Gaussian 09 GINC-KIMIK2068 CBGUSER 000222565 EM64L-G09RevD.01 4-Dec-2017 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 244.1613999999999 0 1 AuxInfo=1/0/N:19,17,15,18,12,13,10,11,14,8,7,6,16,9,4,5,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;s4;;;s1s4s7;s6;s6;s8s10;s8s11;s7;s7;s5s14;s15;s16s17;s8;s4;s10;s11;s14;s12;s13;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25437.inp" -scrdir="/scratch/" chk=000222565.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222565 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 6 6 7 7 7 8 8 8 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 19 19 9 5 5 6 9 20 16 10 11 9 14 15 12 13 19 12 21 13 22 24 25 16 23 17 26 18 18 27 28 29 30 31 1.2148 1.2191 1.2197 1.4374 1.4027 1.0226 1.4813 1.4042 1.4099 1.5053 1.3963 1.4044 1.4036 1.4047 1.4937 1.3947 1.0955 1.3936 1.0875 1.09 1.0893 1.4032 1.0972 1.3983 1.095 1.4037 1.3962 1.0917 1.0966 1.098 1.0985 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 9 2 2 3 4 4 10 9 9 14 12 12 13 1 1 4 6 6 12 6 6 13 8 8 10 8 8 11 7 7 16 7 7 17 5 5 14 15 15 18 16 16 17 8 8 8 29 29 30 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 20 20 3 16 16 10 11 11 14 15 15 13 19 19 4 7 7 12 21 21 13 22 22 10 24 24 11 25 25 16 23 23 17 26 26 14 18 18 18 27 27 17 28 28 29 30 31 30 31 31 125.775 115.3971 118.8211 125.113 117.5046 117.3813 122.5602 117.1948 120.2449 121.2971 118.171 120.4679 119.1523 120.4366 120.4071 123.8926 122.5188 113.5783 119.434 120.6069 119.9591 119.5598 120.9115 119.5287 120.9206 119.9191 119.1602 120.6882 119.894 119.4178 118.6999 121.5372 119.7595 120.1054 119.583 120.3091 119.1925 119.3933 121.4141 120.2184 119.9403 119.8398 119.0848 119.8093 121.1055 112.4137 112.225 110.7289 106.8268 107.204 107.1387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 9 9 20 20 6 6 20 20 2 2 3 3 4 4 11 11 4 4 10 10 14 14 15 15 9 9 15 15 9 9 14 14 13 13 19 19 12 12 19 19 12 12 12 13 13 13 6 6 21 21 6 6 22 22 7 7 23 23 7 7 26 26 5 5 14 14 15 15 27 27 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 19 19 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 11 10 11 1 7 1 7 14 18 14 18 12 21 12 21 13 22 13 22 1 4 1 4 16 23 16 23 17 26 17 26 10 24 10 24 11 25 11 25 29 30 31 29 30 31 8 24 8 24 8 25 8 25 5 18 5 18 18 27 18 27 17 28 17 28 16 28 16 28 -1.4805 178.6891 179.4826 -0.3477 -1.7593 179.3779 177.2477 -1.6152 -177.078 2.8244 3.2743 -176.8232 -179.7519 0.2388 0.0734 -179.9359 179.7594 -0.1619 -0.075 -179.9963 125.0973 -56.0221 -52.0065 126.8741 -178.1679 1.159 -1.1302 178.1967 178.2266 -1.1985 1.0979 -178.3272 -0.1141 179.8834 -179.3898 0.6076 0.1122 -179.8932 179.3882 -0.6172 -152.2033 -31.7529 87.9171 28.5301 148.9806 -91.3495 0.0219 -179.9755 -179.9688 0.0338 -0.0187 179.9866 179.9037 -0.091 -179.4796 0.62 1.1812 -178.7192 -0.5272 179.9193 178.8937 -0.6599 -179.9654 -0.1802 -0.0652 179.7201 0.0157 -179.7667 179.5697 -0.2127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8013 LenP2D= 26069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.21D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00614 0.00842 0.01151 0.01404 0.01544 0.01586 0.01634 0.01690 0.01777 0.02010 0.02036 0.02051 0.02060 0.02066 0.02070 0.02086 0.02090 0.02098 0.02112 0.02116 0.02118 0.02132 0.02163 0.04600 0.07156 0.07256 0.09709 0.14499 0.15581 0.15831 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16013 0.16051 0.16089 0.20945 0.22002 0.22030 0.22757 0.23124 0.23507 0.23783 0.24269 0.24538 0.24988 0.25000 0.25010 0.25231 0.28714 0.29749 0.32650 0.33294 0.33683 0.33824 0.33865 0.33968 0.34065 0.34217 0.34279 0.34616 0.34822 0.34905 0.35151 0.37036 0.40856 0.41265 0.41412 0.41979 0.43515 0.44091 0.44492 0.44657 0.45107 0.45551 0.45745 0.46008 0.47213 0.48099 0.54653 0.68519 0.95248 0.97198 RFO step: Lambda=-4.93671936D-08. 1 2 0.00103492 0.00000047 0.00000055 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.40150 2.43713 2.44182 2.69640 2.62618 1.93192 2.80911 2.68298 2.68403 2.86084 2.67297 2.68440 2.67993 2.68194 2.86915 2.66535 2.06169 2.66044 2.07545 2.07269 2.07195 2.66474 2.06886 2.66539 2.06856 2.66613 2.66639 2.06793 2.06552 2.08674 2.08673 2.09318 2.24327 1.99992 2.03927 2.16603 2.05950 2.05764 2.15467 2.04509 2.08340 2.16335 2.03979 2.07951 2.05271 2.11639 2.11393 2.16441 2.10324 2.01543 2.08142 2.08594 2.11583 2.10091 2.09431 2.08794 2.13307 2.08012 2.07000 2.11484 2.08677 2.08158 2.07578 2.15464 2.05203 2.10985 2.05367 2.11961 2.06605 2.07810 2.13902 2.10172 2.09225 2.08922 2.06030 2.08803 2.13483 1.94746 1.94610 1.93912 1.88490 1.87191 1.87071 -0.01990 3.12799 -3.11907 0.02882 -0.05150 3.10545 3.04685 -0.07938 -3.13933 -0.00377 0.00645 -3.14119 -3.13388 0.00765 0.00129 -3.14037 3.13579 0.00146 0.00023 -3.13411 2.79316 -0.36321 -0.31314 2.81368 -3.12457 -0.02520 -0.01903 3.08034 3.12880 -0.00075 0.02073 -3.10881 0.00712 -3.13487 -3.11550 0.02570 -0.00548 3.13369 3.11716 -0.02685 -2.66558 -0.55616 1.52951 0.49566 2.60508 -1.59244 -0.00510 3.13688 3.13656 -0.00465 0.00195 -3.13722 3.13631 -0.00286 3.14054 0.00522 0.03869 -3.09664 -0.00812 3.13574 3.12097 -0.01836 -3.12794 0.00550 0.00735 3.14079 -0.00586 -3.13907 3.13347 0.00027 0.00000 -0.00007 -0.00003 -0.00001 -0.00001 0.00000 0.00007 0.00000 -0.00001 0.00002 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-0.00008 0.00003 0.00003 0.00001 0.00000 0.00113 0.00094 0.00102 0.00084 -0.00004 0.00009 0.00007 0.00020 0.00004 0.00002 -0.00007 -0.00009 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00006 -0.00006 0.00001 0.00001 0.00007 0.00007 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00015 -0.00015 0.00002 0.00004 0.00004 0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00007 -0.00002 0.00000 -0.00002 -0.00001 0.00021 0.00001 -0.00002 0.00006 0.00005 -0.00005 -0.00002 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 -0.00005 -0.00004 -0.00002 -0.00004 0.00005 0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00006 -0.00004 -0.00012 0.00009 0.00002 -0.00006 0.00007 -0.00002 0.00006 0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00014 -0.00007 0.00021 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 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0.00007 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00002 0.00004 -0.00002 0.00017 -0.00008 -0.00008 0.00001 0.00000 -0.00001 -0.00013 -0.00004 0.00018 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00007 0.00031 -0.00023 0.00012 -0.00011 0.00000 -0.00011 -0.00005 0.00017 -0.00001 -0.00001 0.00002 -0.00013 0.00011 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00037 -0.00029 -0.00052 -0.00044 0.00048 0.00040 0.00063 0.00056 -0.00004 0.00015 0.00002 0.00021 0.00015 0.00016 0.00007 0.00007 -0.00012 -0.00015 -0.00004 -0.00007 0.00157 0.00164 0.00122 0.00129 -0.00022 0.00014 0.00014 0.00050 0.00026 -0.00002 -0.00008 -0.00035 -0.00004 -0.00004 -0.00002 -0.00002 0.00007 0.00000 0.00005 -0.00001 -0.00040 -0.00040 -0.00041 -0.00039 -0.00038 -0.00039 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 0.00004 0.00000 0.00006 0.00007 -0.00013 -0.00028 -0.00048 -0.00001 -0.00018 0.00028 0.00010 -0.00015 -0.00019 0.00005 0.00001 0.00002 0.00005 0.00020 0.00023 2.40149 2.43701 2.44177 2.69640 2.62613 1.93190 2.80949 2.68299 2.68403 2.86097 2.67299 2.68440 2.67991 2.68193 2.86915 2.66533 2.06170 2.66041 2.07543 2.07268 2.07194 2.66477 2.06883 2.66534 2.06854 2.66607 2.66646 2.06794 2.06549 2.08671 2.08671 2.09315 2.24326 1.99994 2.03927 2.16597 2.05956 2.05765 2.15465 2.04514 2.08338 2.16353 2.03971 2.07943 2.05272 2.11639 2.11391 2.16428 2.10320 2.01561 2.08143 2.08595 2.11581 2.10092 2.09428 2.08795 2.13306 2.08015 2.06998 2.11484 2.08675 2.08159 2.07572 2.15495 2.05180 2.10997 2.05356 2.11960 2.06594 2.07804 2.13919 2.10171 2.09224 2.08924 2.06017 2.08815 2.13484 1.94747 1.94611 1.93909 1.88490 1.87193 1.87072 -0.02028 3.12770 -3.11959 0.02838 -0.05102 3.10585 3.04749 -0.07882 -3.13937 -0.00362 0.00646 -3.14098 -3.13372 0.00781 0.00136 -3.14030 3.13567 0.00131 0.00019 -3.13418 2.79473 -0.36157 -0.31192 2.81497 -3.12479 -0.02505 -0.01889 3.08084 3.12906 -0.00076 0.02065 -3.10917 0.00708 -3.13491 -3.11552 0.02568 -0.00541 3.13369 3.11721 -0.02687 -2.66599 -0.55656 1.52910 0.49527 2.60470 -1.59283 -0.00513 3.13685 3.13652 -0.00468 0.00193 -3.13719 3.13631 -0.00280 3.14062 0.00509 0.03841 -3.09712 -0.00812 3.13556 3.12125 -0.01826 -3.12809 0.00532 0.00740 3.14080 -0.00584 -3.13901 3.13367 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.004147 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.724149e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 6 6 7 7 7 8 8 8 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 19 19 9 5 5 6 9 20 16 10 11 9 14 15 12 13 19 12 21 13 22 24 25 16 23 17 26 18 18 27 28 29 30 31 1.2708 1.2897 1.2922 1.4269 1.3897 1.0223 1.4865 1.4198 1.4203 1.5139 1.4145 1.4205 1.4182 1.4192 1.5183 1.4104 1.091 1.4078 1.0983 1.0968 1.0964 1.4101 1.0948 1.4105 1.0946 1.4109 1.411 1.0943 1.093 1.1043 1.1043 1.1077 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 9 2 2 3 4 4 10 9 9 14 12 12 13 1 1 4 6 6 12 6 6 13 8 8 10 8 8 11 7 7 16 7 7 17 5 5 14 15 15 18 16 16 17 8 8 8 29 29 30 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 20 20 3 16 16 10 11 11 14 15 15 13 19 19 4 7 7 12 21 21 13 22 22 10 24 24 11 25 25 16 23 23 17 26 26 14 18 18 18 27 27 17 28 28 29 30 31 30 31 31 128.5301 114.5871 116.8417 124.1046 118.0007 117.8942 123.4536 117.1752 119.3702 123.951 116.8714 119.1473 117.6118 121.26 121.119 124.0114 120.5069 115.4758 119.2566 119.5153 121.2281 120.3732 119.9951 119.6303 122.2157 119.182 118.6024 121.1715 119.5629 119.2655 118.9337 123.4517 117.5725 120.8854 117.6664 121.4445 118.3762 119.0662 122.5567 120.4196 119.8769 119.7034 118.0463 119.6355 122.3165 111.5813 111.5034 111.1035 107.9971 107.2528 107.184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 9 9 20 20 6 6 20 20 2 2 3 3 4 4 11 11 4 4 10 10 14 14 15 15 9 9 15 15 9 9 14 14 13 13 19 19 12 12 19 19 12 12 12 13 13 13 6 6 21 21 6 6 22 22 7 7 23 23 7 7 26 26 5 5 14 14 15 15 27 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 19 19 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 11 10 11 1 7 1 7 14 18 14 18 12 21 12 21 13 22 13 22 1 4 1 4 16 23 16 23 17 26 17 26 10 24 10 24 11 25 11 25 29 30 31 29 30 31 8 24 8 24 8 25 8 25 5 18 5 18 18 27 18 27 17 28 17 28 16 28 16 -1.1405 179.2205 -178.7096 1.6513 -2.9508 177.9291 174.5718 -4.5482 -179.8701 -0.2162 0.3694 -179.9767 -179.5578 0.4384 0.0737 -179.9301 179.6676 0.0834 0.0132 -179.5711 160.0362 -20.8105 -17.9414 161.2119 -179.0247 -1.4437 -1.0903 176.4907 179.267 -0.0428 1.1878 -178.122 0.4077 -179.6147 -178.5048 1.4727 -0.3138 179.5473 178.6003 -1.5385 -152.7266 -31.8657 87.6343 28.399 149.2599 -91.2401 -0.2924 179.7299 179.7115 -0.2663 0.1119 -179.7497 179.6976 -0.164 179.9399 0.2988 2.2167 -177.4244 -0.4652 179.6646 178.8183 -1.052 -179.2176 0.3152 0.4212 179.954 -0.3358 -179.8553 179.5347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:19,17,15,18,12,13,10,11,14,8,7,6,16,9,4,5,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;s4;;;s1s4s7;s6;s6;s8s10;s8s11;s7;s7;s5s14;s15;s16s17;s8;s4;s10;s11;s14;s12;s13;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.948293 0.000000 6.063581 2.164388 0.000000 2.311668 6.493991 5.223966 0.000000 5.931458 1.219094 1.219746 5.359425 0.000000 2.924883 7.850400 6.410173 1.437359 6.685612 0.000000 2.389088 4.719760 4.125253 2.433717 3.762751 3.817842 0.000000 5.227996 10.541346 8.912678 4.242357 9.350562 2.806092 6.600929 0.000000 1.214772 6.078254 5.115274 1.402744 5.017652 2.528063 1.505327 5.217809 0.000000 2.813475 8.810682 7.414599 2.492074 7.651517 1.404240 4.499131 2.434561 3.013642 0.000000 4.314569 8.389091 6.810632 2.430228 7.226545 1.409869 4.840024 2.431751 3.760514 2.440093 0.000000 4.152818 10.107216 8.599974 3.752884 8.928567 2.417047 5.884111 1.403559 4.406040 1.394735 2.799791 0.000000 5.279281 9.744415 8.088978 3.713410 8.569787 2.422477 6.146909 1.404695 4.943649 2.804682 1.393589 2.421566 0.000000 3.491931 3.572282 2.731163 3.025835 2.488128 4.406416 1.396253 7.163696 2.529668 5.268479 5.200193 6.600536 6.546654 0.000000 2.996829 4.945567 4.945530 3.542007 4.263702 4.851597 1.404422 7.567469 2.496913 5.396539 5.902004 6.772334 7.178623 2.431157 0.000000 4.685318 2.312676 2.311722 4.355679 1.481320 5.762963 2.408334 8.532956 3.803717 6.647468 6.484131 7.988703 7.854221 1.403166 2.782382 0.000000 4.337740 4.132037 4.723909 4.732285 3.767910 6.111267 2.428476 8.873330 3.790169 6.751166 7.058454 8.131516 8.386316 2.813855 1.398251 2.413557 0.000000 5.040312 2.737509 3.574007 5.070712 2.491122 6.505302 2.805463 9.311328 4.309656 7.298300 7.319222 8.676497 8.693751 2.447936 2.422767 1.403683 1.396249 0.000000 6.613272 11.997948 10.313016 5.735867 10.801256 4.299710 8.088594 1.493662 6.688165 3.801100 3.798845 2.514966 2.515572 8.645851 9.033717 10.017088 10.351632 10.804936 0.000000 3.200827 5.980020 4.681771 1.022619 4.860490 2.091071 2.544455 4.744974 2.096781 3.371426 2.541835 4.507907 3.931843 2.787831 3.663836 3.993647 4.650155 4.793672 6.212806 0.000000 2.101823 8.674428 7.433514 2.748723 7.556284 2.176796 4.209224 3.424606 2.718749 1.095486 3.436499 2.161342 3.900154 5.118352 4.970122 6.458356 6.345117 6.993650 4.675411 3.752846 0.000000 4.844124 7.900375 6.325602 2.648049 6.775229 2.178435 4.838756 3.412386 4.050451 3.430138 1.087475 3.887223 2.149080 4.996019 5.908443 6.160093 6.919173 7.037243 4.663633 2.314580 4.342603 0.000000 3.744276 3.899759 2.418780 2.906804 2.692005 4.116099 2.180783 6.728072 2.774509 5.033875 4.766923 6.274163 6.063913 1.097158 3.434662 2.168160 3.910703 3.435506 8.174317 2.611819 5.020981 4.536348 0.000000 4.573927 10.895729 9.428694 4.635565 9.727316 3.401874 6.571423 2.164282 5.067121 2.148206 3.889757 1.089971 3.411744 7.362326 7.372305 8.745963 8.755056 9.376515 2.725585 5.471621 2.472895 4.977194 7.074938 0.000000 6.313040 10.290219 8.585281 4.578554 9.134430 3.408504 6.987139 2.164500 5.885029 3.894005 2.149417 3.410788 1.089325 7.276273 8.028383 8.526394 9.173657 9.405239 2.725415 4.612522 4.989478 2.464612 6.740466 4.315143 0.000000 2.835766 6.020036 6.017224 3.773218 5.358541 4.892364 2.165594 7.438102 2.682086 5.230395 6.018903 6.553508 7.193936 3.418236 1.094989 3.877236 2.167823 3.416354 8.854216 4.084106 4.706512 6.162560 4.335213 7.053783 8.090004 0.000000 5.059441 4.800946 5.689545 5.637343 4.647035 6.967303 3.417543 9.674461 4.657355 7.530326 7.931950 8.892535 9.232340 3.905554 2.161187 3.405674 1.091728 2.158314 11.132912 5.591585 7.065159 7.812890 5.002366 9.462828 10.026276 2.495755 0.000000 6.116344 2.428242 3.905219 6.139703 2.697253 7.576642 3.901905 10.381983 5.406170 8.392825 8.340546 9.768962 9.724108 3.435311 3.423514 2.168680 2.175768 1.096577 11.875432 5.801707 8.086729 7.995008 4.329768 10.472926 10.398592 4.331959 2.505992 0.000000 7.362574 12.264126 10.481879 6.231443 11.065452 4.829809 8.637047 2.165047 7.306816 4.568863 4.060680 3.398547 2.686818 9.053350 9.662730 10.401713 10.932701 11.276798 1.098039 6.570275 5.518065 4.749541 8.487161 3.727498 2.483816 9.576126 11.760988 12.324531 0.000000 6.815326 12.465168 10.758006 6.246293 11.258290 4.825645 8.500273 2.163097 7.049724 4.067745 4.556859 2.696496 3.387984 9.073641 9.449652 10.468626 10.793787 11.264524 1.098507 6.831976 4.770276 5.493323 8.584562 2.505583 3.710563 9.242692 11.574022 12.347635 1.763731 0.000000 7.029673 12.589722 11.004714 6.205798 11.414847 4.795107 8.530468 2.145977 7.133558 4.283114 4.298532 3.026970 3.052019 9.200258 9.354153 10.549131 10.682843 11.235941 1.100340 6.677327 5.109419 5.124378 8.826887 3.129882 3.171916 9.073368 11.391839 12.304517 1.769507 1.769141 0.000000 0.9488869 0.1465133 0.1323593 -10.02221 -9.98136 -9.95696 -9.95000 -9.94909 -9.94697 -9.94381 -9.94189 -9.91315 -9.91305 -9.90730 -9.90287 -9.90040 -9.89015 -1.18296 -1.01310 -0.99709 -0.87515 -0.83563 -0.78721 -0.75968 -0.73173 -0.70542 -0.68677 -0.65693 -0.63967 -0.60238 -0.57930 -0.56783 -0.54134 -0.52404 -0.51603 -0.51268 -0.49355 -0.47400 -0.46891 -0.45423 -0.44164 -0.42637 -0.42239 -0.41653 -0.39777 -0.39032 -0.38655 -0.37905 -0.37425 -0.36623 -0.35925 -0.34848 -0.34119 -0.33188 -0.32023 -0.30608 -0.28689 -0.27538 -0.27312 -0.27007 -0.26895 -0.25238 -0.23417 -0.22391 -0.19958 -0.13297 -0.08475 -0.05738 -0.04202 -0.04033 -0.00318 0.04532 0.05976 0.07190 0.08734 0.09944 0.10363 0.10938 0.11938 0.12488 0.13381 0.14011 0.14187 0.14971 0.15399 0.16003 0.16299 0.17031 0.17820 0.18912 0.20426 0.20580 0.22174 0.22575 0.23685 0.23725 0.24436 0.24944 0.25926 0.26505 0.26802 0.27011 0.28960 0.29651 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85924 0.97056 0.84446 1.29691 1.02999 1.09029 0.39672 0.34584 0.23910 1.13260 0.85893 0.98262 0.90737 0.93338 1.13613 1.27966 0.17531 0.36537 0.40689 1.13260 0.85893 0.98248 0.90574 1.24304 1.01113 1.09575 0.35930 0.29107 0.30038 1.15917 0.83108 0.82363 0.76171 0.97398 1.13029 1.00567 0.16715 0.43704 0.18824 1.15949 0.83052 0.90104 0.56117 0.98513 0.98700 1.01257 0.09389 0.22891 0.20777 1.17437 0.81408 0.76497 0.30052 0.80102 0.83818 0.94174 -0.10526 0.13399 -0.15594 1.17432 0.81383 0.75551 0.44268 0.90788 0.83447 0.88179 -0.07272 0.04855 -0.09616 1.17437 0.81404 0.75933 0.35757 0.90569 0.78926 0.90145 -0.11228 0.12915 -0.19582 1.17442 0.81395 0.78641 0.25946 0.90819 0.77936 0.84582 0.09243 0.15703 0.07900 1.17432 0.81405 0.75140 0.54256 0.92976 0.78699 0.92422 0.03793 0.20805 0.15876 1.17431 0.81408 0.74809 0.53614 0.92882 0.81510 0.89987 0.15503 0.24801 0.13217 1.17436 0.81399 0.75125 0.55693 0.92465 0.79318 0.90997 0.10789 0.23990 0.13717 1.17436 0.81404 0.75287 0.53077 0.91798 0.79462 0.91615 0.09833 0.21721 0.16815 1.17433 0.81394 0.75008 0.58425 0.90671 0.84165 0.88596 0.16008 0.21544 0.20212 1.17440 0.81396 0.75779 0.56906 0.91843 0.80973 0.88269 0.10004 0.17716 0.18264 1.17437 0.81392 0.76857 0.34895 0.90639 0.86217 0.81771 -0.13947 0.06827 0.02729 1.17438 0.81410 0.75701 0.51764 0.91286 0.83186 0.87860 -0.01057 0.19539 0.10868 1.17437 0.81403 0.75629 0.56250 0.95308 0.80723 0.86097 0.16729 0.15614 0.11084 1.17416 0.81431 0.72450 0.72231 0.88583 0.92817 0.93663 0.14881 0.23448 0.25241 0.49503 0.18562 0.50407 0.18957 0.51977 0.25256 0.50508 0.18786 0.51866 0.24232 0.51922 0.24296 0.51163 0.21837 0.51482 0.23808 0.50573 0.20657 0.51295 0.26188 0.51242 0.25918 0.50981 0.25317 -2.4749 -3.0829 -0.5080 3.9859 -107.8297 -108.3068 -114.7153 -9.7672 -17.7463 -0.5781 2.4542 1.9771 -4.4314 -9.7672 -17.7463 -0.5781 -100.8306 40.2251 -24.0709 38.5967 -5.3798 -74.5866 -14.9655 -10.0610 -18.3656 12.3275 -8581.5974 -473.9540 -1192.8063 116.5503 -524.6048 330.0360 -90.4792 -242.8090 -113.0490 -1503.0459 -1702.4874 -250.9644 -68.4940 -64.3201 55.0809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:19,17,15,18,12,13,10,11,14,8,7,6,16,9,4,5,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;s4;;;s1s4s7;s6;s6;s8s10;s8s11;s7;s7;s5s14;s15;s16s17;s8;s4;s10;s11;s14;s12;s13;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.212286 0.000000 6.378774 2.280727 0.000000 2.349899 6.503733 5.054641 0.000000 6.155857 1.289676 1.292155 5.265794 0.000000 2.990575 7.847664 6.224588 1.426874 6.585495 0.000000 2.420772 4.813627 4.177143 2.456229 3.785021 3.840067 0.000000 5.369781 10.567974 8.740660 4.285787 9.285767 2.860617 6.685377 0.000000 1.270819 6.202552 5.194547 1.389714 5.073458 2.537269 1.513893 5.299533 0.000000 2.917344 8.965388 7.475632 2.507043 7.730041 1.419773 4.570465 2.476528 3.076856 0.000000 4.387274 8.237775 6.359609 2.429912 6.958473 1.420327 4.851417 2.462637 3.765157 2.451757 0.000000 4.279447 10.241217 8.615712 3.774403 8.983227 2.441811 5.965383 1.418157 4.481971 1.410442 2.805697 0.000000 5.384303 9.618628 7.680084 3.730944 8.337378 2.453869 6.184343 1.419219 4.979613 2.828596 1.407844 2.427142 0.000000 3.699583 3.645696 2.762983 2.935649 2.488094 4.334151 1.414477 7.156183 2.585431 5.351045 5.012581 6.670899 6.408425 0.000000 2.830303 5.016379 5.006769 3.711149 4.275118 5.007664 1.420522 7.782311 2.500756 5.500657 6.131405 6.908249 7.417602 2.444568 0.000000 4.837451 2.381829 2.382575 4.333138 1.486516 5.738192 2.432926 8.559073 3.854292 6.740072 6.370237 8.073537 7.772718 1.410120 2.788671 0.000000 4.232714 4.188717 4.801613 4.899795 3.780859 6.267884 2.462574 9.091274 3.815757 6.868098 7.283632 8.277023 8.623105 2.833699 1.410463 2.419383 0.000000 5.084142 2.779030 3.653805 5.168643 2.497606 6.593331 2.854093 9.453339 4.365393 7.421174 7.402821 8.809534 8.795767 2.473897 2.448601 1.410857 1.410992 0.000000 6.783208 12.041761 10.156071 5.803721 10.756481 4.378699 8.199519 1.518287 6.797822 3.867080 3.856310 2.559497 2.558640 8.666298 9.274019 10.067298 10.596198 10.971579 0.000000 3.227946 5.853196 4.244699 1.022328 4.593004 2.072441 2.544978 4.768621 2.063848 3.378166 2.523307 4.514208 3.928455 2.523268 3.911073 3.869285 4.892584 4.893127 6.259674 0.000000 2.205694 8.936938 7.673513 2.754425 7.757399 2.175375 4.291855 3.465973 2.792368 1.091000 3.439005 2.185221 3.919583 5.296456 4.992596 6.621707 6.394437 7.118225 4.743823 3.754714 0.000000 4.896707 7.599696 5.617848 2.640302 6.336729 2.187063 4.816029 3.451950 4.027241 3.448972 1.098283 3.903933 2.171900 4.680219 6.167171 5.944011 7.171061 7.091305 4.729591 2.283019 4.349065 0.000000 4.103664 3.927015 2.372843 2.720007 2.645320 3.970149 2.215073 6.655527 2.883969 5.149706 4.387823 6.358947 5.769475 1.094792 3.461076 2.148524 3.926010 3.438468 8.133596 2.052459 5.303524 3.911500 0.000000 4.706360 11.113239 9.572178 4.662620 9.873434 3.429415 6.669552 2.175092 5.158157 2.161839 3.902481 1.096820 3.423873 7.500845 7.473176 8.886301 8.871068 9.521986 2.762013 5.485558 2.501331 5.000722 7.274656 0.000000 6.417577 10.064650 8.018407 4.595669 8.797640 3.441920 7.012183 2.179865 5.913739 3.924970 2.166424 3.425871 1.096431 7.074984 8.295232 8.387998 9.436826 9.493928 2.766748 4.605719 5.015938 2.486839 6.330848 4.337271 0.000000 2.460417 6.093282 6.070509 3.981220 5.369097 5.094821 2.158730 7.706041 2.640673 5.312785 6.351511 6.686953 7.532851 3.422353 1.094637 3.882831 2.190547 3.448595 9.148899 4.414316 4.631963 6.560724 4.356738 7.112591 8.485984 0.000000 4.875820 4.853439 5.775463 5.848270 4.665926 7.171717 3.450786 9.949020 4.674311 7.650504 8.250722 9.053291 9.562067 3.927963 2.173620 3.415777 1.094301 2.172230 11.436983 5.915559 7.073879 8.190564 5.020162 9.566511 10.408683 2.526720 0.000000 6.156345 2.437222 3.978525 6.234249 2.696240 7.660648 3.946664 10.518433 5.458374 8.511724 8.419769 9.897464 9.820419 3.452324 3.452675 2.170323 2.198766 1.093026 12.036085 5.899493 8.208337 8.045068 4.315055 10.614625 10.480558 4.374157 2.537700 0.000000 7.523545 12.257586 10.255230 6.289825 10.970921 4.901010 8.726789 2.181271 7.399648 4.629866 4.110262 3.437214 2.720348 9.036445 9.892547 10.417458 11.166947 11.421443 1.104257 6.607821 5.581745 4.806414 8.389611 3.764427 2.514146 9.866423 12.062282 12.461982 0.000000 6.983512 12.619615 10.781985 6.309667 11.335768 4.897235 8.614604 2.180294 7.162730 4.125135 4.607832 2.734909 3.425589 9.173012 9.620488 10.582656 10.975317 11.429737 1.104252 6.878624 4.834422 5.554248 8.692656 2.535399 3.750958 9.412331 11.774061 12.507130 1.786688 0.000000 7.199610 12.554242 10.718954 6.275219 11.281834 4.875754 8.647703 2.177878 7.246191 4.351333 4.360097 3.077751 3.102255 9.169087 9.661987 10.556610 10.989281 11.412599 1.107662 6.721381 5.180076 5.195717 8.687708 3.176213 3.224889 9.487032 11.794135 12.475957 1.780966 1.780173 0.000000 0.8858829 0.1487545 0.1283345 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= 204 205 206 206 206 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7980 LenP2D= 25932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.67D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.215386786847 -874.252797229770 -0.037410442923 -871.871309349510 2.381487880260 -874.444383412945 -2.573074063435 -874.563146594150 -0.118763181204 -874.415053711115 0.148092883035 -874.640789072283 -0.225735361169 -874.666602348075 -0.025813275792 -874.676231163781 -0.009628815706 -874.679924601456 -0.003693437675 -874.680036268471 -0.000111667016 -874.680050940228 -0.000014671757 -874.680075177081 -0.000024236853 -874.680034102149 0.000041074933 -874.680079328303 -0.000045226155 -874.680081627394 -0.000002299090 -874.680081658943 -0.000000031549 -874.680081699341 -0.000000040398 -874.680081721298 -0.000000021958 -874.680081722268 -0.000000000970 -874.680081722312 -0.000000000044 -874.680081722344 -0.000000000033 -874.680081722 22 8.716413451467e+02 -4.590187323854e+03 1.569090507462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.73683592e-01 -1.21289355e+00 -1.99873578e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017945637 0.023872839 -0.067710442 0.093826797 -0.023124450 0.006301594 -0.050302535 0.056035610 0.061001172 -0.006198830 0.004591320 -0.002444680 -0.035288347 -0.026610399 -0.054974260 0.019028363 -0.005078011 0.004076651 -0.009259237 -0.000157880 -0.003056991 -0.006983435 0.003088293 0.000623740 0.014838190 -0.024587637 0.066685257 0.005390623 0.005007696 -0.016168912 0.003105913 -0.001293641 0.000094014 -0.001997140 0.000559708 -0.000324707 -0.001716112 -0.001309776 0.004352752 -0.000577545 0.005797280 0.012866885 -0.003257682 -0.003798524 -0.009855759 -0.004787451 -0.004288267 -0.009357960 0.003087712 -0.006207158 -0.007825292 0.014692599 -0.000128836 0.007177896 -0.011735135 0.002189059 0.000901618 0.002375856 -0.000257666 -0.001700830 -0.000780692 -0.001555410 0.004497408 0.004615318 -0.002587009 0.004542160 0.001604920 -0.001109288 -0.000684468 -0.002368645 0.001933595 -0.002711451 -0.002728225 -0.000562121 0.003682010 -0.000676510 0.000770572 0.000314419 0.000945768 -0.001335095 -0.000837576 -0.001873586 0.001265702 0.000747040 -0.000670677 -0.000445878 0.004393203 -0.000579096 0.002618004 -0.003149899 -0.003785542 -0.003292631 -0.001454592 0.093826797 0.019848848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.702670822481 -874.702723076475 -0.000052253994 -874.702720098782 0.000002977693 -874.702723267589 -0.000003168806 -874.702723532226 -0.000000264638 -874.702723600795 -0.000000068568 -874.702723612588 -0.000000011793 -874.702723613060 -0.000000000472 -874.702723613043 0.000000000017 -874.702723613049 -0.000000000006 -874.702723613 10 8.705655120516e+02 -4.561533573519e+03 1.555433335356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812979 -18.812612 -18.754557 -14.223403 -14.061660 -10.026598 -9.991789 -9.963623 -9.959434 -9.957993 -9.953611 -9.947453 -9.945886 -9.921397 -9.919644 -9.913828 -9.909698 -9.907627 -9.897336 -1.122103 -0.968581 -0.966950 -0.880747 -0.833349 -0.784150 -0.757112 -0.732110 -0.705481 -0.684800 -0.657333 -0.643558 -0.606385 -0.582384 -0.570242 -0.543661 -0.526934 -0.519832 -0.493709 -0.480860 -0.473324 -0.468548 -0.454004 -0.435819 -0.427713 -0.423360 -0.416231 -0.403841 -0.391109 -0.384230 -0.377853 -0.375825 -0.363811 -0.353889 -0.351357 -0.344538 -0.329888 -0.323178 -0.306787 -0.282105 -0.278255 -0.271957 -0.269393 -0.265624 -0.250918 -0.234316 -0.223695 -0.202724 -0.150612 -0.103672 -0.066053 -0.046271 -0.039824 -0.001984 0.027442 0.051957 0.071123 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1.341178 1.364005 1.417708 1.428046 1.462984 1.533853 1.706953 1.734483 22.238396 22.312149 22.490775 22.518137 22.536700 22.568008 22.573239 22.605283 22.627420 22.649042 22.661223 22.698117 22.740242 22.773913 31.330647 31.491915 41.435715 41.539887 41.549336 29.116739 29.116849 29.117315 22.046816 22.044385 15.956714 15.954122 15.956964 15.953456 15.953190 15.954342 15.955267 15.954286 15.956557 15.954604 15.955104 15.954796 15.954314 15.956142 2.498234 2.433522 2.817538 2.123249 1.589560 1.541367 1.826921 1.633977 1.621399 1.599541 2.002419 1.564627 1.620086 1.527896 1.497633 1.808406 1.583388 1.849257 1.375815 1.707339 1.829906 1.656473 1.865385 1.852144 1.298418 1.369649 1.363597 1.265175 1.383863 1.403407 0.982909 1.622986 1.125881 1.796050 1.441827 1.206714 1.234895 1.515303 1.362981 2.234140 1.417773 1.383528 2.372841 1.622685 2.587041 1.137880 2.398496 1.516673 2.439539 1.680922 1.704387 1.361039 1.657725 1.982903 1.708248 2.511866 1.842994 1.398152 1.665905 1.260207 1.810618 1.241914 1.585180 1.205857 1.860022 1.533307 1.657684 1.906040 1.661697 1.274250 1.246374 1.411463 1.995047 1.381179 1.367158 1.728760 1.410013 1.600227 1.384351 1.739756 1.512746 1.394599 1.306811 1.321001 1.947020 1.457728 1.497448 1.393785 1.818413 1.461609 1.749878 1.384688 1.479905 2.019998 1.505201 1.743191 1.459319 1.472887 1.985679 1.988418 2.090616 2.123975 1.788614 1.908795 1.749176 1.891445 1.957130 1.998862 2.115542 1.579388 2.442962 2.479375 1.671036 1.577718 2.253112 1.802478 1.766043 2.274666 1.991632 2.407525 2.235674 2.402422 2.388990 2.232030 2.391380 3.372464 2.309865 3.167919 2.354378 2.329288 2.167726 2.136788 2.609907 2.635222 2.576670 2.369966 2.486094 2.251946 2.259112 2.532387 2.249869 2.624127 2.616578 2.856696 2.939696 2.748348 2.737510 2.772881 2.866847 2.972570 3.037312 2.836968 2.838169 2.763274 2.851413 2.971551 2.936771 3.085995 2.630814 2.711378 2.891703 2.703091 2.588274 2.583849 2.718984 2.641094 2.647964 2.729263 3.039014 3.737259 3.770927 2.974674 3.195476 4.828933 5.070992 5.352189 57.410702 57.409773 57.409964 57.408274 57.412232 57.408014 57.402257 57.400226 57.392371 57.383320 57.396770 57.396969 57.382637 57.382284 80.066839 80.071579 105.851827 105.840066 105.842735 8.705655120516D+02 PT3103.400S Mon Dec 4 14:51:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.205520 -0.178250 -0.180427 -0.477961 0.032511 0.492325 0.309856 0.477230 0.103932 -0.328037 -0.451620 -0.409298 -0.384477 -0.534563 -0.385888 0.351831 -0.179964 -0.362757 -0.821599 0.319353 0.306360 0.227671 0.307061 0.239021 0.237815 0.269996 0.247098 0.287698 0.225171 0.228406 0.237028 0.00000 -10.02660 -9.99179 -9.96362 -9.95943 -9.95799 -9.95361 -9.94745 -9.94589 -9.92140 -9.91964 -9.91383 -9.90970 -9.90763 -9.89734 -1.12210 -0.96858 -0.96695 -0.88075 -0.83335 -0.78415 -0.75711 -0.73211 -0.70548 -0.68480 -0.65733 -0.64356 -0.60638 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0.67610 0.68314 0.71857 0.73105 0.74438 0.75736 0.76884 0.80744 0.81786 0.84712 0.85962 0.88387 0.89328 0.90614 0.91841 0.92475 0.94461 0.95780 0.96325 0.98105 0.99079 1.02357 1.03516 1.04397 1.06194 1.07577 1.09128 1.13105 1.14028 1.15191 1.18826 1.23962 1.25862 1.27219 1.29407 1.34118 1.36401 1.41771 1.42805 1.46298 1.53385 1.70695 1.73448 22.23840 22.31215 22.49077 22.51814 22.53670 22.56801 22.57324 22.60528 22.62742 22.64904 22.66122 22.69812 22.74024 22.77391 31.33065 31.49192 41.43571 41.53989 41.54934 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 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13252 0.85918 0.97220 0.86820 1.29153 1.03077 1.05434 0.42279 0.38850 0.24317 1.13277 0.85881 0.99228 0.93115 0.87843 1.06810 1.33755 0.18702 0.37180 0.44025 1.13276 0.85882 0.99136 0.93022 1.18332 1.01965 1.08286 0.35484 0.34713 0.30672 1.15913 0.83110 0.82246 0.75955 0.98013 1.14954 0.99093 0.16957 0.46466 0.14383 1.15967 0.83046 0.89482 0.64955 0.95368 0.95996 0.99330 0.07711 0.28302 0.17754 1.17438 0.81412 0.76448 0.30887 0.80060 0.81713 0.95583 -0.11179 0.19356 -0.20989 1.17437 0.81386 0.75391 0.48691 0.90025 0.79506 0.90536 -0.06014 0.16180 -0.23102 1.17442 0.81407 0.75809 0.38829 0.89673 0.76144 0.91308 -0.11122 0.19458 -0.23902 1.17448 0.81400 0.78559 0.25421 0.89787 0.75903 0.84396 0.09192 0.17437 0.07115 1.17436 0.81406 0.75254 0.54907 0.91537 0.76417 0.94435 0.04043 0.22697 0.15876 1.17434 0.81409 0.74711 0.55351 0.92442 0.79459 0.90785 0.16203 0.26231 0.10982 1.17440 0.81402 0.75148 0.56581 0.91821 0.76422 0.92688 0.10768 0.24880 0.10791 1.17440 0.81407 0.75269 0.54308 0.90918 0.76898 0.93263 0.08278 0.23989 0.15159 1.17434 0.81394 0.74919 0.60050 0.91142 0.78452 0.92871 0.14515 0.21336 0.15540 1.17443 0.81397 0.75910 0.58239 0.92012 0.73934 0.93613 0.05771 0.19271 0.17502 1.17440 0.81392 0.76750 0.36635 0.92048 0.84962 0.80246 -0.17401 0.17036 -0.05949 1.17440 0.81412 0.75635 0.53674 0.92048 0.77413 0.91465 -0.00299 0.22572 0.07168 1.17440 0.81404 0.75814 0.56647 0.95964 0.75514 0.89349 0.16159 0.19199 0.08529 1.17419 0.81433 0.72338 0.73074 0.87303 0.92369 0.93494 0.14938 0.23086 0.25270 0.49765 0.18540 0.50599 0.18713 0.51535 0.26409 0.50770 0.22326 0.51557 0.25209 0.51590 0.25075 0.50725 0.20520 0.51315 0.24007 0.50592 0.20251 0.51010 0.26546 0.50974 0.26259 0.50666 0.25609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.263186 -0.198167 -0.207689 -0.470905 0.020892 0.492708 0.299637 0.449524 0.133422 -0.340079 -0.450069 -0.379406 -0.369292 -0.476537 -0.350920 0.368409 -0.185290 -0.360187 -0.807253 0.316947 0.306885 0.220559 0.269039 0.232338 0.233351 0.287554 0.246789 0.291572 0.224439 0.227665 0.237248 0.00000 -8.77699672e-01 -5.09757262e-01 -3.44236815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2309 -1.2957 -0.8750 2.7242 -102.8702 -111.5864 -116.8453 -7.1933 -21.7966 0.8165 7.5638 -1.1524 -6.4114 -7.1933 -21.7966 0.8165 -87.5125 67.1861 -42.6368 40.9277 17.2763 -91.5096 -19.8532 11.9296 -11.2866 12.0752 -8357.4237 -354.1273 -1500.8252 285.8929 -582.5604 473.9093 -106.0249 -333.7345 -99.1585 -1526.5524 -1750.7393 -283.6292 3.6672 -49.6278 98.1712 0 -874.7027236 5.552E-9 2.234E-5 5.6234809,-0.8567888,-4.7666921,-5.3480601,-16.2052582,0.6070415 C01 [X(C14H12N2O3)] -0.8776997 -0.5097573 -0.3442368 @ -0.000016080 0.000006622 0.000008629 -0.000072659 0.000015027 0.000014187 0.000027822 -0.000012637 -0.000009218 -0.000020339 0.000021841 -0.000025389 0.000081999 0.000022654 0.000054112 0.000001685 -0.000015964 0.000015671 0.000020345 -0.000006513 -0.000052659 0.000015410 -0.000003632 0.000001942 -0.000002315 -0.000022060 0.000026975 -0.000006108 0.000007975 0.000012442 -0.000010829 0.000002985 0.000003133 0.000000050 -0.000003647 -0.000006791 -0.000002922 0.000002179 -0.000000722 -0.000040386 0.000024218 0.000029548 0.000016842 0.000011272 0.000025335 -0.000023139 -0.000024664 -0.000098931 -0.000025001 0.000002610 -0.000027018 0.000032215 -0.000007204 0.000049126 -0.000007315 0.000004086 0.000006769 0.000009474 0.000007815 -0.000002541 0.000000759 -0.000008710 -0.000009868 -0.000003512 0.000000661 -0.000010269 0.000016994 -0.000014551 -0.000000338 0.000005780 -0.000001966 0.000003351 0.000001785 0.000003611 -0.000004888 0.000001284 -0.000008130 0.000009453 -0.000002032 -0.000009676 -0.000000753 -0.000009793 0.000004356 -0.000008938 0.000000885 -0.000004579 -0.000010911 0.000001181 -0.000002170 0.000009868 0.000007920 0.000008191 -0.000001306 244.1613999999999 AuxInfo=1/0/N:19,17,15,18,12,13,10,11,14,8,7,6,16,9,4,5,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;s4;;;s1s4s7;s6;s6;s8s10;s8s11;s7;s7;s5s14;s15;s16s17;s8;s4;s10;s11;s14;s12;s13;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000222565 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:19,17,15,18,12,13,10,11,14,8,7,6,16,9,4,5,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;s4;;;s1s4s7;s6;s6;s8s10;s8s11;s7;s7;s5s14;s15;s16s17;s8;s4;s10;s11;s14;s12;s13;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26147.inp" -scrdir="/scratch/" chk=000222565-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222565 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000033 0.130522 0.030634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.865584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.8320156359 214 504 214 67 67 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:19,17,15,18,12,13,10,11,14,8,7,6,16,9,4,5,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;s4;;;s1s4s7;s6;s6;s8s10;s8s11;s7;s7;s5s14;s15;s16s17;s8;s4;s10;s11;s14;s12;s13;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.212286 0.000000 6.378774 2.280726 0.000000 2.349899 6.503734 5.054642 0.000000 6.155857 1.289675 1.292156 5.265794 0.000000 2.990575 7.847663 6.224587 1.426873 6.585495 0.000000 2.420772 4.813627 4.177143 2.456230 3.785021 3.840067 0.000000 5.369781 10.567974 8.740660 4.285786 9.285766 2.860617 6.685377 0.000000 1.270819 6.202552 5.194547 1.389714 5.073458 2.537268 1.513893 5.299532 0.000000 2.917345 8.965388 7.475633 2.507043 7.730041 1.419774 4.570465 2.476528 3.076856 0.000000 4.387275 8.237774 6.359609 2.429912 6.958472 1.420327 4.851417 2.462638 3.765157 2.451758 0.000000 4.279447 10.241217 8.615712 3.774402 8.983226 2.441812 5.965383 1.418157 4.481971 1.410442 2.805697 0.000000 5.384303 9.618627 7.680084 3.730943 8.337378 2.453869 6.184343 1.419220 4.979612 2.828596 1.407844 2.427142 0.000000 3.699583 3.645695 2.762983 2.935650 2.488093 4.334150 1.414477 7.156183 2.585431 5.351046 5.012581 6.670899 6.408425 0.000000 2.830303 5.016379 5.006769 3.711149 4.275117 5.007663 1.420522 7.782311 2.500756 5.500657 6.131405 6.908249 7.417602 2.444568 0.000000 4.837451 2.381829 2.382575 4.333139 1.486516 5.738191 2.432926 8.559073 3.854293 6.740073 6.370238 8.073537 7.772718 1.410120 2.788671 0.000000 4.232713 4.188716 4.801613 4.899795 3.780858 6.267884 2.462574 9.091274 3.815757 6.868098 7.283631 8.277023 8.623104 2.833698 1.410463 2.419383 0.000000 5.084142 2.779030 3.653805 5.168644 2.497605 6.593330 2.854093 9.453339 4.365393 7.421175 7.402821 8.809534 8.795766 2.473896 2.448601 1.410856 1.410992 0.000000 6.783208 12.041760 10.156071 5.803720 10.756481 4.378699 8.199518 1.518286 6.797821 3.867079 3.856309 2.559496 2.558639 8.666297 9.274019 10.067298 10.596197 10.971578 0.000000 3.227947 5.853195 4.244699 1.022328 4.593003 2.072440 2.544979 4.768621 2.063849 3.378166 2.523307 4.514208 3.928455 2.523268 3.911074 3.869286 4.892584 4.893127 6.259673 0.000000 2.205694 8.936938 7.673514 2.754424 7.757399 2.175375 4.291856 3.465972 2.792368 1.090999 3.439005 2.185221 3.919583 5.296456 4.992596 6.621707 6.394437 7.118225 4.743822 3.754714 0.000000 4.896708 7.599696 5.617848 2.640302 6.336729 2.187063 4.816029 3.451950 4.027241 3.448972 1.098283 3.903933 2.171901 4.680219 6.167171 5.944012 7.171060 7.091305 4.729590 2.283019 4.349065 0.000000 4.103664 3.927015 2.372843 2.720008 2.645320 3.970149 2.215074 6.655527 2.883969 5.149707 4.387823 6.358948 5.769475 1.094792 3.461076 2.148525 3.926010 3.438468 8.133596 2.052459 5.303525 3.911500 0.000000 4.706360 11.113238 9.572178 4.662619 9.873433 3.429415 6.669551 2.175091 5.158156 2.161838 3.902481 1.096820 3.423872 7.500844 7.473175 8.886301 8.871067 9.521985 2.762012 5.485558 2.501330 5.000721 7.274656 0.000000 6.417577 10.064650 8.018407 4.595669 8.797640 3.441920 7.012183 2.179865 5.913739 3.924970 2.166424 3.425870 1.096431 7.074984 8.295232 8.387999 9.436826 9.493928 2.766748 4.605718 5.015937 2.486839 6.330848 4.337270 0.000000 2.460417 6.093283 6.070510 3.981220 5.369097 5.094820 2.158731 7.706041 2.640674 5.312785 6.351512 6.686953 7.532851 3.422354 1.094637 3.882832 2.190548 3.448596 9.148898 4.414316 4.631963 6.560725 4.356739 7.112590 8.485984 0.000000 4.875820 4.853440 5.775464 5.848271 4.665926 7.171716 3.450787 9.949020 4.674311 7.650504 8.250722 9.053291 9.562068 3.927963 2.173620 3.415778 1.094302 2.172231 11.436983 5.915560 7.073879 8.190565 5.020162 9.566510 10.408684 2.526721 0.000000 6.156345 2.437222 3.978524 6.234250 2.696239 7.660647 3.946664 10.518433 5.458375 8.511724 8.419769 9.897464 9.820419 3.452324 3.452676 2.170323 2.198766 1.093027 12.036084 5.899494 8.208337 8.045068 4.315055 10.614625 10.480558 4.374158 2.537701 0.000000 7.523546 12.257587 10.255230 6.289825 10.970922 4.901011 8.726790 2.181271 7.399648 4.629867 4.110262 3.437214 2.720348 9.036445 9.892547 10.417458 11.166947 11.421443 1.104257 6.607822 5.581745 4.806415 8.389611 3.764427 2.514146 9.866423 12.062283 12.461983 0.000000 6.983513 12.619615 10.781985 6.309667 11.335769 4.897236 8.614605 2.180294 7.162730 4.125135 4.607832 2.734909 3.425590 9.173013 9.620489 10.582657 10.975317 11.429737 1.104252 6.878624 4.834422 5.554249 8.692656 2.535399 3.750958 9.412331 11.774062 12.507131 1.786688 0.000000 7.199611 12.554242 10.718954 6.275219 11.281834 4.875755 8.647704 2.177878 7.246191 4.351334 4.360097 3.077751 3.102256 9.169087 9.661987 10.556611 10.989281 11.412599 1.107662 6.721381 5.180076 5.195717 8.687709 3.176213 3.224889 9.487033 11.794136 12.475958 1.780966 1.780173 0.000000 C14H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:19,17,15,18,12,13,10,11,14,8,7,6,16,9,4,5,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;s4;;;s1s4s7;s6;s6;s8s10;s8s11;s7;s7;s5s14;s15;s16s17;s8;s4;s10;s11;s14;s12;s13;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8858829 0.1487545 0.1283345 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= 9591 NPrTT= 49890 LenC2= 7980 LenP2D= 25932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.67D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.222208006120 -874.254914252121 -0.032706246001 -872.055972595452 2.198941656669 -874.443197102006 -2.387224506554 -874.547896124921 -0.104699022915 -874.426607023919 0.121289101002 -874.622152711125 -0.195545687206 -874.684691815271 -0.062539104146 -874.698183721174 -0.013491905903 -874.702314689895 -0.004130968721 -874.702475288219 -0.000160598324 -874.702524045048 -0.000048756829 -874.702541970600 -0.000017925553 -874.702582424610 -0.000040454010 -874.702606156340 -0.000023731729 -874.702672654054 -0.000066497714 -874.702672428913 0.000000225141 -874.702672801811 -0.000000372898 -874.702672783524 0.000000018287 -874.702672971714 -0.000000188190 -874.702672985635 -0.000000013921 -874.702672986024 -0.000000000389 -874.702672986075 -0.000000000051 -874.702672986078 -0.000000000004 -874.702672986 24 8.705658288043e+02 -4.561534432832e+03 1.555433915406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604962. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 8.53D+02 1.47D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 9.34D+02 1.22D+01. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.28D+00 1.11D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 9.90D-04 3.76D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.81D-07 4.30D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 2.38D-11 7.57D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 5.54D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.961 -13.938 194.151 -5.532 -3.834 76.551 576.405 -41.759 465.017 -20.605 -14.023 121.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1825.700S Mon Dec 4 14:59:01 2017 -18.81297 -18.81261 -18.75455 -14.22340 -14.06165 -10.02659 -9.99178 -9.96361 -9.95943 -9.95798 -9.95361 -9.94745 -9.94588 -9.92139 -9.91964 -9.91382 -9.90968 -9.90762 -9.89733 -1.12210 -0.96858 -0.96695 -0.88074 -0.83335 -0.78414 -0.75711 -0.73211 -0.70548 -0.68480 -0.65733 -0.64355 -0.60638 -0.58238 -0.57024 -0.54366 -0.52693 -0.51983 -0.49370 -0.48086 -0.47332 -0.46855 -0.45400 -0.43581 -0.42771 -0.42336 -0.41623 -0.40384 -0.39111 -0.38423 -0.37785 -0.37582 -0.36381 -0.35389 -0.35135 -0.34454 -0.32988 -0.32318 -0.30678 -0.28210 -0.27825 -0.27195 -0.26939 -0.26562 -0.25091 -0.23431 -0.22369 -0.20273 -0.15061 -0.10366 -0.06605 -0.04627 -0.03982 -0.00198 0.02745 0.05196 0.07113 0.08249 0.09370 0.09756 0.10207 0.11203 0.12426 0.12806 0.13105 0.14038 0.14436 0.15086 0.15319 0.15769 0.16613 0.17024 0.17964 0.19337 0.19994 0.20311 0.21293 0.22748 0.23536 0.24045 0.24430 0.25046 0.25987 0.26101 0.27072 0.27376 0.29042 0.29470 0.29763 0.30486 0.30984 0.32063 0.32561 0.33458 0.33605 0.33690 0.34666 0.35301 0.35697 0.36316 0.36767 0.37095 0.37733 0.38296 0.38465 0.39431 0.40369 0.40900 0.41062 0.42130 0.42933 0.44200 0.45357 0.46043 0.46955 0.48118 0.49397 0.50117 0.50603 0.51595 0.52838 0.53890 0.55175 0.56722 0.58288 0.58496 0.61538 0.62041 0.62632 0.62740 0.65363 0.65664 0.66598 0.67611 0.68316 0.71856 0.73104 0.74438 0.75739 0.76885 0.80743 0.81788 0.84711 0.85961 0.88387 0.89328 0.90615 0.91842 0.92473 0.94461 0.95780 0.96329 0.98105 0.99079 1.02358 1.03516 1.04401 1.06198 1.07577 1.09129 1.13103 1.14029 1.15192 1.18826 1.23963 1.25861 1.27218 1.29409 1.34120 1.36403 1.41775 1.42807 1.46301 1.53384 1.70693 1.73448 22.23840 22.31216 22.49078 22.51814 22.53671 22.56801 22.57324 22.60529 22.62742 22.64905 22.66123 22.69812 22.74025 22.77392 31.33065 31.49192 41.43572 41.53989 41.54934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.263130 -0.198173 -0.207692 -0.470904 0.020881 0.492885 0.299678 0.449671 0.133254 -0.340000 -0.450173 -0.379459 -0.369371 -0.476644 -0.350891 0.368477 -0.185321 -0.360173 -0.807279 0.316924 0.306819 0.220618 0.269033 0.232336 0.233350 0.287539 0.246808 0.291587 0.224438 0.227667 0.237244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C C C C C C C C C -0.263130 -0.198173 -0.207692 -0.153980 0.020881 0.492885 0.299678 0.449671 0.133254 -0.033181 -0.229554 -0.147123 -0.136021 -0.207610 -0.063353 0.368477 0.061487 -0.068586 -0.117929 0.00000 8.37200416e-01 4.12252065e-01 5.27471419e-01 3.20961257e+02 -1.39378611e+01 1.94151334e+02 -5.53243479e+00 -3.83353784e+00 7.65510482e+01 -6.4303 -3.9918 -3.1975 -0.0007 -0.0005 -0.0002 14.3500 21.9868 32.8469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2444 21.9012 32.8374 51.3358 62.6180 74.6163 128.7070 147.5506 172.3563 196.4835 226.0443 277.3662 318.2818 341.4643 349.3389 379.9714 408.1743 417.6909 430.8882 469.7534 510.3842 519.7354 542.7342 633.0695 639.5518 647.4567 656.5717 691.4057 695.9503 716.3677 737.4370 753.1654 799.5597 822.2883 832.3500 841.5046 853.9485 893.1138 928.7339 945.8690 968.1789 987.2907 988.6154 989.4880 1008.4009 1013.6448 1046.4092 1073.5075 1089.4415 1112.0513 1130.3004 1172.6575 1193.2059 1212.1684 1223.4289 1244.7266 1258.7730 1292.2056 1313.9819 1369.4811 1373.4134 1396.0404 1397.8548 1410.4890 1430.4292 1465.8704 1472.4411 1473.3957 1507.1994 1513.1896 1571.3301 1596.3207 1607.3069 1614.0782 1626.6549 2974.3977 3055.4572 3085.1671 3106.3718 3128.8410 3138.8164 3153.4894 3155.6238 3171.0641 3188.2233 3196.1953 3531.2183 1.0217 4.4623 5.5105 7.4369 8.2414 6.0350 4.7900 5.7204 4.9504 4.9206 6.6890 4.3970 5.1374 5.0921 5.5675 4.1438 2.9355 3.3113 6.7928 5.4203 5.0368 2.8947 5.5204 5.7186 1.5354 4.3891 4.6505 7.7531 2.5282 2.9853 6.1475 5.2793 7.7844 1.4787 1.4888 5.4335 1.2882 6.7282 1.5854 1.3495 1.3828 1.4225 3.7176 1.5267 2.9549 1.3705 1.5545 2.0234 1.8253 2.5108 1.3432 1.1403 1.1211 6.8467 2.6083 4.3563 1.9938 1.3564 1.4220 5.3561 9.6133 6.5176 1.2322 3.7365 3.3551 1.5028 1.5641 1.0870 2.4578 2.2835 6.7464 5.4865 4.8034 7.1108 6.3880 1.0389 1.0947 1.0998 1.0882 1.0911 1.0958 1.0882 1.0913 1.0943 1.0971 1.0944 1.0759 0.0001 0.0013 0.0035 0.0115 0.0190 0.0198 0.0468 0.0734 0.0866 0.1119 0.2014 0.1993 0.3066 0.3498 0.4003 0.3525 0.2882 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