Gaussian 09 GINC-KIMIK2022 CBGUSER 000228819 EM64L-G09RevD.01 6-Jan-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,11,10,8,4,9,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s8;s7;s9s10;s7;s1s2s6;s9;s4;s4;s6;s8;s10;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4289.inp" -scrdir="/scratch/" chk=000228819.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228819 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 16 16 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 13 29 13 6 24 25 5 6 15 16 7 8 13 17 10 12 9 18 11 14 11 19 20 21 22 23 26 27 28 1.3707 0.9948 1.2075 1.4819 1.0149 1.0178 1.5051 1.5445 1.1088 1.1123 1.4085 1.4027 1.5298 1.1272 1.4048 1.4958 1.4001 1.091 1.4047 1.4942 1.3935 1.0893 1.0879 1.0987 1.0988 1.0985 1.0996 1.0981 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 24 5 5 5 6 6 15 4 4 7 3 3 3 4 4 13 5 5 10 5 5 9 8 8 11 7 7 11 9 9 10 7 7 7 21 21 22 1 1 2 9 9 9 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 29 24 25 25 6 15 16 15 16 16 7 8 8 4 13 17 13 17 17 10 12 12 9 18 18 11 14 14 11 19 19 10 20 20 21 22 23 22 23 23 2 6 6 26 27 28 27 28 28 112.956 111.0655 111.6427 108.0594 111.477 110.4411 110.1464 109.6186 109.9612 105.0005 121.6673 118.4524 119.8802 114.7276 105.7866 108.4397 108.9983 109.9198 108.7651 118.9538 121.6403 119.4059 120.8293 119.4857 119.6846 119.2138 120.771 120.0148 121.0004 119.6046 119.395 120.1217 119.9748 119.9035 111.4206 111.43 112.3995 107.8402 106.711 106.7516 120.639 109.5452 129.8097 111.0395 112.71 111.5145 107.0341 107.2834 106.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 24 24 24 25 25 25 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 3 3 4 4 17 17 5 5 12 12 5 5 5 10 10 10 5 5 18 18 8 8 14 14 8 8 8 11 11 11 7 7 19 19 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 14 14 11 11 11 11 2 6 4 13 17 4 13 17 7 8 7 8 7 8 3 13 17 3 13 17 3 13 17 10 12 10 12 9 18 9 18 1 2 1 2 1 2 11 19 11 19 21 22 23 21 22 23 11 14 11 14 10 20 10 20 26 27 28 26 27 28 9 20 9 20 1.0506 -179.7598 67.7419 -172.0825 -55.5532 -52.9376 67.238 -176.2327 87.6192 -92.2459 -34.5013 145.6336 -150.0296 30.1053 -173.2702 68.3489 -50.771 -50.6765 -169.0574 71.8227 64.2721 -54.1088 -173.2287 179.8047 -0.1947 -0.3321 179.6685 -179.8904 0.3479 0.242 -179.5197 112.4786 -68.429 -123.6672 55.4252 -3.8303 175.2621 0.1679 -179.9261 -179.8328 0.0732 -60.5052 59.9935 179.7734 119.4954 -120.0058 -0.2259 0.0187 179.7859 179.7799 -0.4529 -0.1854 179.8959 -179.9544 0.1269 -112.8525 7.2288 127.5574 66.9129 -173.0059 -52.6773 0.0918 -179.9894 -179.8144 0.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6166 LenP2D= 20952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.59D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00305 0.00451 0.00467 0.00751 0.00819 0.01270 0.01489 0.01548 0.01715 0.01986 0.02019 0.02049 0.02089 0.02096 0.02114 0.02121 0.03931 0.04311 0.04690 0.04715 0.05172 0.05990 0.07086 0.07168 0.07218 0.07234 0.09205 0.12915 0.13628 0.14630 0.15307 0.15791 0.15975 0.15982 0.16000 0.16002 0.16008 0.16028 0.16037 0.16207 0.16862 0.17594 0.19503 0.22325 0.22553 0.23774 0.24254 0.24780 0.24964 0.25092 0.25194 0.27547 0.30928 0.32073 0.32254 0.32519 0.32886 0.33020 0.33728 0.33790 0.33816 0.33834 0.33881 0.34135 0.34236 0.34743 0.34898 0.35059 0.36023 0.41410 0.41454 0.43790 0.44327 0.45064 0.45320 0.45651 0.47537 0.49272 0.51083 0.85645 RFO step: Lambda=-1.24447818D-07. 1 2 0.00060436 0.00000021 0.00000025 0.00000018 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 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 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 2.62999 1.88361 2.36703 2.77826 1.93310 1.93704 2.87433 2.98850 2.09182 2.09119 2.69735 2.68130 2.88289 2.08364 2.67839 2.87400 2.67450 2.07564 2.67872 2.87159 2.66597 2.07322 2.07347 2.09073 2.09279 2.08498 2.09195 2.08567 2.08977 1.91117 2.00093 1.98247 1.98318 2.00874 1.93738 1.92604 1.84847 1.86201 1.87439 2.12287 2.07824 2.08190 1.98899 1.86952 1.90844 1.89886 1.90788 1.88739 2.06419 2.12721 2.09173 2.13710 2.06906 2.07702 2.05449 2.11682 2.11178 2.12495 2.07526 2.08297 2.10373 2.08922 2.09023 1.95626 1.95117 1.93393 1.86809 1.87413 1.87612 2.14097 1.96231 2.17972 1.94193 1.94602 1.94485 1.87682 1.86770 1.88292 -0.03893 3.08254 1.09240 -3.08970 -1.04837 -1.22818 0.87290 2.91423 1.46016 -1.66131 -0.63888 2.52283 -2.71488 0.44683 3.13394 1.04939 -1.00816 -1.00203 -3.08659 1.13905 0.99117 -1.09339 3.13225 -3.11776 0.03465 0.00368 -3.12710 3.11709 -0.02704 -0.00487 3.13419 2.27616 -0.88608 -1.84945 1.27149 0.22102 -2.94122 0.00120 -3.14026 3.13220 -0.00926 -1.05883 1.03869 3.13108 2.09375 -2.09191 0.00047 0.00102 3.12803 -3.13803 -0.01102 0.00395 3.14110 -3.12311 0.01405 -1.93087 0.16439 2.26941 1.19566 -2.99227 -0.88725 -0.00513 3.14090 3.13633 -0.00082 -0.00013 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00010 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00010 0.00003 0.00002 0.00003 0.00006 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00001 0.00001 -0.00004 -0.00010 -0.00008 0.00000 -0.00014 -0.00001 0.00003 0.00002 -0.00001 -0.00013 -0.00005 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00012 0.00009 0.00019 -0.00014 0.00004 0.00003 0.00014 0.00004 -0.00011 -0.00001 0.00000 0.00001 0.00002 -0.00007 -0.00020 0.00010 0.00002 0.00016 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00004 -0.00006 0.00004 0.00004 -0.00003 -0.00002 -0.00007 0.00012 -0.00006 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00005 0.00043 0.00004 0.00112 0.00120 0.00124 0.00061 0.00069 0.00073 -0.00021 -0.00018 -0.00033 -0.00029 -0.00023 -0.00019 -0.00007 -0.00006 -0.00031 0.00000 0.00001 -0.00025 -0.00005 -0.00004 -0.00029 -0.00003 0.00005 -0.00006 0.00002 0.00004 0.00016 0.00008 0.00020 -0.00037 -0.00076 -0.00033 -0.00073 -0.00017 -0.00057 -0.00001 -0.00003 -0.00008 -0.00011 -0.00003 0.00001 -0.00003 0.00005 0.00009 0.00005 -0.00003 -0.00003 -0.00015 -0.00016 -0.00004 0.00001 -0.00003 0.00002 -0.00050 -0.00047 -0.00050 -0.00051 -0.00048 -0.00051 0.00006 0.00001 0.00008 0.00003 -0.00010 -0.00005 -0.00002 0.00008 0.00005 0.00007 0.00002 -0.00026 -0.00002 0.00003 0.00000 0.00002 0.00027 0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00006 0.00001 0.00003 0.00004 0.00004 0.00001 0.00005 -0.00003 0.00004 -0.00001 -0.00017 -0.00006 0.00002 -0.00008 0.00033 -0.00003 -0.00005 0.00005 0.00000 0.00012 -0.00017 -0.00007 0.00027 -0.00006 -0.00011 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00010 0.00017 0.00000 -0.00002 0.00000 -0.00004 0.00020 -0.00022 0.00001 0.00002 0.00003 0.00002 -0.00007 0.00000 0.00001 0.00052 0.00030 -0.00014 0.00016 -0.00010 -0.00013 0.00017 -0.00009 0.00006 0.00049 0.00033 0.00076 0.00039 0.00082 -0.00011 -0.00016 -0.00016 -0.00035 -0.00040 -0.00040 -0.00027 -0.00032 -0.00032 0.00034 -0.00004 -0.00009 -0.00046 -0.00040 -0.00044 0.00001 -0.00002 0.00084 0.00062 0.00105 0.00082 0.00107 0.00085 0.00011 0.00001 0.00047 0.00038 -0.00073 -0.00071 -0.00065 -0.00111 -0.00110 -0.00103 0.00004 0.00007 0.00008 0.00011 -0.00003 0.00000 -0.00006 -0.00003 0.00135 0.00129 0.00133 0.00138 0.00132 0.00137 -0.00005 -0.00008 0.00005 0.00002 -0.00025 -0.00004 -0.00001 0.00005 -0.00006 -0.00002 0.00002 -0.00041 -0.00002 0.00006 0.00002 0.00001 0.00014 0.00000 0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00004 0.00001 0.00002 0.00003 0.00003 0.00001 0.00010 0.00009 0.00013 0.00017 -0.00030 -0.00002 0.00005 0.00006 0.00037 -0.00014 -0.00006 0.00005 0.00001 0.00014 -0.00024 -0.00028 0.00037 -0.00004 0.00005 0.00004 -0.00002 -0.00002 -0.00006 0.00003 0.00003 0.00007 -0.00005 -0.00003 -0.00004 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00007 0.00011 0.00003 0.00002 -0.00004 -0.00006 0.00013 -0.00010 -0.00004 0.00001 0.00007 0.00002 -0.00007 0.00000 -0.00004 0.00095 0.00034 0.00097 0.00136 0.00114 0.00048 0.00086 0.00065 -0.00015 0.00031 0.00000 0.00046 0.00016 0.00062 -0.00018 -0.00022 -0.00047 -0.00035 -0.00039 -0.00064 -0.00032 -0.00036 -0.00061 0.00031 0.00001 -0.00015 -0.00044 -0.00036 -0.00027 0.00009 0.00018 0.00047 -0.00014 0.00071 0.00009 0.00090 0.00028 0.00010 -0.00002 0.00039 0.00027 -0.00076 -0.00070 -0.00069 -0.00106 -0.00101 -0.00099 0.00002 0.00004 -0.00007 -0.00005 -0.00007 0.00001 -0.00009 -0.00001 0.00085 0.00082 0.00083 0.00088 0.00084 0.00085 0.00001 -0.00007 0.00013 0.00005 2.62974 1.88357 2.36703 2.77830 1.93305 1.93703 2.87435 2.98810 2.09180 2.09124 2.69737 2.68131 2.88303 2.08364 2.67841 2.87395 2.67451 2.07563 2.67874 2.87155 2.66600 2.07322 2.07347 2.09076 2.09280 2.08501 2.09198 2.08570 2.08979 1.91127 2.00102 1.98260 1.98336 2.00844 1.93736 1.92608 1.84853 1.86238 1.87425 2.12281 2.07829 2.08191 1.98913 1.86928 1.90817 1.89923 1.90784 1.88743 2.06423 2.12719 2.09172 2.13704 2.06909 2.07706 2.05456 2.11678 2.11176 2.12491 2.07531 2.08296 2.10370 2.08924 2.09023 1.95619 1.95128 1.93396 1.86810 1.87410 1.87606 2.14110 1.96221 2.17968 1.94194 1.94609 1.94487 1.87675 1.86771 1.88288 -0.03798 3.08288 1.09338 -3.08834 -1.04723 -1.22770 0.87377 2.91488 1.46001 -1.66100 -0.63887 2.52330 -2.71471 0.44745 3.13377 1.04917 -1.00863 -1.00238 -3.08698 1.13840 0.99085 -1.09375 3.13164 -3.11745 0.03467 0.00353 -3.12754 3.11673 -0.02731 -0.00478 3.13437 2.27664 -0.88623 -1.84874 1.27158 0.22192 -2.94094 0.00130 -3.14028 3.13259 -0.00899 -1.05959 1.03799 3.13039 2.09269 -2.09292 -0.00051 0.00104 3.12807 -3.13810 -0.01107 0.00388 3.14111 -3.12320 0.01404 -1.93002 0.16521 2.27024 1.19654 -2.99143 -0.88639 -0.00512 3.14083 3.13646 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000021 0.002811 0.000604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.932633e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 13 29 13 6 24 25 5 6 15 16 7 8 13 17 10 12 9 18 11 14 11 19 20 21 22 23 26 27 28 1.3917 0.9968 1.2526 1.4702 1.023 1.025 1.521 1.5814 1.1069 1.1066 1.4274 1.4189 1.5256 1.1026 1.4173 1.5209 1.4153 1.0984 1.4175 1.5196 1.4108 1.0971 1.0972 1.1064 1.1075 1.1033 1.107 1.1037 1.1059 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 13 6 6 24 5 5 5 6 6 15 4 4 7 3 3 3 4 4 13 5 5 10 5 5 9 8 8 11 7 7 11 9 9 10 7 7 7 21 21 22 1 1 2 9 9 9 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 29 24 25 25 6 15 16 15 16 16 7 8 8 4 13 17 13 17 17 10 12 12 9 18 18 11 14 14 11 19 19 10 20 20 21 22 23 22 23 23 2 6 6 26 27 28 27 28 28 109.5021 114.6449 113.5872 113.6281 115.0923 111.0038 110.3538 105.9095 106.6851 107.3945 121.6316 119.0745 119.2841 113.9608 107.1155 109.3457 108.7965 109.3135 108.1392 118.2693 121.8803 119.8476 122.4468 118.5485 119.0046 117.7134 121.285 120.9963 121.7509 118.9039 119.3452 120.5346 119.7033 119.7616 112.0855 111.794 110.8058 107.0335 107.38 107.4937 122.6683 112.4318 124.8888 111.2646 111.4987 111.4315 107.5341 107.0115 107.8835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 29 29 24 24 24 25 25 25 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 3 3 4 4 17 17 5 5 12 12 5 5 5 10 10 10 5 5 18 18 8 8 14 14 8 8 8 11 11 11 7 7 19 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 13 13 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 14 14 11 11 11 2 6 4 13 17 4 13 17 7 8 7 8 7 8 3 13 17 3 13 17 3 13 17 10 12 10 12 9 18 9 18 1 2 1 2 1 2 11 19 11 19 21 22 23 21 22 23 11 14 11 14 10 20 10 20 26 27 28 26 27 28 9 20 9 -2.2308 176.6163 62.5901 -177.0267 -60.0672 -70.3695 50.0138 166.9733 83.661 -95.1863 -36.605 144.5477 -155.5511 25.6016 179.5616 60.1255 -57.7635 -57.4123 -176.8485 65.2626 56.7897 -62.6465 179.4645 -178.6344 1.9855 0.2106 -179.1695 178.5959 -1.5494 -0.2788 179.5758 130.4145 -50.7687 -105.9658 72.8509 12.6637 -168.5195 0.0688 -179.9239 179.4619 -0.5308 -60.6665 59.5127 179.3976 119.963 -119.8578 0.0271 0.0583 179.2228 -179.7957 -0.6313 0.2261 179.9719 -178.9409 0.8049 -110.6307 9.4186 130.0274 68.5064 -171.4443 -50.8355 -0.294 179.9603 179.6987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,12,11,10,8,4,9,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s8;s7;s9s10;s7;s1s2s6;s9;s4;s4;s6;s8;s10;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241391 0.000000 3.290883 3.040440 0.000000 3.478312 3.054156 2.548835 0.000000 3.608987 3.624100 3.858992 1.505094 0.000000 2.371086 2.482726 1.481918 1.544534 2.520545 0.000000 4.355346 4.881971 4.645813 2.544632 1.408525 3.355019 0.000000 3.732185 3.448117 4.704180 2.498948 1.402747 3.350727 2.433164 0.000000 4.557122 4.608300 6.003629 3.798581 2.437445 4.583358 2.822069 1.400135 0.000000 5.072367 5.751617 5.954354 3.819505 2.423499 4.580030 1.404837 2.787483 2.424872 0.000000 5.165018 5.645554 6.532151 4.309239 2.804707 5.084564 2.435601 2.419408 1.404732 1.393548 0.000000 4.962927 5.652072 4.546285 2.983377 2.536126 3.570657 1.495825 3.816121 4.317608 2.504915 3.794807 0.000000 1.370658 1.207536 2.402073 2.502865 3.047263 1.529817 4.108412 3.238821 4.386419 5.054549 5.175013 4.722906 0.000000 5.312925 5.136968 7.087115 5.013288 3.808698 5.716332 4.316225 2.516653 1.494173 3.791675 2.511110 5.811672 5.196773 0.000000 4.389531 4.050817 2.748775 1.108774 2.158781 2.182880 2.718451 3.357489 4.542856 4.086462 4.826201 2.647934 3.461361 5.842989 0.000000 3.913666 2.785027 2.855828 1.112297 2.157709 2.189925 3.406028 2.630379 4.008478 4.545874 4.788641 3.991739 2.698075 4.993624 1.762101 0.000000 2.362977 3.328383 2.126860 2.200602 2.712198 1.127246 3.085111 3.696785 4.711162 4.242620 4.930835 3.065345 2.172675 5.949948 2.611012 3.121705 0.000000 3.674300 2.792835 4.594414 2.682949 2.159720 3.407854 3.419082 1.090963 2.159511 3.878436 3.409039 4.693128 2.965725 2.725645 3.656538 2.400885 4.020673 0.000000 5.880151 6.753076 6.703971 4.701980 3.411794 5.389715 2.161510 3.876771 3.408350 1.089306 2.149119 2.700972 5.973216 4.658982 4.805444 5.504122 4.894351 4.967723 0.000000 6.019189 6.588684 7.594819 5.397112 3.892585 6.136411 3.418088 3.407373 2.164211 2.153390 1.087892 4.657806 6.150130 2.718493 5.894250 5.853584 5.926297 4.310569 2.470575 0.000000 4.411377 5.344733 3.905339 2.967193 2.867884 3.060245 2.155243 4.184691 4.833789 3.235482 4.443542 1.098703 4.287820 6.303789 2.693626 4.065002 2.320192 4.947216 3.461439 5.330924 0.000000 5.580799 5.915888 4.531478 2.957906 2.864757 3.794329 2.155435 4.185686 4.837418 3.238649 4.447375 1.098804 5.095184 6.307436 2.258570 3.821844 3.527815 4.949424 3.465882 5.335483 1.776017 0.000000 5.775486 6.659394 5.560924 4.071725 3.456166 4.599527 2.167114 4.600245 4.829606 2.612493 4.004813 1.098467 5.696598 6.294373 3.717522 5.065637 3.963481 5.567153 2.340831 4.671146 1.762909 1.763453 0.000000 4.087629 4.016199 1.014903 2.841233 4.162740 2.075403 4.717235 5.215712 6.482470 6.086384 6.846774 4.302799 3.308572 7.681996 2.636147 3.288513 2.397739 5.248494 6.721821 7.909873 3.619477 4.144870 5.259312 0.000000 3.810678 2.901976 1.017777 2.744133 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.13233 0.85939 0.95356 0.87490 1.25318 1.10852 1.10125 0.50442 0.31655 0.30134 1.13245 0.85922 0.97343 0.82908 1.03141 1.16612 1.21602 0.36372 0.27961 0.36549 1.15937 0.83103 0.84199 0.78487 1.00280 0.97367 1.09060 0.30699 0.18441 0.36061 1.17424 0.81408 0.71858 0.71907 0.87309 0.93077 0.88529 0.11938 0.24348 0.15224 1.17434 0.81385 0.75313 0.39357 0.88441 0.91555 0.80886 -0.11094 -0.13055 0.08995 1.17438 0.81407 0.73515 0.58745 0.81004 0.85361 0.92494 0.03871 0.14572 0.14088 1.17434 0.81388 0.75403 0.39036 0.90503 0.89047 0.80931 -0.08402 -0.08637 0.12618 1.17434 0.81388 0.75012 0.56372 0.90954 0.91834 0.81027 0.19053 0.23151 0.26711 1.17437 0.81400 0.75869 0.35698 0.90541 0.89682 0.79512 -0.16660 -0.12128 0.11041 1.17437 0.81399 0.75366 0.52491 0.90583 0.92088 0.80200 0.12125 0.16887 0.24073 1.17435 0.81403 0.75070 0.54513 0.91598 0.91150 0.80669 0.19342 0.06750 0.20558 1.17416 0.81425 0.72340 0.72566 0.93235 0.89259 0.92445 0.26438 0.17082 0.22978 1.17463 0.81382 0.81512 0.20625 0.71635 0.94008 0.79355 0.16445 0.11539 0.06617 1.17416 0.81429 0.72444 0.72311 0.93152 0.89122 0.92770 0.24432 0.16967 0.23166 0.51263 0.27185 0.50937 0.24954 0.50474 0.23202 0.51851 0.21395 0.52102 0.24606 0.52038 0.24428 0.51383 0.25629 0.51242 0.25948 0.51397 0.24885 0.50946 0.22083 0.50622 0.22202 0.51074 0.25793 0.51382 0.25605 0.51156 0.26173 0.47296 0.15420 -1.1501 -1.4879 0.1372 1.8856 -86.0516 -74.7555 -83.7374 -6.3467 4.5620 -4.6662 -4.5368 6.7593 -2.2225 -6.3467 4.5620 -4.6662 -42.0519 1.7132 5.9715 2.1239 -7.0747 9.0978 8.1418 10.8691 -14.7708 -21.6159 -2418.0596 -1217.3153 -360.1816 -1.0758 129.4546 34.7973 -67.6115 26.6923 -52.4514 -562.7802 -439.9597 -235.3878 -45.7121 -13.5673 31.8140 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,11,10,8,4,9,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s8;s7;s9s10;s7;s1s2s6;s9;s4;s4;s6;s8;s10;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321165 0.000000 3.488471 2.890988 0.000000 3.397203 3.156110 2.559466 0.000000 3.422266 3.765040 3.921224 1.521029 0.000000 2.425817 2.466231 1.470189 1.581447 2.618145 0.000000 4.058397 4.973781 4.748022 2.574531 1.427377 3.433527 0.000000 3.627626 3.690378 4.767357 2.534611 1.418882 3.494471 2.455997 0.000000 4.395510 4.831307 6.096488 3.857336 2.484158 4.743298 2.876844 1.415286 0.000000 4.733899 5.851674 6.063754 3.854436 2.441841 4.675098 1.417341 2.792709 2.455942 0.000000 4.884403 5.800283 6.635868 4.356417 2.836338 5.213724 2.470535 2.424531 1.417519 1.410768 0.000000 4.684003 5.707949 4.681691 3.028657 2.577488 3.622392 1.520856 3.866397 4.397265 2.543126 3.853677 0.000000 1.391732 1.252580 2.410173 2.526465 3.064156 1.525561 4.060066 3.348102 4.471986 5.005285 5.181487 4.653842 0.000000 5.255947 5.416942 7.183145 5.089008 3.876188 5.905294 4.396327 2.558474 1.519580 3.853079 2.556768 5.916648 5.348531 0.000000 4.286350 4.124934 2.749121 1.106943 2.178492 2.164723 2.763717 3.389911 4.608980 4.142873 4.890154 2.707774 3.454932 5.921537 0.000000 3.866243 2.907934 2.756760 1.106608 2.170020 2.174964 3.449004 2.651396 4.054893 4.591506 4.837553 4.055934 2.741907 5.047811 1.783901 0.000000 2.425287 3.308684 2.109793 2.206846 2.857478 1.102617 3.209433 3.916982 4.977308 4.417135 5.164151 3.097674 2.142538 6.257824 2.519812 3.088256 0.000000 3.714834 3.125482 4.626878 2.707761 2.170081 3.555996 3.444304 1.098379 2.171862 3.891047 3.421321 4.744261 3.165711 2.757798 3.669186 2.392937 4.234587 0.000000 5.509567 6.830372 6.828701 4.740991 3.435278 5.474661 2.171553 3.889786 3.444114 1.097100 2.170464 2.728236 5.899709 4.725849 4.869101 5.559191 5.047851 4.988130 0.000000 5.735193 6.749941 7.709484 5.453626 3.933488 6.273738 3.457263 3.424554 2.180518 2.175077 1.097233 4.717999 6.160458 2.765982 5.968206 5.914418 6.173283 4.335422 2.493087 0.000000 4.155463 5.342632 4.061397 3.010107 2.922756 3.096636 2.191425 4.257204 4.934733 3.286728 4.519619 1.106365 4.189535 6.433481 2.738086 4.109603 2.324718 5.022294 3.499937 5.408678 0.000000 5.368944 6.018996 4.656184 3.017828 2.911325 3.842476 2.188635 4.240531 4.920093 3.283805 4.511548 1.107459 5.072898 6.411040 2.335795 3.917977 3.506190 5.001496 3.502480 5.401800 1.779983 0.000000 5.448403 6.697178 5.716193 4.117036 3.484790 4.653652 2.173105 4.628976 4.882043 2.625634 4.035556 1.103325 5.605315 6.373094 3.788662 5.131492 4.011626 5.600939 2.342858 4.700561 1.780624 1.782805 0.000000 4.332011 3.886212 1.022955 2.856983 4.275102 2.112381 4.920665 5.304915 6.628605 6.308395 7.040371 4.569136 3.346675 7.812945 2.628672 3.143616 2.469454 5.266943 6.980626 8.121711 3.944619 4.355590 5.569549 0.000000 3.861319 2.585122 1.025039 2.902118 4.296192 2.101951 5.334156 4.908215 6.286102 6.607917 7.014068 5.456102 2.583351 7.214491 3.219568 2.690773 2.985284 4.538222 7.463001 8.089070 4.950419 5.371487 6.527538 1.713964 0.000000 6.288963 6.329404 7.952610 5.705756 4.479791 6.709470 4.900295 3.234328 2.180546 4.249409 2.941138 6.388547 6.289089 1.107013 6.423699 5.602469 7.082356 3.434736 5.025356 2.938562 7.044277 6.773496 6.775911 8.509227 7.960303 0.000000 5.114680 4.868065 6.922366 5.042513 4.087880 5.769980 4.909111 2.671548 2.180948 4.634333 3.470276 6.410700 5.045666 1.103691 5.966139 4.797651 6.284706 2.412488 5.598252 3.828998 6.823373 6.839127 7.008513 7.628699 6.807479 1.783200 0.000000 5.421855 5.890541 7.794988 5.835743 4.569613 6.462939 4.916889 3.345476 2.181761 4.183016 2.828083 6.410247 5.769902 1.105860 6.700722 5.900462 6.699107 3.613647 4.918867 2.722558 6.862051 7.042919 6.756988 8.471978 7.878851 1.778965 1.786244 0.000000 0.996763 2.403663 4.243694 4.159959 4.070079 3.291960 4.776882 3.948807 4.554558 5.267608 5.174839 5.560107 1.963844 5.144659 5.131791 4.458158 3.412506 3.887161 6.068471 5.923830 5.099349 6.268863 6.285790 5.160347 4.443693 6.226789 4.893219 5.184141 0.000000 0.9439075 0.4958476 0.3819164 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6157 LenP2D= 20849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.09D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.215398452651 -632.265081947669 -0.049683495018 -632.463926681281 -0.198844733612 -631.673885757808 0.790040923473 -632.461588643487 -0.787702885679 -632.550066809582 -0.088478166095 -632.550708508390 -0.000641698808 -632.550885100626 -0.000176592236 -632.550907658699 -0.000022558073 -632.550910592991 -0.000002934291 -632.550905065129 0.000005527862 -632.550905339332 -0.000000274204 -632.550905294769 0.000000044563 -632.550905435576 -0.000000140807 -632.550905447291 -0.000000011715 -632.550905447774 -0.000000000483 -632.550905447855 -0.000000000081 -632.550905447878 -0.000000000023 -632.550905448 18 6.300930617093e+02 -3.267671964213e+03 1.108911415050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.52492658e-01 -5.85373228e-01 5.39605216e-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 8 8 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 1 -0.005163834 -0.002950104 -0.028987143 0.015352937 0.041844801 0.053617095 -0.003274133 0.000141396 -0.002303374 -0.001537334 -0.005947980 0.011540896 0.003900638 0.000826224 0.008351614 0.006594395 -0.005074331 -0.004827252 -0.003946042 -0.003882044 -0.004023312 -0.001369097 0.001398871 -0.000229524 -0.001527861 0.006659173 -0.000256047 -0.002605815 -0.003958403 -0.002639119 -0.003925547 0.002023170 -0.000896293 0.002584857 -0.009467135 -0.001762922 -0.013546704 -0.038560154 -0.040634099 -0.003763013 0.011051737 0.002209798 0.002548205 -0.000220246 -0.003933971 0.001792271 0.001026876 -0.004695364 0.005195966 0.009154651 0.012155721 0.001909683 0.002415127 0.002537007 -0.002078642 -0.004124592 -0.002136570 -0.005601966 0.002134437 -0.001548302 0.005284104 -0.001634089 -0.001817141 0.003063629 -0.003493980 0.003874606 -0.003481535 -0.000149407 -0.001540095 0.002165062 -0.012673736 -0.003844545 0.004182216 0.008998190 0.007066501 -0.004385040 0.000857179 0.002640697 0.003476254 0.001229960 0.001671418 -0.002778031 0.001799533 -0.003637029 0.000934375 0.000574876 0.004046749 0.053617095 0.011088586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.561361032235 -632.561426236936 -0.000065204702 -632.561424836822 0.000001400114 -632.561534820247 -0.000109983425 -632.561534717845 0.000000102402 -632.561535051654 -0.000000333809 -632.561535097486 -0.000000045832 -632.561535124131 -0.000000026645 -632.561535124557 -0.000000000426 -632.561535124647 -0.000000000090 -632.561535124663 -0.000000000016 -632.561535125 11 6.294170375118e+02 -3.248964573821e+03 1.099984536310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813599 -18.768254 -13.981707 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0.518347 0.531201 0.543821 0.565891 0.575587 0.600527 0.609861 0.639855 0.643252 0.657824 0.683482 0.725649 0.746905 0.750854 0.766230 0.786102 0.803998 0.817663 0.832047 0.849942 0.889253 0.908705 0.921763 0.943980 0.970062 0.983465 0.990706 0.998692 1.006586 1.047188 1.068613 1.070393 1.080552 1.092433 1.114398 1.130983 1.167781 1.203581 1.210844 1.244729 1.271030 1.292822 1.336493 1.361525 1.457263 1.501630 1.646591 1.727824 22.313962 22.416147 22.548237 22.591887 22.608182 22.632271 22.649213 22.666938 22.704659 22.718736 22.811196 31.476094 41.467448 41.541407 29.115707 29.117085 22.049126 15.956852 15.958858 15.955418 15.956261 15.954872 15.955938 15.954627 15.954911 15.953645 15.955866 15.956105 2.512604 2.847044 1.767878 1.484178 1.501501 1.537012 1.692699 1.389359 1.595603 1.536407 1.715495 1.451662 1.489868 1.267514 1.150967 1.241464 1.342358 2.197963 1.460572 1.502715 1.418523 1.101313 0.958303 1.388928 1.210321 1.380727 1.461630 1.555657 1.479604 1.428295 1.119314 1.507517 1.373346 2.358623 2.380304 1.206824 1.242267 1.656887 2.308952 1.426239 1.437235 1.566057 1.204113 1.227555 1.396822 1.261955 1.078514 1.236356 1.559989 1.394166 1.110133 1.345576 1.167452 1.117099 1.148192 1.511414 1.368301 1.260345 1.065298 1.416818 1.558801 1.378717 1.197031 1.190755 1.317234 1.479746 1.596306 1.573760 1.367087 1.373175 1.622168 1.470480 1.444771 1.535871 1.833544 1.605914 1.791290 1.645304 2.150716 2.016959 2.286639 2.158569 2.292404 1.755307 1.827313 1.603642 1.898156 1.882618 2.055390 1.737079 2.332184 2.760433 2.235876 2.252077 2.090506 1.775003 1.866909 1.979733 2.514104 2.682040 2.327689 3.223730 2.433366 2.104513 2.319204 2.407409 2.315992 2.111162 2.434338 2.385294 3.002677 2.699579 2.649625 2.626277 3.032950 2.944305 2.992140 2.844238 2.981996 2.809187 3.113170 2.812096 2.710915 2.939955 2.723239 2.672977 2.868195 2.728845 2.696228 2.836671 2.719125 2.651551 2.857749 2.889214 2.862731 2.685793 2.725131 2.990123 2.973971 3.201149 4.813370 5.170275 57.412816 57.405384 57.416123 57.408700 57.393983 57.396328 57.390833 57.393418 57.391882 57.395747 57.385400 80.073077 105.853017 105.841223 6.294170375118D+02 PT5114.900S Sat Jan 6 09:36:42 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 H -0.405441 -0.216555 -0.536336 -0.630218 0.407833 -0.224954 0.306772 -0.629365 0.476077 -0.426476 -0.384886 -0.851835 0.194199 -0.832085 0.215521 0.241087 0.263243 0.267537 0.232921 0.235339 0.229877 0.228101 0.237176 0.269710 0.271759 0.231334 0.230121 0.226707 0.372837 0.00000 -9.90936 -9.90886 -9.90816 -9.90485 -9.89757 -9.89610 -9.89452 -9.89330 -9.88878 -1.01952 -0.93865 -0.81723 -0.77755 -0.71620 -0.69705 -0.65767 -0.64821 -0.61171 -0.58630 -0.54369 -0.53123 -0.50092 -0.48176 -0.43400 -0.43035 -0.42367 -0.41787 -0.40008 -0.39249 -0.37668 -0.37153 -0.36604 -0.36199 -0.35525 -0.34964 -0.34551 -0.33530 -0.32732 -0.31662 -0.29712 -0.29122 -0.28764 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41.54141 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81360 -18.76825 -13.98171 -10.03755 -9.95174 -9.90936 -9.90886 -9.90816 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0.26074 0.51132 0.26147 0.50875 0.26614 0.47270 0.15055 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 O O 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 H -0.399936 -0.246382 -0.569612 -0.597478 0.405445 -0.197660 0.297484 -0.613343 0.453905 -0.408664 -0.378167 -0.836183 0.194914 -0.817089 0.207775 0.231010 0.256345 0.250900 0.225371 0.228393 0.229608 0.226326 0.232793 0.273081 0.290462 0.231638 0.227208 0.225105 0.376749 0.00000 -4.96090935e-01 -4.84404569e-01 8.34637166e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2609 -1.2312 0.2121 1.7751 -86.5150 -75.7059 -83.0528 -7.1370 5.1233 -3.9291 -4.7571 6.0520 -1.2949 -7.1370 5.1233 -3.9291 -41.4155 2.6825 9.0527 -4.0319 -7.3261 12.0817 9.6830 13.7844 -9.3972 -19.5443 -2465.9092 -1212.8696 -395.2486 11.3519 131.5040 46.0942 -69.2737 16.8351 -61.4391 -590.8842 -447.1149 -236.9098 -39.6371 -1.1095 40.8286 0 -632.5615351 6.992E-9 3.927E-5 -3.5368099,4.4995008,-0.9626909,-5.3061778,3.8090495,-2.9211915 C01 [X(C11H15N1O2)] -0.4960909 -0.4844046 0.0834637 @ -0.000011010 -0.000006518 0.000132229 -0.000017033 0.000002060 0.000047831 0.000015779 0.000001252 -0.000003158 0.000098841 -0.000011257 -0.000076870 0.000007386 0.000006435 0.000003692 -0.000159262 -0.000026544 0.000078734 0.000011515 -0.000011828 -0.000000023 0.000010918 0.000014668 0.000013679 -0.000003255 0.000001890 -0.000003295 -0.000001331 -0.000021951 -0.000014174 -0.000016486 0.000028289 -0.000001499 -0.000011368 0.000027348 0.000023396 0.000053625 0.000032093 -0.000223258 0.000015175 -0.000025629 -0.000014569 0.000002029 0.000009518 0.000012216 -0.000007715 -0.000010609 0.000036411 0.000015465 -0.000017935 0.000008181 0.000005437 0.000005344 -0.000001671 -0.000008479 0.000002586 0.000006669 -0.000001990 0.000001173 0.000005399 0.000001431 0.000001983 -0.000013683 0.000004415 -0.000008224 0.000001825 -0.000010988 -0.000012668 0.000009900 -0.000009328 0.000019266 -0.000026466 -0.000001346 -0.000005565 -0.000013754 0.000004593 0.000009313 0.000020119 0.000007685 0.000018924 0.000000879 -0.000004613 0.000005544 0.000000544 0.000009908 -0.000028960 -0.000009282 178.12319999999994 AuxInfo=1/0/N:14,12,11,10,8,4,9,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s8;s7;s9s10;s7;s1s2s6;s9;s4;s4;s6;s8;s10;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000228819 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,11,10,8,4,9,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s8;s7;s9s10;s7;s1s2s6;s9;s4;s4;s6;s8;s10;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5613.inp" -scrdir="/scratch/" chk=000228819-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228819 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 16 16 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000210 0.000058 0.141386 0.032013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.0015304772 170 396 170 52 52 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,11,10,8,4,9,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s8;s7;s9s10;s7;s1s2s6;s9;s4;s4;s6;s8;s10;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321165 0.000000 3.488471 2.890987 0.000000 3.397203 3.156110 2.559466 0.000000 3.422265 3.765040 3.921223 1.521029 0.000000 2.425817 2.466230 1.470189 1.581448 2.618145 0.000000 4.058397 4.973781 4.748021 2.574530 1.427377 3.433527 0.000000 3.627626 3.690379 4.767357 2.534611 1.418882 3.494472 2.455997 0.000000 4.395510 4.831307 6.096488 3.857336 2.484158 4.743298 2.876844 1.415286 0.000000 4.733898 5.851674 6.063753 3.854436 2.441840 4.675098 1.417340 2.792708 2.455941 0.000000 4.884402 5.800283 6.635868 4.356417 2.836337 5.213724 2.470535 2.424531 1.417519 1.410768 0.000000 4.684003 5.707949 4.681690 3.028657 2.577488 3.622392 1.520856 3.866397 4.397264 2.543125 3.853676 0.000000 1.391732 1.252580 2.410173 2.526465 3.064156 1.525560 4.060065 3.348102 4.471985 5.005284 5.181487 4.653842 0.000000 5.255948 5.416942 7.183145 5.089008 3.876188 5.905294 4.396327 2.558475 1.519580 3.853079 2.556768 5.916648 5.348531 0.000000 4.286350 4.124933 2.749120 1.106943 2.178492 2.164723 2.763718 3.389911 4.608980 4.142873 4.890155 2.707774 3.454932 5.921538 0.000000 3.866242 2.907934 2.756760 1.106609 2.170020 2.174964 3.449004 2.651396 4.054893 4.591505 4.837552 4.055934 2.741906 5.047811 1.783902 0.000000 2.425287 3.308683 2.109792 2.206846 2.857478 1.102617 3.209433 3.916982 4.977308 4.417135 5.164150 3.097675 2.142538 6.257825 2.519812 3.088257 0.000000 3.714834 3.125482 4.626878 2.707761 2.170081 3.555996 3.444303 1.098379 2.171861 3.891046 3.421321 4.744260 3.165711 2.757798 3.669186 2.392936 4.234587 0.000000 5.509567 6.830372 6.828701 4.740991 3.435277 5.474661 2.171553 3.889785 3.444113 1.097101 2.170464 2.728236 5.899709 4.725848 4.869101 5.559191 5.047851 4.988130 0.000000 5.735194 6.749941 7.709483 5.453626 3.933488 6.273739 3.457263 3.424554 2.180517 2.175077 1.097233 4.717999 6.160458 2.765982 5.968206 5.914418 6.173283 4.335421 2.493086 0.000000 4.155464 5.342632 4.061397 3.010107 2.922756 3.096637 2.191425 4.257204 4.934733 3.286727 4.519619 1.106364 4.189536 6.433482 2.738087 4.109604 2.324719 5.022294 3.499937 5.408678 0.000000 5.368944 6.018996 4.656184 3.017829 2.911325 3.842477 2.188635 4.240531 4.920093 3.283805 4.511548 1.107459 5.072898 6.411041 2.335796 3.917978 3.506191 5.001497 3.502480 5.401800 1.779982 0.000000 5.448403 6.697178 5.716193 4.117036 3.484790 4.653652 2.173105 4.628976 4.882042 2.625634 4.035556 1.103326 5.605315 6.373095 3.788663 5.131493 4.011627 5.600939 2.342858 4.700561 1.780624 1.782805 0.000000 4.332011 3.886212 1.022955 2.856983 4.275101 2.112381 4.920665 5.304915 6.628605 6.308394 7.040370 4.569136 3.346675 7.812945 2.628671 3.143616 2.469454 5.266943 6.980626 8.121710 3.944619 4.355590 5.569549 0.000000 3.861319 2.585122 1.025039 2.902118 4.296191 2.101950 5.334156 4.908215 6.286102 6.607916 7.014067 5.456101 2.583351 7.214491 3.219568 2.690773 2.985284 4.538222 7.463001 8.089070 4.950419 5.371487 6.527538 1.713964 0.000000 6.288964 6.329405 7.952610 5.705756 4.479792 6.709471 4.900295 3.234329 2.180547 4.249409 2.941139 6.388547 6.289089 1.107013 6.423700 5.602469 7.082356 3.434736 5.025355 2.938562 7.044278 6.773497 6.775911 8.509227 7.960303 0.000000 5.114679 4.868065 6.922365 5.042512 4.087880 5.769980 4.909111 2.671547 2.180948 4.634332 3.470276 6.410700 5.045665 1.103691 5.966139 4.797651 6.284705 2.412487 5.598251 3.828999 6.823372 6.839127 7.008513 7.628699 6.807478 1.783201 0.000000 5.421855 5.890541 7.794988 5.835743 4.569614 6.462939 4.916889 3.345476 2.181761 4.183016 2.828084 6.410247 5.769901 1.105860 6.700722 5.900462 6.699106 3.613646 4.918866 2.722558 6.862052 7.042920 6.756988 8.471977 7.878850 1.778966 1.786244 0.000000 0.996763 2.403663 4.243693 4.159959 4.070079 3.291960 4.776882 3.948807 4.554558 5.267607 5.174839 5.560106 1.963844 5.144659 5.131791 4.458158 3.412505 3.887161 6.068471 5.923830 5.099350 6.268864 6.285790 5.160347 4.443693 6.226789 4.893219 5.184141 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,11,10,8,4,9,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s8;s7;s9s10;s7;s1s2s6;s9;s4;s4;s6;s8;s10;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9439077 0.4958477 0.3819164 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= 6555 NPrTT= 33235 LenC2= 6157 LenP2D= 20849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.09D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.236064528207 -632.248994747453 -0.012930219246 -632.434928891866 -0.185934144412 -631.711162831016 0.723766060850 -632.491790539104 -0.780627708088 -632.560471381047 -0.068680841943 -632.561324554932 -0.000853173885 -632.561445228087 -0.000120673155 -632.561457829932 -0.000012601845 -632.561544624569 -0.000086794637 -632.561544109073 0.000000515496 -632.561544918115 -0.000000809042 -632.561544924989 -0.000000006874 -632.561544973514 -0.000000048525 -632.561544974882 -0.000000001367 -632.561544974962 -0.000000000081 -632.561544974970 -0.000000000008 -632.561544974982 -0.000000000013 -632.561544975 18 6.294169971290e+02 -3.248964810617e+03 1.099984738036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148950. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.39D+02 7.00D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 7.66D+01 2.29D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 2.50D-01 5.79D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 4.91D-05 6.18D-04. 51 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 6.36D-09 9.15D-06. 3 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 6.30D-13 5.98D-08. 1 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 6.18D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.383 12.033 142.318 -18.005 9.459 94.938 256.821 16.855 262.879 -49.856 38.421 173.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.400S Sat Jan 6 09:43:07 2018 -18.81360 -18.76824 -13.98171 -10.03755 -9.95173 -9.90936 -9.90886 -9.90816 -9.90485 -9.89757 -9.89610 -9.89452 -9.89331 -9.88878 -1.01951 -0.93865 -0.81723 -0.77755 -0.71619 -0.69705 -0.65767 -0.64821 -0.61171 -0.58630 -0.54369 -0.53123 -0.50092 -0.48175 -0.43400 -0.43035 -0.42367 -0.41786 -0.40008 -0.39249 -0.37668 -0.37153 -0.36604 -0.36199 -0.35525 -0.34964 -0.34551 -0.33530 -0.32732 -0.31661 -0.29712 -0.29122 -0.28764 -0.27577 -0.23640 -0.21842 -0.20482 -0.18244 -0.05369 -0.03378 -0.02612 0.03840 0.05859 0.08423 0.09171 0.09555 0.10397 0.11765 0.12601 0.13281 0.14092 0.14415 0.14913 0.15238 0.15643 0.16051 0.16514 0.17894 0.18413 0.19219 0.19614 0.19899 0.21340 0.21967 0.23113 0.24947 0.25982 0.26959 0.27258 0.28248 0.28609 0.29026 0.31403 0.32277 0.33829 0.34352 0.35438 0.36280 0.37351 0.37858 0.38614 0.39172 0.40450 0.40849 0.41904 0.42749 0.43169 0.43371 0.44482 0.46372 0.46872 0.48771 0.49196 0.50314 0.51837 0.53119 0.54384 0.56588 0.57558 0.60052 0.60988 0.63986 0.64325 0.65782 0.68349 0.72566 0.74694 0.75083 0.76622 0.78608 0.80400 0.81765 0.83206 0.84994 0.88925 0.90869 0.92176 0.94399 0.97006 0.98346 0.99071 0.99870 1.00659 1.04719 1.06862 1.07039 1.08055 1.09243 1.11440 1.13097 1.16778 1.20361 1.21084 1.24474 1.27102 1.29282 1.33650 1.36153 1.45726 1.50166 1.64661 1.72784 22.31396 22.41615 22.54824 22.59188 22.60819 22.63227 22.64921 22.66694 22.70466 22.71873 22.81120 31.47610 41.46745 41.54142 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 O O 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 H -0.399971 -0.246423 -0.569613 -0.597594 0.405467 -0.197503 0.297429 -0.613352 0.453907 -0.408588 -0.378216 -0.836269 0.195002 -0.817042 0.207789 0.231003 0.256270 0.250921 0.225363 0.228416 0.229634 0.226358 0.232803 0.273084 0.290459 0.231630 0.227194 0.225097 0.376741 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 O O N C C C C C C C C C C C -0.023230 -0.246423 -0.006069 -0.158801 0.405467 0.058767 0.297429 -0.362431 0.453907 -0.183225 -0.149800 -0.147475 0.195002 -0.133120 0.00000 -4.38900453e-01 5.31430260e-01 -1.12760864e-01 1.53382558e+02 1.20326129e+01 1.42317890e+02 -1.80046326e+01 9.45899633e+00 9.49382479e+01 -17.3336 -3.1667 -0.0009 -0.0009 0.0008 8.7114 12.9510 31.5406 42.1426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7291 31.4540 42.1354 47.8470 86.7473 106.1147 140.2104 164.2870 222.3525 250.8973 271.5144 282.3328 300.3249 327.4971 328.8309 431.8085 451.9285 458.5364 465.4269 547.5834 564.5156 597.7610 614.0990 631.8363 711.2155 719.1955 741.5989 755.8472 775.5943 821.4393 901.9691 922.9028 945.9278 956.2272 975.2132 997.5840 1010.4125 1041.3299 1047.9943 1061.0359 1097.1422 1112.5470 1150.0103 1170.5189 1189.1367 1223.8484 1257.2211 1264.6924 1286.8465 1301.5918 1324.9600 1370.9474 1396.8884 1397.7131 1404.6358 1411.0201 1460.0095 1471.1187 1473.7644 1473.8997 1482.6436 1503.2510 1584.8014 1614.3527 1625.2502 1668.1054 2969.3145 2974.7171 2989.1387 3043.1817 3045.3313 3052.7415 3064.0121 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