Gaussian 09 GINC-KIMIK2035 CBGUSER 000258286 EM64L-G09RevD.01 22-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 266.14219999999983 0 1 AuxInfo=1/0/N:19,17,12,13,16,18,10,8,9,11,14,20,15,7,1,4,6,3,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:33OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;;s8;s1s9s10;s8;s9s12;s4s7;s3s5s9;s14;s2;s16;s17;s2s6s18;s10;s12;s13;s7;s16;s17;s17;s18;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12018.inp" -scrdir="/scratch/" chk=000258286.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 000258286 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 16 16 16 16 16 16 14 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 15.9949146 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 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 0 2 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 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 12 12 13 14 16 16 17 17 17 18 18 19 19 19 11 29 17 20 15 33 14 15 20 8 14 24 10 12 11 13 15 11 21 13 22 23 16 18 25 19 26 27 20 28 30 31 32 1.3477 1.0346 1.4758 1.3665 1.3695 0.9995 1.2124 1.2273 1.2104 1.4226 1.4204 1.0266 1.4028 1.4175 1.4209 1.4136 1.4482 1.4051 1.0875 1.3819 1.0959 1.0961 1.4965 1.3351 1.0959 1.5116 1.1036 1.1036 1.4896 1.1 1.0972 1.0994 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 15 8 8 14 7 7 10 11 11 13 8 8 11 1 1 9 8 8 13 9 9 12 4 4 7 3 3 5 14 14 18 2 2 2 19 19 26 16 16 20 17 17 17 30 30 31 2 2 6 1 2 3 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 29 20 33 14 24 24 10 12 12 13 15 15 11 21 21 9 10 10 13 22 22 12 23 23 7 16 16 5 9 9 18 25 25 19 26 27 26 27 27 20 28 28 30 31 32 31 32 32 6 18 18 113.139 116.9064 111.7582 126.2967 115.4953 118.208 116.8263 122.4043 120.7694 118.22 119.2016 122.5784 118.7106 122.9141 118.3753 123.0726 115.593 121.3344 119.7304 120.0607 120.2089 121.2353 118.3334 120.4314 122.6172 124.1405 113.2423 119.0076 114.5625 126.4298 120.0906 118.3055 121.6039 103.5457 107.496 107.4953 113.8302 113.8301 110.0549 120.6266 123.3273 116.0461 111.206 111.562 111.5619 107.8724 107.8724 106.5426 122.6925 108.6201 128.6875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 20 20 20 17 17 33 33 14 14 24 24 8 8 24 24 7 7 12 12 7 7 10 10 13 13 15 15 11 11 15 15 11 11 13 13 8 8 21 21 8 8 22 22 4 4 7 7 14 14 25 25 2 2 2 26 26 26 27 27 27 16 16 28 28 1 1 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 11 11 17 17 17 20 20 15 15 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 9 10 19 26 27 6 18 5 9 10 12 10 12 4 16 4 16 11 21 11 21 13 22 13 22 1 10 1 10 12 23 12 23 3 5 3 5 1 9 1 9 9 23 9 23 18 25 18 25 20 28 20 28 30 31 32 30 31 32 30 31 32 2 6 2 6 0.0011 179.9904 -179.9961 -59.2196 59.2279 0.0056 179.9931 -0.0033 -179.9967 179.9858 -0.0152 -0.009 179.99 -0.0092 -179.9727 179.9855 0.022 179.9989 0.0083 -0.0001 -179.9907 -179.9974 0.0039 0.0016 -179.9972 179.9917 0.003 -0.0089 -179.9976 -0.0015 179.9908 179.9991 -0.0086 179.9933 0.0005 -0.0073 179.9998 -179.9917 -0.0022 -0.0007 179.9888 -0.0007 -179.9928 179.998 0.0059 0.0083 -179.9938 179.9711 -0.031 179.9985 -0.0008 0.0007 -179.9986 179.9995 -59.5177 59.5169 63.61 -175.9073 -56.8726 -63.6117 56.8711 175.9057 -179.9982 -0.0117 0.0011 179.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 8045 LenP2D= 25798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.65D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00550 0.00613 0.00805 0.00892 0.01139 0.01386 0.01407 0.01422 0.01448 0.01629 0.01736 0.01788 0.01862 0.01869 0.01944 0.01958 0.02000 0.02037 0.02074 0.02095 0.02098 0.02135 0.02172 0.02337 0.02935 0.05383 0.05629 0.05679 0.05842 0.06027 0.11145 0.13492 0.14114 0.15776 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16014 0.16189 0.16505 0.21317 0.21982 0.22149 0.22271 0.22589 0.23238 0.23510 0.24614 0.24748 0.25000 0.25000 0.25000 0.25001 0.25495 0.26087 0.30844 0.31818 0.32790 0.33282 0.33303 0.33512 0.33693 0.33749 0.33861 0.34007 0.34058 0.34143 0.34175 0.35165 0.35417 0.36571 0.38268 0.39905 0.41012 0.41585 0.42099 0.43305 0.44209 0.44832 0.47747 0.47780 0.47996 0.50800 0.51696 0.55025 0.58847 0.66235 0.79559 0.95097 0.99253 RFO step: Lambda=-5.00083833D-06. 1 2 3 0.00255359 0.00000450 0.00000000 0.00000320 0.00000137 0.00000137 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.60385 1.93137 2.82926 2.63515 2.62301 1.87995 2.39605 2.41899 2.37714 2.67519 2.65392 1.93458 2.67541 2.70425 2.72093 2.68790 2.75494 2.66325 2.06973 2.64303 2.05964 2.06714 2.82077 2.57131 2.07748 2.88076 2.08843 2.08848 2.80360 2.06935 2.08850 2.08431 2.08441 1.88761 2.02539 1.90149 2.24940 2.01172 2.02207 2.03976 2.13954 2.10388 2.07448 2.06337 2.14534 2.10035 2.12418 2.05866 2.13454 2.05991 2.08873 2.07335 2.08587 2.12397 2.12558 2.06424 2.09337 2.16396 2.14755 1.97168 2.10028 2.01720 2.16571 2.11519 2.09625 2.07175 1.86419 1.88679 1.88729 1.96838 1.96825 1.88581 2.10937 2.10466 2.06916 1.91447 1.93637 1.93734 1.89078 1.89067 1.89298 2.15738 1.92274 2.20306 -0.00012 3.14155 3.11780 -1.04268 0.99497 -0.00266 -3.14016 -0.00031 -3.14104 3.13804 -0.00373 -0.00223 3.13919 -0.00090 -3.14158 3.13936 -0.00131 3.14135 -0.00055 -0.00007 3.14121 -3.14105 0.00045 0.00036 -3.14132 -3.14120 0.00031 0.00054 -3.14114 -0.00002 3.14151 3.14142 -0.00023 3.14100 0.00031 -0.00044 -3.14113 3.14125 -0.00027 -0.00004 -3.14156 -0.00031 3.14134 3.14137 -0.00016 -0.00604 3.13599 3.13465 -0.00651 3.14154 -0.00078 -0.00048 3.14038 3.14145 -1.05343 1.05267 1.07118 -3.12370 -1.01760 -1.07093 1.01737 3.12348 3.13060 -0.00677 -0.01028 3.13554 -0.00011 -0.00029 -0.00019 0.00000 0.00031 -0.00011 -0.00029 0.00051 0.00015 0.00008 0.00031 -0.00010 0.00000 0.00005 0.00051 0.00022 0.00068 0.00028 0.00010 0.00011 -0.00003 -0.00005 0.00035 0.00010 0.00000 -0.00009 0.00005 0.00004 0.00041 -0.00002 0.00000 0.00012 0.00012 -0.00012 -0.00012 0.00020 0.00015 -0.00011 -0.00004 -0.00009 0.00009 0.00000 -0.00012 0.00037 -0.00025 0.00014 0.00000 -0.00013 0.00031 -0.00017 -0.00014 0.00001 0.00005 -0.00006 0.00010 -0.00006 -0.00005 0.00022 0.00023 -0.00045 0.00003 -0.00020 0.00017 -0.00003 -0.00009 0.00011 -0.00010 0.00002 0.00004 -0.00001 0.00001 0.00005 0.00002 0.00011 -0.00013 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00003 0.00032 -0.00033 0.00001 -0.00001 -0.00002 -0.00004 -0.00010 -0.00002 0.00009 -0.00008 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00005 0.00002 -0.00003 -0.00001 -0.00004 0.00008 -0.00010 0.00008 -0.00010 0.00075 -0.00173 0.00016 0.00066 0.00120 -0.00010 -0.00036 -0.00025 0.00018 -0.00016 0.00060 -0.00014 -0.00002 0.00001 0.00001 -0.00001 0.00110 0.00001 0.00021 0.00026 -0.00006 -0.00008 0.00069 -0.00004 -0.00004 0.00010 0.00001 0.00002 0.00058 -0.00002 -0.00005 0.00017 0.00016 0.00001 -0.00064 0.00017 0.00032 0.00000 -0.00032 -0.00001 0.00027 -0.00026 -0.00013 0.00000 0.00013 0.00029 0.00020 -0.00048 0.00040 -0.00036 -0.00004 0.00004 0.00046 -0.00050 0.00010 -0.00014 0.00004 0.00048 0.00052 -0.00100 0.00055 -0.00091 0.00036 -0.00019 -0.00045 0.00064 -0.00041 0.00004 -0.00013 -0.00004 -0.00008 0.00060 0.00021 0.00080 -0.00101 -0.00001 -0.00008 -0.00023 0.00027 0.00029 -0.00022 0.00039 -0.00083 0.00042 -0.00013 -0.00023 0.00452 0.00426 0.00492 0.00128 -0.00135 0.00027 -0.00032 0.00066 0.00067 0.00035 0.00036 0.00038 -0.00044 0.00069 -0.00013 -0.00001 0.00011 -0.00001 0.00010 -0.00007 -0.00006 -0.00007 -0.00005 -0.00019 -0.00008 -0.00023 -0.00012 0.00000 -0.00001 0.00005 0.00003 0.00023 -0.00038 0.00019 -0.00042 0.00019 0.00009 0.00008 -0.00002 0.00007 0.00008 0.00006 0.00007 0.00075 0.00076 0.00157 0.00158 0.00007 0.00013 0.00006 0.00012 0.00009 0.00037 -0.00012 0.00032 0.00060 0.00011 -0.00038 -0.00010 -0.00059 0.00285 0.00013 0.00279 0.00008 -0.00074 0.00077 -0.00055 -0.00054 -0.00045 -0.00012 -0.00021 0.00035 -0.00023 0.00024 0.00017 -0.00006 0.00006 0.00000 0.00063 0.00044 0.00035 0.00053 0.00000 -0.00006 0.00002 -0.00005 0.00045 0.00011 0.00002 -0.00032 0.00010 0.00007 0.00059 -0.00003 0.00004 0.00012 0.00015 0.00002 0.00032 0.00086 -0.00023 -0.00024 0.00047 0.00000 -0.00018 0.00018 -0.00007 0.00057 -0.00050 0.00009 0.00004 -0.00013 0.00033 -0.00004 -0.00029 -0.00007 -0.00005 0.00012 0.00017 -0.00002 -0.00014 0.00004 0.00054 -0.00058 0.00005 0.00009 -0.00014 0.00006 -0.00015 0.00009 -0.00020 -0.00028 0.00020 -0.00010 0.00017 0.00020 -0.00004 0.00000 0.00004 0.00011 -0.00001 0.00025 -0.00007 -0.00012 -0.00017 0.00071 -0.00045 -0.00026 0.00027 0.00039 -0.00847 -0.00886 -0.00867 0.00055 0.00004 0.00012 -0.00012 -0.00112 -0.00123 -0.00061 -0.00072 -0.00030 0.00064 -0.00082 0.00013 -0.00005 -0.00022 0.00006 -0.00011 0.00018 0.00022 0.00006 0.00011 0.00028 0.00016 0.00032 0.00019 -0.00003 0.00004 -0.00007 0.00000 0.00013 -0.00013 0.00016 -0.00009 -0.00029 -0.00017 -0.00013 -0.00001 -0.00008 -0.00015 -0.00012 -0.00019 -0.00123 -0.00138 -0.00217 -0.00232 -0.00005 -0.00007 0.00010 0.00008 -0.00035 -0.00037 -0.00043 0.00018 0.00016 0.00010 -0.00014 -0.00016 -0.00021 -0.00170 -0.00222 -0.00168 -0.00221 0.00001 -0.00097 -0.00039 0.00013 0.00074 -0.00022 -0.00057 0.00010 -0.00005 0.00008 0.00077 -0.00020 0.00004 0.00001 0.00064 0.00043 0.00145 0.00054 0.00021 0.00021 -0.00004 -0.00013 0.00114 0.00007 -0.00003 -0.00021 0.00011 0.00008 0.00118 -0.00005 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-0.00209 0.00111 -0.00213 2.60386 1.93040 2.82888 2.63528 2.62375 1.87973 2.39547 2.41909 2.37709 2.67527 2.65468 1.93438 2.67545 2.70426 2.72157 2.68832 2.75639 2.66379 2.06994 2.64324 2.05960 2.06701 2.82191 2.57138 2.07745 2.88054 2.08854 2.08856 2.80478 2.06930 2.08849 2.08460 2.08472 1.88764 2.02508 1.90251 2.24949 2.01148 2.02221 2.03974 2.13964 2.10380 2.07428 2.06394 2.14497 2.10072 2.12442 2.05804 2.13527 2.05951 2.08840 2.07332 2.08628 2.12359 2.12584 2.06408 2.09327 2.16447 2.14861 1.97010 2.10088 2.01637 2.16593 2.11505 2.09565 2.07249 1.86358 1.88655 1.88736 1.96824 1.96833 1.88660 2.10954 2.10546 2.06819 1.91457 1.93627 1.93736 1.89099 1.89085 1.89259 2.15849 1.92146 2.20323 0.00002 -3.14147 3.11384 -1.04727 0.99122 -0.00083 -3.14147 0.00008 -3.14148 3.13758 -0.00429 -0.00249 3.13882 -0.00082 -3.14137 3.13924 -0.00131 3.14130 -0.00066 -0.00002 3.14120 -3.14095 0.00061 0.00036 -3.14127 -3.14111 0.00038 0.00063 -3.14107 -0.00005 3.14155 3.14140 -0.00020 3.14136 -0.00019 -0.00008 3.14155 3.14115 -0.00035 -0.00009 -3.14159 -0.00032 3.14127 3.14131 -0.00029 -0.00651 3.13537 3.13405 -0.00725 3.14156 -0.00072 -0.00033 3.14058 3.14119 -1.05344 1.05212 1.07168 -3.12294 -1.01738 -1.07144 1.01712 3.12268 3.13175 -0.00886 -0.00917 3.13341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000684 0.000146 0.008964 0.002554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.471638e-06 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 12 12 13 14 16 16 17 17 17 18 18 19 19 19 11 29 17 20 15 33 14 15 20 8 14 24 10 12 11 13 15 11 21 13 22 23 16 18 25 19 26 27 20 28 30 31 32 1.3779 1.022 1.4972 1.3945 1.388 0.9948 1.2679 1.2801 1.2579 1.4156 1.4044 1.0237 1.4158 1.431 1.4399 1.4224 1.4579 1.4093 1.0953 1.3986 1.0899 1.0939 1.4927 1.3607 1.0994 1.5244 1.1051 1.1052 1.4836 1.0951 1.1052 1.103 1.103 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 11 17 15 8 8 14 7 7 10 11 11 13 8 8 11 1 1 9 8 8 13 9 9 12 4 4 7 3 3 5 14 14 18 2 2 2 19 19 26 16 16 20 17 17 17 30 30 31 2 2 6 1 2 3 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 29 20 33 14 24 24 10 12 12 13 15 15 11 21 21 9 10 10 13 22 22 12 23 23 7 16 16 5 9 9 18 25 25 19 26 27 26 27 27 20 28 28 30 31 32 31 32 32 6 18 18 108.1518 116.0463 108.9472 128.8809 115.2632 115.8558 116.8694 122.5869 120.5437 118.8588 118.2225 122.9187 120.3412 121.7064 117.9523 122.3003 118.0241 119.6756 118.7941 119.5114 121.6945 121.7865 118.2721 119.9414 123.9857 123.0453 112.969 120.3371 115.5769 124.0859 121.1912 120.1061 118.7027 106.8101 108.105 108.1337 112.7796 112.7721 108.049 120.8578 120.5881 118.5541 109.6908 110.9456 111.0013 108.3339 108.3276 108.4596 123.6088 110.1649 126.2259 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 29 29 20 20 20 17 17 33 33 14 14 24 24 8 8 24 24 7 7 12 12 7 7 10 10 13 13 15 15 11 11 15 15 11 11 13 13 8 8 21 21 8 8 22 22 4 4 7 7 14 14 25 25 2 2 2 26 26 26 27 27 27 16 16 28 1 1 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 11 11 17 17 17 20 20 15 15 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 9 10 19 26 27 6 18 5 9 10 12 10 12 4 16 4 16 11 21 11 21 13 22 13 22 1 10 1 10 12 23 12 23 3 5 3 5 1 9 1 9 9 23 9 23 18 25 18 25 20 28 20 28 30 31 32 30 31 32 30 31 32 2 6 2 -0.0068 -180.0022 178.6367 -59.7413 57.0075 -0.1523 -179.9178 -0.0179 -179.9682 179.7964 -0.2136 -0.1279 179.8621 -0.0516 -179.999 179.8723 -0.0751 179.9863 -0.0315 -0.004 179.9783 -179.9692 0.0259 0.0205 -179.9844 -179.9776 0.0178 0.0308 -179.9738 -0.001 179.9955 179.9902 -0.0133 179.9661 0.0179 -0.0251 180.0267 179.9803 -0.0153 -0.0026 -179.9982 -0.0179 179.9856 179.9871 -0.0093 -0.3459 179.679 179.6021 -0.373 179.9969 -0.0448 -0.0277 179.9307 179.9917 -60.3574 60.3136 61.3741 -178.975 -58.304 -61.3597 58.2912 178.9622 179.3702 -0.3878 -0.589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 266.14219999999983 AuxInfo=1/0/N:19,17,12,13,16,18,10,8,9,11,14,20,15,7,1,4,6,3,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:33OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;;s8;s1s9s10;s8;s9s12;s4s7;s3s5s9;s14;s2;s16;s17;s2s6s18;s10;s12;s13;s7;s16;s17;s17;s18;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.700548 0.000000 4.228012 11.824444 0.000000 6.521846 4.980299 6.864069 0.000000 2.668816 12.337633 2.238767 7.610105 0.000000 9.648919 2.262511 11.554608 5.159348 11.653621 0.000000 4.735652 5.980662 6.415375 2.311661 6.462383 5.212987 0.000000 3.614389 7.285488 5.014682 2.918728 5.073920 6.632766 1.422625 0.000000 2.434202 9.993093 2.371004 5.219979 2.390501 9.450436 4.239877 2.817964 0.000000 2.329492 8.380261 4.834707 4.301034 4.285249 7.434857 2.406878 1.402830 2.463703 0.000000 1.347693 9.665650 3.678021 5.263973 2.881375 8.819259 3.695504 2.415774 1.420932 1.405085 0.000000 4.149084 7.689063 4.161047 2.802979 4.823518 7.427916 2.488849 1.417473 2.435967 2.451877 2.803005 0.000000 3.690533 9.059388 2.779179 4.128819 3.657826 8.795272 3.738213 2.421073 1.413643 2.820441 2.432506 1.381876 0.000000 6.080373 4.768128 7.180689 1.212366 7.569545 4.426917 1.420392 2.536480 5.231826 3.759488 4.946191 3.023507 4.403450 0.000000 2.866084 11.414152 1.369518 6.576051 1.227325 10.898381 5.686993 4.265671 1.448176 3.773824 2.474704 3.773207 2.510029 6.663254 0.000000 7.130559 3.572675 8.638903 2.397073 8.880356 2.933473 2.436143 3.807753 6.601025 4.816487 6.131311 4.497859 5.870323 1.496535 8.046366 0.000000 11.964492 1.475753 13.270613 6.444172 13.712376 2.704458 7.292986 8.642055 11.390047 9.665729 10.988442 9.122774 10.498802 6.158635 12.821241 4.857260 0.000000 8.404614 2.320783 9.582484 2.850379 10.021018 2.436801 3.672420 4.964740 7.686225 6.078093 7.347927 5.425482 6.805295 2.454736 9.115049 1.335132 3.706714 0.000000 13.037838 2.346838 13.962713 7.103167 14.605645 4.159045 8.309079 9.583914 12.239825 10.713580 11.980382 9.881662 11.229728 7.050549 13.641475 5.916240 1.511571 4.636975 0.000000 9.542095 1.366468 11.014016 4.339052 11.334353 1.210383 4.888410 6.260679 9.041268 7.247312 8.580610 6.853129 8.234963 3.837890 10.482682 2.455183 2.422853 1.489616 3.635827 0.000000 2.517421 8.399892 5.785021 4.859299 4.924668 7.180366 2.659799 2.192874 3.433884 1.087546 2.146964 3.454481 3.907491 4.079751 4.621285 4.845222 9.588431 6.168491 10.746667 7.171477 0.000000 5.244645 7.063088 4.808778 2.083055 5.781876 7.106252 2.740453 2.183200 3.428789 3.441400 3.898851 1.095866 2.152768 2.716711 4.660539 4.201130 8.527074 4.902682 9.157958 6.381214 4.362950 0.000000 4.585220 9.551244 2.420695 4.571486 3.952652 9.510322 4.639016 3.421182 2.161149 3.916451 3.421139 2.155309 1.096089 5.083420 2.725628 6.578583 11.015476 7.377902 11.624633 8.847037 5.003333 2.488441 0.000000 4.724896 6.078141 7.046335 3.202827 6.790398 4.931796 1.026613 2.082088 4.751187 2.518681 3.919559 3.375627 4.502799 2.109489 6.166670 2.540142 7.270531 3.873325 8.424576 4.850665 2.323782 3.750166 5.481982 0.000000 6.972687 4.005372 9.011240 3.338493 8.983326 2.685837 2.599050 4.017392 6.826876 4.749412 6.137042 4.983945 6.303108 2.235128 8.270130 1.095858 5.078701 2.125313 6.322949 2.690943 4.531253 4.901138 7.129715 2.249092 0.000000 12.042169 2.091687 13.538496 6.798648 13.881643 2.660393 7.453983 8.825454 11.595487 9.777208 11.121154 9.392262 10.767852 6.410795 13.032057 5.053142 1.103637 4.030357 2.202471 2.676775 9.629714 8.859799 11.333237 7.344173 5.136053 0.000000 12.041813 2.091680 13.538292 6.798760 13.881293 2.660563 7.453986 8.825349 11.595252 9.776968 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-6.3006 -46.2211 -6.1885 -2591.6726 -2416.0598 -187.2069 -7.8032 -14.9315 2.8488 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 0 266.14219999999983 AuxInfo=1/0/N:19,17,12,13,16,18,10,8,9,11,14,20,15,7,1,4,6,3,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:33OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;;s8;s1s9s10;s8;s9s12;s4s7;s3s5s9;s14;s2;s16;s17;s2s6s18;s10;s12;s13;s7;s16;s17;s17;s18;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.787355 0.000000 4.252476 12.052774 0.000000 6.686612 5.057936 7.050320 0.000000 2.593612 12.454824 2.315188 7.766676 0.000000 9.567086 2.338545 11.610727 5.193157 11.578629 0.000000 4.800821 6.029007 6.473426 2.360236 6.475765 5.168082 0.000000 3.691639 7.356055 5.076460 3.002183 5.101908 6.583726 1.415649 0.000000 2.468214 10.119010 2.408152 5.350278 2.419843 9.418916 4.251960 2.837508 0.000000 2.389478 8.420386 4.871545 4.393298 4.272017 7.335408 2.412490 1.415765 2.463470 0.000000 1.377899 9.743859 3.721633 5.395250 2.863754 8.737027 3.715515 2.450802 1.439854 1.409330 0.000000 4.232310 7.831561 4.229312 2.909965 4.883676 7.450517 2.496804 1.431026 2.464783 2.472131 2.854973 0.000000 3.742310 9.226738 2.830679 4.260029 3.711242 8.818896 3.750942 2.435589 1.422373 2.824190 2.464403 1.398634 0.000000 6.149978 4.841659 7.289970 1.267933 7.621717 4.420541 1.404392 2.544068 5.277868 3.765346 4.982930 3.069974 4.463527 0.000000 2.868060 11.560650 1.388035 6.721902 1.280074 10.873726 5.708323 4.294748 1.457852 3.779840 2.486728 3.812019 2.530272 6.722809 0.000000 7.151295 3.636341 8.727002 2.428964 8.887170 2.928930 2.415891 3.794838 6.618437 4.786413 6.126205 4.533523 5.914567 1.492685 8.075367 0.000000 12.009873 1.497180 13.491744 6.535720 13.798397 2.764212 7.330506 8.698775 11.498775 9.678031 11.036381 9.263385 10.661633 6.230693 12.949397 4.914687 0.000000 8.470024 2.360496 9.744301 2.890560 10.094419 2.447300 3.684323 4.996073 7.763873 6.089711 7.393767 5.515064 6.913666 2.486628 9.209400 1.360681 3.750468 0.000000 13.212660 2.426014 14.356257 7.309963 14.853530 4.252900 8.450416 9.762788 12.497837 10.845274 12.163323 10.161659 11.546099 7.232237 13.929164 6.062104 1.524430 4.771048 0.000000 9.559323 1.394460 11.147963 4.373344 11.360996 1.257927 4.886612 6.268835 9.086797 7.224723 8.585827 6.924587 8.320551 3.858012 10.542249 2.474542 2.453473 1.483604 3.722752 0.000000 2.582132 8.371987 5.830621 4.923615 4.908878 7.010213 2.651950 2.198609 3.444983 1.095253 2.152406 3.474903 3.919243 4.053062 4.638025 4.770205 9.521869 6.125554 10.786994 7.087450 0.000000 5.321693 7.243798 4.890275 2.188591 5.852599 7.175916 2.741257 2.184571 3.459102 3.452763 3.944666 1.089914 2.178506 2.774871 4.705789 4.260524 8.715864 5.021378 9.491873 6.488050 4.370705 0.000000 4.627090 9.759776 2.472737 4.705894 4.022789 9.570896 4.652253 3.433080 2.166488 3.917950 3.448725 2.163329 1.093884 5.155478 2.745146 6.642785 11.228109 7.514610 12.003877 8.965924 5.012879 2.517321 0.000000 4.775397 6.068276 7.090124 3.231520 6.778294 4.823413 1.023736 2.071017 4.751448 2.515117 3.921985 3.380112 4.506534 2.067453 6.174097 2.475169 7.240555 3.835109 8.485256 4.795796 2.304128 3.747462 5.486164 0.000000 6.983623 4.020137 9.088047 3.396884 8.968752 2.611463 2.614638 4.020430 6.840356 4.725029 6.125609 5.030056 6.347122 2.254539 8.289429 1.099356 5.071930 2.120581 6.390086 2.667610 4.457693 4.967775 7.190061 2.217497 0.000000 12.067668 2.119262 13.732195 6.885197 13.938863 2.721059 7.487382 8.871071 11.683016 9.776700 11.150007 9.517372 10.909977 6.476838 13.135295 5.109316 1.105149 4.072867 2.202237 2.713582 9.552401 9.031649 11.521934 7.313327 5.130365 0.000000 12.027499 2.119652 13.714213 6.879846 13.908241 2.682655 7.459454 8.844621 11.657747 9.741456 11.116282 9.501160 10.892969 6.459086 13.110202 5.086144 1.105174 4.060938 2.202164 2.694274 9.509682 9.023828 11.511081 7.276444 5.095504 1.788744 0.000000 8.861219 2.511857 9.647375 2.599617 10.247247 3.387008 4.083084 5.234225 7.854700 6.474904 7.683319 5.469240 6.844107 2.711644 9.263978 2.137059 4.008426 1.095053 4.710533 2.225607 6.680461 4.784150 7.299474 4.471058 3.101425 4.464694 4.467003 0.000000 1.022035 11.653020 3.675055 7.339297 1.685417 10.520074 5.629889 4.404579 2.477923 3.235694 1.954637 4.673781 3.888816 6.929039 2.313411 8.021195 12.911852 9.314164 14.076863 10.458534 3.577770 5.750544 4.592024 5.705317 7.922120 12.989979 12.951983 9.634084 0.000000 14.137173 3.398158 15.414340 8.377262 15.851925 4.894649 9.412860 10.752062 13.515183 11.787844 13.127757 11.206716 12.596639 8.238972 14.954360 7.004338 2.163488 5.758188 1.105187 4.583849 11.669271 10.563453 13.078583 9.379116 7.228220 2.551351 2.551164 5.779500 15.023382 0.000000 13.261733 2.680545 14.220606 7.207365 14.809226 4.664036 8.494591 9.760149 12.437837 10.889500 12.173991 10.072756 11.437947 7.235686 13.850717 6.169139 2.177743 4.858671 1.102968 3.995278 10.893090 9.356082 11.843762 8.602696 6.593392 3.115257 2.549924 4.660056 14.098221 1.790210 0.000000 13.299112 2.681036 14.238648 7.213143 14.838825 4.687246 8.520013 9.784973 12.462325 10.921955 12.205681 10.088787 11.454868 7.252353 13.875256 6.189159 2.178486 4.869482 1.103024 4.009259 10.931380 9.364280 11.854955 8.634876 6.621361 2.550976 3.115766 4.658501 14.134048 1.790183 1.789870 0.000000 4.721214 13.044186 0.994825 8.045134 2.363288 12.569674 7.417111 6.009923 3.250663 5.685952 4.435362 5.216699 3.818680 8.270796 1.952700 9.698356 14.480058 10.731317 15.350685 12.128395 6.582924 5.883856 3.444180 7.991298 10.029501 14.713092 14.694185 10.642035 3.972138 16.407981 15.212985 15.231952 0.000000 1.4090648 0.0839692 0.0793294 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= 205 205 205 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 7990 LenP2D= 25573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.96D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 205 205 205 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1007.63400075441 -1007.76545747257 -0.131456718156 -1007.88317470128 -0.117717228709 -1007.18417746054 0.698997240743 -1008.01475082714 -0.830573366608 -1008.07204648320 -0.057295656056 -1008.07430679357 -0.002260310367 -1008.07438753700 -0.000080743433 -1008.07440465706 -0.000017120065 -1008.07441266572 -0.000008008658 -1008.07433253968 0.000080126042 -1008.07433257572 -0.000000036036 -1008.07433269230 -0.000000116584 -1008.07433277125 -0.000000078945 -1008.07433278415 -0.000000012901 -1008.07433278483 -0.000000000678 -1008.07433278493 -0.000000000102 -1008.07433278493 0.000000000001 -1008.07433278 18 1.004463273921e+03 -5.141416616523e+03 1.738012524475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.64619089e-01 -1.75949724e-01 -7.37633675e-03 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 8 8 8 8 8 8 7 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 0.037338140 0.022457671 0.000555850 -0.003407108 -0.020032876 -0.000319230 0.002566881 -0.027928792 -0.000384954 0.000765282 -0.075752104 -0.001079488 0.045932050 0.056223220 0.001092070 -0.005396169 0.071073577 0.001004467 -0.000828160 -0.002068313 -0.000017686 -0.015591422 0.008010980 0.000014807 -0.004047058 -0.004324778 -0.000097038 0.001995587 -0.005590193 -0.000068283 -0.006482794 -0.001915294 -0.000054826 -0.013604897 -0.015622115 -0.000309330 0.010006023 -0.007282301 -0.000045897 0.001672776 0.074772425 0.001032280 -0.031206977 -0.032974522 -0.000653620 0.027041535 0.009291259 0.000349746 0.001507818 -0.002075385 -0.000022774 -0.024675390 -0.009067698 -0.000310326 -0.008602340 -0.005573757 -0.000124979 0.020021594 -0.052698213 -0.000627335 -0.001216576 0.004256428 0.000047814 0.002944041 0.004768933 0.000092688 -0.000904028 0.001786778 0.000023147 -0.001244172 -0.003715161 -0.000061650 -0.003800090 0.001462184 -0.000008608 -0.003481765 0.001969793 -0.001017250 -0.003509992 0.001940077 0.001025458 0.004008167 0.003681304 0.000085294 -0.019232945 -0.002894551 -0.000165737 -0.005085418 0.001828224 -0.000007887 0.001193675 0.000715747 -0.003629745 0.001158649 0.000626007 0.003654607 -0.005834917 0.004651445 0.000028416 0.075752104 0.018340883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.09257649139 -1008.09294086964 -0.000364378247 -1008.09293870184 0.000002167798 -1008.09294210839 -0.000003406553 -1008.09295061179 -0.000008503397 -1008.09294981217 0.000000799618 -1008.09295087397 -0.000001061805 -1008.09295086851 0.000000005467 -1008.09295089519 -0.000000026685 -1008.09295089771 -0.000000002512 -1008.09295089782 -0.000000000116 -1008.09295089782 0.000000000006 -1008.09295090 12 1.003529870942e+03 -5.110303081660e+03 1.722915125095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85944 0.94715 0.89876 1.05885 1.13825 1.26308 0.23233 0.37249 0.50594 1.13243 0.85923 0.95425 0.90261 0.98124 1.18129 1.24360 0.16237 0.38135 0.46644 1.13234 0.85940 0.95280 0.88984 1.07312 1.10564 1.27366 0.28716 0.33673 0.51067 1.13252 0.85917 0.97461 0.86258 1.32354 1.03022 1.02139 0.45240 0.21152 0.38096 1.13249 0.85924 0.96417 0.88155 1.18409 1.13145 1.07023 0.36656 0.32621 0.41858 1.13254 0.85915 0.97714 0.85560 1.30592 1.04735 1.01906 0.45458 0.21733 0.38309 1.15916 0.83107 0.82580 0.76214 0.97418 0.99146 1.14719 0.13329 0.17364 0.47839 1.17444 0.81407 0.77139 0.30013 0.81809 0.95837 0.78120 -0.11461 -0.25681 0.19581 1.17420 0.81402 0.74364 0.44110 0.88209 0.90936 0.86506 -0.04621 -0.16491 0.27395 1.17425 0.81410 0.74056 0.57221 0.90239 0.92768 0.82909 0.19779 0.17269 0.26809 1.17447 0.81388 0.77553 0.33330 0.90361 0.84415 0.77445 0.00600 -0.00204 0.18099 1.17431 0.81408 0.74768 0.56323 0.93956 0.91589 0.78306 0.07222 0.11452 0.23845 1.17440 0.81395 0.75413 0.58750 0.92771 0.94860 0.72639 0.01830 0.14078 0.22137 1.17452 0.81411 0.79225 0.21924 0.88666 0.85776 0.74899 0.08902 0.01765 0.16193 1.17461 0.81386 0.80371 0.21925 0.92757 0.78454 0.73527 0.13421 0.06420 0.17412 1.17443 0.81399 0.76109 0.55266 0.91321 0.94648 0.73751 0.04133 0.12317 0.24227 1.17444 0.81421 0.75127 0.60293 0.68724 0.90764 0.97864 0.02398 0.09304 0.19874 1.17443 0.81399 0.76397 0.54698 0.90120 0.96817 0.72605 0.01422 0.13280 0.20607 1.17421 0.81437 0.72603 0.68325 0.89673 0.88771 0.93786 0.16723 0.15233 0.23021 1.17461 0.81399 0.80541 0.22741 0.87001 0.84644 0.73855 0.05020 0.05456 0.17354 0.50960 0.23542 0.50401 0.18149 0.51099 0.21744 0.49563 0.18505 0.50815 0.24422 0.51250 0.25514 0.51227 0.25491 0.50318 0.20797 0.44461 0.16486 0.50694 0.27925 0.50849 0.25867 0.50850 0.25853 0.46985 0.13806 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 O O O O O O N 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 -0.408575 -0.264820 -0.421344 -0.248924 -0.334559 -0.251751 -0.476316 0.557929 0.107703 -0.598864 0.195665 -0.363007 -0.313126 0.237871 0.168657 -0.306142 -0.232135 -0.247875 -0.669949 0.245286 0.254981 0.314504 0.271571 0.319315 0.247623 0.232359 0.232824 0.288851 0.390537 0.213816 0.232835 0.232976 0.392084 0.00000 -8.24761795e-01 -2.27372127e-01 -1.60418429e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0963 -0.5779 -0.0408 2.1749 -86.7238 -121.8875 -117.5025 -10.0230 0.2971 -0.1359 21.9808 -13.1829 -8.7979 -10.0230 0.2971 -0.1359 -164.5794 -5.6643 -7.6647 37.9407 -138.1658 -4.9430 2.1549 2.8721 -2.7168 -0.0130 -11615.0709 -992.0896 -128.6832 -594.4120 -20.7589 -54.7344 -5.2651 -38.9345 -3.9559 -2733.1350 -2485.4943 -186.1569 -9.7595 -11.6935 -9.8590 0 -1008.0929509 9.188E-9 2.038E-4 16.3421967,-9.8011748,-6.5410219,-7.4518872,0.2208929,-0.1010664 C01 [X(C13H13N1O6)] -0.8247618 -0.2273721 -0.0160418 @ 0.000046564 0.000017697 -0.000001506 -0.000030320 -0.000243481 0.000214919 0.000195774 -0.000189259 -0.000024370 -0.000017152 0.000289403 0.000041399 0.000386451 0.000339602 -0.000046535 0.000109100 0.000166114 0.000158062 -0.000005285 0.000417069 0.000036892 0.000034144 0.000067440 -0.000017326 -0.000326576 -0.000129873 -0.000024931 -0.000304430 -0.000165662 0.000000660 0.000351976 0.000464930 -0.000002274 -0.000142754 -0.000044855 0.000020524 -0.000020024 -0.000191913 -0.000013177 0.000082189 -0.000989751 -0.000114791 0.000194048 -0.000237092 0.000092981 -0.000251198 0.000488761 0.000014880 0.000081074 0.000053190 -0.000121323 0.000392114 -0.000403894 0.000092973 0.000021490 0.000209083 0.000014516 -0.000616388 0.000320570 -0.000428585 0.000028672 0.000109934 0.000004077 0.000062563 -0.000010703 -0.000012135 -0.000014138 0.000045753 0.000001185 0.000056589 -0.000092164 0.000012421 0.000095623 0.000001729 0.000025762 0.000007908 -0.000065860 0.000107493 0.000019238 0.000000402 -0.000051527 -0.000113976 0.000018485 0.000014991 -0.000295850 0.000035567 0.000020815 0.000006886 0.000020794 0.000003437 0.000047802 -0.000085979 -0.000080251 0.000030476 -0.000110560 0.000064652 -0.000112589 -0.000105475 -0.000003907 266.14219999999983 AuxInfo=1/0/N:19,17,12,13,16,18,10,8,9,11,14,20,15,7,1,4,6,3,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:33OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;;s8;s1s9s10;s8;s9s12;s4s7;s3s5s9;s14;s2;s16;s17;s2s6s18;s10;s12;s13;s7;s16;s17;s17;s18;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000258286 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H13NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.14219999999983 0 1 AuxInfo=1/0/N:19,17,12,13,16,18,10,8,9,11,14,20,15,7,1,4,6,3,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:33OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;;s8;s1s9s10;s8;s9s12;s4s7;s3s5s9;s14;s2;s16;s17;s2s6s18;s10;s12;s13;s7;s16;s17;s17;s18;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12577.inp" -scrdir="/scratch/" chk=000258286-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 000258286 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 16 16 16 16 16 16 14 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 15.9949146 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 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 0 2 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 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| 0.000992 0.000204 0.108938 0.029761 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.723062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.7650918712 226 532 226 73 73 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 33 33 33 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 0 266.14219999999983 AuxInfo=1/0/N:19,17,12,13,16,18,10,8,9,11,14,20,15,7,1,4,6,3,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:33OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;;s8;s1s9s10;s8;s9s12;s4s7;s3s5s9;s14;s2;s16;s17;s2s6s18;s10;s12;s13;s7;s16;s17;s17;s18;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.787355 0.000000 4.252476 12.052773 0.000000 6.686612 5.057936 7.050320 0.000000 2.593612 12.454824 2.315188 7.766676 0.000000 9.567086 2.338545 11.610728 5.193158 11.578630 0.000000 4.800821 6.029007 6.473426 2.360236 6.475765 5.168082 0.000000 3.691639 7.356054 5.076460 3.002183 5.101909 6.583727 1.415648 0.000000 2.468213 10.119009 2.408152 5.350278 2.419843 9.418916 4.251960 2.837508 0.000000 2.389478 8.420386 4.871544 4.393298 4.272017 7.335408 2.412490 1.415766 2.463470 0.000000 1.377898 9.743859 3.721633 5.395251 2.863753 8.737028 3.715516 2.450803 1.439853 1.409330 0.000000 4.232310 7.831560 4.229312 2.909965 4.883677 7.450518 2.496804 1.431026 2.464783 2.472131 2.854974 0.000000 3.742310 9.226738 2.830679 4.260030 3.711242 8.818897 3.750942 2.435589 1.422373 2.824190 2.464403 1.398634 0.000000 6.149978 4.841658 7.289970 1.267933 7.621718 4.420541 1.404392 2.544069 5.277868 3.765346 4.982931 3.069974 4.463527 0.000000 2.868060 11.560650 1.388035 6.721902 1.280074 10.873726 5.708323 4.294748 1.457852 3.779840 2.486728 3.812019 2.530272 6.722809 0.000000 7.151295 3.636341 8.727001 2.428964 8.887170 2.928931 2.415890 3.794838 6.618437 4.786412 6.126205 4.533523 5.914566 1.492684 8.075367 0.000000 12.009874 1.497181 13.491744 6.535721 13.798398 2.764212 7.330507 8.698775 11.498776 9.678031 11.036382 9.263386 10.661634 6.230693 12.949398 4.914688 0.000000 8.470025 2.360495 9.744302 2.890560 10.094420 2.447300 3.684324 4.996073 7.763874 6.089711 7.393768 5.515065 6.913667 2.486628 9.209401 1.360682 3.750468 0.000000 13.212660 2.426014 14.356257 7.309963 14.853530 4.252901 8.450416 9.762788 12.497838 10.845275 12.163324 10.161660 11.546100 7.232237 13.929164 6.062105 1.524430 4.771047 0.000000 9.559323 1.394460 11.147963 4.373344 11.360996 1.257928 4.886612 6.268834 9.086797 7.224723 8.585828 6.924587 8.320551 3.858012 10.542249 2.474543 2.453473 1.483603 3.722752 0.000000 2.582133 8.371987 5.830621 4.923615 4.908878 7.010213 2.651950 2.198610 3.444983 1.095254 2.152406 3.474903 3.919243 4.053062 4.638025 4.770204 9.521869 6.125555 10.786994 7.087450 0.000000 5.321694 7.243798 4.890276 2.188590 5.852600 7.175916 2.741257 2.184571 3.459103 3.452763 3.944668 1.089915 2.178506 2.774871 4.705790 4.260523 8.715864 5.021378 9.491873 6.488050 4.370706 0.000000 4.627090 9.759775 2.472737 4.705894 4.022790 9.570896 4.652253 3.433079 2.166488 3.917949 3.448725 2.163328 1.093884 5.155478 2.745146 6.642785 11.228109 7.514610 12.003877 8.965924 5.012879 2.517321 0.000000 4.775397 6.068275 7.090124 3.231519 6.778295 4.823413 1.023736 2.071017 4.751449 2.515118 3.921986 3.380112 4.506535 2.067453 6.174098 2.475168 7.240554 3.835109 8.485255 4.795796 2.304128 3.747462 5.486164 0.000000 6.983623 4.020137 9.088047 3.396884 8.968752 2.611463 2.614638 4.020430 6.840356 4.725029 6.125609 5.030056 6.347122 2.254539 8.289429 1.099356 5.071930 2.120582 6.390086 2.667610 4.457693 4.967775 7.190061 2.217496 0.000000 12.067668 2.119262 13.732194 6.885197 13.938863 2.721058 7.487382 8.871070 11.683016 9.776699 11.150007 9.517372 10.909977 6.476838 13.135295 5.109316 1.105149 4.072867 2.202238 2.713581 9.552400 9.031649 11.521934 7.313326 5.130365 0.000000 12.027499 2.119652 13.714213 6.879846 13.908242 2.682655 7.459454 8.844621 11.657747 9.741456 11.116283 9.501160 10.892969 6.459086 13.110202 5.086144 1.105173 4.060937 2.202164 2.694274 9.509682 9.023828 11.511081 7.276444 5.095505 1.788744 0.000000 8.861220 2.511857 9.647375 2.599618 10.247248 3.387008 4.083085 5.234225 7.854701 6.474904 7.683320 5.469240 6.844108 2.711644 9.263979 2.137060 4.008426 1.095053 4.710532 2.225607 6.680461 4.784150 7.299474 4.471058 3.101425 4.464693 4.467003 0.000000 1.022034 11.653020 3.675055 7.339297 1.685418 10.520074 5.629889 4.404579 2.477923 3.235694 1.954637 4.673782 3.888816 6.929039 2.313412 8.021195 12.911852 9.314165 14.076863 10.458534 3.577770 5.750545 4.592024 5.705317 7.922120 12.989978 12.951983 9.634084 0.000000 14.137173 3.398158 15.414339 8.377262 15.851925 4.894649 9.412860 10.752062 13.515183 11.787843 13.127758 11.206716 12.596639 8.238971 14.954360 7.004339 2.163487 5.758188 1.105186 4.583849 11.669270 10.563453 13.078583 9.379116 7.228220 2.551351 2.551163 5.779500 15.023382 0.000000 13.261733 2.680545 14.220606 7.207365 14.809226 4.664037 8.494591 9.760149 12.437837 10.889501 12.173991 10.072756 11.437947 7.235686 13.850718 6.169140 2.177743 4.858671 1.102968 3.995278 10.893089 9.356082 11.843762 8.602696 6.593393 3.115258 2.549923 4.660056 14.098221 1.790210 0.000000 13.299112 2.681036 14.238648 7.213142 14.838825 4.687246 8.520012 9.784972 12.462325 10.921955 12.205681 10.088787 11.454868 7.252352 13.875256 6.189160 2.178485 4.869482 1.103023 4.009259 10.931380 9.364280 11.854954 8.634875 6.621361 2.550976 3.115765 4.658501 14.134048 1.790183 1.789870 0.000000 4.721214 13.044186 0.994825 8.045134 2.363289 12.569674 7.417110 6.009923 3.250663 5.685951 4.435361 5.216699 3.818680 8.270796 1.952699 9.698355 14.480058 10.731317 15.350685 12.128395 6.582924 5.883856 3.444180 7.991298 10.029501 14.713092 14.694185 10.642035 3.972138 16.407981 15.212985 15.231951 0.000000 C13H13NO6 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 0 266.14219999999983 AuxInfo=1/0/N:19,17,12,13,16,18,10,8,9,11,14,20,15,7,1,4,6,3,5,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:33OOOO1O1O1NC3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;;s8;s1s9s10;s8;s9s12;s4s7;s3s5s9;s14;s2;s16;s17;s2s6s18;s10;s12;s13;s7;s16;s17;s17;s18;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4090646 0.0839692 0.0793294 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= 10731 NPrTT= 55737 LenC2= 7990 LenP2D= 25573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.96D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 205 205 205 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1007.64889790224 -1007.76398256257 -0.115084660324 -1007.85476891414 -0.090786351567 -1007.17072767085 0.684041243287 -1008.04530705976 -0.874579388908 -1008.08858630540 -0.043279245645 -1008.09266626755 -0.004079962144 -1008.09288776640 -0.000221498857 -1008.09294641026 -0.000058643856 -1008.09295764015 -0.000011229886 -1008.09294793564 0.000009704503 -1008.09294776753 0.000000168115 -1008.09294809824 -0.000000330716 -1008.09294812447 -0.000000026230 -1008.09294814666 -0.000000022186 -1008.09294814732 -0.000000000657 -1008.09294814733 -0.000000000015 -1008.09294814734 -0.000000000007 -1008.09294815 18 1.003529870220e+03 -5.110302981123e+03 1.722915070884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858190. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.11D+03 1.98D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.20D+02 2.72D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 9.36D-01 8.09D-02. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 7.35D-04 3.00D-03. 84 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.31D-07 4.32D-05. 17 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.82D-11 5.36D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.83D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 499 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.922 -6.389 166.798 -0.376 0.207 76.851 642.211 -47.572 400.313 -1.283 0.881 114.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1830.300S 2018-02-22T06:39:30.000+01:00 -18.82769 -18.81763 -18.79117 -18.78505 -18.77079 -18.76052 -14.07125 -10.05563 -10.04135 -10.03255 -9.99435 -9.98447 -9.96553 -9.94847 -9.94504 -9.93897 -9.93063 -9.92521 -9.91550 -9.90229 -1.03552 -1.01696 -0.98220 -0.97431 -0.94679 -0.93954 -0.89034 -0.79638 -0.75662 -0.72503 -0.71042 -0.69474 -0.65600 -0.61799 -0.58836 -0.58546 -0.56685 -0.54050 -0.52170 -0.50480 -0.49368 -0.49269 -0.45871 -0.44485 -0.44253 -0.43757 -0.42014 -0.42007 -0.41851 -0.40902 -0.40441 -0.39274 -0.38773 -0.37586 -0.36748 -0.36738 -0.35665 -0.35541 -0.35484 -0.34873 -0.33082 -0.32439 -0.31389 -0.31211 -0.29115 -0.28510 -0.26770 -0.26620 -0.25383 -0.24168 -0.22896 -0.22622 -0.21490 -0.13161 -0.09556 -0.04657 -0.03263 0.00113 0.02618 0.02781 0.03078 0.04663 0.07738 0.08189 0.09775 0.10216 0.10281 0.10936 0.12162 0.12997 0.14284 0.15041 0.15162 0.15618 0.16553 0.16603 0.17504 0.18076 0.18164 0.19144 0.19440 0.20551 0.21636 0.23279 0.23491 0.24067 0.24438 0.25627 0.26028 0.26147 0.26381 0.26838 0.28019 0.28544 0.28569 0.29366 0.29902 0.30694 0.31877 0.32404 0.32894 0.34056 0.34105 0.34336 0.35836 0.36269 0.37372 0.37750 0.38098 0.38550 0.39344 0.40065 0.40605 0.41009 0.41631 0.42254 0.42410 0.44848 0.45496 0.46341 0.47460 0.49344 0.49957 0.50034 0.51645 0.53044 0.55070 0.55803 0.56779 0.58592 0.59557 0.61268 0.62479 0.63860 0.67378 0.67955 0.69802 0.70592 0.72133 0.73545 0.74436 0.76418 0.76492 0.77069 0.78000 0.79154 0.80972 0.81196 0.81992 0.84417 0.85076 0.85788 0.89055 0.90066 0.91603 0.93643 0.94685 0.94912 0.95464 0.97844 0.98611 0.99837 1.00858 1.03506 1.05665 1.06337 1.06730 1.07139 1.08222 1.11877 1.13046 1.16060 1.18290 1.25130 1.28449 1.29701 1.31569 1.36666 1.38526 1.45075 1.56570 1.64005 1.69996 1.70467 1.73595 1.74845 22.23172 22.30572 22.43769 22.47072 22.48389 22.53935 22.54311 22.56315 22.61091 22.64695 22.69752 22.70447 22.76020 31.47915 41.44539 41.49652 41.52414 41.53270 41.53344 41.54282 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 O O O O O O N 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 -0.408576 -0.264819 -0.421343 -0.248920 -0.334560 -0.251752 -0.476306 0.557915 0.107700 -0.598862 0.195665 -0.363002 -0.313118 0.237861 0.168657 -0.306142 -0.232133 -0.247877 -0.669938 0.245285 0.254980 0.314505 0.271571 0.319314 0.247623 0.232359 0.232822 0.288852 0.390536 0.213813 0.232832 0.232972 0.392084 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 O O O O O O N C C C C C C C C C C C C C -0.018039 -0.264819 -0.029259 -0.248920 -0.334560 -0.251752 -0.156992 0.557915 0.107700 -0.343882 0.195665 -0.048497 -0.041547 0.237861 0.168657 -0.058518 0.233048 0.040975 0.009679 0.245285 0.00000 8.25575904e-01 -2.24776923e-01 9.49772393e-03 3.96922386e+02 -6.38919456e+00 1.66798453e+02 -3.76137411e-01 2.06760477e-01 7.68507691e+01 -20.6023 -6.1580 -0.0013 -0.0013 -0.0009 0.5338 9.5198 24.6763 35.3492 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 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 -14.1764 23.9956 35.3406 48.2503 63.6008 93.9908 105.1275 106.2971 120.3203 153.1767 190.1463 199.2627 204.4404 237.1467 243.2247 261.9457 295.8460 307.3279 308.3374 343.6694 369.6682 427.7982 452.2320 482.7131 515.5275 567.9473 571.8306 598.2027 610.7207 624.9027 660.0690 673.5561 687.8116 724.1344 729.8728 741.4294 753.1756 784.7067 795.2660 830.1693 852.4561 859.4359 876.9298 912.8931 922.6016 959.3572 988.8583 999.6998 1000.5859 1022.9141 1027.9394 1113.0754 1121.1119 1134.0222 1135.1131 1145.6493 1176.4453 1202.9932 1238.2020 1247.9458 1276.2689 1297.8644 1310.7164 1324.8623 1355.7213 1366.7058 1400.1488 1404.8744 1449.7610 1463.2423 1471.3784 1485.0691 1493.4816 1496.4595 1581.5317 1583.3226 1603.6880 1608.0452 1654.2732 1663.5087 2998.3374 3008.0199 3009.6198 3068.3997 3094.8184 3108.7460 3110.9718 3151.2015 3164.7004 3168.0820 3207.3516 3518.3000 3529.8462 3.0090 5.8557 5.5322 5.6276 4.9535 3.8190 5.0028 5.7929 8.4757 6.6837 4.2952 6.4779 1.6507 5.8741 5.2727 1.7274 9.6695 6.8085 4.6383 4.8528 5.0384 8.2361 2.7969 5.3687 5.2342 6.6113 1.2722 6.0205 3.1563 2.8742 7.2309 1.8050 2.7185 5.0851 8.3590 6.4717 3.3672 5.1626 1.1040 4.0532 1.1999 1.3758 1.6579 2.1514 5.5893 4.1446 3.7608 1.3004 1.0980 2.6665 4.1349 2.3067 1.8461 1.5853 1.9994 2.1293 1.5623 1.6464 1.6873 1.1348 1.9499 1.9269 1.7472 2.1269 1.4360 4.1748 1.2631 6.2962 2.7956 1.0401 1.0639 1.0653 3.0587 2.3955 4.4079 6.4165 4.8001 7.1539 5.2930 5.9217 1.0360 1.0688 1.0580 1.1067 1.0985 1.0921 1.1024 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