Gaussian 09 GINC-KIMIK2073 CBGUSER 000292570 EM64L-G09RevD.01 9-Apr-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 228.16199999999986 0 1 AuxInfo=1/0/N:17,16,14,18,11,12,8,9,13,5,10,6,7,15,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s6;;s8s10;s9s10;s7;s7;s4s13;s14;s10;s15s16;s5;s5;s3;s8;s9;s11;s12;s13;s14;s16;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23471.inp" -scrdir="/scratch/" chk=000292570.chk nprocshared=4 mem=3GB #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 000292570 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 16 17 17 17 18 4 4 5 7 21 15 6 19 20 8 9 13 14 11 22 12 23 11 12 17 24 25 15 26 16 27 18 18 28 30 31 32 29 1.2207 1.2215 1.4838 1.3872 1.0145 1.491 1.5076 1.1167 1.1167 1.4023 1.4023 1.4203 1.4198 1.3953 1.09 1.3954 1.0899 1.4048 1.4048 1.493 1.0887 1.0887 1.392 1.0917 1.3912 1.0864 1.3982 1.4 1.0918 1.0986 1.0986 1.1009 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 1 1 2 3 3 3 6 6 19 5 5 8 3 3 13 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 7 7 15 7 7 16 4 4 13 14 14 18 10 10 10 30 30 31 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 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 17 17 17 18 18 18 7 21 21 2 15 15 6 19 20 19 20 20 8 9 9 13 14 14 11 22 22 12 23 23 12 17 17 10 24 24 10 25 25 15 26 26 16 27 27 13 18 18 18 28 28 30 31 32 31 32 32 16 29 29 123.0119 116.9095 120.0783 124.4092 117.7719 117.8189 109.1711 109.8184 109.8139 110.8109 110.7723 106.4231 120.2016 120.2197 119.5781 118.2775 122.5162 119.2064 120.2369 120.0446 119.7184 120.2352 120.0559 119.7089 119.3317 120.3325 120.3322 120.3077 119.7329 119.9594 120.3095 119.7313 119.9592 118.6861 121.2186 120.0953 120.08 120.4282 119.4918 118.4735 118.8747 122.6519 121.232 119.5651 119.2029 112.4437 112.4447 110.6949 106.8338 107.05 107.0494 118.1436 120.5802 121.2762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 21 21 21 5 5 21 21 1 1 2 2 3 3 19 19 20 20 5 5 9 9 5 5 8 8 3 3 14 14 3 3 13 13 6 6 22 22 6 6 23 23 12 12 17 17 11 11 17 17 11 11 11 12 12 12 7 7 26 26 7 7 27 27 4 4 13 13 14 14 28 28 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 7 7 7 7 15 15 15 15 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 6 19 20 6 19 20 13 14 13 14 13 18 13 18 8 9 8 9 8 9 11 22 11 22 12 23 12 23 15 26 15 26 16 27 16 27 10 24 10 24 10 25 10 25 8 24 8 24 9 25 9 25 30 31 32 30 31 32 4 18 4 18 18 28 18 28 16 29 16 29 15 29 15 29 -179.8323 58.4914 -58.2064 0.3551 -121.3212 121.981 -179.9459 0.0778 -0.139 179.8846 -179.9263 0.0746 0.0733 -179.9259 89.2175 -90.4909 -149.7087 30.5829 -31.8263 148.4653 179.9418 -0.1429 -0.3479 179.5674 -179.9353 0.1479 0.3545 -179.5623 -179.9662 0.0327 0.0109 -179.9901 179.9644 -0.035 -0.0117 179.9888 0.181 -179.8208 -179.7346 0.2636 -0.1943 179.8132 179.7228 -0.2697 -0.0182 179.9836 -179.3281 0.6737 0.0249 -179.9826 179.3348 -0.6727 -150.6445 -30.0047 89.6753 30.0525 150.6923 -89.6276 179.9971 -0.0038 -0.0019 179.9972 0.0053 -179.9964 -179.9953 0.0031 179.9964 -0.0048 -0.0027 179.9961 0.0019 -179.9969 -179.9964 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7819 LenP2D= 25436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.60D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00583 0.00662 0.00859 0.01105 0.01468 0.01581 0.01660 0.01831 0.01861 0.01893 0.01986 0.02019 0.02038 0.02075 0.02085 0.02097 0.02098 0.02099 0.02114 0.02115 0.02136 0.02151 0.02154 0.05110 0.06502 0.07154 0.07285 0.09730 0.09768 0.13084 0.15364 0.15685 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16046 0.16109 0.17881 0.19816 0.22000 0.22002 0.22012 0.22612 0.22985 0.23640 0.24718 0.24811 0.24992 0.24993 0.25032 0.25150 0.27654 0.31846 0.31898 0.32042 0.33020 0.33637 0.33837 0.33907 0.34401 0.34618 0.34660 0.34729 0.34818 0.34896 0.34963 0.35132 0.35401 0.37152 0.40140 0.41292 0.41510 0.41577 0.43799 0.44978 0.45006 0.45248 0.45630 0.45787 0.46368 0.46771 0.47966 0.58624 0.94907 RFO step: Lambda=-1.06007828D-06. 1 2 0.00093478 0.00000042 0.00000115 0.00000113 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 A52 A53 A54 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 2.44093 2.44343 2.78484 2.62449 1.92723 2.80986 2.87409 2.09919 2.09914 2.67808 2.67783 2.69512 2.70432 2.66807 2.07292 2.66823 2.07292 2.68181 2.68165 2.87003 2.07243 2.07241 2.65524 2.06813 2.66502 2.06674 2.67196 2.66397 2.06981 2.08619 2.08618 2.09257 2.06234 2.16455 2.04261 2.07602 2.15745 2.06160 2.06414 1.92899 1.91718 1.91598 1.91717 1.91734 1.86619 2.10757 2.10786 2.06748 2.09164 2.12658 2.06497 2.10702 2.08575 2.09042 2.10713 2.08572 2.09033 2.05974 2.11151 2.11172 2.11254 2.08738 2.08326 2.11245 2.08741 2.08332 2.08017 2.12307 2.07995 2.10570 2.09538 2.08211 2.05964 2.07163 2.15191 2.12136 2.07695 2.08487 1.94695 1.94687 1.93597 1.88672 1.87191 1.87194 2.04226 2.09724 2.14368 -3.13694 1.02802 -1.01929 0.00863 -2.10960 2.12628 -3.14103 0.00069 -0.00349 3.13824 3.14148 -0.00019 -0.00005 3.14146 1.54331 -1.57246 -2.62164 0.54578 -0.57354 2.59388 -3.11689 0.02449 -0.00054 3.14084 3.11705 -0.02410 0.00070 -3.14045 -3.14117 0.00031 0.00029 -3.14141 3.14105 -0.00095 -0.00041 3.14077 -0.00268 -3.14136 3.13912 0.00044 0.00237 3.14142 -3.13967 -0.00062 0.00559 -3.13890 -3.11418 0.02451 -0.00544 3.13869 3.11433 -0.02473 -2.63751 -0.52557 1.56004 0.52656 2.63849 -1.55908 3.14150 -0.00001 0.00001 -3.14149 0.00024 -3.14156 -3.14094 0.00044 3.14151 0.00012 -0.00017 -3.14156 0.00005 3.14143 -3.14133 0.00006 -0.00030 -0.00030 0.00006 0.00005 0.00002 -0.00030 -0.00003 -0.00002 -0.00002 0.00007 0.00006 -0.00008 0.00003 0.00012 0.00003 0.00012 0.00003 0.00007 0.00007 -0.00001 0.00003 0.00003 0.00015 0.00008 0.00014 0.00003 0.00014 -0.00009 0.00001 0.00007 0.00007 0.00005 0.00008 -0.00003 -0.00002 0.00004 0.00026 -0.00009 -0.00017 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00008 0.00000 -0.00003 0.00000 0.00004 0.00004 0.00012 -0.00016 -0.00001 0.00006 -0.00005 0.00002 0.00002 0.00006 -0.00003 -0.00003 -0.00003 0.00010 -0.00002 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00009 -0.00009 0.00009 0.00001 -0.00001 -0.00007 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00008 -0.00002 -0.00002 0.00000 0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00021 0.00010 0.00013 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00005 -0.00003 -0.00004 0.00000 0.00003 0.00013 0.00007 -0.00019 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00006 -0.00007 -0.00003 -0.00002 0.00012 -0.00005 -0.00008 0.00002 -0.00002 0.00005 0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00011 0.00011 -0.00007 -0.00007 0.00002 -0.00011 0.00006 -0.00007 -0.00002 -0.00014 0.00005 -0.00013 0.00018 0.00000 -0.00005 0.00013 -0.00018 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00015 -0.00002 0.00003 0.00016 0.00015 0.00002 -0.00003 -0.00016 0.00011 -0.00002 0.00010 -0.00003 -0.00011 0.00002 -0.00010 0.00003 0.00003 -0.00002 0.00001 0.00003 -0.00003 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 -0.00046 -0.00046 0.00017 0.00005 0.00004 -0.00119 -0.00020 -0.00004 -0.00004 0.00007 0.00005 -0.00027 0.00002 0.00013 0.00004 0.00014 0.00004 0.00008 0.00007 -0.00018 0.00005 0.00005 0.00023 0.00024 0.00020 0.00005 0.00025 -0.00028 0.00000 0.00017 0.00017 0.00012 0.00022 -0.00018 -0.00010 0.00027 0.00095 -0.00032 -0.00064 0.00008 -0.00010 -0.00017 0.00006 0.00007 0.00005 -0.00010 -0.00006 0.00016 -0.00024 0.00011 0.00013 -0.00009 0.00007 0.00001 -0.00009 0.00008 0.00001 0.00012 -0.00006 -0.00006 -0.00006 0.00004 0.00002 -0.00005 0.00003 0.00002 0.00030 -0.00038 0.00008 -0.00018 -0.00003 0.00020 0.00016 0.00048 -0.00064 -0.00008 0.00038 -0.00030 0.00008 0.00008 0.00032 -0.00024 -0.00014 -0.00013 0.00046 -0.00002 -0.00045 0.00042 0.00036 0.00045 0.00057 0.00051 0.00060 -0.00009 -0.00002 -0.00025 -0.00018 0.00009 0.00011 0.00005 0.00007 -0.00106 -0.00089 -0.00109 -0.00092 -0.00095 -0.00078 -0.00034 -0.00023 -0.00051 -0.00040 0.00035 0.00026 0.00052 0.00043 0.00007 0.00007 0.00001 0.00000 -0.00008 -0.00009 -0.00001 -0.00002 0.00020 0.00048 0.00008 0.00037 -0.00022 -0.00047 -0.00013 -0.00037 0.00012 -0.00017 0.00031 0.00002 -0.00011 0.00014 -0.00030 -0.00005 0.00004 -0.00016 -0.00006 0.00024 0.00004 0.00014 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00055 -0.00055 0.00026 0.00007 0.00002 -0.00125 -0.00021 -0.00003 -0.00003 0.00005 0.00003 -0.00027 -0.00001 0.00013 0.00003 0.00015 0.00003 0.00007 0.00006 -0.00021 0.00003 0.00003 0.00031 0.00022 0.00017 0.00005 0.00030 -0.00029 0.00000 0.00016 0.00016 0.00012 0.00022 -0.00019 -0.00011 0.00029 0.00074 -0.00023 -0.00052 0.00012 -0.00009 -0.00016 0.00006 0.00007 -0.00001 -0.00012 -0.00008 0.00019 -0.00026 0.00010 0.00016 -0.00010 0.00008 0.00002 -0.00010 0.00009 0.00001 0.00014 -0.00007 -0.00008 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00003 0.00038 -0.00043 0.00005 -0.00021 -0.00002 0.00023 0.00028 0.00055 -0.00083 -0.00008 0.00039 -0.00031 0.00010 0.00011 0.00039 -0.00032 -0.00016 -0.00016 0.00059 -0.00007 -0.00052 0.00044 0.00034 0.00050 0.00060 0.00050 0.00066 -0.00009 -0.00003 -0.00025 -0.00020 0.00020 0.00022 -0.00002 0.00000 -0.00104 -0.00100 -0.00103 -0.00099 -0.00096 -0.00092 -0.00029 -0.00035 -0.00033 -0.00040 0.00030 0.00039 0.00035 0.00043 0.00007 0.00006 0.00001 0.00001 -0.00007 -0.00008 -0.00001 -0.00002 0.00005 0.00047 0.00011 0.00053 -0.00007 -0.00045 -0.00016 -0.00054 0.00023 -0.00019 0.00041 0.00000 -0.00022 0.00016 -0.00040 -0.00003 0.00007 -0.00018 -0.00005 0.00026 0.00001 0.00014 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 2.44038 2.44288 2.78509 2.62455 1.92725 2.80860 2.87388 2.09916 2.09912 2.67813 2.67787 2.69485 2.70430 2.66820 2.07296 2.66838 2.07295 2.68188 2.68171 2.86983 2.07246 2.07244 2.65554 2.06835 2.66520 2.06679 2.67226 2.66368 2.06981 2.08635 2.08634 2.09269 2.06256 2.16436 2.04250 2.07631 2.15819 2.06137 2.06362 1.92911 1.91710 1.91581 1.91723 1.91741 1.86618 2.10745 2.10778 2.06767 2.09138 2.12668 2.06513 2.10692 2.08583 2.09044 2.10703 2.08581 2.09034 2.05989 2.11144 2.11164 2.11247 2.08742 2.08329 2.11238 2.08745 2.08335 2.08055 2.12264 2.08000 2.10549 2.09536 2.08234 2.05992 2.07218 2.15108 2.12128 2.07734 2.08456 1.94706 1.94697 1.93636 1.88641 1.87175 1.87179 2.04285 2.09718 2.14316 -3.13650 1.02835 -1.01879 0.00923 -2.10910 2.12694 -3.14112 0.00066 -0.00374 3.13804 -3.14150 0.00003 -0.00007 3.14145 1.54226 -1.57346 -2.62267 0.54479 -0.57450 2.59296 -3.11718 0.02413 -0.00088 3.14044 3.11735 -0.02372 0.00104 -3.14002 -3.14110 0.00037 0.00030 -3.14140 3.14098 -0.00104 -0.00043 3.14075 -0.00263 -3.14089 3.13924 0.00097 0.00229 3.14097 -3.13983 -0.00115 0.00582 -3.13909 -3.11377 0.02450 -0.00565 3.13885 3.11393 -0.02475 -2.63743 -0.52576 1.55999 0.52682 2.63849 -1.55894 3.14152 -0.00001 0.00004 -3.14149 0.00025 -3.14157 -3.14092 0.00044 3.14149 0.00010 -0.00017 -3.14156 0.00005 3.14143 -3.14132 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000063 0.003859 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.669164e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 16 17 17 17 18 4 4 5 7 21 15 6 19 20 8 9 13 14 11 22 12 23 11 12 17 24 25 15 26 16 27 18 18 28 30 31 32 29 1.2917 1.293 1.4737 1.3888 1.0198 1.4869 1.5209 1.1108 1.1108 1.4172 1.417 1.4262 1.4311 1.4119 1.0969 1.412 1.0969 1.4192 1.4191 1.5188 1.0967 1.0967 1.4051 1.0944 1.4103 1.0937 1.4139 1.4097 1.0953 1.104 1.104 1.1073 1.0913 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 A52 A53 A54 5 5 7 1 1 2 3 3 3 6 6 19 5 5 8 3 3 13 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 7 7 15 7 7 16 4 4 13 14 14 18 10 10 10 30 30 31 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 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 17 17 17 18 18 18 7 21 21 2 15 15 6 19 20 19 20 20 8 9 9 13 14 14 11 22 22 12 23 23 12 17 17 10 24 24 10 25 25 15 26 26 16 27 27 13 18 18 18 28 28 30 31 32 31 32 32 16 29 29 124.0194 117.033 118.9472 123.6128 118.121 118.2663 110.5231 109.8465 109.7774 109.8455 109.8553 106.9246 120.7548 120.7714 118.4577 119.842 121.8439 118.3141 120.7233 119.5044 119.7723 120.7296 119.5032 119.7672 118.0147 120.9808 120.9925 121.0395 119.5983 119.362 121.0344 119.5998 119.3656 119.1851 121.6427 119.1722 120.6475 120.0564 119.2961 118.0088 118.6959 123.2953 121.5451 119.0007 119.4542 111.5522 111.5472 110.923 108.1013 107.2526 107.2545 117.0129 120.163 122.8241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 7 21 21 21 5 5 21 21 1 1 2 2 3 3 19 19 20 20 5 5 9 9 5 5 8 8 3 3 14 14 3 3 13 13 6 6 22 22 6 6 23 23 12 12 17 17 11 11 17 17 11 11 11 12 12 12 7 7 26 26 7 7 27 27 4 4 13 13 14 14 28 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 7 7 7 7 15 15 15 15 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 6 19 20 6 19 20 13 14 13 14 13 18 13 18 8 9 8 9 8 9 11 22 11 22 12 23 12 23 15 26 15 26 16 27 16 27 10 24 10 24 10 25 10 25 8 24 8 24 9 25 9 25 30 31 32 30 31 32 4 18 4 18 18 28 18 28 16 29 16 29 15 29 15 -179.7333 58.9011 -58.4009 0.4945 -120.8711 121.8269 -179.968 0.0396 -0.1999 179.8077 -180.0062 -0.0111 -0.0028 179.9922 88.4249 -90.0954 -150.2089 31.2708 -32.8613 148.6183 -178.5849 1.403 -0.031 179.9569 178.5936 -1.3811 0.0399 -179.9348 -179.9758 0.0177 0.0169 -179.9896 179.9688 -0.0546 -0.0237 179.9528 -0.1537 -179.9869 179.8584 0.0252 0.1355 179.9901 -179.8898 -0.0353 0.3206 -179.8458 -178.4294 1.4042 -0.3116 179.8336 178.4382 -1.4167 -151.1179 -30.1132 89.384 30.1695 151.1742 -89.3286 179.9945 -0.0003 0.0008 -179.994 0.014 -179.9983 -179.9627 0.0249 179.9955 0.0071 -0.0097 -179.9981 0.0028 179.9909 -179.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:17,16,14,18,11,12,8,9,13,5,10,6,7,15,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s6;;s8s10;s9s10;s7;s7;s4s13;s14;s10;s15s16;s5;s5;s3;s8;s9;s11;s12;s13;s14;s16;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.160422 0.000000 5.957144 4.990091 0.000000 1.220733 1.221475 4.887653 0.000000 7.264574 6.452769 1.483800 6.262388 0.000000 8.390258 7.276471 2.438011 7.298048 1.507645 0.000000 4.743624 4.147626 1.387179 3.780245 2.523628 3.764601 0.000000 9.026502 7.815613 3.267823 7.917708 2.523229 1.402348 4.559392 0.000000 9.044742 7.834925 3.279546 7.935935 2.523409 1.402291 4.571668 2.423709 0.000000 10.740972 9.281609 5.005185 9.568893 4.318095 2.810450 6.391404 2.428749 2.428783 0.000000 10.189268 8.808253 4.490751 9.039969 3.806793 2.425748 5.834017 1.395329 2.797231 1.404814 0.000000 10.205532 8.825510 4.499351 9.056042 3.806925 2.425711 5.843682 2.797186 1.395366 1.404789 2.424954 0.000000 3.567141 2.728481 2.409997 2.477873 3.801697 4.829502 1.420259 5.513409 5.529622 7.210301 6.681081 6.694558 0.000000 4.958449 4.963095 2.461168 4.272317 2.959127 4.433723 1.419771 5.267128 5.275309 7.218961 6.622318 6.628870 2.449644 0.000000 2.325864 2.327043 3.674970 1.491049 4.942207 6.112665 2.419234 6.805912 6.821937 8.579715 8.020315 8.034007 1.391983 2.781272 0.000000 4.136916 4.726304 3.718773 3.764755 4.350039 5.818174 2.435436 6.617969 6.627597 8.591400 7.977329 7.985367 2.810330 1.391247 2.400398 0.000000 12.077249 10.507394 6.455598 10.885879 5.811018 4.303381 7.842537 3.796380 3.796410 1.492995 2.514152 2.514127 8.587559 8.706562 9.970396 10.074882 0.000000 2.738859 3.577563 4.215671 2.488336 5.197015 6.559474 2.828952 7.310351 7.323626 9.220348 8.619341 8.630674 2.448039 2.432196 1.398237 1.400042 10.669072 0.000000 7.455423 6.830970 2.138283 6.530798 1.116707 2.171713 2.834467 3.399209 2.682009 4.829252 4.559284 4.052573 4.161344 2.925833 5.157063 4.253765 6.293754 5.229639 0.000000 7.453411 6.831485 2.138256 6.529769 1.116747 2.171255 2.832589 2.686327 3.394818 4.828474 4.055087 4.555695 4.160676 2.921051 5.155258 4.248988 6.292876 5.226171 1.788666 0.000000 6.121192 4.812283 1.014455 4.961686 2.143194 2.492748 2.089006 3.153598 3.167589 4.622184 4.179890 4.190541 2.595375 3.372685 3.978853 4.522889 5.992535 4.788612 2.880900 2.884113 0.000000 8.768234 7.665393 3.346083 7.706908 2.730247 2.164525 4.453309 1.089963 3.413162 3.414226 2.154728 3.887140 5.386963 5.068999 6.592749 6.347079 4.667485 7.035582 3.731121 2.489788 3.348479 0.000000 8.801787 7.700522 3.366617 7.740355 2.730758 2.164578 4.475854 3.413228 1.089944 3.414165 3.887165 2.154645 5.416626 5.084352 6.622341 6.365164 4.667382 7.060321 2.480966 3.724722 3.372022 4.316486 0.000000 10.796434 9.385047 5.294931 9.653906 4.675836 3.410232 6.583699 2.153840 3.885926 2.164790 1.088701 3.413476 7.369098 7.367635 8.685215 8.688500 2.724496 9.301104 5.503499 4.749896 4.957611 2.475619 4.975862 0.000000 10.823744 9.413863 5.307908 9.680684 4.676022 3.410180 6.598935 3.885879 2.153855 2.164764 3.413477 1.088699 7.390836 7.378109 8.707710 8.701628 2.724461 9.319789 4.745674 5.498539 4.973592 4.975834 2.475462 4.316188 0.000000 3.886785 2.408544 2.658880 2.675421 4.142360 4.871303 2.194543 5.450795 5.469091 6.935625 6.467061 6.482598 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63.8699 5.1606 2.8448 5.3236 -1775.0557 -1477.7435 -237.1444 3.2660 -1.1473 -32.4021 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 0 228.16199999999986 AuxInfo=1/0/N:17,16,14,18,11,12,8,9,13,5,10,6,7,15,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s6;;s8s10;s9s10;s7;s7;s4s13;s14;s10;s15s16;s5;s5;s3;s8;s9;s11;s12;s13;s14;s16;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278034 0.000000 6.054708 5.035415 0.000000 1.291686 1.293006 4.915289 0.000000 7.352158 6.491070 1.473671 6.281318 0.000000 8.511604 7.337722 2.460976 7.349766 1.520905 0.000000 4.825760 4.187027 1.388819 3.791597 2.527970 3.792513 0.000000 9.162166 7.883110 3.305393 7.982788 2.554592 1.417180 4.601627 0.000000 9.185924 7.909673 3.320302 8.007082 2.554690 1.417049 4.617752 2.435220 0.000000 10.914040 9.372294 5.079826 9.669695 4.388373 2.867668 6.468215 2.464489 2.464430 0.000000 10.338999 8.879904 4.542370 9.118007 3.854549 2.458921 5.888598 1.411882 2.813922 1.419151 0.000000 10.360218 8.903670 4.553379 9.139448 3.854720 2.458958 5.901349 2.814031 1.411968 1.419069 2.433017 0.000000 3.640916 2.760955 2.436004 2.479402 3.819457 4.878699 1.426197 5.575528 5.597041 7.307551 6.755614 6.773539 0.000000 5.022534 5.014909 2.464546 4.277197 2.968344 4.460920 1.431064 5.312009 5.322496 7.301170 6.682211 6.690663 2.453177 0.000000 2.385345 2.388248 3.710167 1.486912 4.969598 6.170695 2.441861 6.878400 6.899627 8.688821 8.106357 8.124530 1.405091 2.790322 0.000000 4.184178 4.795627 3.746568 3.770607 4.378441 5.865914 2.468676 6.683202 6.695679 8.694667 8.057880 8.068345 2.826725 1.410269 2.407729 0.000000 12.281837 10.625242 6.558829 11.018377 5.906994 4.386175 7.947053 3.858325 3.858404 1.518755 2.557251 2.557329 8.714745 8.815318 10.109672 10.205196 0.000000 2.776488 3.657638 4.266201 2.495821 5.242217 6.630399 2.877435 7.397472 7.414937 9.345511 8.721228 8.736180 2.480875 2.460965 1.413941 1.409713 10.823034 0.000000 7.542181 6.874065 2.125376 6.550585 1.110845 2.166619 2.842485 3.415014 2.698072 4.884990 4.592235 4.087854 4.178650 2.941199 5.185253 4.287336 6.374979 5.277221 0.000000 7.537801 6.872279 2.124483 6.547097 1.110819 2.166726 2.838221 2.704941 3.409843 4.885300 4.092487 4.588633 4.175814 2.933254 5.180780 4.279224 6.375142 5.270585 1.785030 0.000000 6.217041 4.839418 1.019846 4.985493 2.139616 2.523725 2.083260 3.195246 3.212980 4.699392 4.234270 4.247845 2.614933 3.376437 4.010598 4.550000 6.100212 4.837152 2.871786 2.875699 0.000000 8.900486 7.734776 3.381690 7.770426 2.757887 2.177821 4.494893 1.096944 3.431199 3.453659 2.175954 3.910956 5.447340 5.111918 6.663027 6.409527 4.732031 7.119616 3.746315 2.507643 3.388097 0.000000 8.943839 7.782709 3.407503 7.814646 2.758077 2.177689 4.524162 3.431210 1.096942 3.453569 3.910845 2.175975 5.486339 5.131303 6.701871 6.432664 4.732128 7.151829 2.494774 3.737832 3.417651 4.340422 0.000000 10.946663 9.454950 5.349061 9.733062 4.727247 3.447657 6.640229 2.173860 3.910577 2.177830 1.096682 3.429313 7.444676 7.430398 8.772467 8.771427 2.760604 9.404493 5.542106 4.793001 5.013849 2.498242 5.007510 0.000000 10.982212 9.494540 5.365608 9.768688 4.727431 3.447658 6.660260 3.910678 2.173947 2.177790 3.429344 1.096674 7.473514 7.443851 8.802244 8.788459 2.760831 9.429078 4.786036 5.536618 5.034142 5.007613 2.498265 4.339301 0.000000 3.944924 2.394691 2.705241 2.660888 4.178534 4.944252 2.206686 5.534202 5.558690 7.053406 6.562216 6.583056 1.094407 3.461293 2.161274 3.920398 8.371249 3.455200 4.664804 4.664111 2.447429 5.478760 5.522529 7.212634 7.246252 0.000000 6.089627 6.088015 2.721590 5.370765 2.633988 4.145826 2.193592 5.017568 5.021316 7.009700 6.394953 6.397982 3.449655 1.093673 3.883860 2.166660 8.526063 3.441375 2.415531 2.406223 3.734542 4.836902 4.843887 7.156019 7.160776 4.379479 0.000000 4.853657 5.772691 4.625800 4.659883 5.012766 6.532037 3.453317 7.352592 7.361884 9.396042 8.746903 8.754813 3.921948 2.164788 3.407332 1.095298 10.914538 2.169212 4.787026 4.777986 5.504297 7.046191 7.063479 9.453444 9.466401 5.015695 2.476454 0.000000 2.440655 3.984718 5.356978 2.700457 6.315903 7.717737 3.968355 8.474297 8.492105 10.436551 9.802806 9.818336 3.458143 3.463046 2.177373 2.201414 11.912603 1.091343 6.308885 6.301995 5.906526 8.162633 8.195459 10.468703 10.494491 4.334868 4.358171 2.540141 0.000000 12.498924 10.764556 6.939732 11.226528 6.400911 4.907127 8.311862 4.615002 4.116733 2.181096 3.430796 2.724600 8.992009 9.245091 10.389098 10.614939 1.103962 11.165687 6.778966 7.012180 6.406215 5.564122 4.817085 3.755259 2.519851 8.577967 9.015156 11.360566 12.247896 0.000000 12.486149 10.750384 6.934387 11.213873 6.400624 4.906914 8.305174 4.116268 4.615007 2.181031 2.724110 3.430943 8.982179 9.240442 10.378728 10.608957 1.103959 11.157059 7.011910 6.782525 6.399691 4.816556 5.564183 2.519023 3.755691 8.566416 9.013322 11.355882 12.238719 1.787392 0.000000 13.089508 11.528273 7.213842 11.845145 6.375772 4.878597 8.597063 4.348845 4.348708 2.175774 3.085061 3.084759 9.478895 9.337093 10.855017 10.743849 1.107341 11.468948 6.752419 6.748876 6.873938 5.179112 5.178962 3.193317 3.192960 9.224327 8.930702 11.373944 12.560065 1.780468 1.780487 0.000000 1.1103709 0.1385197 0.1290215 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7771 LenP2D= 25253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.98D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.305331136078 -800.446743246023 -0.141412109945 -800.643250980352 -0.196507734329 -800.682100091084 -0.038849110731 -800.706436761513 -0.024336670429 -800.709531865006 -0.003095103494 -800.715672979872 -0.006141114866 -800.716203311337 -0.000530331465 -800.716232147227 -0.000028835890 -800.716235250546 -0.000003103319 -800.716211740770 0.000023509776 -800.716211890496 -0.000000149726 -800.716212019292 -0.000000128795 -800.716212217331 -0.000000198040 -800.716212230412 -0.000000013081 -800.716212236122 -0.000000005710 -800.716212236258 -0.000000000135 -800.716212236294 -0.000000000036 -800.716212236316 -0.000000000022 -800.716212236 19 7.977534202909e+02 -4.191093092167e+03 1.429956764321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69071765e+00 1.12241940e+00 -1.47307331e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 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 0.091509230 0.024202262 -0.000077021 -0.037787171 -0.087217989 0.000860790 -0.004322270 0.014904186 -0.000133694 -0.046539227 0.054249659 -0.000673555 0.010729859 -0.000047069 -0.000013708 0.008624071 0.009199419 -0.000211577 -0.007500984 -0.009662859 0.000134099 0.003316205 0.001995851 0.006405486 0.003220976 0.001957549 -0.006413120 -0.004509990 -0.004229626 0.000021712 -0.002057582 -0.001854946 0.004041126 -0.002146552 -0.001891054 -0.003998214 -0.003314067 -0.002179066 0.000008693 -0.010102463 0.000937366 -0.000018168 -0.001302130 -0.000019291 -0.000007187 0.008529040 0.006310075 -0.000062635 -0.011784537 -0.005723831 0.000108794 0.013865664 0.006439600 -0.000047897 -0.000657061 -0.002792912 0.002345621 -0.000567749 -0.002884869 -0.002280154 -0.000432158 -0.004213177 0.000028139 0.002698953 0.001845067 0.003341589 0.002677015 0.001810510 -0.003391572 -0.002898180 -0.001703564 0.003949922 -0.002945874 -0.001749473 -0.003894647 -0.000015442 -0.001931746 0.000020348 -0.003662063 0.003258840 -0.000052694 0.000452343 0.002269841 -0.000027032 0.001013321 -0.001351862 0.000013375 -0.000020542 -0.001163292 -0.003892923 0.000035013 -0.001120414 0.003905046 -0.004105652 0.002356817 0.000011058 0.091509230 0.016085683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.728966577703 -800.731562790857 -0.002596213153 -800.731586654790 -0.000023863934 -800.731538992405 0.000047662386 -800.731593174498 -0.000054182094 -800.731596528524 -0.000003354026 -800.731591936744 0.000004591780 -800.731592327436 -0.000000390692 -800.731592204268 0.000000123169 -800.731592345461 -0.000000141193 -800.731592367369 -0.000000021909 -800.731592368928 -0.000000001559 -800.731592369093 -0.000000000165 -800.731592369102 -0.000000000009 -800.731592369 14 7.968195219810e+02 -4.162850148897e+03 1.416462513029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13276 0.85883 0.99103 0.92980 0.89866 1.34922 1.03847 0.19850 0.44083 0.37196 1.13276 0.85884 0.99026 0.93006 1.30442 0.94136 1.04180 0.41880 0.22324 0.37482 1.15908 0.83122 0.81225 0.73610 0.93990 0.96251 1.21987 0.10914 0.17750 0.49526 1.15968 0.83045 0.89567 0.65158 0.96878 0.97849 0.95629 0.10376 0.12412 0.31365 1.17428 0.81419 0.72758 0.71076 0.83015 0.85819 0.96258 0.07292 0.11971 0.22386 1.17437 0.81396 0.74919 0.42481 0.87409 0.79852 0.91773 -0.08711 0.15166 -0.20139 1.17441 0.81411 0.76922 0.29588 0.84669 0.94081 0.78263 -0.08654 -0.24232 0.19022 1.17441 0.81403 0.75328 0.54619 0.88995 0.78874 0.92836 0.11799 0.21637 0.15253 1.17441 0.81403 0.75334 0.54616 0.88972 0.78853 0.92869 0.11607 0.21656 0.15643 1.17445 0.81405 0.75957 0.39532 0.87230 0.77557 0.91618 -0.05328 0.13353 -0.22221 1.17440 0.81405 0.75189 0.54727 0.88766 0.79385 0.92855 0.12376 0.22241 0.13772 1.17440 0.81405 0.75188 0.54732 0.88796 0.79396 0.92817 0.12668 0.22283 0.13428 1.17428 0.81408 0.74318 0.58805 0.90156 0.94495 0.79769 0.19060 0.17167 0.24151 1.17433 0.81414 0.74922 0.54511 0.93004 0.90781 0.79082 0.05910 0.13646 0.27101 1.17442 0.81397 0.77126 0.34926 0.87668 0.84990 0.83991 -0.18851 -0.13653 0.22717 1.17441 0.81410 0.75443 0.54210 0.91489 0.94277 0.74722 -0.05458 0.10049 0.24261 1.17419 0.81433 0.72358 0.73047 0.88182 0.91411 0.93633 0.16133 0.21563 0.25146 1.17433 0.81414 0.75021 0.55294 0.96067 0.89086 0.77776 0.16898 0.08116 0.23329 0.51290 0.26391 0.51281 0.26411 0.49342 0.18418 0.51549 0.24602 0.51552 0.24649 0.51575 0.25075 0.51575 0.25076 0.50603 0.21632 0.51739 0.22962 0.51506 0.25427 0.50733 0.20905 0.50975 0.26306 0.50976 0.26306 0.50636 0.25470 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 O O N N 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 -0.210050 -0.216354 -0.442827 0.017517 -0.494214 0.384172 0.514886 -0.381851 -0.383950 0.434508 -0.381552 -0.381515 -0.567577 -0.378039 0.422471 -0.178437 -0.803240 -0.404343 0.223190 0.223078 0.322403 0.238494 0.237993 0.233500 0.233492 0.277654 0.252989 0.230671 0.283623 0.227188 0.227181 0.238941 0.00000 -2.84952995e+00 1.23732946e+00 -1.87881769e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2428 3.1450 -0.0478 7.8963 -121.1328 -107.0363 -101.9466 21.1205 -0.2612 -0.0072 -11.0942 3.0023 8.0919 21.1205 -0.2612 -0.0072 -235.3294 35.0449 -0.5045 -5.8764 51.4859 -1.2624 -11.1232 -7.1232 -0.8778 0.3958 -9660.7059 -1037.8906 -347.9843 574.8913 -6.7196 66.4966 6.0478 1.8724 6.0217 -1832.7217 -1520.5219 -241.1387 3.7497 -1.8498 -32.3382 0 -800.7315924 8.389E-9 1.074E-4 -8.2482835,2.2321221,6.0161614,15.7025431,-0.1941647,-0.0053568 C01 [X(C14H14N2O2)] -2.8495299 1.2373295 -0.0187882 @ -0.000327549 0.000077954 0.000001493 -0.000054474 0.000348203 -0.000002632 0.000062270 -0.000069938 0.000019138 0.000191944 -0.000192673 -0.000006655 -0.000113106 0.000044254 0.000001252 0.000035910 0.000059637 -0.000009454 0.000067360 -0.000049455 -0.000001760 0.000083686 0.000031403 0.000047405 0.000081344 0.000050360 -0.000042435 -0.000050763 -0.000063172 -0.000003234 -0.000052065 -0.000043830 0.000041483 -0.000060507 -0.000043319 -0.000036832 -0.000133725 0.000223866 0.000000176 -0.000109375 -0.000005378 0.000000123 0.000447200 -0.000483427 0.000010714 0.000186888 0.000009468 0.000002199 0.000124416 0.000118265 -0.000001309 -0.000260806 0.000174470 -0.000003199 0.000010434 -0.000024932 0.000010791 0.000014137 -0.000015751 -0.000016110 -0.000036367 -0.000014219 -0.000010143 0.000017023 -0.000006351 0.000023453 0.000016750 -0.000006435 -0.000023118 -0.000021092 -0.000000847 0.000021375 -0.000020950 -0.000000145 -0.000022074 -0.000058940 -0.000067480 -0.000000305 -0.000037467 0.000010701 -0.000000449 0.000050851 -0.000008638 0.000001166 0.000070204 0.000047906 0.000000749 -0.000027909 -0.000051373 -0.000044854 -0.000027515 -0.000051208 0.000043588 -0.000067807 0.000002081 -0.000000543 228.16199999999986 AuxInfo=1/0/N:17,16,14,18,11,12,8,9,13,5,10,6,7,15,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s6;;s8s10;s9s10;s7;s7;s4s13;s14;s10;s15s16;s5;s5;s3;s8;s9;s11;s12;s13;s14;s16;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000292570 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:17,16,14,18,11,12,8,9,13,5,10,6,7,15,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s6;;s8s10;s9s10;s7;s7;s4s13;s14;s10;s15s16;s5;s5;s3;s8;s9;s11;s12;s13;s14;s16;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23988.inp" -scrdir="/scratch/" chk=000292570-Freq.chk nprocshared=4 mem=3GB #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 000292570 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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| 0.000480 0.000107 0.033784 0.012942 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.126806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.8365304791 208 488 208 64 64 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 32 32 32 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 0 228.16199999999986 AuxInfo=1/0/N:17,16,14,18,11,12,8,9,13,5,10,6,7,15,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s6;;s8s10;s9s10;s7;s7;s4s13;s14;s10;s15s16;s5;s5;s3;s8;s9;s11;s12;s13;s14;s16;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278035 0.000000 6.054708 5.035415 0.000000 1.291687 1.293006 4.915288 0.000000 7.352158 6.491070 1.473671 6.281318 0.000000 8.511604 7.337722 2.460976 7.349766 1.520905 0.000000 4.825760 4.187027 1.388819 3.791596 2.527970 3.792514 0.000000 9.162167 7.883110 3.305392 7.982788 2.554592 1.417180 4.601627 0.000000 9.185924 7.909673 3.320303 8.007082 2.554690 1.417048 4.617753 2.435219 0.000000 10.914040 9.372295 5.079826 9.669695 4.388373 2.867668 6.468215 2.464489 2.464430 0.000000 10.338999 8.879904 4.542370 9.118007 3.854548 2.458921 5.888598 1.411882 2.813921 1.419151 0.000000 10.360218 8.903670 4.553379 9.139448 3.854720 2.458957 5.901349 2.814030 1.411967 1.419069 2.433017 0.000000 3.640916 2.760955 2.436004 2.479402 3.819457 4.878699 1.426196 5.575528 5.597041 7.307551 6.755613 6.773539 0.000000 5.022534 5.014909 2.464546 4.277197 2.968344 4.460921 1.431064 5.312009 5.322496 7.301171 6.682211 6.690663 2.453176 0.000000 2.385346 2.388249 3.710167 1.486912 4.969598 6.170695 2.441860 6.878399 6.899627 8.688821 8.106357 8.124530 1.405091 2.790321 0.000000 4.184178 4.795627 3.746567 3.770608 4.378440 5.865913 2.468676 6.683201 6.695679 8.694667 8.057879 8.068344 2.826724 1.410268 2.407728 0.000000 12.281837 10.625241 6.558829 11.018376 5.906994 4.386174 7.947053 3.858325 3.858403 1.518755 2.557252 2.557328 8.714745 8.815318 10.109671 10.205195 0.000000 2.776488 3.657638 4.266202 2.495821 5.242217 6.630400 2.877435 7.397472 7.414938 9.345512 8.721228 8.736180 2.480875 2.460965 1.413941 1.409714 10.823034 0.000000 7.542181 6.874065 2.125376 6.550585 1.110845 2.166620 2.842485 3.415013 2.698073 4.884990 4.592234 4.087854 4.178650 2.941200 5.185252 4.287336 6.374979 5.277221 0.000000 7.537801 6.872279 2.124483 6.547097 1.110818 2.166726 2.838221 2.704940 3.409842 4.885299 4.092486 4.588632 4.175813 2.933255 5.180780 4.279224 6.375141 5.270586 1.785030 0.000000 6.217042 4.839418 1.019846 4.985492 2.139616 2.523725 2.083260 3.195246 3.212981 4.699392 4.234270 4.247845 2.614933 3.376438 4.010598 4.550000 6.100212 4.837152 2.871787 2.875699 0.000000 8.900486 7.734776 3.381690 7.770426 2.757886 2.177821 4.494893 1.096943 3.431198 3.453659 2.175954 3.910955 5.447340 5.111918 6.663027 6.409526 4.732031 7.119616 3.746315 2.507643 3.388097 0.000000 8.943839 7.782710 3.407503 7.814646 2.758078 2.177688 4.524163 3.431210 1.096942 3.453569 3.910845 2.175975 5.486339 5.131304 6.701871 6.432664 4.732127 7.151830 2.494774 3.737832 3.417652 4.340422 0.000000 10.946663 9.454950 5.349061 9.733061 4.727247 3.447657 6.640229 2.173860 3.910576 2.177830 1.096682 3.429313 7.444676 7.430399 8.772467 8.771426 2.760604 9.404493 5.542106 4.793000 5.013849 2.498242 5.007509 0.000000 10.982212 9.494541 5.365609 9.768688 4.727431 3.447658 6.660261 3.910678 2.173947 2.177790 3.429344 1.096675 7.473514 7.443851 8.802245 8.788459 2.760830 9.429078 4.786037 5.536618 5.034142 5.007613 2.498265 4.339301 0.000000 3.944925 2.394690 2.705241 2.660887 4.178534 4.944252 2.206686 5.534203 5.558690 7.053407 6.562216 6.583057 1.094407 3.461293 2.161274 3.920397 8.371249 3.455200 4.664804 4.664111 2.447429 5.478760 5.522530 7.212634 7.246252 0.000000 6.089628 6.088015 2.721590 5.370765 2.633987 4.145826 2.193592 5.017568 5.021316 7.009700 6.394952 6.397981 3.449655 1.093673 3.883860 2.166659 8.526063 3.441375 2.415530 2.406223 3.734542 4.836902 4.843887 7.156018 7.160776 4.379479 0.000000 4.853657 5.772692 4.625800 4.659883 5.012766 6.532037 3.453317 7.352591 7.361884 9.396042 8.746903 8.754813 3.921948 2.164788 3.407332 1.095299 10.914538 2.169212 4.787026 4.777986 5.504298 7.046191 7.063479 9.453444 9.466401 5.015694 2.476454 0.000000 2.440655 3.984718 5.356978 2.700457 6.315903 7.717737 3.968355 8.474297 8.492106 10.436551 9.802806 9.818336 3.458143 3.463046 2.177373 2.201415 11.912603 1.091343 6.308885 6.301996 5.906526 8.162634 8.195460 10.468703 10.494492 4.334867 4.358172 2.540141 0.000000 12.498924 10.764556 6.939732 11.226527 6.400911 4.907126 8.311862 4.615002 4.116732 2.181095 3.430796 2.724600 8.992009 9.245092 10.389098 10.614938 1.103962 11.165687 6.778965 7.012179 6.406214 5.564122 4.817084 3.755259 2.519850 8.577967 9.015156 11.360565 12.247896 0.000000 12.486150 10.750385 6.934388 11.213873 6.400624 4.906914 8.305175 4.116268 4.615007 2.181031 2.724111 3.430943 8.982179 9.240442 10.378728 10.608957 1.103960 11.157059 7.011910 6.782525 6.399691 4.816556 5.564183 2.519024 3.755691 8.566417 9.013322 11.355882 12.238720 1.787392 0.000000 13.089508 11.528273 7.213842 11.845145 6.375772 4.878597 8.597064 4.348845 4.348707 2.175774 3.085061 3.084758 9.478895 9.337093 10.855017 10.743849 1.107341 11.468949 6.752419 6.748875 6.873938 5.179112 5.178961 3.193318 3.192960 9.224327 8.930702 11.373944 12.560066 1.780468 1.780487 0.000000 C14H14N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:17,16,14,18,11,12,8,9,13,5,10,6,7,15,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s6;;s8s10;s9s10;s7;s7;s4s13;s14;s10;s15s16;s5;s5;s3;s8;s9;s11;s12;s13;s14;s16;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1103709 0.1385197 0.1290215 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= 9316 NPrTT= 48006 LenC2= 7771 LenP2D= 25253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.98D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.314935384077 -800.423271136395 -0.108335752318 -800.460584805728 -0.037313669333 -798.954837068627 1.505747737101 -800.654147684486 -1.699310615860 -800.195200216901 0.458947467586 -800.671726339208 -0.476526122307 -800.724825837655 -0.053099498446 -800.731020147851 -0.006194310196 -800.731534675575 -0.000514527724 -800.731585062281 -0.000050386706 -800.731594453422 -0.000009391141 -800.731589269548 0.000005183874 -800.731587963830 0.000001305718 -800.731589506335 -0.000001542506 -800.731589388105 0.000000118230 -800.731589721408 -0.000000333303 -800.731589779021 -0.000000057613 -800.731589779263 -0.000000000242 -800.731589779301 -0.000000000038 -800.731589779298 0.000000000003 -800.731589779 21 7.968195396601e+02 -4.162850197879e+03 1.416462537960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811866. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 6.15D+02 1.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 6.32D+02 9.74D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 1.28D+00 1.27D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 1.31D-03 4.81D-03. 73 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 2.25D-07 6.57D-05. 12 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 2.38D-11 6.70D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 3.73D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.783 17.703 158.835 0.445 -0.184 116.368 489.313 67.850 357.595 1.451 -0.249 224.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1742.400S Mon Apr 9 23:07:32 2018 -18.79100 -18.79077 -14.20118 -14.02857 -9.96964 -9.96615 -9.95351 -9.93030 -9.93008 -9.92436 -9.92350 -9.92106 -9.92049 -9.92046 -9.91732 -9.91686 -9.91684 -9.90318 -1.09934 -0.94361 -0.87462 -0.80142 -0.79104 -0.73410 -0.72175 -0.69197 -0.68776 -0.65284 -0.63625 -0.60666 -0.57237 -0.56313 -0.53602 -0.52730 -0.50001 -0.47906 -0.45815 -0.45142 -0.44476 -0.44294 -0.44179 -0.42917 -0.41574 -0.39971 -0.39625 -0.39381 -0.38532 -0.38373 -0.36681 -0.35342 -0.34600 -0.34154 -0.32998 -0.32430 -0.31441 -0.30891 -0.28058 -0.25953 -0.24794 -0.24771 -0.24021 -0.22993 -0.22871 -0.18673 -0.12825 -0.05363 -0.05280 -0.04584 -0.02570 0.05446 0.06210 0.06968 0.07578 0.08175 0.09321 0.10146 0.10723 0.11832 0.12554 0.13305 0.13809 0.13868 0.14188 0.14879 0.15195 0.15879 0.16024 0.16416 0.17530 0.18858 0.18918 0.19399 0.21506 0.22411 0.23251 0.23755 0.24681 0.25456 0.26367 0.26494 0.27015 0.28252 0.29524 0.30074 0.30402 0.31019 0.31645 0.32769 0.32796 0.33233 0.33842 0.33882 0.34731 0.35420 0.35990 0.37037 0.37746 0.38709 0.38809 0.39345 0.39565 0.39660 0.39888 0.40624 0.41380 0.41876 0.42486 0.42563 0.44608 0.45431 0.47672 0.48117 0.49166 0.50078 0.52088 0.53696 0.55052 0.55136 0.56002 0.59418 0.60654 0.61854 0.62059 0.63103 0.64010 0.64195 0.65903 0.66618 0.68656 0.69127 0.71893 0.73289 0.74085 0.74751 0.75908 0.81398 0.83579 0.84988 0.86223 0.87194 0.89788 0.91023 0.93047 0.93813 0.95587 0.96431 0.96866 0.98933 1.02298 1.02684 1.05327 1.06682 1.07368 1.09260 1.09641 1.10274 1.15858 1.16317 1.18916 1.25041 1.27674 1.30157 1.31474 1.35150 1.38076 1.44289 1.45608 1.53364 1.55768 1.75257 22.25181 22.33147 22.51640 22.54205 22.55221 22.55951 22.58717 22.62620 22.63541 22.65462 22.68073 22.68115 22.75853 22.77460 31.35165 31.52861 41.45726 41.56224 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 O O N N 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 -0.210051 -0.216353 -0.442826 0.017514 -0.494197 0.384167 0.514873 -0.381861 -0.383940 0.434505 -0.381534 -0.381529 -0.567576 -0.378034 0.422482 -0.178438 -0.803238 -0.404352 0.223184 0.223076 0.322403 0.238500 0.237988 0.233490 0.233500 0.277655 0.252989 0.230670 0.283623 0.227189 0.227180 0.238941 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 O O N N C C C C C C C C C C C C C C -0.210051 -0.216353 -0.120423 0.017514 -0.047938 0.384167 0.514873 -0.143361 -0.145952 0.434505 -0.148044 -0.148029 -0.289921 -0.125045 0.422482 0.052232 -0.109928 -0.120729 0.00000 -2.84238737e+00 1.25377434e+00 3.95941013e-03 2.75783368e+02 1.77032748e+01 1.58834584e+02 4.44990626e-01 -1.84319725e-01 1.16367674e+02 -18.9425 -4.9885 -4.6573 -0.0005 -0.0004 0.0005 10.0471 32.1899 38.0337 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 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 -18.6196 32.1827 38.0010 44.0513 58.6040 73.4086 113.7114 170.3342 175.0946 214.8284 226.2439 277.4611 308.4814 366.3353 374.1683 398.2762 414.6107 420.4355 428.0493 471.8913 514.2310 536.0726 539.6371 605.4264 639.2294 660.8028 672.5755 706.5110 716.7999 746.7553 779.0661 793.1166 815.1607 844.2565 852.5738 879.0430 905.8277 906.4685 956.1525 962.8927 975.6792 977.2874 979.4724 998.0972 1014.8260 1048.2287 1081.0395 1085.0297 1100.7750 1124.8167 1177.8539 1192.3473 1201.8291 1216.5496 1220.1699 1223.5561 1262.9491 1312.9174 1313.2014 1345.6931 1367.5433 1378.3683 1380.1583 1397.4895 1406.0756 1441.7377 1471.6286 1473.7525 1476.7937 1493.0796 1510.0382 1512.0443 1580.2650 1586.3365 1626.5979 1632.0707 2935.6465 2975.9975 2977.7572 3059.8638 3088.6509 3117.2344 3118.5871 3138.3509 3143.1902 3144.6535 3161.9086 3168.1675 3199.5453 3570.5853 3.8395 5.0938 5.1035 1.0234 7.2722 5.1131 5.2737 5.2578 5.1794 6.0177 3.9048 2.3663 5.3264 2.1063 6.6400 1.7019 1.6538 5.1600 3.2580 4.9834 4.0980 4.9201 3.9787 5.3221 6.7131 8.2411 2.1674 5.0738 3.2908 5.9487 4.1017 1.5099 1.8947 3.2763 1.2456 1.5608 1.4812 3.7305 1.3546 1.5460 1.3822 6.0491 1.3318 1.3897 2.9353 1.5701 2.0451 1.8258 3.3762 1.2905 1.1450 1.1009 1.1041 8.2108 4.5534 2.0744 1.4798 1.3872 1.3383 2.0838 4.2877 5.2443 3.5773 1.2227 2.8865 3.5504 1.0973 1.0540 1.8869 1.2396 2.8108 2.5929 5.4953 6.0835 6.4603 7.0001 1.0572 1.1041 1.0387 1.0950 1.0999 1.0873 1.0876 1.0965 1.0877 1.0976 1.0916 1.0944 1.0953 1.0777 0.0008 0.0031 0.0043 0.0012 0.0147 0.0162 0.0402 0.0899 0.0936 0.1636 0.1178 0.1073 0.2986 0.1665 0.5477 0.1591 0.1675 0.5374 0.3517 0.6538 0.6385 0.8331 0.6826 1.1494 1.6162 2.1202 0.5777 1.4922 0.9962 1.9545 1.4668 0.5596 0.7418 1.3759 0.5335 0.7106 0.7161 1.8060 0.7296 0.8445 0.7752 3.4040 0.7528 0.8157 1.7811 1.0165 1.4081 1.2665 2.4103 0.9620 0.9359 0.9222 0.9396 7.1597 3.9941 1.8298 1.3906 1.4089 1.3598 2.2233 4.7245 5.8704 4.0147 1.4070 3.3623 4.3482 1.4001 1.3488 2.4246 1.6281 3.7762 3.4927 8.0855 9.0198 10.0707 10.9858 5.3680 5.7612 5.4264 6.0402 6.1822 6.2249 6.2319 6.3628 6.3315 6.3953 6.4303 6.4722 6.6063 8.0954 0.6048 0.0396 0.5916 0.4357 0.0105 0.5490 1.8327 0.0441 3.3710 3.0619 0.2633 5.6701 1.9044 8.5955 0.6393 29.9374 34.3400 0.1337 2.4540 4.2023 12.3424 3.9247 19.6734 1.8813 0.0056 8.5966 15.2634 31.9957 1.4885 17.9106 5.1355 37.1389 37.5465 26.1323 0.0193 10.2616 29.9282 3.1095 3.6459 0.1298 0.0282 8.7581 1.3272 1.3567 6.4493 22.1672 10.1068 11.6988 32.0919 11.4294 6.2036 6.8873 0.4073 284.6796 0.1403 0.5920 34.5826 14.8435 8.9624 90.9496 145.7912 0.0864 45.4647 12.1493 1.9864 19.6747 14.9221 13.5499 5.9293 160.5410 205.0282 65.2078 4.0158 0.1132 10.3876 259.1498 53.0832 28.7074 33.2425 20.7099 17.2316 0.0741 26.4606 38.1854 17.2392 0.3655 2.4447 16.5302 5.3190 60.9453 8 8 7 7 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 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 -0.04 0.14 -0.17 -0.05 -0.14 0.17 -0.04 0.00 0.00 0.04 0.14 -0.17 0.01 -0.14 0.17 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.03 -0.01 -0.06 -0.18 0.01 0.06 -0.18 0.00 0.00 -0.12 0.24 -0.29 -0.07 -0.24 0.29 -0.06 0.24 -0.30 0.03 -0.24 0.30 0.04 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 0.02 0.10 0.05 -0.03 0.10 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 0.22 0.00 0.00 0.20 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 0.09 -0.01 -0.12 0.04 0.01 0.12 0.04 0.00 0.00 -0.07 -0.01 -0.12 -0.04 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