000 4.091441 5.401638 1.265027 5.324159 5.160734 1.398841 5.007987 5.301758 3.759229 2.537839 4.456798 3.072526 6.264833 6.715401 7.462167 7.660160 0.000000 1.437810 6.529102 5.916098 1.239372 7.000318 3.633676 3.230656 4.565605 2.479168 3.456174 5.123297 4.717773 3.320327 5.601114 4.628171 5.628103 4.935049 0.000000 6.553738 1.429524 4.907465 6.963318 1.241114 5.449032 4.854662 3.614514 5.143626 4.446140 2.486652 3.066487 6.055406 4.000434 6.265872 5.373505 5.634662 7.297513 0.000000 4.759602 6.927765 2.443453 5.924582 6.574134 2.459483 6.202086 6.689409 4.837433 3.836651 5.948430 4.575354 7.327192 8.117485 8.614198 8.966929 1.526695 5.413986 7.126499 0.000000 2.401597 7.935666 6.869689 2.472623 8.455245 4.550967 4.525094 5.928860 3.757063 4.672627 6.514540 6.030105 4.370870 6.916296 5.627969 6.793777 5.745700 1.511073 8.747631 5.881174 0.000000 7.943038 2.389093 6.069118 8.412545 2.471428 6.836351 6.093297 4.735092 6.514925 5.845811 3.748771 4.432874 7.193837 4.781691 7.199964 6.108717 6.924632 8.737687 1.510851 8.403609 10.180741 0.000000 4.598867 2.719970 2.179634 5.600719 2.733253 2.736733 3.963209 3.478973 3.429622 2.177502 2.176810 1.090193 5.396280 4.689635 6.209928 5.917189 2.769735 5.559058 2.917452 4.285278 6.817266 4.192172 0.000000 2.608919 5.879928 7.126363 3.034306 7.142939 5.043357 2.188634 3.471534 2.757979 4.159005 4.653800 4.949418 1.094006 3.934480 2.161219 3.446040 6.433806 2.750992 7.000521 7.307657 3.522713 8.200037 6.019987 0.000000 5.931863 2.469380 6.970385 6.304350 4.332019 6.325690 3.469610 2.176032 4.641842 4.920997 2.738677 4.125176 3.933846 1.093360 3.449092 2.171867 7.174181 6.592909 3.503900 8.641945 7.946520 3.996365 4.839119 5.027703 0.000000 4.991908 6.160390 8.858382 5.011872 7.731362 7.084407 3.450328 3.936689 4.670650 5.917284 5.370342 6.212222 2.160963 3.436060 1.095322 2.189294 8.409636 5.106457 7.324273 9.487061 5.898718 8.211321 7.287270 2.488165 4.349059 0.000000 6.261454 4.879471 8.808634 6.356430 6.613437 7.592470 3.947900 3.449201 5.373906 6.213299 4.675195 5.914722 3.439358 2.164543 2.190332 1.095083 8.715975 6.639221 5.947756 10.044104 7.760624 6.472416 6.844978 4.341664 2.509487 2.513740 0.000000 2.216837 5.783501 3.232532 3.694563 6.002761 1.023027 3.929884 4.761028 2.504819 2.056440 4.487277 3.373355 4.886823 6.163209 6.229494 6.778536 2.076668 3.024096 6.367208 2.543238 3.698686 7.774988 3.738050 4.777761 6.897687 7.032103 7.873276 0.000000 5.410445 7.363116 2.802384 6.188087 6.655445 3.134968 6.807635 7.244246 5.463823 4.442498 6.447168 5.080254 7.947146 8.661282 9.220621 9.541414 2.154763 5.851028 7.372358 1.104391 6.344135 8.657924 4.700288 7.940096 9.147574 10.100957 10.610235 3.249432 0.000000 4.293955 7.424226 3.362464 5.500284 7.255269 2.571066 6.113747 6.825524 4.694927 3.976675 6.299303 4.992253 7.078764 8.250407 8.427166 8.950694 2.217925 4.844266 7.769901 1.103884 5.073190 9.105633 4.923467 6.899102 8.892918 9.213822 10.043197 2.201291 1.793632 0.000000 5.556086 7.378290 2.706435 6.933057 7.109082 3.236930 6.921457 7.329087 5.596305 4.541942 6.507442 5.134998 8.066915 8.739344 9.329191 9.632994 2.153149 6.342453 7.574943 1.102743 6.736228 8.738447 4.718085 8.069705 9.207593 10.213448 10.697039 3.381405 1.776906 1.796538 0.000000 2.556563 8.167310 6.488625 3.255502 8.656314 4.232396 4.970879 6.333203 3.971574 4.647028 6.742143 6.069134 5.021461 7.441441 6.346964 7.449698 5.288973 2.166561 8.962792 5.208666 1.102292 10.395213 6.743823 4.238350 8.437957 6.694747 8.458328 3.263643 5.733392 4.295157 5.979592 0.000000 3.343396 8.668295 7.526112 2.654007 8.987295 5.281648 5.314972 6.681207 4.596775 5.458529 7.265674 6.784208 5.103447 7.622038 6.277489 7.453026 6.396466 2.147705 9.382045 6.420180 1.099515 10.842529 7.538871 4.254784 8.643248 6.471347 8.379575 4.436359 6.725845 5.595879 7.333695 1.808216 0.000000 2.770862 8.221967 7.585947 3.088221 9.005978 5.236939 4.604983 6.052315 4.089132 5.187250 6.818672 6.494273 4.151205 6.890692 5.296169 6.580155 6.496312 2.149484 9.166421 6.709170 1.105215 10.541063 7.363727 3.149305 7.961769 5.402611 7.481843 4.424356 7.272048 5.896026 7.489500 1.776168 1.794620 0.000000 8.203334 2.605641 6.934390 8.593416 3.203343 7.435066 6.117029 4.686662 6.765882 6.307038 3.996484 4.951797 7.049669 4.401526 6.844331 5.620685 7.688310 8.958566 2.158994 9.196533 10.409914 1.103231 4.921768 8.106959 3.457761 7.788623 5.818052 8.316841 9.497756 9.820852 9.575053 10.714011 11.072055 10.678848 0.000000 8.697478 3.341858 6.447658 9.001253 2.638932 7.426472 6.949283 5.632948 7.290476 6.540481 4.603229 5.140437 8.071074 5.707192 8.097932 7.013705 7.384450 9.409449 2.147027 8.807233 10.870893 1.099179 4.764927 9.059945 4.925611 9.103485 7.352570 8.387161 8.937217 9.577853 9.142265 11.083225 11.468571 11.304202 1.805129 0.000000 8.156140 2.676339 5.968234 8.908888 3.149265 6.907032 6.401327 5.075571 6.747085 5.994089 4.013935 4.571205 7.537981 5.193809 7.591574 6.530063 6.894692 9.093890 2.151445 8.351459 10.479039 1.104207 4.221603 8.523593 4.436182 8.610986 6.914023 7.866752 8.687673 9.086865 8.553784 10.600990 11.217089 10.809478 1.777339 1.801033 0.000000 0.3047205 0.2431531 0.1460177 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= 241 241 241 243 243 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11422 LenP2D= 36084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.31D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1047.79870205402 -1047.60603993105 0.192662122975 -1048.08774986902 -0.481709937973 -1048.16252734215 -0.074777473130 -1048.28272070339 -0.120193361241 -1048.28892064776 -0.006199944371 -1048.29030015155 -0.001379503784 -1048.29047492404 -0.000174772490 -1048.29049581376 -0.000020889721 -1048.29049987191 -0.000004058149 -1048.29051779324 -0.000017921337 -1048.29051804472 -0.000000251475 -1048.29051818493 -0.000000140213 -1048.29051854375 -0.000000358824 -1048.29051858536 -0.000000041610 -1048.29051858715 -0.000000001785 -1048.29051858724 -0.000000000093 -1048.29051858727 -0.000000000025 -1048.29051858722 0.000000000045 -1048.29051859 19 1.044590559909e+03 -5.992453229662e+03 2.128365299221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.73124818e-01 -1.07781525e+00 -7.82799411e-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 8 8 8 8 8 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 -0.003500944 0.003905942 -0.019360895 0.009741914 -0.005479243 -0.008511452 0.051509938 0.052853493 -0.004583377 0.020792391 0.003835355 0.064514668 -0.042106291 0.044116383 0.040801295 0.002624630 0.000854072 0.001002775 -0.012179983 -0.000883737 -0.000515174 0.006142769 0.009166171 0.001100243 0.012816524 0.001793987 -0.000510607 -0.005073505 0.002443136 -0.001940392 0.003401351 -0.019199403 -0.000854444 -0.008310045 0.019741163 0.002056333 -0.015065507 0.007084883 0.000485196 0.003577554 0.017967896 0.001281433 0.011147332 -0.010994969 -0.000612083 0.002181736 -0.015152017 -0.000772276 -0.041784292 -0.057770468 0.003602700 -0.023477213 -0.007572626 -0.047188490 0.038427002 -0.035235155 -0.031982227 -0.014021697 0.013034150 0.001102273 -0.017482971 -0.012124164 -0.004467751 0.021136715 0.008511063 -0.002924893 -0.001166510 -0.010782168 -0.002133879 -0.002385768 -0.003534315 -0.000801695 0.001253736 0.000050581 -0.000119455 -0.001035715 -0.003966477 -0.000377162 0.004651900 -0.001585914 -0.000017469 0.000831912 0.003606958 -0.000748092 -0.000764037 -0.003896587 0.003465475 -0.001408623 -0.004429441 -0.003673880 0.002836670 -0.001681430 -0.000279650 0.002968669 0.001901596 0.001829538 -0.000727915 0.000162146 0.003412124 0.000618044 -0.001089665 0.002653985 -0.004389869 0.000009261 0.001554020 -0.000751797 0.001985196 0.002208717 -0.001028105 0.002354348 0.001304570 0.064514668 0.016945150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.31070913047 -1048.31079726743 -0.000088136969 -1048.31083038771 -0.000033120278 -1048.31082790603 0.000002481679 -1048.31083123812 -0.000003332086 -1048.31083114167 0.000000096447 -1048.31083127990 -0.000000138231 -1048.31083128246 -0.000000002558 -1048.31083128282 -0.000000000355 -1048.31083128284 -0.000000000023 -1048.31083128288 -0.000000000039 -1048.31083128 11 1.043436255255e+03 -5.945889017533e+03 2.105718232474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830387 -18.815790 -18.785538 -18.770512 -18.743787 -14.052381 -10.054008 -10.040620 -10.016623 -9.975646 -9.974695 -9.971335 -9.933744 -9.928940 -9.928859 -9.914829 -9.914433 -9.913543 -9.913414 -9.912431 -9.912065 -9.911602 -1.028941 -1.016160 -0.963213 -0.957464 -0.948261 -0.873127 -0.805268 -0.758236 -0.729366 -0.706758 -0.698005 -0.689123 -0.673757 -0.657850 -0.605725 -0.592863 -0.569093 -0.552147 -0.540037 -0.517428 -0.490969 -0.466641 -0.460064 -0.445898 -0.442587 -0.434892 -0.431152 -0.429337 -0.420608 -0.412352 -0.409574 -0.405571 -0.398280 -0.390398 -0.382578 -0.381875 -0.371771 -0.369043 -0.362285 -0.354995 -0.354535 -0.350737 -0.345080 -0.338499 -0.330778 -0.322864 -0.309410 -0.299690 -0.293643 -0.282962 -0.258105 -0.252050 -0.248890 -0.236317 -0.217633 -0.211429 -0.190973 -0.083792 -0.069156 -0.057994 -0.052039 -0.022889 -0.006240 0.027254 0.049149 0.060939 0.063765 0.080359 0.099293 0.100104 0.104706 0.113593 0.122051 0.123749 0.132607 0.133815 0.136016 0.142266 0.144669 0.148507 0.156610 0.161480 0.163099 0.166964 0.171136 0.173970 0.190043 0.194158 0.199785 0.207459 0.216423 0.224065 0.229101 0.234408 0.237205 0.242901 0.246352 0.250150 0.256119 0.259989 0.262104 0.266192 0.267855 0.275246 0.278405 0.283355 0.299547 0.305709 0.311596 0.323328 0.327585 0.333736 0.344031 0.351848 0.355954 0.360789 0.366922 0.368580 0.375676 0.379720 0.381814 0.388358 0.396199 0.404660 0.410751 0.418279 0.421187 0.432296 0.438175 0.446302 0.457367 0.470303 0.479341 0.490234 0.497152 0.503689 0.518151 0.525349 0.543223 0.546071 0.568562 0.574355 0.581493 0.599734 0.604993 0.618274 0.627075 0.631728 0.641210 0.646687 0.669216 0.677570 0.688756 0.705696 0.733667 0.737272 0.754014 0.761471 0.773689 0.779628 0.796399 0.821849 0.834488 0.848269 0.850580 0.855849 0.874347 0.876611 0.894970 0.906894 0.919548 0.934334 0.959895 0.961409 0.981590 0.991362 1.000701 1.020857 1.025105 1.046428 1.050364 1.053528 1.059832 1.066761 1.085045 1.107417 1.131422 1.137025 1.153334 1.160840 1.198111 1.211618 1.219081 1.238725 1.269516 1.280120 1.291390 1.329107 1.392037 1.464922 1.485768 1.641887 1.650242 1.688869 1.730797 1.773632 22.267103 22.352587 22.362361 22.404858 22.470673 22.568985 22.573553 22.589128 22.602231 22.603725 22.614938 22.673554 22.696918 22.740020 22.765899 22.800430 31.488033 41.506101 41.515820 41.521732 41.539244 41.545083 29.115629 29.115176 29.116462 29.116618 29.117324 22.044479 15.958133 15.958537 15.958737 15.954807 15.954099 15.954983 15.952831 15.954896 15.952636 15.954085 15.955640 15.952213 15.954814 15.954290 15.955635 15.955099 2.498143 2.505773 2.660377 2.582976 2.804581 2.155123 1.582976 1.585683 1.691684 1.576341 1.586555 1.587662 1.622828 1.669499 1.733339 1.669900 1.515582 1.903439 1.648612 1.523326 1.380263 1.568404 1.698539 1.752958 1.573545 1.302536 1.621355 1.515759 1.644681 1.200052 1.601366 1.419153 1.505757 1.266200 1.311715 1.481506 1.316155 1.268195 1.350175 1.718762 1.862343 1.970652 1.546479 1.450244 1.749506 1.600598 1.472389 1.688133 2.225036 2.210473 1.687381 2.320356 1.616312 2.373578 1.454247 2.387252 1.594556 1.624330 2.206968 1.751508 2.106413 1.844087 1.822133 1.852309 1.812798 2.290723 1.856339 1.411498 1.386687 1.410489 1.313649 1.519142 1.401534 1.599273 1.431167 1.438282 1.474041 1.244414 1.361034 1.552619 1.209498 1.090861 1.431871 1.436967 1.627065 1.509914 1.640156 1.816582 1.803073 1.344221 1.776328 1.390501 1.636964 1.343713 1.354476 1.333334 1.591703 1.363647 1.382944 1.325663 1.492407 1.586342 1.403196 1.549877 1.525797 1.468087 1.554174 1.582237 1.865616 1.419265 1.856111 1.591688 2.040651 1.853564 2.092175 2.099060 1.697644 1.830040 1.852096 2.054542 2.055755 2.129200 1.768958 1.988513 2.307626 2.233531 2.050887 2.067169 1.756763 1.860060 2.139261 1.977011 2.719918 3.040150 2.426003 2.871711 2.065403 2.231615 2.801204 2.229105 2.016749 1.795266 2.179977 2.320000 2.322659 2.271236 2.984571 2.469162 2.790368 2.689660 2.406830 2.256134 2.734146 2.590969 2.349277 2.622099 2.422240 2.451848 2.579260 2.575884 2.403380 2.777098 2.601567 2.846767 2.876951 2.701864 2.626713 2.811034 2.751264 2.681042 2.782528 2.746434 2.902146 2.958112 2.885715 2.843963 2.922516 2.862147 2.872562 2.693663 2.582671 2.600987 2.661406 2.672779 2.685684 2.709157 3.081025 2.747498 2.914422 2.706351 2.982755 3.098160 2.721253 2.770909 2.906781 2.923057 3.072271 2.816092 3.283019 3.444839 3.108847 5.171777 5.130532 4.958569 5.298440 5.409060 57.408530 57.405993 57.405536 57.405928 57.406445 57.398678 57.405361 57.390051 57.387244 57.386753 57.411968 57.403896 57.402688 57.402459 57.389832 57.381803 80.072440 105.843312 105.847529 105.843488 105.844376 105.843880 1.043436255255D+03 PT15240.200S Sun Feb 4 10:19:29 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O 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 -0.305872 -0.293483 -0.206964 -0.145411 -0.162695 -0.459251 0.406258 0.189766 -0.123039 0.372388 0.220465 -0.507696 -0.384254 -0.380763 -0.256056 -0.240139 0.238330 0.217883 0.257208 -0.822765 -0.778294 -0.781419 0.349380 0.243903 0.270999 0.231171 0.234625 0.320857 0.246446 0.242366 0.265569 0.269186 0.249557 0.255389 0.264835 0.250669 0.250852 0.00000 -14.05238 -10.05401 -10.04062 -10.01662 -9.97565 -9.97470 -9.97133 -9.93374 -9.92894 -9.92886 -9.91483 -9.91443 -9.91354 -9.91341 -9.91243 -9.91206 -9.91160 -1.02894 -1.01616 -0.96321 -0.95746 -0.94826 -0.87313 -0.80527 -0.75824 -0.72937 -0.70676 -0.69801 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85932 0.94292 0.91876 1.08842 1.18048 1.15688 0.30736 0.37799 0.35908 1.13235 0.85933 0.94513 0.90446 1.11413 1.13533 1.18371 0.32360 0.30753 0.39230 1.13252 0.85920 0.97332 0.86336 1.18726 1.17108 1.02117 0.32408 0.33423 0.38209 1.13256 0.85910 0.98194 0.85520 1.18853 1.10086 1.08023 0.34481 0.38277 0.24638 1.13255 0.85911 0.98087 0.85576 1.17905 1.13918 1.05353 0.32485 0.38199 0.28128 1.15914 0.83111 0.82541 0.73797 0.98048 0.98588 1.15561 0.18416 0.09942 0.48301 1.17431 0.81378 0.75210 0.45330 0.90419 0.92685 0.79127 -0.32722 -0.13233 0.21397 1.17430 0.81378 0.75045 0.48214 0.91936 0.90494 0.80019 -0.21147 -0.09265 0.21738 1.17430 0.81380 0.75441 0.37426 0.77547 0.89506 0.89216 0.03086 0.17885 0.21493 1.17433 0.81395 0.75952 0.35426 0.85674 0.91280 0.82078 -0.11831 -0.13507 0.20406 1.17439 0.81378 0.76607 0.36085 0.79795 0.90490 0.83730 0.05125 -0.14030 0.20703 1.17428 0.81394 0.74660 0.58903 0.88484 0.98092 0.78285 0.13335 0.19615 0.22511 1.17435 0.81401 0.75123 0.54397 0.94621 0.90635 0.76934 0.15984 0.07042 0.24108 1.17437 0.81400 0.75253 0.55469 0.93218 0.93120 0.75229 0.15481 0.08674 0.23969 1.17441 0.81412 0.75454 0.53844 0.91297 0.94158 0.74988 -0.03313 0.15819 0.24361 1.17440 0.81414 0.75398 0.53386 0.92780 0.92338 0.75602 0.09635 0.01097 0.24549 1.17458 0.81416 0.79524 0.24191 0.91253 0.82798 0.72774 0.03227 0.08814 0.15924 1.17473 0.81398 0.81274 0.25468 0.86065 0.74986 0.79788 0.09069 0.13573 0.07746 1.17473 0.81402 0.81424 0.24129 0.88288 0.75151 0.77598 0.07512 0.12311 0.10090 1.17419 0.81431 0.72630 0.71962 0.86082 0.93619 0.94137 0.14632 0.21986 0.24417 1.17417 0.81433 0.72752 0.71267 0.87084 0.92289 0.95252 0.15176 0.19677 0.21749 1.17417 0.81432 0.72746 0.71297 0.86606 0.93258 0.94785 0.15100 0.19957 0.21890 0.49895 0.16220 0.51739 0.24336 0.51361 0.21915 0.51599 0.25487 0.51579 0.25284 0.49055 0.18560 0.50293 0.23597 0.51112 0.27546 0.50369 0.23649 0.50401 0.25108 0.50429 0.24086 0.50103 0.24261 0.50316 0.24781 0.50515 0.24534 0.50174 0.24316 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 O O O O O 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 -0.323581 -0.297863 -0.248306 -0.172366 -0.188176 -0.442179 0.429781 0.241565 -0.104098 0.356947 0.226770 -0.527062 -0.376784 -0.392497 -0.254622 -0.236400 0.226220 0.231602 0.246230 -0.783161 -0.740967 -0.744869 0.338842 0.239255 0.267238 0.229140 0.231369 0.323855 0.261095 0.213423 0.259821 0.244917 0.254853 0.256362 0.249031 0.249513 0.255101 0.00000 -8.74244945e-01 -1.20400578e+00 -1.04854844e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2221 -3.0603 -2.6651 4.6267 -84.3794 -125.4469 -140.8774 5.7637 0.5720 0.0825 32.5218 -8.5457 -23.9762 5.7637 0.5720 0.0825 -12.0628 -106.9179 -37.4565 11.1661 21.2196 -3.6722 -0.3280 7.8296 -31.5364 -7.6039 -4152.2175 -4158.6653 -493.2987 -24.8660 21.1863 -63.3779 -26.7277 11.9268 -50.4837 -1173.4453 -946.2349 -849.2402 -20.8782 -21.1956 -91.9242 0 -1048.3108313 6.434E-9 1.205E-5 24.1791863,-6.3534855,-17.8257008,4.2851811,0.4252472,0.0613145 C01 [X(C16H15N1O5)] -0.8742449 -1.2040058 -1.0485484 @ 0.000003475 0.000000880 0.000000343 -0.000003289 0.000034040 0.000016419 -0.000008787 -0.000010780 -0.000002530 -0.000008358 0.000004088 -0.000015281 -0.000000518 0.000002927 0.000013805 -0.000013623 -0.000007142 0.000000024 0.000003127 -0.000007402 -0.000000851 -0.000001994 -0.000013768 0.000000548 0.000002481 0.000003214 -0.000008977 -0.000004382 -0.000010562 -0.000003649 -0.000008682 0.000013963 0.000009874 0.000020802 0.000008183 0.000007063 -0.000004968 0.000003592 -0.000002857 0.000001602 0.000002095 0.000000146 -0.000000126 -0.000002857 -0.000001497 0.000001380 -0.000003004 -0.000002463 0.000012090 0.000030387 0.000014722 0.000004468 -0.000011304 0.000012809 -0.000017139 -0.000037133 -0.000041602 0.000011998 0.000004296 -0.000006319 0.000000180 0.000002977 0.000017212 -0.000009579 -0.000002661 -0.000062579 0.000003686 -0.000002149 -0.000000970 -0.000001283 -0.000001078 -0.000000989 -0.000001410 -0.000000670 -0.000001995 -0.000000400 -0.000000447 -0.000003119 -0.000000645 -0.000001641 -0.000001959 0.000002200 0.000002241 0.000001369 -0.000001536 -0.000003087 0.000005762 0.000002355 -0.000002532 0.000003871 -0.000004356 -0.000000631 -0.000000977 0.000000740 -0.000000021 -0.000005832 -0.000003238 0.000000088 -0.000005719 -0.000002649 0.000001068 -0.000007064 0.000007610 -0.000000863 0.000031788 0.000018749 -0.000003711 0.000017239 0.000000017 0.000009407 0.000024235 286.1748999999998 AuxInfo=1/0/N:20,22,21,16,15,14,13,12,17,19,18,8,7,10,11,9,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s6s9;s2s8;s10s11;s7;s8;s13;s14s15;s3s6;s1s4;s2s5;s17;s18;s19;s12;s13;s14;s15;s16;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239749 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1748999999998 0 1 AuxInfo=1/0/N:20,22,21,16,15,14,13,12,17,19,18,8,7,10,11,9,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s6s9;s2s8;s10s11;s7;s8;s13;s14s15;s3s6;s1s4;s2s5;s17;s18;s19;s12;s13;s14;s15;s16;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31896.inp" -scrdir="/scratch/" chk=000239749-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 000239749 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 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| 0.000117 0.000036 0.061735 0.011598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.561584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.4236991669 250 588 250 79 79 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 37 37 37 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 0 286.1748999999998 AuxInfo=1/0/N:20,22,21,16,15,14,13,12,17,19,18,8,7,10,11,9,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s6s9;s2s8;s10s11;s7;s8;s13;s14s15;s3s6;s1s4;s2s5;s17;s18;s19;s12;s13;s14;s15;s16;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656784 0.000000 5.019220 4.889768 0.000000 2.356694 6.339653 6.165611 0.000000 6.408790 2.357626 4.439685 6.567047 0.000000 2.712483 4.949338 2.350414 4.088728 5.086275 0.000000 2.490372 3.749227 5.410895 3.292712 5.037417 3.747301 0.000000 3.797334 2.426727 5.364396 4.441579 4.025390 4.282391 1.448540 0.000000 1.438446 4.220619 4.373955 2.824670 5.088330 2.415429 1.426727 2.468294 0.000000 2.422680 3.749428 2.988734 3.722928 4.267950 1.415830 2.482608 2.868016 1.406727 0.000000 4.231223 1.427528 4.247765 5.018325 2.862948 3.747775 2.469180 1.434480 2.794618 2.430974 0.000000 3.742773 2.449116 2.905455 4.761877 3.028369 2.502272 2.873280 2.483774 2.450472 1.432060 1.389796 0.000000 2.943149 4.905353 6.780027 3.386055 6.294642 4.927001 1.433697 2.479634 2.513886 3.804841 3.776121 4.306285 0.000000 4.976225 2.834832 6.700035 5.365147 4.637889 5.712804 2.486703 1.430983 3.776272 4.298891 2.514840 3.796371 2.840590 0.000000 4.338115 5.093225 7.840881 4.518524 6.673431 6.176524 2.458004 2.841438 3.779456 4.940147 4.275080 5.141732 1.395429 2.449769 0.000000 5.191674 4.230515 7.809485 5.397381 5.951891 6.511535 2.852903 2.455037 4.278833 5.143370 3.782401 4.938628 2.453974 1.396243 1.430467 0.000000 4.091442 5.401638 1.265027 5.324159 5.160734 1.398842 5.007987 5.301758 3.759230 2.537839 4.456798 3.072527 6.264833 6.715402 7.462167 7.660160 0.000000 1.437810 6.529101 5.916098 1.239372 7.000318 3.633675 3.230656 4.565605 2.479168 3.456174 5.123296 4.717772 3.320327 5.601114 4.628172 5.628103 4.935048 0.000000 6.553738 1.429525 4.907465 6.963318 1.241113 5.449032 4.854662 3.614514 5.143626 4.446140 2.486652 3.066487 6.055406 4.000434 6.265872 5.373505 5.634662 7.297512 0.000000 4.759603 6.927765 2.443453 5.924581 6.574134 2.459483 6.202085 6.689409 4.837433 3.836650 5.948430 4.575354 7.327192 8.117485 8.614197 8.966928 1.526694 5.413985 7.126498 0.000000 2.401597 7.935666 6.869689 2.472623 8.455245 4.550967 4.525095 5.928861 3.757063 4.672627 6.514540 6.030105 4.370870 6.916296 5.627969 6.793778 5.745699 1.511073 8.747631 5.881174 0.000000 7.943038 2.389093 6.069117 8.412545 2.471427 6.836351 6.093297 4.735091 6.514924 5.845811 3.748771 4.432873 7.193837 4.781691 7.199964 6.108716 6.924633 8.737686 1.510851 8.403608 10.180741 0.000000 4.598867 2.719970 2.179635 5.600719 2.733252 2.736734 3.963208 3.478973 3.429621 2.177502 2.176809 1.090193 5.396279 4.689635 6.209928 5.917189 2.769735 5.559057 2.917452 4.285278 6.817266 4.192171 0.000000 2.608918 5.879928 7.126363 3.034306 7.142939 5.043357 2.188635 3.471535 2.757979 4.159006 4.653800 4.949418 1.094006 3.934480 2.161219 3.446040 6.433806 2.750992 7.000522 7.307657 3.522713 8.200037 6.019987 0.000000 5.931862 2.469379 6.970385 6.304350 4.332019 6.325690 3.469610 2.176032 4.641841 4.920998 2.738678 4.125176 3.933846 1.093360 3.449092 2.171867 7.174181 6.592909 3.503900 8.641944 7.946520 3.996365 4.839118 5.027703 0.000000 4.991908 6.160389 8.858383 5.011873 7.731362 7.084407 3.450328 3.936689 4.670650 5.917285 5.370342 6.212222 2.160963 3.436060 1.095322 2.189294 8.409636 5.106457 7.324273 9.487061 5.898719 8.211321 7.287269 2.488165 4.349059 0.000000 6.261454 4.879471 8.808634 6.356431 6.613438 7.592471 3.947900 3.449201 5.373906 6.213299 4.675196 5.914722 3.439358 2.164543 2.190333 1.095083 8.715975 6.639221 5.947756 10.044104 7.760624 6.472416 6.844978 4.341664 2.509488 2.513739 0.000000 2.216838 5.783501 3.232532 3.694563 6.002761 1.023027 3.929884 4.761029 2.504820 2.056440 4.487277 3.373356 4.886824 6.163209 6.229494 6.778536 2.076667 3.024096 6.367208 2.543237 3.698687 7.774988 3.738050 4.777761 6.897687 7.032103 7.873277 0.000000 5.410445 7.363116 2.802383 6.188087 6.655445 3.134968 6.807634 7.244245 5.463822 4.442497 6.447167 5.080254 7.947146 8.661281 9.220620 9.541413 2.154762 5.851027 7.372357 1.104391 6.344134 8.657923 4.700287 7.940096 9.147573 10.100956 10.610235 3.249431 0.000000 4.293956 7.424225 3.362464 5.500284 7.255268 2.571065 6.113746 6.825524 4.694927 3.976675 6.299303 4.992253 7.078764 8.250406 8.427165 8.950693 2.217925 4.844266 7.769901 1.103884 5.073190 9.105632 4.923467 6.899102 8.892917 9.213821 10.043197 2.201291 1.793631 0.000000 5.556086 7.378290 2.706435 6.933057 7.109081 3.236930 6.921457 7.329087 5.596305 4.541941 6.507441 5.134998 8.066915 8.739344 9.329190 9.632993 2.153149 6.342452 7.574943 1.102744 6.736228 8.738446 4.718085 8.069705 9.207593 10.213447 10.697039 3.381405 1.776906 1.796538 0.000000 2.556564 8.167310 6.488626 3.255502 8.656314 4.232395 4.970879 6.333204 3.971575 4.647029 6.742144 6.069134 5.021461 7.441442 6.346965 7.449699 5.288973 2.166562 8.962792 5.208666 1.102292 10.395213 6.743823 4.238351 8.437958 6.694747 8.458328 3.263644 5.733392 4.295156 5.979592 0.000000 3.343396 8.668294 7.526112 2.654007 8.987294 5.281647 5.314972 6.681207 4.596775 5.458529 7.265673 6.784208 5.103447 7.622038 6.277488 7.453026 6.396466 2.147706 9.382044 6.420180 1.099515 10.842529 7.538871 4.254784 8.643248 6.471347 8.379575 4.436360 6.725844 5.595879 7.333695 1.808216 0.000000 2.770862 8.221966 7.585947 3.088221 9.005977 5.236938 4.604983 6.052315 4.089131 5.187250 6.818671 6.494272 4.151205 6.890692 5.296168 6.580155 6.496312 2.149484 9.166421 6.709170 1.105216 10.541062 7.363727 3.149304 7.961768 5.402611 7.481843 4.424356 7.272047 5.896026 7.489500 1.776169 1.794620 0.000000 8.203335 2.605641 6.934390 8.593417 3.203343 7.435067 6.117029 4.686662 6.765882 6.307039 3.996484 4.951797 7.049669 4.401526 6.844331 5.620685 7.688311 8.958566 2.158994 9.196533 10.409914 1.103231 4.921768 8.106959 3.457760 7.788623 5.818052 8.316842 9.497756 9.820852 9.575053 10.714012 11.072055 10.678848 0.000000 8.697478 3.341859 6.447658 9.001254 2.638932 7.426473 6.949283 5.632949 7.290476 6.540482 4.603229 5.140437 8.071074 5.707192 8.097932 7.013705 7.384451 9.409449 2.147027 8.807233 10.870894 1.099179 4.764927 9.059946 4.925610 9.103485 7.352571 8.387161 8.937217 9.577853 9.142266 11.083226 11.468571 11.304202 1.805129 0.000000 8.156140 2.676339 5.968234 8.908888 3.149266 6.907032 6.401326 5.075570 6.747084 5.994089 4.013935 4.571204 7.537980 5.193809 7.591573 6.530063 6.894692 9.093889 2.151445 8.351458 10.479039 1.104208 4.221602 8.523593 4.436181 8.610986 6.914023 7.866751 8.687672 9.086865 8.553784 10.600990 11.217089 10.809477 1.777339 1.801033 0.000000 C16H15NO5 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 0 286.1748999999998 AuxInfo=1/0/N:20,22,21,16,15,14,13,12,17,19,18,8,7,10,11,9,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s6s9;s2s8;s10s11;s7;s8;s13;s14s15;s3s6;s1s4;s2s5;s17;s18;s19;s12;s13;s14;s15;s16;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3047205 0.2431531 0.1460177 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= 13203 NPrTT= 68403 LenC2= 11422 LenP2D= 36084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.31D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1047.80793216889 -1047.44322422996 0.364707938935 -1048.10100079833 -0.657776568376 -1048.16730938963 -0.066308591301 -1048.29844310892 -0.131133719289 -1048.30811298576 -0.009669876837 -1048.31036326387 -0.002250278113 -1048.31056845453 -0.000205190658 -1048.31059717460 -0.000028720066 -1048.31060326568 -0.000006091079 -1048.31084360587 -0.000240340193 -1048.31084301966 0.000000586206 -1048.31084397779 -0.000000958123 -1048.31084404881 -0.000000071028 -1048.31084412314 -0.000000074328 -1048.31084412616 -0.000000003021 -1048.31084412631 -0.000000000146 -1048.31084412635 -0.000000000044 -1048.31084412635 0.000000000004 -1048.31084413 19 1.043436252741e+03 -5.945889111348e+03 2.105718315314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128559. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 7.89D+02 1.54D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.52D+02 2.79D+00. 111 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.08D+00 7.87D-02. 111 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.15D-04 1.28D-03. 88 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 6.17D-08 1.96D-05. 16 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 7.26D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.65D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 551 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.782 -7.789 282.167 0.066 4.923 111.702 443.814 -0.989 565.021 2.990 14.491 213.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3415.600S Sun Feb 4 10:33:56 2018 -18.83040 -18.81578 -18.78552 -18.77051 -18.74378 -14.05238 -10.05400 -10.04062 -10.01662 -9.97565 -9.97470 -9.97134 -9.93374 -9.92894 -9.92886 -9.91483 -9.91443 -9.91354 -9.91341 -9.91243 -9.91207 -9.91161 -1.02894 -1.01616 -0.96321 -0.95746 -0.94826 -0.87313 -0.80527 -0.75824 -0.72936 -0.70676 -0.69801 -0.68912 -0.67376 -0.65785 -0.60572 -0.59286 -0.56909 -0.55215 -0.54004 -0.51743 -0.49097 -0.46664 -0.46006 -0.44590 -0.44259 -0.43489 -0.43115 -0.42934 -0.42061 -0.41235 -0.40957 -0.40557 -0.39828 -0.39040 -0.38258 -0.38187 -0.37177 -0.36904 -0.36228 -0.35499 -0.35453 -0.35073 -0.34508 -0.33850 -0.33078 -0.32286 -0.30941 -0.29969 -0.29364 -0.28296 -0.25810 -0.25204 -0.24889 -0.23632 -0.21763 -0.21143 -0.19098 -0.08379 -0.06916 -0.05799 -0.05204 -0.02289 -0.00624 0.02725 0.04915 0.06094 0.06377 0.08035 0.09929 0.10010 0.10471 0.11359 0.12205 0.12374 0.13260 0.13382 0.13602 0.14226 0.14466 0.14850 0.15662 0.16147 0.16310 0.16697 0.17113 0.17398 0.19006 0.19416 0.19980 0.20745 0.21642 0.22407 0.22910 0.23440 0.23720 0.24288 0.24635 0.25017 0.25611 0.25999 0.26211 0.26619 0.26785 0.27524 0.27840 0.28335 0.29955 0.30573 0.31159 0.32333 0.32756 0.33374 0.34403 0.35186 0.35595 0.36080 0.36693 0.36858 0.37571 0.37973 0.38186 0.38838 0.39623 0.40467 0.41075 0.41831 0.42122 0.43232 0.43817 0.44631 0.45735 0.47034 0.47936 0.49024 0.49716 0.50369 0.51816 0.52539 0.54322 0.54610 0.56856 0.57436 0.58148 0.59975 0.60500 0.61828 0.62708 0.63172 0.64121 0.64671 0.66922 0.67754 0.68874 0.70570 0.73368 0.73725 0.75404 0.76149 0.77365 0.77962 0.79638 0.82186 0.83450 0.84826 0.85057 0.85585 0.87431 0.87660 0.89497 0.90690 0.91952 0.93431 0.95990 0.96141 0.98159 0.99133 1.00070 1.02083 1.02510 1.04641 1.05037 1.05351 1.05982 1.06676 1.08505 1.10740 1.13139 1.13700 1.15332 1.16081 1.19807 1.21160 1.21907 1.23872 1.26952 1.28011 1.29137 1.32907 1.39203 1.46492 1.48578 1.64190 1.65024 1.68890 1.73083 1.77366 22.26710 22.35259 22.36236 22.40486 22.47067 22.56898 22.57355 22.58913 22.60222 22.60372 22.61494 22.67355 22.69692 22.74002 22.76590 22.80043 31.48803 41.50611 41.51582 41.52173 41.53925 41.54509 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 O O O O O 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 -0.323614 -0.297918 -0.248346 -0.172445 -0.188144 -0.442157 0.429662 0.241199 -0.104060 0.357015 0.226957 -0.526797 -0.376861 -0.392612 -0.254623 -0.236363 0.226253 0.231653 0.246204 -0.783177 -0.740900 -0.744877 0.338818 0.239278 0.267305 0.229134 0.231371 0.323910 0.261104 0.213425 0.259840 0.244900 0.254865 0.256359 0.249017 0.249515 0.255107 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 22 O O O O O N C C C C C C C C C C C C C C C C -0.323614 -0.297918 -0.248346 -0.172445 -0.188144 -0.118247 0.429662 0.241199 -0.104060 0.357015 0.226957 -0.187979 -0.137583 -0.125307 -0.025489 -0.004992 0.226253 0.231653 0.246204 -0.048808 0.015224 0.008762 0.00000 -1.28529442e+00 -7.79321841e-01 -1.02657273e+00 2.50782217e+02 -7.78868189e+00 2.82167226e+02 6.60629309e-02 4.92329899e+00 1.11702356e+02 -6.8191 -2.9538 -0.0007 -0.0007 -0.0004 4.5115 26.3189 33.6984 36.8714 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2640 33.6889 36.8530 43.2059 50.7132 52.3389 63.9727 67.4789 72.0683 78.6978 91.1797 131.3959 153.2381 157.8192 212.3775 231.6992 259.3478 270.9552 282.0035 295.9298 326.8034 355.2670 400.6028 431.4615 472.8770 483.9124 517.5057 522.2412 538.7817 549.7778 554.9326 584.1490 586.5961 611.9366 630.2125 665.4192 676.9424 702.7868 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