Gaussian 09 GINC-KIMIK2097 CBGUSER 000008995 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.1311 0 1 AuxInfo=1/0/N:7,4,12,10,11,6,8,9,13,3,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.2,11.3,12.1/rA:27NN1CCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s5;s8;s9;s10s11;s2s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21848.inp" -scrdir="/scratch/" chk=000008995.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000008995 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 14 14 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 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 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 2 2 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 (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 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 4 5 13 6 14 15 7 16 17 8 9 13 18 19 20 21 22 10 23 11 24 12 25 12 26 27 1.4494 1.4492 1.4107 1.1604 1.5267 1.0998 1.0962 1.5167 1.0984 1.0945 1.3948 1.395 1.4694 1.0959 1.0966 1.0946 1.0952 1.0947 1.3949 1.0839 1.3948 1.084 1.3949 1.0863 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 1 6 6 14 1 1 1 7 7 16 1 1 8 3 3 3 13 13 18 4 4 4 20 20 21 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 5 6 14 15 14 15 15 7 16 17 16 17 17 8 9 9 13 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 119.1673 120.4145 120.4152 110.3684 108.8431 113.4503 107.8891 112.7881 103.0494 110.14 108.9386 114.0536 107.4126 112.2167 103.6367 119.9997 119.9979 120.0024 110.9646 110.702 110.056 109.1454 109.4587 106.4005 111.7564 111.358 110.1818 107.6289 107.8835 107.8732 119.993 123.8108 116.1868 119.9954 123.7511 116.2444 120.0075 120.0584 119.9336 120.0057 120.0587 119.9351 119.9958 119.9947 120.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 2 2 13 13 6 6 15 15 -1 -2 180.1014 estimate D2E/DX2|estimate D2E/DX2 180.0584 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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 9 9 1 1 8 8 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 14 15 6 14 15 7 16 17 7 16 17 8 9 8 9 13 18 19 13 18 19 13 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 -91.9604 26.2636 140.3486 88.6657 -153.1103 -39.0253 -90.2671 27.3022 142.5236 89.1068 -153.3239 -38.1025 179.3577 -0.6208 -0.0083 -179.9868 -179.4369 -58.0875 59.2539 61.7561 -176.8944 -59.553 -51.3824 69.9671 -172.6915 -62.899 57.5111 177.1702 178.591 -60.9989 58.6602 65.3252 -174.2647 -54.6056 -179.9785 -1.1333 0.0 178.8452 179.9948 -1.1438 0.0163 178.8777 -0.0177 179.7525 -178.9484 0.8217 -0.0149 179.7522 -178.9594 0.8077 0.0191 -179.9949 -179.7514 0.2346 -0.0028 -179.9888 -179.7701 0.2439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5349 LenP2D= 18359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.56D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00539 0.01036 0.01160 0.01186 0.01771 0.02034 0.02146 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02423 0.04200 0.04684 0.04833 0.05191 0.05553 0.05663 0.05702 0.06064 0.06246 0.07684 0.09137 0.09765 0.12948 0.13062 0.14639 0.15881 0.16000 0.16000 0.16000 0.16000 0.16011 0.16019 0.16070 0.16326 0.21770 0.21933 0.22000 0.22357 0.22587 0.23611 0.24929 0.25335 0.26476 0.28337 0.30959 0.33454 0.33785 0.33889 0.34088 0.34188 0.34239 0.34264 0.34316 0.34655 0.35214 0.35252 0.35281 0.35505 0.35581 0.35743 0.37322 0.38333 0.41476 0.42135 0.45336 0.45840 0.46489 0.46499 0.49675 1.20633 RFO step: Lambda=-1.21610916D-06. 1 2 3 0.00226588 0.00000352 0.00000000 0.00000256 0.00000051 0.00000051 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 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 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 2.76343 2.79211 2.66623 2.25647 2.96708 2.08674 2.08772 2.92378 2.09128 2.09028 2.70385 2.70537 2.77846 2.08892 2.09031 2.08537 2.08807 2.08989 2.66288 2.06654 2.66375 2.06787 2.67112 2.07185 2.67023 2.07169 2.06831 2.04454 2.11625 2.12234 1.95545 1.90357 1.93832 1.89582 1.90802 1.85973 1.98456 1.88340 1.91145 1.90585 1.92406 1.84917 2.11575 2.11880 2.04863 1.96117 1.90953 1.90727 1.91034 1.90540 1.86779 1.93856 1.93351 1.92948 1.88135 1.89207 1.88716 2.11072 2.10366 2.06872 2.11092 2.10865 2.06361 2.11547 2.07436 2.09332 2.11475 2.07425 2.09417 2.06582 2.10874 2.10862 3.11190 3.12135 -1.68713 0.41237 2.45678 1.46548 -2.71820 -0.67379 -1.65175 0.46513 2.47043 1.47878 -2.68753 -0.68223 3.07335 -0.07134 -0.05673 3.08177 3.14082 -1.01672 1.02301 1.03681 -3.12072 -1.08099 -0.98598 1.13967 -3.10378 -1.04073 1.04962 3.14130 3.13816 -1.05469 1.03700 1.11342 -3.07942 -0.98774 3.13163 -0.02427 -0.00699 3.12029 -3.13897 0.00292 -0.00035 3.14153 0.00763 3.14074 -3.11994 0.01317 0.00731 -3.13957 -3.13457 0.00173 -0.00065 3.13808 -3.13367 0.00505 -0.00677 3.13769 3.14017 0.00145 -0.00008 -0.00002 -0.00038 -0.00011 0.00001 0.00004 0.00011 -0.00005 0.00007 0.00003 -0.00015 -0.00018 -0.00002 -0.00001 0.00001 0.00005 0.00003 0.00003 0.00006 0.00008 0.00006 0.00010 0.00012 0.00000 0.00012 0.00001 0.00003 0.00033 -0.00021 -0.00012 0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00005 -0.00018 0.00023 -0.00006 0.00002 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00000 -0.00009 0.00004 0.00005 -0.00007 0.00001 0.00006 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00009 0.00005 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00006 0.00001 0.00006 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00008 -0.00039 0.00033 0.00000 -0.00007 0.00034 0.00002 0.00000 0.00031 0.00004 0.00006 -0.00001 0.00009 0.00014 0.00010 0.00016 0.00002 -0.00012 0.00013 -0.00012 0.00014 0.00009 0.00009 0.00010 0.00009 0.00002 0.00047 -0.00033 -0.00015 -0.00008 -0.00005 -0.00023 0.00007 -0.00031 0.00065 -0.00003 0.00003 -0.00048 0.00034 -0.00031 0.00050 -0.00007 -0.00010 0.00017 0.00013 -0.00021 0.00016 -0.00002 -0.00010 0.00004 -0.00010 0.00004 -0.00035 0.00005 0.00020 0.00017 -0.00012 -0.00034 0.00047 -0.00013 -0.00031 0.00044 0.00006 -0.00021 0.00015 0.00007 -0.00021 0.00015 -0.00004 0.00002 0.00002 -0.00073 0.00016 -0.00002 -0.00002 0.00060 0.00019 0.00019 0.00081 -0.00017 0.00026 0.00062 -0.00038 0.00006 0.00041 -0.00016 0.00041 0.00005 0.00062 0.00058 0.00049 0.00051 0.00065 0.00056 0.00058 0.00001 -0.00008 -0.00006 0.00000 0.00003 0.00004 -0.00026 -0.00024 -0.00022 -0.00088 -0.00085 -0.00084 0.00021 0.00050 -0.00034 -0.00005 -0.00051 0.00015 0.00004 0.00070 0.00037 0.00019 0.00009 -0.00009 0.00024 0.00029 -0.00041 -0.00036 -0.00009 -0.00032 0.00010 -0.00013 -0.00022 0.00001 -0.00027 -0.00004 -0.00023 -0.00011 -0.00017 -0.00042 -0.00019 0.00030 -0.00012 -0.00012 0.00028 -0.00028 -0.00041 -0.00047 0.00005 -0.00007 -0.00010 0.00006 -0.00007 0.00008 0.00035 0.00011 0.00034 0.00012 0.00020 -0.00009 0.00019 -0.00008 0.00009 0.00068 -0.00037 -0.00031 0.00023 0.00035 -0.00008 0.00021 0.00021 -0.00098 -0.00013 0.00031 0.00020 0.00001 0.00018 -0.00061 -0.00019 -0.00049 0.00068 -0.00034 0.00039 -0.00031 -0.00004 0.00027 0.00005 0.00029 -0.00023 0.00065 0.00003 -0.00050 -0.00027 -0.00028 0.00068 -0.00040 -0.00021 0.00046 -0.00025 -0.00020 0.00030 -0.00011 -0.00025 0.00035 -0.00009 0.00026 -0.00014 -0.00012 -0.00057 0.00072 0.00188 0.00253 0.00150 0.00177 0.00242 0.00140 0.00058 0.00073 0.00028 0.00068 0.00083 0.00039 0.00078 0.00175 0.00067 0.00164 0.00065 0.00064 0.00074 -0.00008 -0.00009 0.00002 0.00086 0.00085 0.00095 0.00070 0.00077 0.00071 0.00038 0.00045 0.00039 0.00100 0.00107 0.00101 0.00084 0.00055 -0.00009 -0.00038 -0.00077 -0.00115 0.00016 -0.00022 -0.00001 -0.00014 0.00026 0.00013 -0.00013 -0.00009 0.00024 0.00028 0.00005 0.00003 0.00018 0.00017 0.00002 0.00003 -0.00002 -0.00001 -0.00020 -0.00018 -0.00056 -0.00009 -0.00019 0.00023 0.00022 -0.00010 0.00028 0.00004 -0.00037 -0.00040 0.00004 0.00002 0.00004 0.00016 0.00010 0.00010 0.00024 0.00023 0.00022 0.00026 0.00030 0.00001 0.00029 0.00001 0.00011 0.00115 -0.00070 -0.00046 0.00015 0.00030 -0.00031 0.00028 -0.00010 -0.00033 -0.00016 0.00034 -0.00028 0.00035 -0.00013 -0.00011 -0.00026 -0.00059 0.00085 -0.00021 0.00018 -0.00014 -0.00006 0.00016 0.00008 0.00019 -0.00019 0.00030 0.00008 -0.00030 -0.00009 -0.00041 0.00034 0.00007 -0.00034 0.00015 0.00019 -0.00014 0.00010 0.00004 -0.00018 0.00013 0.00005 0.00022 -0.00011 -0.00010 -0.00129 0.00088 0.00186 0.00251 0.00211 0.00196 0.00261 0.00221 0.00041 0.00099 0.00090 0.00031 0.00089 0.00080 0.00062 0.00217 0.00072 0.00226 0.00122 0.00113 0.00126 0.00057 0.00047 0.00060 0.00086 0.00077 0.00089 0.00070 0.00080 0.00075 0.00012 0.00022 0.00017 0.00012 0.00022 0.00017 0.00105 0.00105 -0.00043 -0.00043 -0.00129 -0.00100 0.00020 0.00048 0.00036 0.00004 0.00036 0.00004 0.00011 0.00021 -0.00016 -0.00007 -0.00004 -0.00028 0.00028 0.00004 -0.00020 0.00005 -0.00029 -0.00005 2.76323 2.79193 2.66567 2.25638 2.96689 2.08697 2.08795 2.92368 2.09155 2.09031 2.70348 2.70497 2.77850 2.08894 2.09035 2.08553 2.08817 2.08999 2.66311 2.06677 2.66397 2.06813 2.67142 2.07185 2.67052 2.07170 2.06841 2.04569 2.11555 2.12189 1.95560 1.90386 1.93801 1.89610 1.90792 1.85939 1.98440 1.88375 1.91117 1.90621 1.92394 1.84906 2.11549 2.11821 2.04948 1.96096 1.90971 1.90713 1.91028 1.90556 1.86787 1.93874 1.93331 1.92978 1.88143 1.89177 1.88707 2.11032 2.10399 2.06879 2.11058 2.10880 2.06380 2.11534 2.07446 2.09336 2.11456 2.07438 2.09423 2.06604 2.10863 2.10851 3.11061 3.12224 -1.68527 0.41488 2.45889 1.46745 -2.71559 -0.67158 -1.65134 0.46612 2.47133 1.47909 -2.68664 -0.68143 3.07397 -0.06917 -0.05601 3.08403 -3.14114 -1.01559 1.02427 1.03738 -3.12025 -1.08039 -0.98511 1.14044 -3.10289 -1.04003 1.05041 -3.14113 3.13827 -1.05447 1.03717 1.11354 -3.07921 -0.98757 3.13268 -0.02322 -0.00742 3.11986 -3.14025 0.00192 -0.00015 -3.14117 0.00799 3.14078 -3.11958 0.01321 0.00742 -3.13937 -3.13474 0.00166 -0.00069 3.13779 -3.13339 0.00509 -0.00696 3.13774 3.13988 0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000069 0.009262 0.002266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542505e-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 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 4 5 13 6 14 15 7 16 17 8 9 13 18 19 20 21 22 10 23 11 24 12 25 12 26 27 1.4623 1.4775 1.4109 1.1941 1.5701 1.1043 1.1048 1.5472 1.1067 1.1061 1.4308 1.4316 1.4703 1.1054 1.1061 1.1035 1.105 1.1059 1.4091 1.0936 1.4096 1.0943 1.4135 1.0964 1.413 1.0963 1.0945 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 4 1 1 1 6 6 14 1 1 1 7 7 16 1 1 8 3 3 3 13 13 18 4 4 4 20 20 21 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 5 6 14 15 14 15 15 7 16 17 16 17 17 8 9 9 13 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 117.1434 121.2521 121.6014 112.0388 109.0663 111.0574 108.6226 109.3213 106.5545 113.7069 107.9111 109.5178 109.1973 110.2407 105.9496 121.2233 121.3984 117.3781 112.3669 109.4077 109.2783 109.4543 109.1714 107.0163 111.071 110.7818 110.5509 107.7933 108.4077 108.1262 120.9356 120.5308 118.5287 120.9471 120.8166 118.2364 121.2077 118.8521 119.9384 121.1662 118.8459 119.9873 118.3628 120.8221 120.8149 -DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0 A46 2 13 6 15 -1 178.2988 -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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 9 9 1 1 8 8 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 14 15 6 14 15 7 16 17 7 16 17 8 9 8 9 13 18 19 13 18 19 13 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 -96.6656 23.627 140.7631 83.966 -155.7415 -38.6053 -94.6383 26.6499 141.545 84.7278 -153.984 -39.0889 176.0897 -4.0875 -3.2504 176.5724 -180.0445 -58.2536 58.6142 59.4051 -178.8041 -61.9363 -56.4924 65.2985 -177.8337 -59.6292 60.1386 -180.0168 179.8032 -60.429 59.4157 63.7943 -176.4379 -56.5933 179.429 -1.3908 -0.4006 178.7796 -179.8495 0.1673 -0.0201 -180.0034 0.4369 179.9511 -178.7593 0.7549 0.4186 -179.8843 -179.5977 0.0994 -0.0373 179.7986 -179.5462 0.2896 -0.3877 179.7765 179.9187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 160.1311 AuxInfo=1/0/N:7,4,12,10,11,6,8,9,13,3,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.2,11.3,12.1/rA:27NN1CCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s5;s8;s9;s10s11;s2s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836296 0.000000 1.449402 3.482261 0.000000 1.449183 5.673631 2.499651 0.000000 1.410662 5.641170 2.482119 2.481937 0.000000 2.443746 2.629813 1.526691 3.315703 3.272601 0.000000 2.431863 6.528925 3.288867 1.516664 3.265842 4.467298 0.000000 2.429628 6.974009 3.757267 2.842040 1.394820 4.493073 3.436469 0.000000 2.429746 5.404300 2.842210 3.757229 1.394982 3.431751 4.480966 2.416070 0.000000 3.705291 7.926772 4.897928 4.236791 2.415841 5.543623 4.729219 1.394850 2.789641 0.000000 3.705364 6.588164 4.236892 4.897888 2.415961 4.724472 5.534918 2.789744 1.394794 2.415848 0.000000 4.200362 7.760004 5.089940 5.089888 2.789700 5.639005 5.637338 2.416049 2.415914 1.394857 1.394782 0.000000 3.741080 1.160375 2.468878 4.596581 4.560552 1.469440 5.559793 5.863072 4.450596 6.852813 5.691518 6.780134 0.000000 2.083268 3.545828 1.099798 2.574282 3.341581 2.138193 3.037001 4.481263 3.854689 5.717429 5.240849 6.031774 2.707847 0.000000 2.137080 3.511112 1.096238 3.360139 2.710981 2.197496 3.867767 4.064607 2.605158 5.012916 3.923828 4.956611 2.703509 1.719227 0.000000 2.083241 5.226941 2.579688 1.098412 3.341814 3.072387 2.122223 3.853080 4.483353 5.239916 5.719259 6.032326 4.209871 2.366876 3.596641 0.000000 2.142693 6.426342 3.373022 1.094525 2.715626 3.917988 2.180276 2.601843 4.073368 3.921928 5.020247 4.959672 5.304863 3.599594 4.242487 1.723771 0.000000 2.697032 3.162993 2.171330 3.744013 3.054677 1.095895 5.007650 4.219006 2.959126 5.068885 4.080378 5.011810 2.101552 3.059449 2.613814 3.713607 4.131092 0.000000 2.696484 3.168230 2.163705 3.096390 3.689709 1.096608 4.380454 4.698641 4.157298 5.848841 5.423442 6.154438 2.106040 2.466602 3.092646 2.575605 3.548338 1.755612 0.000000 2.736298 7.186191 3.777584 2.174618 3.097662 5.056161 1.094554 2.988278 4.266590 4.107510 5.113324 5.047869 6.198513 3.735032 4.148119 3.054426 2.580322 5.432861 5.113263 0.000000 2.688973 6.083703 3.070742 2.170183 3.676345 4.382859 1.095223 4.152573 4.675394 5.414358 5.825072 6.136811 5.238549 2.546640 3.488297 2.477675 3.090293 5.076907 4.427843 1.767389 0.000000 3.380439 7.266063 4.212666 2.155050 4.226630 5.244626 1.094701 4.198202 5.507042 5.463311 6.523035 6.504717 6.318549 3.830194 4.881705 2.444561 2.490811 5.831256 4.968626 1.769835 1.770260 0.000000 2.722349 7.472148 4.165799 2.540243 2.191524 4.919428 3.000253 1.083865 3.422203 2.110618 3.871772 3.370898 6.337747 4.694216 4.653528 3.551969 2.019235 4.795377 4.910276 2.568064 3.920013 3.530078 0.000000 2.721551 4.544383 2.539344 4.164915 2.191228 2.985219 4.901200 3.422004 1.084048 3.871910 2.111361 3.371373 3.709894 3.554408 2.031539 4.696493 4.664340 2.555098 3.912485 4.844339 4.881722 5.956619 4.360878 0.000000 4.581781 8.952972 5.865305 4.864428 3.400654 6.506949 5.240692 2.154872 3.875911 1.086276 3.399808 2.153551 7.858885 6.621690 6.039940 5.877616 4.374302 6.043067 6.710754 4.533860 6.035158 5.819998 2.417513 4.958025 0.000000 4.581782 6.751332 4.864452 5.865187 3.400704 5.230655 6.495545 3.875930 2.154753 3.399750 1.086191 2.153429 5.986088 5.879289 4.379771 6.624153 6.048876 4.517104 6.039427 6.089178 6.682979 7.515424 4.957798 2.418472 4.296053 0.000000 5.286448 8.688121 6.148586 6.148480 3.875786 6.649721 6.648927 3.400208 3.400181 2.154043 2.154132 1.086085 7.744723 7.099945 5.956646 7.100505 5.959248 5.956078 7.178668 5.989490 7.160264 7.485807 4.257415 4.258187 2.479864 2.480013 0.000000 1.1423729 0.5018585 0.3697827 -9.94371 -9.93915 -9.89843 -9.89838 -9.89433 -9.89367 -9.89026 -9.88755 -0.88460 -0.85325 -0.77845 -0.74396 -0.70425 -0.67923 -0.66420 -0.61374 -0.57932 -0.54714 -0.52286 -0.49713 -0.48317 -0.44675 -0.43680 -0.42889 -0.40863 -0.40553 -0.39297 -0.38338 -0.37193 -0.36707 -0.34571 -0.33752 -0.33389 -0.31511 -0.30799 -0.30472 -0.30205 -0.29859 -0.29758 -0.25640 -0.22567 -0.16806 -0.03365 -0.01483 -0.00683 -0.00257 0.06534 0.07224 0.08112 0.09320 0.10302 0.10805 0.11773 0.12374 0.12605 0.13704 0.14127 0.14345 0.15188 0.15818 0.17617 0.17924 0.18733 0.19181 0.20166 0.20367 0.21488 0.22867 0.24479 0.24988 0.25326 0.26671 0.27654 0.29002 0.29517 0.30035 0.30933 0.31757 0.33126 0.33757 0.34703 0.35003 0.36532 0.37233 0.38493 0.39368 0.40140 0.41028 0.41740 0.42395 0.42593 0.43961 0.44066 0.45288 0.46243 0.46994 0.49070 0.49928 0.51576 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-2.13655 -1.05911 0.19946 -1.73563 -0.03502 0.14993 -0.46399 0.00662 -0.09205 -0.26069 -0.20338 -0.09040 0.70102 0.67568 0.16556 1.02609 -0.30630 0.64404 0.11706 -0.05397 -0.34283 -0.33048 0.62866 1.45592 -0.87389 2.59201 0.01277 1.81565 1.06335 0.23767 1.98852 -0.19716 0.33507 -2.23750 -0.89637 -0.05875 -0.00237 -0.01622 -0.00463 -0.06742 -0.15203 0.02977 0.00601 0.01061 -0.00019 0.04162 0.01085 -0.05175 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15903 0.83122 0.80305 0.71459 0.95001 0.97368 1.19568 0.06601 0.08443 0.37511 1.16036 0.82966 0.94834 0.72550 1.02441 0.86684 0.85216 0.16654 0.20219 0.21300 1.17426 0.81425 0.73302 0.64779 0.82096 0.94079 0.90019 0.08760 0.21969 0.13719 1.17425 0.81426 0.73439 0.62377 0.96085 0.78993 0.91469 0.20917 0.05952 0.13959 1.17437 0.81406 0.77116 0.24879 0.86965 0.90717 0.82124 -0.11830 -0.12449 0.13948 1.17422 0.81417 0.73216 0.62214 0.85404 0.93673 0.91941 0.09573 0.16826 0.11355 1.17421 0.81433 0.72799 0.66408 0.93133 0.90500 0.89290 0.23457 0.17598 0.14935 1.17425 0.81410 0.74647 0.50703 0.91039 0.93210 0.82620 0.03924 0.17206 0.25603 1.17425 0.81410 0.74653 0.50407 0.93739 0.90421 0.82794 0.13625 0.07213 0.25671 1.17439 0.81407 0.75528 0.52292 0.93206 0.91346 0.77521 0.13080 0.01661 0.22496 1.17439 0.81408 0.75530 0.52362 0.91728 0.92841 0.77507 -0.01350 0.16110 0.22436 1.17434 0.81417 0.75119 0.50759 0.92535 0.91021 0.80437 0.10689 0.05152 0.21609 1.17462 0.81377 0.78413 0.32150 0.91518 0.81153 0.80623 0.14420 0.20045 0.19996 0.51789 0.23147 0.51680 0.22367 0.52067 0.25903 0.51966 0.24834 0.50797 0.20535 0.50869 0.23556 0.51391 0.24061 0.51426 0.26555 0.51425 0.27019 0.52214 0.24231 0.52240 0.24104 0.52134 0.25070 0.52120 0.24950 0.52060 0.24900 -2.3820 2.8390 -1.0169 3.8429 -99.0747 -73.1049 -78.9489 8.8148 -1.4374 -2.3308 -15.3652 10.6046 4.7606 8.8148 -1.4374 -2.3308 -151.8697 -13.4334 -2.8537 -16.5155 39.4835 -20.4862 11.8764 -2.7789 -0.9769 7.4176 -3264.4086 -1168.4238 -217.0113 234.8699 -28.1875 28.0026 -27.6726 -6.3173 -2.0328 -683.4589 -487.8785 -239.4993 4.2624 -10.1100 -10.4916 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 0 160.1311 AuxInfo=1/0/N:7,4,12,10,11,6,8,9,13,3,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.2,11.3,12.1/rA:27NN1CCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s5;s8;s9;s10s11;s2s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927568 0.000000 1.462344 3.553643 0.000000 1.477523 5.765606 2.508581 0.000000 1.410910 5.729416 2.503986 2.521603 0.000000 2.515316 2.663995 1.570113 3.423426 3.309345 0.000000 2.532809 6.729546 3.413677 1.547199 3.346265 4.667565 0.000000 2.476055 7.118594 3.819384 2.927894 1.430818 4.603684 3.474739 0.000000 2.478883 5.494345 2.916901 3.838964 1.431620 3.431845 4.643554 2.445551 0.000000 3.763722 8.072710 4.974432 4.336495 2.471006 5.639200 4.791164 1.409135 2.814273 0.000000 3.766275 6.697918 4.326118 4.993183 2.472247 4.741710 5.688303 2.815150 1.409597 2.427400 0.000000 4.288043 7.911195 5.200437 5.215186 2.877148 5.717958 5.771618 2.459210 2.458699 1.413497 1.413025 0.000000 3.813876 1.194074 2.526658 4.681948 4.617730 1.470298 5.757181 5.980570 4.496882 6.964776 5.753897 6.889771 0.000000 2.100671 3.605044 1.104256 2.557197 3.371618 2.189054 3.168258 4.543780 3.952862 5.799657 5.352637 6.157193 2.767120 0.000000 2.126013 3.586707 1.104776 3.362956 2.699805 2.198554 3.991854 4.078250 2.659496 5.043349 3.992356 5.031101 2.756141 1.770623 0.000000 2.100830 5.284930 2.555010 1.106656 3.371426 3.167480 2.178197 3.950716 4.543563 5.347960 5.797885 6.152915 4.268427 2.297171 3.576091 0.000000 2.121001 6.491700 3.350594 1.106127 2.697343 3.977290 2.191235 2.653457 4.076994 3.983709 5.039754 5.023638 5.351706 3.569923 4.210653 1.766622 0.000000 2.760097 3.214237 2.200146 3.872193 3.071635 1.105410 5.192539 4.323411 2.877948 5.145942 4.023073 5.043818 2.113368 3.099669 2.563023 3.844456 4.216250 0.000000 2.761125 3.208160 2.199006 3.218639 3.703000 1.106144 4.596995 4.797170 4.124933 5.922369 5.400328 6.197853 2.110334 2.528210 3.105887 2.713376 3.611146 1.777960 0.000000 2.814835 7.378476 3.894008 2.199839 3.159748 5.225526 1.103529 2.970161 4.418242 4.123122 5.252951 5.153706 6.378593 3.870039 4.267087 3.103408 2.570366 5.574779 5.287172 0.000000 2.814834 6.338803 3.246274 2.197253 3.776441 4.635801 1.104961 4.194489 4.880407 5.480516 6.015488 6.290821 5.497556 2.745471 3.667421 2.529490 3.110597 5.300452 4.704848 1.784361 0.000000 3.478876 7.471578 4.335947 2.195039 4.304870 5.447840 1.105920 4.241715 5.660891 5.525287 6.668120 6.632771 6.519545 3.963864 5.013051 2.519947 2.517855 6.024257 5.192382 1.792091 1.790070 0.000000 2.730701 7.597878 4.186579 2.584637 2.198374 5.032657 2.931200 1.093564 3.448504 2.157193 3.908145 3.435566 6.443971 4.703091 4.627175 3.628327 2.084261 4.925619 5.029357 2.416138 3.847021 3.480706 0.000000 2.740069 4.589220 2.585065 4.212306 2.202737 2.907807 5.065632 3.450942 1.094271 3.907978 2.154976 3.433733 3.700334 3.632258 2.088559 4.711312 4.635618 2.363664 3.810126 5.008389 5.104726 6.111765 4.376951 0.000000 4.636865 9.111431 5.939569 4.955874 3.454602 6.620219 5.257412 2.163035 3.910563 1.096375 3.426122 2.178727 7.984477 6.695288 6.067514 5.987685 4.444854 6.150626 6.805707 4.492063 6.048985 5.835369 2.460507 5.004343 0.000000 4.639874 6.832067 4.948552 5.958897 3.455691 5.209680 6.667929 3.911356 2.163314 3.426454 1.096293 2.178760 6.015332 5.992268 4.453549 6.693579 6.064803 4.403394 5.975993 6.256106 6.899528 7.679669 5.004405 2.456224 4.341070 0.000000 5.382543 8.846365 6.268610 6.282654 3.971649 6.731589 6.787496 3.451888 3.451546 2.186612 2.186109 1.094502 7.859003 7.235775 6.042939 7.230633 6.034451 5.989696 7.221976 6.100227 7.317836 7.617405 4.335884 4.333446 2.521484 2.521656 0.000000 1.0913427 0.4876666 0.3543537 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5322 LenP2D= 18218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.09D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.056799248707 -536.109711293466 -0.052912044759 -536.211048691412 -0.101337397946 -535.832721033365 0.378327658047 -536.261793226354 -0.429072192989 -536.296447123165 -0.034653896810 -536.296988116207 -0.000540993043 -536.297044417569 -0.000056301362 -536.297054311345 -0.000009893776 -536.297248155896 -0.000193844551 -536.297248470094 -0.000000314198 -536.297248372365 0.000000097729 -536.297248546229 -0.000000173864 -536.297248562961 -0.000000016732 -536.297248563698 -0.000000000737 -536.297248563833 -0.000000000134 -536.297248563835 -0.000000000003 -536.297248563847 -0.000000000011 -536.297248564 18 5.342367654430e+02 -2.727993883303e+03 9.161656175013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.37134211e-01 1.11694552e+00 -4.00065318e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 7 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 -0.011546985 -0.015635877 -0.002757528 0.064217216 -0.027905716 0.024814957 0.000690231 0.018610457 0.005405544 0.015544532 0.006591351 0.002670780 0.031582422 0.021202754 0.000317989 0.012164224 -0.012015415 -0.001227989 -0.007061138 0.012979712 0.002912033 -0.022732778 0.008096715 -0.006361591 -0.000444634 -0.023799183 0.005670248 -0.003589595 0.001483950 -0.001666939 0.000021840 -0.004422699 0.001710643 -0.016326176 -0.011335216 0.000027727 -0.059939989 0.025481533 -0.028358305 0.002530464 0.005469422 0.000395990 -0.004345046 -0.006679753 0.000165348 0.007619091 -0.000443181 -0.002655556 -0.007152182 -0.004057525 -0.002626713 -0.003885385 -0.005092159 -0.001309638 0.001600190 0.004506532 -0.003358714 -0.005586281 -0.001867551 0.002093429 0.004585195 -0.001217353 0.003854758 -0.000424964 0.008739316 -0.000371007 0.004526249 0.006413967 -0.000817257 0.007567117 0.001625175 0.001420841 -0.005220657 0.003052644 -0.002096298 0.001021574 -0.005980398 0.002133344 -0.005414536 -0.003801499 0.000013906 0.064217216 0.014038397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -536.309414031202 -536.309612517215 -0.000198486013 -536.309611887048 0.000000630168 -536.309613816081 -0.000001929034 -536.309680020977 -0.000066204896 -536.309678926623 0.000001094354 -536.309680449609 -0.000001522986 -536.309680445128 0.000000004482 -536.309680503683 -0.000000058556 -536.309680505124 -0.000000001441 -536.309680505207 -0.000000000082 -536.309680505209 -0.000000000002 -536.309680505222 -0.000000000013 -536.309680505 13 5.334149651699e+02 -2.702920350526e+03 9.041125154716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.028610 -14.018137 -9.959230 -9.953696 -9.951696 -9.951488 -9.946790 -9.904222 -9.904092 -9.901468 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0.785802 0.840558 0.870839 0.883018 0.904212 0.911044 0.944775 0.947397 0.964680 0.987795 1.003746 1.016501 1.039680 1.076334 1.080966 1.084316 1.098591 1.120299 1.142979 1.158072 1.199812 1.217594 1.267293 1.296607 1.310593 1.353522 1.462439 1.497470 1.549047 22.294084 22.435032 22.509914 22.551898 22.560324 22.566360 22.623264 22.637400 22.640539 22.689884 22.779705 31.479193 31.553121 22.046988 22.047978 15.958718 15.949920 15.956617 15.957658 15.959171 15.955883 15.955889 15.954896 15.954860 15.957085 15.956105 1.787858 2.213685 1.508502 1.489220 1.505732 1.596132 1.612400 1.509700 1.473308 1.440956 1.444372 1.071969 1.286567 1.216168 1.181431 1.264811 1.139507 1.188416 1.368272 1.231512 1.210413 1.252485 1.146914 1.197303 1.040841 1.144768 1.363132 1.896197 1.471651 1.429063 1.420257 1.295085 1.131143 1.565945 1.359402 1.648642 1.665750 1.711826 1.207361 1.092059 1.502556 1.103050 1.278137 1.312421 1.485125 1.364541 1.413003 1.636347 1.117516 1.141282 1.186098 0.945652 1.409100 1.383178 1.204846 1.290818 1.504196 1.285346 1.176169 1.319699 1.246230 1.304332 1.290422 1.301750 1.388762 1.500138 1.501517 1.497825 1.676238 1.962596 1.493527 1.740219 1.487890 1.486019 1.547223 1.766094 2.114747 1.799316 1.632730 2.072001 2.005631 1.628021 1.790287 1.719892 2.046701 1.753007 2.137169 1.824246 1.566015 1.723326 1.777931 2.114425 1.911264 2.241416 2.116823 2.809374 2.059133 2.460187 2.013569 1.895019 2.039463 2.946383 2.339706 3.020638 3.198750 2.949412 3.031745 3.134850 2.919780 3.046752 3.029738 3.032016 2.915289 2.933883 3.052485 2.756665 2.872133 2.645791 2.606755 2.605803 2.640579 2.659678 2.616526 2.690666 2.646713 2.901284 3.458899 2.817556 3.015604 2.865780 2.918006 4.135348 57.410308 57.417234 57.406170 57.399494 57.405978 57.409607 57.383875 57.382635 57.390347 57.397447 57.381417 80.061322 80.070265 5.334149651699D+02 PT1029.500S 2017-04-16T21:52:06.000+02:00 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 N N 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 -0.152826 0.011007 -0.475740 -0.420430 0.496883 -0.430418 -0.669747 -0.377879 -0.373577 -0.259770 -0.260099 -0.261727 -0.171565 0.250642 0.259521 0.220298 0.232000 0.286677 0.255753 0.245479 0.220194 0.215560 0.235547 0.236559 0.227960 0.229301 0.230396 0.00000 -9.95149 -9.94679 -9.90422 -9.90409 -9.90147 -9.90044 -9.89829 -9.89437 -0.87863 -0.84042 -0.76802 -0.73617 -0.69968 -0.67344 -0.66260 -0.61239 -0.58053 -0.54362 -0.51930 -0.48888 -0.47900 -0.44447 -0.43467 -0.43140 -0.40749 -0.40070 -0.38698 -0.38228 -0.36930 -0.36508 -0.34888 -0.34010 -0.32984 -0.31768 -0.31316 -0.30548 -0.29795 -0.29484 -0.29255 -0.25644 -0.22359 -0.17092 -0.03651 -0.02464 -0.01697 -0.01328 0.06029 0.06784 0.07783 0.08914 0.10196 0.10589 0.10949 0.11642 0.12058 0.13011 0.13702 0.14126 0.14402 0.15322 0.16340 0.17217 0.18306 0.18858 0.19401 0.19828 0.20896 0.22317 0.23525 0.24523 0.24688 0.26128 0.26549 0.28640 0.29206 0.29496 0.30310 0.31325 0.31514 0.33498 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02861 -14.01814 -9.95923 -9.95370 -9.95170 -9.95149 -9.94679 -9.90422 -9.90409 -9.90147 -9.90044 -9.89829 -9.89437 -0.87863 -0.84042 -0.76802 -0.73617 -0.69968 -0.67344 -0.66260 -0.61239 -0.58053 -0.54362 -0.51930 -0.48888 -0.47900 -0.44447 -0.43467 -0.43140 -0.40749 -0.40070 -0.38698 -0.38228 -0.36930 -0.36508 -0.34888 -0.34010 -0.32984 -0.31768 -0.31316 -0.30548 -0.29795 -0.29484 -0.29255 -0.25644 -0.22359 -0.17092 -0.03651 -0.02464 -0.01697 -0.01328 0.06029 0.06784 0.07783 0.08914 0.10196 0.10589 0.10949 0.11642 0.12058 0.13011 0.13702 0.14126 0.14402 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-0.61551 0.08041 0.59924 0.46783 0.41631 -0.63378 -1.42538 -0.98242 1.99459 0.93686 -0.79564 -0.35931 -0.35591 2.34317 -0.07203 0.13949 -0.35323 0.01677 -0.13029 -0.13541 0.35360 -0.07218 0.48391 0.76330 -0.09321 1.01840 -0.27213 -0.79832 0.12139 -0.11880 -0.08666 -0.14492 0.24837 0.98069 -0.43350 2.83730 0.74390 -1.76875 0.81502 0.08930 1.99747 -0.46299 -0.01908 -2.26251 -0.75338 -0.06016 0.00982 -0.00778 0.00179 -0.01006 -0.15693 0.02931 0.00907 0.01945 -0.00017 -0.05613 0.00913 -0.03397 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15907 0.83121 0.80434 0.72524 0.94329 0.96071 1.19475 0.06472 0.08965 0.38340 1.16044 0.82962 0.95395 0.74834 1.00931 0.85347 0.84468 0.17522 0.21650 0.22416 1.17432 0.81426 0.73288 0.66128 0.81211 0.93091 0.88871 0.08898 0.21189 0.13654 1.17432 0.81428 0.73359 0.63862 0.95394 0.77332 0.90349 0.20035 0.05746 0.14387 1.17442 0.81413 0.76763 0.30183 0.86217 0.89831 0.80432 -0.11647 -0.13110 0.16733 1.17426 0.81420 0.72956 0.63787 0.84869 0.92880 0.91187 0.09175 0.16188 0.12646 1.17425 0.81437 0.72638 0.68058 0.92413 0.89287 0.88940 0.22798 0.16822 0.16140 1.17431 0.81413 0.74616 0.52768 0.89460 0.92602 0.81548 0.04121 0.16326 0.26968 1.17431 0.81414 0.74613 0.52262 0.92933 0.88830 0.81909 0.12807 0.06715 0.27090 1.17443 0.81411 0.75511 0.53325 0.92560 0.91053 0.76423 0.12490 0.00009 0.23343 1.17443 0.81411 0.75502 0.53527 0.90918 0.92668 0.76455 -0.02357 0.15313 0.23149 1.17437 0.81421 0.75030 0.52587 0.91848 0.90476 0.79460 0.10376 0.04863 0.23361 1.17467 0.81382 0.78811 0.33253 0.90744 0.79633 0.79646 0.13171 0.20649 0.20200 0.51508 0.23770 0.51385 0.23781 0.51672 0.26585 0.51556 0.25908 0.50395 0.21469 0.50430 0.24206 0.51026 0.24857 0.51000 0.27087 0.50882 0.27525 0.51866 0.25388 0.51890 0.25705 0.51678 0.26285 0.51666 0.26148 0.51589 0.25610 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 N N 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 -0.156390 -0.015696 -0.451883 -0.393234 0.457428 -0.425335 -0.659579 -0.372528 -0.360027 -0.235667 -0.240279 -0.268585 -0.149557 0.247215 0.248345 0.217430 0.225363 0.281360 0.253643 0.241166 0.219131 0.215930 0.227461 0.224050 0.220374 0.221860 0.228004 0.00000 -9.59346738e-01 1.16163009e+00 -3.93759352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4384 2.9526 -1.0008 3.9579 -100.0037 -72.3651 -80.1283 9.0115 -1.9012 -1.6825 -15.8380 11.8006 4.0374 9.0115 -1.9012 -1.6825 -163.2518 -9.7500 -3.5522 -18.0297 41.0970 -21.2864 12.1048 -1.7639 -1.0518 7.1502 -3403.7569 -1225.2980 -204.5362 259.3179 -39.2896 40.6043 -30.7036 -7.9043 -8.6488 -711.1462 -509.0655 -253.3355 6.0411 -9.8087 -6.8725 0 -536.3096805 3.658E-9 6.307E-5 -11.775187,8.7734783,3.0017088,6.6998386,-1.4134802,-1.2508963 C01 [X(C11H14N2)] -0.9593467 1.1616301 -0.3937594 @ -0.000056648 -0.000058461 0.000088651 -0.000111247 0.000024216 -0.000001522 -0.000124957 -0.000047050 -0.000116549 -0.000115624 0.000036098 0.000045649 -0.000043394 -0.000061166 -0.000116885 0.000019087 -0.000067740 -0.000007061 0.000007142 -0.000091297 -0.000057378 0.000223921 0.000055372 0.000061615 0.000129047 0.000224612 -0.000011390 -0.000064267 0.000047835 -0.000043406 0.000026824 -0.000089016 0.000038582 -0.000014631 -0.000027535 -0.000009391 0.000110134 0.000034573 -0.000010412 0.000015979 0.000021971 0.000047123 -0.000036181 -0.000099871 0.000059064 0.000054199 0.000005101 -0.000030738 -0.000049908 -0.000018665 -0.000005153 0.000009429 0.000013855 -0.000000823 -0.000006126 0.000036395 0.000003044 -0.000054639 0.000008592 0.000022018 0.000030072 -0.000002743 0.000021049 -0.000031922 0.000029553 0.000014912 -0.000007861 0.000078656 -0.000019596 0.000104556 -0.000018504 0.000034944 -0.000003090 -0.000002140 -0.000000040 0.000009061 -0.000008812 -0.000001144 -0.000018958 -0.000023829 -0.000005164 160.1311 AuxInfo=1/0/N:7,4,12,10,11,6,8,9,13,3,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.2,11.3,12.1/rA:27NN1CCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s5;s8;s9;s10s11;s2s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000008995 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:7,4,12,10,11,6,8,9,13,3,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.2,11.3,12.1/rA:27NN1CCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s5;s8;s9;s10s11;s2s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20841.inp" -scrdir="/scratch/" chk=000008995-Freq.chk nprocshared=8 mem=21GB #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 000008995 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 14 14 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 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 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000065 0.013553 0.004051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.645508e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.0831644119 158 368 158 47 47 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 27 27 27 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 0 160.1311 AuxInfo=1/0/N:7,4,12,10,11,6,8,9,13,3,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.2,11.3,12.1/rA:27NN1CCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s5;s8;s9;s10s11;s2s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927569 0.000000 1.462344 3.553643 0.000000 1.477522 5.765606 2.508581 0.000000 1.410910 5.729416 2.503986 2.521603 0.000000 2.515317 2.663996 1.570114 3.423425 3.309345 0.000000 2.532808 6.729546 3.413676 1.547199 3.346265 4.667565 0.000000 2.476055 7.118594 3.819385 2.927895 1.430818 4.603684 3.474739 0.000000 2.478883 5.494345 2.916901 3.838965 1.431619 3.431844 4.643553 2.445551 0.000000 3.763722 8.072711 4.974432 4.336496 2.471006 5.639200 4.791164 1.409134 2.814273 0.000000 3.766275 6.697918 4.326118 4.993184 2.472246 4.741710 5.688303 2.815151 1.409598 2.427401 0.000000 4.288043 7.911195 5.200436 5.215187 2.877147 5.717957 5.771617 2.459210 2.458699 1.413497 1.413026 0.000000 3.813876 1.194074 2.526658 4.681948 4.617731 1.470299 5.757181 5.980571 4.496882 6.964777 5.753897 6.889772 0.000000 2.100671 3.605044 1.104256 2.557197 3.371618 2.189054 3.168258 4.543780 3.952862 5.799657 5.352637 6.157192 2.767119 0.000000 2.126014 3.586707 1.104776 3.362956 2.699806 2.198554 3.991854 4.078251 2.659496 5.043350 3.992356 5.031101 2.756141 1.770623 0.000000 2.100830 5.284930 2.555011 1.106656 3.371427 3.167480 2.178197 3.950717 4.543563 5.347961 5.797885 6.152915 4.268427 2.297171 3.576091 0.000000 2.121001 6.491701 3.350595 1.106128 2.697344 3.977290 2.191236 2.653457 4.076994 3.983709 5.039754 5.023637 5.351707 3.569923 4.210654 1.766622 0.000000 2.760098 3.214238 2.200146 3.872193 3.071635 1.105410 5.192539 4.323411 2.877948 5.145942 4.023072 5.043818 2.113368 3.099669 2.563024 3.844457 4.216250 0.000000 2.761125 3.208160 2.199007 3.218639 3.703001 1.106144 4.596995 4.797170 4.124933 5.922370 5.400328 6.197852 2.110334 2.528210 3.105888 2.713376 3.611146 1.777961 0.000000 2.814835 7.378476 3.894008 2.199839 3.159748 5.225526 1.103528 2.970162 4.418243 4.123123 5.252952 5.153706 6.378593 3.870039 4.267087 3.103408 2.570366 5.574779 5.287172 0.000000 2.814833 6.338803 3.246273 2.197253 3.776441 4.635801 1.104960 4.194489 4.880406 5.480516 6.015488 6.290821 5.497555 2.745471 3.667420 2.529490 3.110597 5.300452 4.704847 1.784360 0.000000 3.478875 7.471577 4.335946 2.195038 4.304870 5.447840 1.105920 4.241716 5.660891 5.525287 6.668120 6.632771 6.519544 3.963864 5.013051 2.519947 2.517855 6.024256 5.192382 1.792091 1.790069 0.000000 2.730701 7.597878 4.186579 2.584638 2.198374 5.032656 2.931200 1.093564 3.448504 2.157193 3.908145 3.435566 6.443971 4.703091 4.627176 3.628327 2.084260 4.925619 5.029357 2.416139 3.847021 3.480706 0.000000 2.740069 4.589220 2.585065 4.212306 2.202737 2.907806 5.065631 3.450942 1.094271 3.907979 2.154976 3.433733 3.700334 3.632257 2.088559 4.711312 4.635618 2.363664 3.810126 5.008389 5.104725 6.111765 4.376950 0.000000 4.636865 9.111432 5.939569 4.955875 3.454602 6.620219 5.257412 2.163034 3.910563 1.096374 3.426122 2.178727 7.984478 6.695288 6.067514 5.987685 4.444854 6.150626 6.805707 4.492063 6.048984 5.835369 2.460507 5.004343 0.000000 4.639874 6.832068 4.948552 5.958897 3.455691 5.209680 6.667928 3.911356 2.163314 3.426454 1.096292 2.178760 6.015333 5.992268 4.453550 6.693579 6.064802 4.403394 5.975993 6.256106 6.899528 7.679669 5.004405 2.456224 4.341070 0.000000 5.382542 8.846365 6.268609 6.282655 3.971648 6.731589 6.787495 3.451887 3.451546 2.186612 2.186109 1.094502 7.859003 7.235774 6.042939 7.230633 6.034451 5.989696 7.221976 6.100227 7.317835 7.617404 4.335884 4.333446 2.521484 2.521656 0.000000 C11H14N2 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 0 160.1311 AuxInfo=1/0/N:7,4,12,10,11,6,8,9,13,3,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.2,11.3,12.1/rA:27NN1CCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s5;s8;s9;s10s11;s2s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0913427 0.4876666 0.3543537 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= 5671 NPrTT= 28756 LenC2= 5322 LenP2D= 18218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.09D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.087454932698 -536.120195375040 -0.032740442343 -536.206324140779 -0.086128765739 -535.940758252555 0.265565888225 -536.290964420125 -0.350206167571 -536.308546319917 -0.017581899792 -536.309535138739 -0.000988818823 -536.309605155901 -0.000070017161 -536.309611107667 -0.000005951767 -536.309665729832 -0.000054622165 -536.309665737755 -0.000000007923 -536.309665944034 -0.000000206279 -536.309666119181 -0.000000175147 -536.309666164603 -0.000000045423 -536.309666166508 -0.000000001905 -536.309666166645 -0.000000000137 -536.309666166672 -0.000000000027 -536.309666166671 0.000000000000 -536.309666167 18 5.334150227719e+02 -2.702920405968e+03 9.041125526180e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 2818572288 MDV= 2739580676 LenX= 2739580676 LenY= 2739555271 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 3.27D+02 1.08D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 1.22D+02 3.31D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 7.69D-01 1.11D-01. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 2.93D-04 2.00D-03. 43 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 4.13D-08 4.96D-05. 3 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 5.36D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 1.11D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 372 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.797 -6.666 137.316 10.003 9.687 77.712 318.414 -10.009 248.108 33.191 33.423 128.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT844.800S 2017-04-16T21:54:00.000+02:00 -14.02861 -14.01814 -9.95923 -9.95370 -9.95170 -9.95149 -9.94679 -9.90422 -9.90409 -9.90146 -9.90044 -9.89830 -9.89437 -0.87863 -0.84042 -0.76802 -0.73617 -0.69968 -0.67344 -0.66260 -0.61239 -0.58053 -0.54362 -0.51930 -0.48888 -0.47900 -0.44447 -0.43467 -0.43140 -0.40749 -0.40070 -0.38698 -0.38228 -0.36930 -0.36508 -0.34888 -0.34010 -0.32984 -0.31768 -0.31316 -0.30548 -0.29795 -0.29484 -0.29255 -0.25643 -0.22359 -0.17092 -0.03651 -0.02464 -0.01697 -0.01328 0.06029 0.06784 0.07783 0.08914 0.10196 0.10589 0.10949 0.11642 0.12058 0.13011 0.13703 0.14126 0.14402 0.15322 0.16340 0.17217 0.18305 0.18858 0.19401 0.19827 0.20896 0.22316 0.23525 0.24523 0.24687 0.26128 0.26549 0.28640 0.29207 0.29496 0.30310 0.31326 0.31514 0.33498 0.34114 0.34985 0.36443 0.36874 0.37824 0.38423 0.38740 0.40120 0.40747 0.40939 0.41893 0.43001 0.43599 0.44448 0.44834 0.45846 0.47146 0.48995 0.50941 0.51703 0.54501 0.55561 0.61302 0.62089 0.62595 0.63186 0.64502 0.66377 0.67011 0.72296 0.74626 0.78580 0.84056 0.87084 0.88302 0.90421 0.91104 0.94478 0.94740 0.96469 0.98779 1.00375 1.01650 1.03968 1.07634 1.08097 1.08432 1.09859 1.12030 1.14298 1.15807 1.19981 1.21760 1.26729 1.29661 1.31058 1.35352 1.46244 1.49747 1.54904 22.29409 22.43503 22.50991 22.55190 22.56033 22.56636 22.62326 22.63740 22.64054 22.68989 22.77971 31.47919 31.55312 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 N N 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 -0.156379 -0.015694 -0.451831 -0.393268 0.457449 -0.425358 -0.659561 -0.372550 -0.360017 -0.235665 -0.240305 -0.268586 -0.149558 0.247203 0.248332 0.217436 0.225365 0.281364 0.253642 0.241164 0.219127 0.215927 0.227472 0.224045 0.220374 0.221869 0.228003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.156379 -0.015694 0.043703 0.049533 0.457449 0.109648 0.016657 -0.145079 -0.135972 -0.015291 -0.018436 -0.040582 -0.149558 0.00000 9.54498545e-01 1.16103948e+00 4.07092759e-01 1.77796542e+02 -6.66616255e+00 1.37316000e+02 1.00029970e+01 9.68690027e+00 7.77121759e+01 -14.4695 -7.4255 -0.0005 -0.0001 0.0003 5.5426 33.6046 46.7166 60.3779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2394 46.4416 60.3718 90.4721 115.6461 155.8423 186.7742 213.9200 272.4034 286.8876 368.0822 385.2434 395.6374 420.9491 465.8336 505.0604 529.6298 571.4408 614.4454 692.1063 728.8729 753.3907 772.5968 788.9037 808.1652 866.1861 894.3526 940.8707 954.8661 974.5474 976.0604 983.7125 1000.1113 1030.9905 1049.3812 1078.2668 1093.7169 1126.5729 1173.4947 1185.7803 1204.5419 1222.4716 1272.5004 1275.8131 1295.7373 1336.8769 1346.4288 1355.5715 1380.4500 1384.3232 1390.6005 1447.7824 1451.5634 1465.2153 1479.2169 1490.5276 1496.2160 1510.9923 1578.1780 1620.4082 2192.1109 2983.9279 2988.7613 3002.2898 3012.5395 3037.0705 3054.7256 3077.1905 3080.0603 3094.1637 3123.6706 3129.5315 3152.5752 3159.2158 3171.2980 4.8231 4.7174 3.6495 2.8578 2.9232 6.0302 2.2966 1.3080 3.9064 2.6675 3.0454 3.5467 3.1271 2.9908 5.3464 2.7952 2.9826 4.2281 6.3673 1.7804 4.2186 1.9109 1.2040 1.1760 1.2562 1.4877 2.3990 4.6906 1.3695 3.7687 1.4495 4.6550 3.1356 2.2316 1.7741 1.9648 1.6966 1.6973 1.0725 1.6880 1.1197 1.8237 1.3709 1.3102 1.1967 1.3424 1.3047 1.3098 5.1062 1.2872 1.7688 1.4823 1.5307 1.0527 1.0601 1.0970 1.8618 1.2965 5.9972 6.0624 12.4119 1.0360 1.0602 1.0599 1.0598 1.1024 1.1013 1.1047 1.0999 1.1007 1.0846 1.0885 1.0918 1.0937 1.1001 0.0031 0.0060 0.0078 0.0138 0.0230 0.0863 0.0472 0.0353 0.1708 0.1294 0.2431 0.3101 0.2884 0.3122 0.6836 0.4201 0.4929 0.8135 1.4164 0.5025 1.3205 0.6390 0.4234 0.4312 0.4834 0.6576 1.1306 2.4465 0.7357 2.1089 0.8136 2.6540 1.8479 1.3976 1.1511 1.3459 1.1958 1.2692 0.8702 1.3984 0.9571 1.6057 1.3079 1.2565 1.1838 1.4135 1.3936 1.4181 5.7330 1.4534 2.0153 1.8306 1.9002 1.3315 1.3667 1.4359 2.4556 1.7440 8.8005 9.3787 35.1411 5.4351 5.5796 5.6286 5.6669 5.9907 6.0551 6.1632 6.1478 6.2088 6.2353 6.2813 6.3933 6.4313 6.5185 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