Gaussian 09 GINC-KIMIK2033 CBGUSER 000225701 EM64L-G09RevD.01 9-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 270.1970999999998 0 1 AuxInfo=1/0/N:19,17,15,16,14,12,18,8,11,13,10,9,7,6,2,3,4,5,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1,18.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s7s9;s10;s2s9;s11s12;s8;s13;s15s16;s6s7;s18;s12;s14;s15;s16;s17;s7;s2;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26291.inp" -scrdir="/scratch/" chk=000225701.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 000225701 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 16 17 18 19 19 19 3 4 5 10 13 26 27 18 11 18 25 9 10 15 11 13 12 14 14 20 16 21 17 22 17 23 24 19 28 29 30 1.6927 1.4463 1.44 1.7012 1.3818 0.9891 0.9666 1.2091 1.4115 1.432 1.035 1.4385 1.4254 1.4304 1.4461 1.4343 1.3915 1.3979 1.3944 1.1026 1.3787 1.099 1.3717 1.1005 1.4164 1.0844 1.0923 1.5006 1.0993 1.1048 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 13 1 11 11 18 9 9 10 8 8 11 1 1 8 7 7 9 10 10 14 2 2 9 11 11 12 8 8 17 13 13 17 15 15 16 6 6 7 18 18 18 28 28 29 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 4 5 10 5 10 10 26 27 18 25 25 10 15 15 11 13 13 8 12 12 9 14 14 14 20 20 9 16 16 12 21 21 17 22 22 17 23 23 16 24 24 7 19 19 28 29 30 29 30 30 103.2577 105.158 101.0965 119.5071 111.1173 114.0693 112.5323 115.86 126.8156 117.1797 116.0034 119.4774 119.3122 121.2103 118.6516 115.7597 125.5886 123.2372 116.8105 119.931 119.9273 120.2833 119.7881 121.4604 120.1512 118.3877 116.5123 119.0721 124.4155 120.6657 120.6626 118.671 121.8516 119.6703 118.4657 118.2343 122.0187 119.747 120.3937 120.7459 118.8604 122.8219 124.3223 112.8558 112.7043 109.7803 112.7154 106.6821 107.9267 106.6827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 3 3 4 4 5 5 26 26 18 18 25 25 11 11 25 25 10 10 15 15 9 9 15 15 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 7 7 9 9 10 10 20 20 2 2 9 9 8 8 22 22 13 13 23 23 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 3 3 3 10 10 10 10 10 10 13 13 11 11 11 11 18 18 18 18 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 27 27 27 8 12 8 12 8 12 9 16 9 14 9 14 6 19 6 19 11 13 11 13 1 12 1 12 17 22 17 22 7 14 7 14 2 16 2 16 14 20 14 20 12 21 12 21 11 21 11 21 17 23 17 23 16 24 16 24 15 24 15 24 28 29 30 28 29 30 35.732 -90.2892 150.7818 77.5858 -100.7299 -173.3715 8.3128 -34.7134 146.9708 -179.7765 0.3673 -178.6614 1.7532 0.9024 -178.6831 -0.2095 179.8221 -179.7777 0.2539 -1.8736 177.9994 178.0184 -2.1086 -176.9315 1.3339 3.1786 -178.5559 1.7028 -176.9949 -178.4071 2.8951 -178.4973 1.0902 1.6434 -178.7692 -178.6373 1.2103 1.2256 -178.9268 178.4125 -1.8795 0.038 179.7461 179.8491 -0.4409 0.2631 179.9732 -0.8513 179.433 179.4357 -0.2801 -179.931 -0.039 0.225 -179.883 -0.2038 179.8806 178.5091 -1.4064 -0.7624 179.1547 179.343 -0.7399 118.8044 0.0435 -118.7253 -61.2278 -179.9887 61.2425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 160 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8674 LenP2D= 28160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.97D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00622 0.00759 0.01271 0.01433 0.01548 0.01604 0.01692 0.01807 0.01840 0.01847 0.01931 0.01933 0.02010 0.02046 0.02120 0.02134 0.02137 0.02165 0.02184 0.02275 0.02907 0.03927 0.07246 0.07515 0.10452 0.11911 0.14566 0.15482 0.15954 0.16000 0.16002 0.16003 0.16014 0.16032 0.16075 0.16147 0.16371 0.16923 0.19426 0.21208 0.22172 0.22816 0.23431 0.23813 0.24382 0.24699 0.25010 0.25048 0.25328 0.26094 0.29185 0.30087 0.31336 0.32636 0.33158 0.33433 0.33742 0.33784 0.33849 0.33936 0.34557 0.35493 0.37363 0.38089 0.38706 0.40197 0.41663 0.42002 0.42717 0.44823 0.45142 0.46467 0.47201 0.47993 0.49134 0.49595 0.50233 0.54060 0.62847 0.64811 0.76617 0.96796 0.97022 RFO step: Lambda=-3.56880444D-07. 1 2 3 0.00126050 0.00000127 0.00000000 0.00000127 0.00000028 0.00000028 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 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 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 3.52521 3.05653 3.06521 3.53648 2.68363 1.86543 1.89304 2.38957 2.66472 2.65191 1.94902 2.75722 2.70732 2.70839 2.75817 2.72437 2.62645 2.66504 2.67050 2.06837 2.63902 2.06062 2.63239 2.06340 2.68527 2.07372 2.06774 2.88661 2.08943 2.07705 2.08943 1.90750 1.86669 1.67979 2.07384 1.90113 1.99154 1.94314 1.86736 2.24653 1.99735 2.03931 2.03577 2.10271 2.14470 2.08171 2.02622 2.17525 2.12401 1.99747 2.16161 2.07487 2.11137 2.09695 2.08373 2.09735 2.10208 2.05802 2.08407 2.14109 2.10651 2.07134 2.10531 2.10342 2.08423 2.09541 2.09097 2.09679 2.09543 2.10195 2.09668 2.08455 2.17213 2.13912 1.97194 1.93935 1.89730 1.93938 1.90107 1.88503 1.90106 1.21377 -1.05242 -3.10448 1.25163 -1.87629 -3.06135 0.09391 -0.69853 2.45673 3.14081 -0.00157 3.14090 0.00039 -0.00308 3.13960 -0.00123 3.14072 -3.14038 0.00156 0.00118 3.13746 3.14132 -0.00558 -3.13443 -0.00782 0.00865 3.13526 0.00593 -3.11926 -3.13721 0.02078 3.14093 -0.00174 0.00513 -3.13753 -3.14042 0.00199 -0.00446 3.13795 -3.14091 -0.00677 0.01468 -3.13436 -3.13417 0.00021 0.00852 -3.14029 -0.01474 3.13420 3.13432 0.00008 -3.13936 0.00063 0.00141 3.14139 -0.00239 -3.14124 3.12270 -0.01615 -0.00127 3.13760 -3.14126 -0.00239 2.09223 0.00036 -2.09151 -1.04970 -3.14157 1.04973 0.00011 0.00000 0.00000 0.00003 -0.00012 0.00000 -0.00001 -0.00023 0.00013 0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00002 0.00006 -0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00011 0.00004 0.00006 0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00009 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00008 0.00000 -0.00004 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00001 -0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00007 0.00007 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00012 0.00009 0.00006 -0.00014 -0.00003 -0.00013 -0.00018 0.00024 0.00008 0.00004 0.00008 -0.00022 0.00000 -0.00002 0.00009 -0.00010 0.00004 0.00011 -0.00003 -0.00008 -0.00005 -0.00012 0.00003 0.00009 -0.00008 0.00001 -0.00026 -0.00001 0.00003 -0.00001 -0.00057 0.00016 -0.00001 0.00011 0.00005 0.00018 0.00022 -0.00012 -0.00019 -0.00019 0.00038 -0.00013 0.00001 0.00012 -0.00004 -0.00009 0.00013 -0.00025 -0.00006 0.00030 -0.00008 -0.00001 0.00009 -0.00016 0.00009 0.00007 -0.00001 -0.00010 0.00011 -0.00007 0.00000 0.00006 0.00000 0.00007 -0.00007 -0.00011 0.00017 -0.00006 0.00009 -0.00004 -0.00005 0.00000 -0.00006 0.00005 0.00015 0.00003 0.00015 -0.00011 -0.00012 -0.00010 -0.00222 -0.00209 -0.00232 0.00116 0.00149 0.00055 0.00088 0.00093 0.00126 -0.00002 0.00022 0.00019 0.00015 0.00098 0.00095 0.00044 0.00026 -0.00037 -0.00055 0.00022 -0.00013 0.00041 0.00007 0.00018 -0.00019 -0.00003 -0.00039 -0.00005 -0.00010 0.00016 0.00011 -0.00013 -0.00009 0.00025 0.00028 0.00022 -0.00003 -0.00015 -0.00040 -0.00032 -0.00038 0.00003 -0.00004 -0.00004 0.00004 -0.00007 0.00001 0.00011 0.00003 0.00018 0.00010 -0.00028 -0.00023 -0.00002 0.00003 -0.00001 -0.00017 0.00004 -0.00012 0.00004 0.00020 -0.00001 0.00015 -0.00012 -0.00009 -0.00008 0.00005 0.00008 0.00010 0.00020 -0.00003 0.00011 0.00017 -0.00015 0.00002 0.00004 -0.00013 0.00009 0.00004 -0.00004 0.00014 0.00002 -0.00001 -0.00004 0.00002 0.00003 -0.00002 -0.00007 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00003 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00026 0.00020 0.00011 -0.00008 0.00002 0.00003 0.00007 0.00004 0.00023 0.00006 -0.00029 0.00000 -0.00001 0.00002 -0.00006 0.00000 0.00006 0.00020 -0.00022 0.00002 0.00008 -0.00010 0.00002 -0.00006 -0.00001 0.00007 0.00000 0.00007 -0.00007 0.00007 -0.00001 -0.00006 0.00001 -0.00004 0.00002 0.00010 -0.00002 -0.00007 -0.00003 0.00008 -0.00006 0.00009 0.00008 -0.00017 -0.00001 0.00014 0.00000 -0.00003 -0.00005 -0.00003 0.00396 0.00409 0.00396 0.00144 0.00126 0.00121 0.00103 0.00114 0.00096 0.00011 0.00006 -0.00018 0.00071 0.00009 0.00098 -0.00002 -0.00008 -0.00029 -0.00035 0.00052 0.00057 -0.00011 -0.00006 -0.00049 -0.00029 0.00016 0.00036 0.00021 0.00036 -0.00047 -0.00031 0.00036 -0.00052 0.00031 -0.00058 -0.00018 -0.00013 -0.00013 -0.00008 0.00023 -0.00002 0.00004 -0.00021 -0.00064 -0.00058 0.00026 0.00032 -0.00002 -0.00007 0.00023 0.00017 0.00023 0.00002 0.00018 -0.00003 -0.00016 -0.00004 -0.00032 -0.00020 -0.00003 -0.00015 0.00018 0.00006 -0.00009 -0.00013 -0.00017 -0.00003 -0.00007 -0.00011 -0.00021 0.00009 0.00021 0.00023 -0.00029 -0.00002 -0.00009 -0.00031 0.00033 0.00013 0.00001 0.00022 -0.00020 -0.00002 -0.00005 0.00012 -0.00007 0.00002 0.00004 -0.00002 -0.00008 -0.00003 -0.00012 0.00002 0.00004 -0.00005 0.00001 -0.00023 0.00002 0.00004 0.00000 -0.00082 0.00036 0.00010 0.00003 0.00007 0.00021 0.00030 -0.00008 0.00005 -0.00014 0.00009 -0.00013 -0.00001 0.00014 -0.00010 -0.00009 0.00018 -0.00005 -0.00028 0.00032 0.00000 -0.00011 0.00011 -0.00021 0.00007 0.00014 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00015 -0.00013 0.00006 0.00005 -0.00011 0.00010 0.00002 -0.00012 0.00014 0.00017 0.00014 -0.00015 -0.00018 -0.00013 0.00173 0.00201 0.00164 0.00259 0.00274 0.00176 0.00191 0.00207 0.00222 0.00008 0.00027 0.00001 0.00086 0.00107 0.00192 0.00042 0.00018 -0.00066 -0.00090 0.00074 0.00045 0.00030 0.00001 -0.00032 -0.00049 0.00014 -0.00003 0.00016 0.00026 -0.00031 -0.00021 0.00023 -0.00062 0.00055 -0.00030 0.00004 -0.00016 -0.00028 -0.00048 -0.00009 -0.00040 0.00007 -0.00024 -0.00068 -0.00054 0.00019 0.00032 0.00009 -0.00004 0.00041 0.00027 -0.00005 -0.00021 0.00016 0.00000 -0.00017 -0.00021 -0.00027 -0.00032 0.00001 0.00006 0.00017 0.00021 -0.00021 -0.00022 -0.00025 0.00002 0.00002 -0.00001 3.52500 3.05662 3.06542 3.53671 2.68334 1.86541 1.89295 2.38926 2.66505 2.65204 1.94903 2.75744 2.70712 2.70838 2.75812 2.72449 2.62638 2.66506 2.67054 2.06834 2.63894 2.06059 2.63227 2.06342 2.68532 2.07366 2.06775 2.88639 2.08945 2.07709 2.08943 1.90667 1.86705 1.67990 2.07388 1.90120 1.99175 1.94344 1.86728 2.24657 1.99721 2.03940 2.03564 2.10271 2.14484 2.08161 2.02613 2.17543 2.12397 1.99719 2.16194 2.07487 2.11126 2.09705 2.08352 2.09743 2.10221 2.05802 2.08404 2.14113 2.10652 2.07133 2.10532 2.10343 2.08427 2.09537 2.09095 2.09693 2.09530 2.10201 2.09673 2.08445 2.17222 2.13914 1.97182 1.93949 1.89746 1.93952 1.90092 1.88485 1.90093 1.21550 -1.05041 -3.10284 1.25423 -1.87355 -3.05960 0.09581 -0.69646 2.45895 3.14089 -0.00129 3.14091 0.00126 -0.00201 3.14152 -0.00081 3.14090 -3.14104 0.00067 0.00192 3.13791 -3.14156 -0.00558 -3.13475 -0.00831 0.00879 3.13523 0.00609 -3.11900 -3.13752 0.02057 3.14115 -0.00236 0.00568 -3.13783 -3.14038 0.00183 -0.00473 3.13747 -3.14100 -0.00717 0.01475 -3.13460 -3.13484 -0.00033 0.00871 -3.13996 -0.01465 3.13416 3.13473 0.00035 -3.13941 0.00042 0.00157 3.14139 -0.00256 -3.14145 3.12243 -0.01646 -0.00126 3.13765 -3.14109 -0.00218 2.09202 0.00015 -2.09176 -1.04968 -3.14156 1.04972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000036 0.008005 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.535214e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 16 17 18 19 19 19 3 4 5 10 13 26 27 18 11 18 25 9 10 15 11 13 12 14 14 20 16 21 17 22 17 23 24 19 28 29 30 1.8655 1.6174 1.622 1.8714 1.4201 0.9871 1.0018 1.2645 1.4101 1.4033 1.0314 1.4591 1.4327 1.4332 1.4596 1.4417 1.3899 1.4103 1.4132 1.0945 1.3965 1.0904 1.393 1.0919 1.421 1.0974 1.0942 1.5275 1.1057 1.0991 1.1057 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 5 13 1 11 11 18 9 9 10 8 8 11 1 1 8 7 7 9 10 10 14 2 2 9 11 11 12 8 8 17 13 13 17 15 15 16 6 6 7 18 18 18 28 28 29 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 4 5 10 5 10 10 26 27 18 25 25 10 15 15 11 13 13 8 12 12 9 14 14 14 20 20 9 16 16 12 21 21 17 22 22 17 23 23 16 24 24 7 19 19 28 29 30 29 30 30 109.2916 106.9536 96.2451 118.8224 108.9267 114.1067 111.3337 106.9918 128.7164 114.4395 116.8439 116.641 120.4765 122.8825 119.2732 116.0936 124.6324 121.697 114.4467 123.8513 118.8815 120.9724 120.1461 119.3889 120.1695 120.4402 117.9161 119.4085 122.6754 120.6941 118.6791 120.6255 120.5172 119.4177 120.0584 119.8036 120.1371 120.0593 120.4329 120.1309 119.4361 124.4536 122.5625 112.9839 111.1167 108.7071 111.1184 108.9233 108.0043 108.9228 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 4 5 10 3 3 4 4 5 5 26 26 18 18 25 25 11 11 25 25 10 10 15 15 9 9 15 15 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 7 7 9 9 10 10 20 20 2 2 9 9 8 8 22 22 13 13 23 23 6 6 6 7 7 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 3 3 3 10 10 10 10 10 10 13 13 11 11 11 11 18 18 18 18 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 27 27 27 8 12 8 12 8 12 9 16 9 14 9 14 6 19 6 19 11 13 11 13 1 12 1 12 17 22 17 22 7 14 7 14 2 16 2 16 14 20 14 20 12 21 12 21 11 21 11 21 17 23 17 23 16 24 16 24 15 24 15 24 28 29 30 28 29 69.5439 -60.2993 -177.8738 71.7132 -107.5037 -175.4027 5.3804 -40.0228 140.7603 179.9554 -0.0897 179.9605 0.0225 -0.1764 179.8856 -0.0702 179.9499 -179.9305 0.0896 0.0678 179.7634 -180.0156 -0.32 -179.5898 -0.4482 0.4958 179.6374 0.34 -178.7207 -179.7488 1.1905 179.9618 -0.0997 0.294 -179.7675 -179.9327 0.1139 -0.2553 179.7913 -179.961 -0.3879 0.8413 -179.5856 -179.5747 0.0122 0.4881 -179.9251 -0.8446 179.5766 179.5835 0.0047 -179.872 0.0359 0.0808 179.9886 -0.137 -179.9799 178.9176 -0.9252 -0.0729 179.771 -179.9808 -0.1369 119.8762 0.0208 -119.835 -60.1435 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.1970999999998 AuxInfo=1/0/N:19,17,15,16,14,12,18,8,11,13,10,9,7,6,2,3,4,5,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1,18.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s7s9;s10;s2s9;s11s12;s8;s13;s15s16;s6s7;s18;s12;s14;s15;s16;s17;s7;s2;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.418231 0.000000 1.692693 6.759387 0.000000 1.446322 7.463171 2.465755 0.000000 1.439983 6.759715 2.492680 2.493385 0.000000 6.712411 4.922596 7.292880 6.822765 7.770718 0.000000 5.941942 2.613278 6.470778 6.536013 6.727466 2.321510 0.000000 2.753928 3.684043 3.348937 3.931745 3.161737 5.322328 3.773925 0.000000 4.068143 2.394946 4.578696 5.068460 4.576958 4.369056 2.473865 1.438452 0.000000 1.701242 4.866256 2.620666 2.599815 2.639319 5.193149 4.245026 1.425371 2.473597 0.000000 4.531348 2.893378 5.118823 5.176888 5.340235 2.935382 1.411477 2.480931 1.446073 2.833653 0.000000 2.639296 5.085189 3.480890 2.858121 3.809558 4.089198 3.715508 2.438674 2.828018 1.391479 2.426240 0.000000 5.184215 1.381786 5.543306 6.333169 5.428061 5.225839 2.985681 2.432999 1.434258 3.747954 2.561688 4.258923 0.000000 3.957607 4.287876 4.656297 4.245474 5.013810 2.770405 2.436468 2.830779 2.460439 2.430163 1.397902 1.394360 3.809672 0.000000 3.106330 4.144590 3.489805 4.507500 2.906898 6.695352 4.948746 1.430424 2.475869 2.488135 3.788223 3.753018 2.762819 4.260958 0.000000 5.384110 2.379411 5.631237 6.700399 5.302948 6.591470 4.364048 2.843157 2.488615 4.268258 3.832036 5.113292 1.378717 4.948040 2.419400 0.000000 4.474203 3.664575 4.701083 5.879139 4.151204 7.225576 5.184991 2.449187 2.860129 3.748627 4.305170 4.887752 2.398868 5.115657 1.371687 1.416364 0.000000 6.865137 3.888869 7.408107 7.217014 7.789556 1.209073 1.431999 5.022224 3.834569 5.222876 2.542696 4.369580 4.412301 2.975356 6.288267 5.790316 6.605651 0.000000 8.275366 4.197863 8.771457 8.695778 9.127257 2.399932 2.443709 6.217628 4.891819 6.602080 3.807544 5.841240 5.100955 4.451051 7.362322 6.426208 7.454475 1.500600 0.000000 2.771109 6.163434 3.621050 2.403435 4.063591 4.467172 4.585219 3.441981 3.930431 2.166370 3.412374 1.102591 5.361415 2.149842 4.650792 6.189863 5.870178 4.996950 6.496856 0.000000 4.787330 4.983227 5.466750 4.802332 5.925939 2.024044 2.684123 3.929316 3.465040 3.411531 2.174587 2.149978 4.726502 1.098982 5.359429 5.944530 6.196582 2.646287 4.135593 2.445851 0.000000 2.678796 5.244580 3.044224 4.108594 2.091363 7.502297 5.921185 2.194469 3.473066 2.727028 4.671409 4.111245 3.862805 4.902555 1.100504 3.408587 2.128763 7.208311 8.356484 4.824514 5.978309 0.000000 6.431478 2.640876 6.609679 7.768234 6.263356 7.323124 5.024782 3.927460 3.473121 5.352413 4.719208 6.175942 2.159225 5.924133 3.395338 1.084428 2.169390 6.411370 6.837203 7.259532 6.876401 4.290423 0.000000 5.075996 4.541201 5.195941 6.511561 4.496742 8.316509 6.252891 3.442052 3.952297 4.632830 5.397313 5.860044 3.384156 6.180715 2.146275 2.166241 1.092272 7.678839 8.479119 6.791526 7.268162 2.454906 2.481716 0.000000 6.506212 1.804005 6.975436 7.256933 7.143176 3.200832 1.035005 4.054635 2.626885 4.813289 2.097169 4.520519 2.594469 3.351278 5.010666 3.919171 4.966170 2.102727 2.509767 5.471409 3.709913 6.061833 4.395512 5.975570 0.000000 7.165685 0.989114 7.444341 8.288221 7.378807 5.818122 3.539721 4.414128 3.254540 5.690885 3.879421 6.020444 1.983725 5.271544 4.616716 2.448165 3.856479 4.727749 4.813620 7.108910 5.970422 5.695457 2.274686 4.554385 2.631014 0.000000 2.286204 7.709976 0.966572 2.594844 2.984068 7.981724 7.328294 4.304626 5.525745 3.469882 5.985344 4.172928 6.505800 5.400695 4.409676 6.574579 5.602511 8.188529 9.576316 4.093758 6.114043 3.854174 7.535229 6.017523 7.876064 8.396381 0.000000 8.590962 4.013974 8.899733 9.115289 9.438508 3.129834 2.763577 6.404124 5.034760 6.914760 4.121502 6.269230 5.047790 4.915747 7.456074 6.309144 7.422942 2.175696 1.099292 6.989162 4.720928 8.486139 6.615836 8.408999 2.572639 4.508519 9.710524 0.000000 8.996450 5.301322 9.502421 9.275851 9.926681 2.556539 3.387318 7.126592 5.861047 7.364581 4.661743 6.457318 6.173212 5.068969 8.335992 7.511857 8.503471 2.143466 1.104792 6.973746 4.534978 9.296960 7.940601 9.541857 3.593413 5.910045 10.257635 1.768127 0.000000 8.596563 4.080775 9.226618 9.084866 9.310465 3.129523 2.763823 6.404976 5.046430 6.911284 4.123262 6.261087 5.080511 4.905275 7.453228 6.336846 7.431584 2.175787 1.099236 6.977508 4.701764 8.468314 6.655197 8.414409 2.575793 4.582072 10.074969 1.777819 1.768089 0.000000 0.5673546 0.2364358 0.1733131 -18.75301 -14.04555 -10.02524 -9.99862 -9.98410 -9.95099 -9.94936 -9.94450 -9.93403 -9.92666 -9.92362 -9.91553 -9.91287 -9.90886 -7.94376 -5.96319 -5.96099 -5.95932 -1.11082 -1.02090 -1.00162 -0.97716 -0.94556 -0.87772 -0.82758 -0.78451 -0.75002 -0.70849 -0.69797 -0.69590 -0.64153 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74092 1.22756 0.97506 1.00595 1.16658 0.34543 1.80127 1.80104 1.79691 0.20771 0.20702 0.20912 0.76881 0.76554 0.70691 0.46499 0.22815 0.44770 1.13218 0.85961 0.93370 0.89597 1.07508 1.09542 1.32272 0.32226 0.34670 0.53912 1.13233 0.85949 0.93715 0.93333 1.18448 1.24805 1.02891 0.44642 0.50614 0.34933 1.13252 0.85904 0.95820 1.00705 1.23657 0.96087 1.21956 0.46107 0.26404 0.45510 1.13252 0.85904 0.95868 1.01373 1.14934 1.12344 1.14468 0.39066 0.36523 0.39037 1.13242 0.85925 0.97142 0.83680 1.32780 1.08898 1.00384 0.41288 0.20416 0.36669 1.15917 0.83107 0.82244 0.77176 0.95606 1.01867 1.13681 0.10318 0.19873 0.47948 1.17432 0.81373 0.75323 0.45906 0.91758 0.92282 0.77427 -0.47557 -0.16163 0.19534 1.17421 0.81379 0.74327 0.48279 0.91510 0.89587 0.83877 -0.09564 -0.03421 0.23648 1.17408 0.81379 0.73479 0.60525 0.84738 0.95537 0.91337 -0.03428 0.18857 0.25470 1.17440 0.81386 0.76751 0.33017 0.82923 0.95964 0.78037 -0.06569 -0.11256 0.18807 1.17438 0.81392 0.75336 0.58312 0.93424 0.95985 0.72230 -0.01816 0.15230 0.20731 1.17439 0.81380 0.77361 0.30022 0.75788 0.96551 0.82972 0.00606 -0.11478 0.19375 1.17427 0.81403 0.74656 0.56812 0.93641 0.94075 0.77993 0.05381 0.11715 0.23573 1.17429 0.81397 0.74808 0.57789 0.96506 0.91256 0.76930 0.18031 0.06289 0.22259 1.17426 0.81411 0.74348 0.53690 0.92445 0.92126 0.81901 0.15567 0.11435 0.27185 1.17438 0.81406 0.75583 0.52464 0.91827 0.95447 0.74780 0.02203 0.09009 0.23306 1.17453 0.81412 0.79755 0.21690 0.90564 0.85838 0.73199 0.05037 0.06269 0.14902 1.17415 0.81428 0.72489 0.72284 0.88259 0.94435 0.93223 0.16332 0.25356 0.20780 0.50459 0.21123 0.49800 0.18167 0.50351 0.19789 0.51712 0.25074 0.51620 0.24545 0.47338 0.13419 0.47383 0.14373 0.47788 0.12273 0.50636 0.24676 0.50305 0.23044 0.50639 0.24726 6.1739 -6.3655 1.2734 8.9587 -113.0434 -108.0415 -120.7628 -10.6211 -8.7885 3.0234 0.9058 5.9077 -6.8135 -10.6211 -8.7885 3.0234 173.5682 -137.3519 -8.6430 30.8455 -58.8731 44.1990 16.0566 5.0456 5.0757 -18.5428 -4797.8907 -1970.9765 -243.3284 -26.8822 -206.2712 -7.9252 -7.0217 14.9164 -4.3202 -1284.1660 -859.9875 -426.5320 73.4369 -16.2579 -10.0036 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 0 270.1970999999998 AuxInfo=1/0/N:19,17,15,16,14,12,18,8,11,13,10,9,7,6,2,3,4,5,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1,18.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s7s9;s10;s2s9;s11s12;s8;s13;s15s16;s6s7;s18;s12;s14;s15;s16;s17;s7;s2;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.632309 0.000000 1.865461 6.877517 0.000000 1.617445 7.746177 2.844248 0.000000 1.622042 7.060248 2.806354 2.788686 0.000000 6.947969 4.941432 7.572983 7.028563 8.097913 0.000000 6.092054 2.604363 6.585717 6.710721 6.975951 2.361388 0.000000 2.893471 3.759442 3.390964 4.178488 3.422880 5.441039 3.799097 0.000000 4.220819 2.451978 4.652780 5.295090 4.836762 4.442940 2.471212 1.459059 0.000000 1.871424 4.912273 2.782391 2.842881 2.934772 5.273246 4.225259 1.432654 2.460884 0.000000 4.682437 2.936524 5.245425 5.358965 5.597783 3.001240 1.410108 2.518295 1.459563 2.815159 0.000000 2.754409 5.168441 3.670293 2.985872 4.044914 4.207753 3.747142 2.490491 2.865041 1.389859 2.453681 0.000000 5.354046 1.420116 5.598859 6.590565 5.696051 5.261940 2.960363 2.461232 1.441673 3.757045 2.569130 4.304854 0.000000 4.096478 4.345087 4.834831 4.383597 5.262968 2.865425 2.454403 2.881749 2.487302 2.420012 1.410276 1.413168 3.835442 0.000000 3.217657 4.240769 3.429347 4.768760 3.150715 6.814850 4.981713 1.433221 2.510813 2.517176 3.834053 3.803886 2.820708 4.314966 0.000000 5.522625 2.431999 5.611862 6.960177 5.532556 6.645766 4.356725 2.840574 2.490493 4.272539 3.846916 5.152765 1.396512 4.976905 2.442322 0.000000 4.607533 3.733935 4.646490 6.160931 4.385299 7.317420 5.198467 2.454015 2.881177 3.780502 4.339925 4.944480 2.437637 5.165409 1.393002 1.420985 0.000000 7.033259 3.813957 7.573804 7.393776 8.044496 1.264507 1.403332 5.049486 3.819415 5.221632 2.536366 4.428041 4.352227 3.015772 6.313370 5.748193 6.597167 0.000000 8.455763 4.068291 8.923424 8.897812 9.385493 2.451846 2.444739 6.240820 4.874042 6.609676 3.819312 5.920063 5.015045 4.514944 7.375265 6.353142 7.419060 1.527531 0.000000 2.818102 6.243663 3.819270 2.425895 4.232147 4.622548 4.633589 3.472639 3.959514 2.158412 3.445713 1.094532 5.398910 2.182278 4.675123 6.214779 5.906228 5.094844 6.619703 0.000000 4.933491 4.994927 5.678586 4.926892 6.174456 2.102270 2.671205 3.972162 3.468975 3.412601 2.157296 2.180849 4.719930 1.090433 5.405382 5.948294 6.229870 2.679222 4.198504 2.523200 0.000000 2.748368 5.332528 2.920478 4.361646 2.336305 7.615857 5.942878 2.187167 3.495558 2.758972 4.703364 4.146256 3.912499 4.942218 1.091906 3.432724 2.157876 7.228256 8.366849 4.830589 6.016963 0.000000 6.584702 2.660434 6.597098 8.045352 6.497071 7.358667 5.008545 3.937933 3.479449 5.369862 4.733365 6.224297 2.166398 5.955581 3.433434 1.097364 2.187587 6.349242 6.728527 7.294889 6.877556 4.335194 0.000000 5.195661 4.607870 5.103447 6.798922 4.702726 8.409528 6.267669 3.447623 3.975306 4.673382 5.434125 5.919195 3.423983 6.233099 2.160551 2.178242 1.094201 7.669520 8.437524 6.828389 7.305317 2.489230 2.508400 0.000000 6.605913 1.732455 7.003178 7.405015 7.335791 3.245371 1.031377 4.016012 2.564307 4.743438 2.062903 4.515696 2.502122 3.343863 4.979652 3.851900 4.913335 2.083321 2.512971 5.483131 3.686408 6.021021 4.322644 5.924779 0.000000 7.356232 0.987142 7.519053 8.561526 7.647772 5.841759 3.543380 4.462896 3.291526 5.720230 3.917109 6.091207 2.002790 5.322859 4.684966 2.482806 3.898018 4.664952 4.691420 7.176057 5.981544 5.758293 2.277828 4.594237 2.596996 0.000000 2.361285 7.826203 1.001753 3.078320 2.962316 8.516317 7.581963 4.304770 5.617851 3.676767 6.232700 4.539537 6.518914 5.770926 4.164977 6.418776 5.338160 8.557697 9.919195 4.543066 6.579009 3.459652 7.365905 5.642260 7.998661 8.433598 0.000000 8.727122 3.870766 8.976452 9.280779 9.670019 3.176218 2.743363 6.378732 4.979901 6.876118 4.101632 6.305325 4.931360 4.942739 7.415827 6.199191 7.337535 2.184683 1.105681 7.065672 4.747476 8.437295 6.474544 8.314226 2.553891 4.376370 9.974787 0.000000 9.174880 5.167026 9.675315 9.461194 10.181676 2.560753 3.367208 7.147555 5.836443 7.370445 4.658488 6.529989 6.082639 5.119487 8.347199 7.434652 8.466038 2.149047 1.099126 7.099521 4.589219 9.306965 7.827032 9.498565 3.584434 5.781136 10.659366 1.794113 0.000000 8.730603 3.872556 9.324705 9.260108 9.497104 3.176020 2.743402 6.379251 4.979896 6.876936 4.102091 6.308657 4.932827 4.943366 7.415953 6.201245 7.338646 2.184703 1.105679 7.070505 4.747956 8.433206 6.477301 8.314911 2.554943 4.379449 10.319493 1.789076 1.794106 0.000000 0.5493685 0.2237528 0.1661476 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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8616 LenP2D= 27802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 211 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1290.75512777726 -1290.97655156759 -0.221423790323 -1291.18026082047 -0.203709252888 -1288.05374470573 3.126516114739 -1291.02015849569 -2.966413789951 -1291.36593055980 -0.345772064113 -1291.40529929246 -0.039368732658 -1291.41335234636 -0.008053053908 -1291.41446022440 -0.001107878036 -1291.41461853623 -0.000158311830 -1291.41462225846 -0.000003722229 -1291.41462429173 -0.000002033269 -1291.41458360552 0.000040686209 -1291.41458379763 -0.000000192115 -1291.41458373398 0.000000063657 -1291.41458392821 -0.000000194238 -1291.41458394297 -0.000000014756 -1291.41458394336 -0.000000000391 -1291.41458394349 -0.000000000134 -1291.41458394351 -0.000000000018 -1291.41458394352 -0.000000000007 -1291.41458394 21 1.288365203436e+03 -6.224019925108e+03 2.049720252296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42901700e+00 -2.50438569e+00 5.01013250e-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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.061541743 -0.023787869 0.074209652 0.030608952 -0.006713517 0.000572156 0.016103194 -0.032258675 0.053949808 -0.023450725 0.183986089 -0.030468745 -0.106781123 -0.121920407 -0.103034371 -0.009311564 0.076539669 0.001279587 0.010718096 0.001682899 -0.000258006 -0.008476692 -0.009578916 0.000265945 -0.003305948 0.000251207 -0.000869757 0.063591255 -0.010510592 -0.002404150 0.016721327 -0.007616400 0.000853032 -0.009413362 0.014391481 0.001971255 0.000364015 0.006770591 -0.000408850 0.004866703 0.015019448 -0.001384054 -0.019731038 0.008990096 -0.000061887 -0.013595984 -0.000002030 -0.000495125 0.003736637 -0.016540211 0.000344797 -0.006369975 -0.073145589 -0.001434062 0.020344236 0.001347953 0.000207213 -0.000305286 -0.005535900 0.000188711 -0.002556678 -0.008211866 -0.000029886 0.006686818 -0.000012422 0.001129986 0.005066808 -0.006907449 0.000261467 -0.001962606 -0.000337828 -0.000103345 -0.007613117 0.003624809 0.001241398 -0.001145487 0.002171585 0.000032511 -0.018681685 0.015286313 0.004671806 -0.002009233 -0.003623168 0.003061183 -0.003697043 0.000176032 -0.000036722 -0.001942241 -0.003535330 -0.003251545 0.183986089 0.034372211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1291.49982104707 -1291.49985879162 -0.000037744548 -1291.49984596094 0.000012830679 -1291.49985975341 -0.000013792469 -1291.49985999686 -0.000000243445 -1291.49986016781 -0.000000170948 -1291.49986018463 -0.000000016821 -1291.49986018580 -0.000000001172 -1291.49986018598 -0.000000000181 -1291.49986018600 -0.000000000016 -1291.49986019 10 1.286362532049e+03 -6.131308491598e+03 2.004825617322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.318755 -18.841130 -18.799541 -18.781852 -18.781181 -18.756113 -14.050880 -10.024117 -10.007804 -9.988379 -9.967415 -9.960988 -9.960042 -9.940589 -9.938268 -9.934652 -9.923366 -9.921398 -9.915867 -7.909040 -5.928629 -5.927690 -5.926234 -1.015455 -1.000736 -0.968336 -0.915132 -0.896747 -0.881852 -0.825225 -0.780765 -0.741842 -0.710581 -0.697529 -0.686499 -0.642046 -0.613905 -0.600364 -0.578813 -0.548309 -0.534745 -0.500791 -0.485550 -0.474840 -0.472577 -0.455560 -0.444248 -0.429614 -0.423724 -0.421219 -0.408038 -0.402747 -0.392519 -0.384927 -0.380525 -0.368463 -0.365261 -0.364133 -0.354602 -0.347049 -0.345798 -0.328139 -0.313685 -0.295858 -0.282974 -0.271826 -0.263029 -0.255524 -0.253226 -0.245354 -0.242020 -0.219154 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5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74107 1.22732 0.97842 1.00443 1.15580 0.57271 1.79817 1.79651 1.79499 0.20903 0.20799 0.21015 0.71342 0.70508 0.66134 0.49950 0.28808 0.47102 1.13222 0.85958 0.93483 0.90582 1.05880 1.08961 1.32710 0.33612 0.34855 0.54614 1.13266 0.85920 0.96481 0.96005 1.06373 1.29378 0.97883 0.35567 0.56298 0.39183 1.13288 0.85884 0.98463 1.00954 1.24057 0.82110 1.19734 0.49775 0.28048 0.48046 1.13288 0.85888 0.98203 1.01512 1.11643 1.08200 1.05871 0.43917 0.41466 0.40555 1.13252 0.85918 0.97431 0.86278 1.32942 1.04174 1.00535 0.43761 0.22077 0.38353 1.15914 0.83108 0.82361 0.75953 0.96074 1.03111 1.13471 0.08718 0.19841 0.47101 1.17435 0.81377 0.75365 0.47070 0.90601 0.91717 0.78137 -0.47462 -0.18511 0.19697 1.17426 0.81381 0.74220 0.51298 0.90371 0.89062 0.83271 -0.08832 -0.04611 0.24122 1.17436 0.81375 0.73626 0.68134 0.75972 0.94441 0.88723 -0.01189 0.13347 0.26666 1.17440 0.81391 0.76537 0.33733 0.82529 0.95079 0.78585 -0.07446 -0.11025 0.19211 1.17438 0.81396 0.75524 0.57717 0.92404 0.96288 0.72857 -0.01861 0.14673 0.21059 1.17444 0.81383 0.76965 0.34432 0.74221 0.95631 0.82732 -0.00179 -0.10376 0.20130 1.17431 0.81404 0.74886 0.57457 0.92746 0.93757 0.77385 0.07767 0.11755 0.23571 1.17433 0.81400 0.75052 0.57534 0.95881 0.90549 0.76528 0.17657 0.08893 0.22510 1.17430 0.81413 0.74413 0.54495 0.91746 0.91502 0.81083 0.13791 0.10934 0.27113 1.17440 0.81410 0.75644 0.52853 0.91405 0.94647 0.74711 0.02189 0.08863 0.23667 1.17459 0.81416 0.79517 0.24831 0.89225 0.85019 0.72290 0.07264 0.05356 0.16254 1.17419 0.81429 0.72517 0.72633 0.87626 0.93783 0.92655 0.16805 0.24441 0.20247 0.50482 0.20098 0.50080 0.17295 0.50841 0.20334 0.51217 0.26390 0.51432 0.24649 0.47387 0.11953 0.47413 0.14002 0.47488 0.14611 0.50470 0.25571 0.50492 0.22641 0.50470 0.25560 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 S O O O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.964952 -0.538785 -0.563542 -0.503592 -0.505442 -0.247230 -0.456516 0.645731 0.022924 -0.385304 0.339657 -0.274947 0.276168 -0.381584 -0.434357 -0.439198 -0.228309 0.213686 -0.795543 0.294205 0.326243 0.288246 0.223928 0.239184 0.406599 0.385843 0.379014 0.239593 0.268670 0.239703 0.00000 1.97052880e+00 -3.03456705e+00 5.18812729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0086 -7.7131 1.3187 9.2907 -113.7473 -111.1950 -123.5358 -8.9701 -9.2215 1.0311 2.4121 4.9644 -7.3765 -8.9701 -9.2215 1.0311 133.2861 -159.2152 -9.8914 36.8635 -89.7608 55.4302 22.9198 -5.5912 0.9927 -8.2986 -5009.0500 -2049.8817 -281.6403 33.7349 -267.7359 49.3995 2.8650 26.7013 2.8337 -1406.2462 -930.1577 -453.3682 50.2928 5.2135 27.6038 0 -1291.4998602 9.996E-9 5.709E-5 1.7933373,3.6908851,-5.4842224,-6.6690222,-6.8559457,0.7666331 C01 [X(C12H11N1O5S1)] 1.9705288 -3.0345671 0.5188127 @ 0.000007528 -0.000029167 -0.000154014 -0.000138410 -0.000019738 0.000018952 -0.000031744 0.000062248 0.000142778 -0.000018002 0.000006907 0.000047612 0.000006155 0.000001897 -0.000008407 0.000062311 -0.000224034 0.000008732 0.000070121 -0.000000394 0.000042032 -0.000104683 0.000043027 0.000016478 0.000087540 0.000026117 -0.000045480 0.000103321 -0.000091660 -0.000018466 -0.000128943 -0.000016948 0.000061153 -0.000025590 0.000040414 0.000029746 0.000087510 -0.000060077 -0.000019050 -0.000021891 -0.000012480 -0.000018139 0.000035317 -0.000024135 -0.000004861 0.000027539 0.000021560 0.000012665 -0.000023224 0.000035894 -0.000009522 0.000024278 0.000249643 -0.000023393 -0.000075639 0.000022041 0.000001291 -0.000004425 -0.000000933 -0.000007182 -0.000008772 -0.000000805 -0.000001575 -0.000003811 -0.000002569 -0.000002414 -0.000015645 0.000001743 -0.000005503 0.000009499 -0.000006707 0.000008698 0.000009795 0.000007715 -0.000058035 0.000016785 -0.000000054 -0.000002523 0.000011115 -0.000012646 -0.000014622 0.000013982 -0.000005912 -0.000000772 0.000019870 -0.000007435 0.000000032 0.000008114 -0.000003512 0.000003790 270.1970999999998 AuxInfo=1/0/N:19,17,15,16,14,12,18,8,11,13,10,9,7,6,2,3,4,5,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1,18.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s7s9;s10;s2s9;s11s12;s8;s13;s15s16;s6s7;s18;s12;s14;s15;s16;s17;s7;s2;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000225701 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H11NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1970999999998 0 1 AuxInfo=1/0/N:19,17,15,16,14,12,18,8,11,13,10,9,7,6,2,3,4,5,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1,18.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s7s9;s10;s2s9;s11s12;s8;s13;s15s16;s6s7;s18;s12;s14;s15;s16;s17;s7;s2;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14682.inp" -scrdir="/scratch/" chk=000225701-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 000225701 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000232 0.000070 0.036111 0.010055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.878200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.6205289030 220 512 220 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 270.1970999999998 AuxInfo=1/0/N:19,17,15,16,14,12,18,8,11,13,10,9,7,6,2,3,4,5,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1,18.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s7s9;s10;s2s9;s11s12;s8;s13;s15s16;s6s7;s18;s12;s14;s15;s16;s17;s7;s2;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.632309 0.000000 1.865461 6.877517 0.000000 1.617444 7.746176 2.844247 0.000000 1.622041 7.060248 2.806354 2.788685 0.000000 6.947969 4.941432 7.572983 7.028563 8.097912 0.000000 6.092054 2.604363 6.585717 6.710721 6.975951 2.361388 0.000000 2.893471 3.759442 3.390965 4.178488 3.422880 5.441039 3.799097 0.000000 4.220818 2.451978 4.652780 5.295089 4.836762 4.442941 2.471212 1.459059 0.000000 1.871424 4.912272 2.782391 2.842881 2.934772 5.273246 4.225258 1.432654 2.460884 0.000000 4.682437 2.936523 5.245425 5.358965 5.597783 3.001240 1.410108 2.518294 1.459563 2.815158 0.000000 2.754409 5.168441 3.670293 2.985871 4.044914 4.207753 3.747142 2.490491 2.865041 1.389858 2.453681 0.000000 5.354046 1.420116 5.598859 6.590565 5.696050 5.261940 2.960364 2.461232 1.441673 3.757044 2.569130 4.304854 0.000000 4.096477 4.345088 4.834831 4.383596 5.262967 2.865426 2.454403 2.881748 2.487303 2.420012 1.410277 1.413168 3.835442 0.000000 3.217657 4.240769 3.429348 4.768760 3.150716 6.814849 4.981712 1.433221 2.510812 2.517176 3.834052 3.803886 2.820707 4.314966 0.000000 5.522625 2.431998 5.611863 6.960176 5.532557 6.645766 4.356724 2.840573 2.490492 4.272539 3.846915 5.152765 1.396511 4.976905 2.442321 0.000000 4.607533 3.733935 4.646490 6.160930 4.385299 7.317420 5.198467 2.454014 2.881177 3.780502 4.339925 4.944479 2.437637 5.165409 1.393002 1.420986 0.000000 7.033259 3.813958 7.573805 7.393776 8.044496 1.264507 1.403333 5.049487 3.819416 5.221632 2.536367 4.428042 4.352227 3.015773 6.313370 5.748193 6.597167 0.000000 8.455764 4.068292 8.923425 8.897811 9.385493 2.451846 2.444740 6.240820 4.874043 6.609676 3.819312 5.920063 5.015046 4.514945 7.375265 6.353142 7.419060 1.527531 0.000000 2.818103 6.243663 3.819270 2.425895 4.232147 4.622548 4.633589 3.472639 3.959514 2.158412 3.445713 1.094532 5.398910 2.182277 4.675123 6.214778 5.906228 5.094844 6.619703 0.000000 4.933491 4.994926 5.678586 4.926891 6.174456 2.102270 2.671205 3.972161 3.468975 3.412600 2.157296 2.180849 4.719930 1.090433 5.405381 5.948293 6.229870 2.679222 4.198504 2.523199 0.000000 2.748368 5.332527 2.920479 4.361645 2.336306 7.615857 5.942877 2.187167 3.495558 2.758973 4.703363 4.146256 3.912498 4.942218 1.091906 3.432724 2.157875 7.228256 8.366849 4.830589 6.016963 0.000000 6.584702 2.660434 6.597099 8.045352 6.497071 7.358667 5.008544 3.937933 3.479449 5.369862 4.733365 6.224296 2.166397 5.955581 3.433434 1.097364 2.187587 6.349242 6.728528 7.294889 6.877556 4.335193 0.000000 5.195661 4.607870 5.103447 6.798921 4.702726 8.409528 6.267669 3.447623 3.975306 4.673382 5.434124 5.919194 3.423983 6.233099 2.160551 2.178243 1.094201 7.669520 8.437525 6.828389 7.305316 2.489229 2.508401 0.000000 6.605913 1.732455 7.003179 7.405015 7.335792 3.245371 1.031377 4.016012 2.564308 4.743438 2.062904 4.515696 2.502123 3.343863 4.979652 3.851899 4.913336 2.083321 2.512971 5.483131 3.686408 6.021021 4.322644 5.924779 0.000000 7.356232 0.987143 7.519054 8.561526 7.647772 5.841760 3.543380 4.462896 3.291526 5.720230 3.917110 6.091207 2.002790 5.322859 4.684966 2.482805 3.898018 4.664953 4.691421 7.176057 5.981544 5.758293 2.277827 4.594237 2.596996 0.000000 2.361286 7.826203 1.001752 3.078319 2.962317 8.516317 7.581963 4.304771 5.617851 3.676768 6.232700 4.539537 6.518915 5.770926 4.164977 6.418777 5.338161 8.557698 9.919195 4.543067 6.579009 3.459652 7.365905 5.642260 7.998662 8.433598 0.000000 8.727121 3.870766 8.976452 9.280778 9.670019 3.176217 2.743363 6.378731 4.979901 6.876117 4.101632 6.305324 4.931360 4.942739 7.415826 6.199190 7.337535 2.184682 1.105680 7.065671 4.747475 8.437294 6.474544 8.314226 2.553890 4.376370 9.974787 0.000000 9.174880 5.167026 9.675316 9.461194 10.181676 2.560754 3.367209 7.147555 5.836443 7.370445 4.658489 6.529990 6.082640 5.119488 8.347199 7.434652 8.466039 2.149047 1.099125 7.099521 4.589219 9.306965 7.827033 9.498566 3.584434 5.781137 10.659366 1.794113 0.000000 8.730603 3.872556 9.324706 9.260108 9.497104 3.176020 2.743402 6.379251 4.979897 6.876935 4.102091 6.308657 4.932827 4.943366 7.415953 6.201245 7.338646 2.184703 1.105679 7.070505 4.747956 8.433206 6.477301 8.314911 2.554943 4.379449 10.319494 1.789076 1.794106 0.000000 C12H11NO5S 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 0 270.1970999999998 AuxInfo=1/0/N:19,17,15,16,14,12,18,8,11,13,10,9,7,6,2,3,4,5,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1,18.1/rA:30SOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s7s9;s10;s2s9;s11s12;s8;s13;s15s16;s6s7;s18;s12;s14;s15;s16;s17;s7;s2;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5493686 0.2237528 0.1661476 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= 9870 NPrTT= 50517 LenC2= 8616 LenP2D= 27802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1290.78259747770 -1290.88538708680 -0.102789609101 -1287.71155414788 3.173832938919 -1290.95284125434 -3.241287106455 -1290.59213815021 0.360703104129 -1291.48360554596 -0.891467395753 -1291.49352710917 -0.009921563209 -1291.49704062877 -0.003513519596 -1291.49949300030 -0.002452371534 -1291.49980618713 -0.000313186831 -1291.49983685709 -0.000030669955 -1291.49984120520 -0.000004348110 -1291.49991029006 -0.000069084863 -1291.49990390675 0.000006383307 -1291.49991099698 -0.000007090223 -1291.49991113266 -0.000000135688 -1291.49991124577 -0.000000113110 -1291.49991127058 -0.000000024805 -1291.49991127147 -0.000000000894 -1291.49991127168 -0.000000000211 -1291.49991127177 -0.000000000085 -1291.49991127177 -0.000000000002 -1291.49991127 22 1.286362434448e+03 -6.131308505857e+03 2.004825631234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906099. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 8.41D+02 1.66D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 3.37D+02 3.00D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 1.20D+00 1.82D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 9.53D-04 3.53D-03. 78 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 3.57D-07 5.14D-05. 18 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 2.78D-11 5.20D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 5.49D-15 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 459 with 93 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. 276.271 6.027 223.259 -1.292 0.979 92.132 535.339 25.601 546.586 -20.834 -0.011 192.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2041.700S Sat Dec 9 13:58:30 2017 -88.31875 -18.84113 -18.79954 -18.78186 -18.78119 -18.75611 -14.05088 -10.02412 -10.00780 -9.98837 -9.96743 -9.96099 -9.96004 -9.94059 -9.93827 -9.93465 -9.92337 -9.92140 -9.91587 -7.90904 -5.92863 -5.92769 -5.92624 -1.01545 -1.00074 -0.96834 -0.91513 -0.89675 -0.88185 -0.82523 -0.78077 -0.74184 -0.71058 -0.69753 -0.68650 -0.64205 -0.61390 -0.60036 -0.57881 -0.54831 -0.53475 -0.50079 -0.48555 -0.47484 -0.47258 -0.45556 -0.44425 -0.42961 -0.42372 -0.42122 -0.40804 -0.40274 -0.39252 -0.38493 -0.38052 -0.36846 -0.36526 -0.36413 -0.35460 -0.34705 -0.34580 -0.32814 -0.31368 -0.29586 -0.28298 -0.27183 -0.26303 -0.25553 -0.25323 -0.24536 -0.24202 -0.21915 -0.20533 -0.11957 -0.10057 -0.07291 -0.06050 -0.04600 -0.01577 -0.00569 0.00326 0.01612 0.02823 0.05131 0.05647 0.08139 0.09878 0.10272 0.11669 0.11844 0.12565 0.13335 0.15306 0.16285 0.16782 0.17004 0.17395 0.18951 0.19148 0.20373 0.22094 0.22892 0.23372 0.23671 0.24637 0.25590 0.25880 0.26773 0.27534 0.28834 0.29290 0.30333 0.31375 0.31680 0.32593 0.32800 0.33416 0.33853 0.35018 0.35770 0.35883 0.36525 0.37516 0.37904 0.38514 0.39505 0.39770 0.40049 0.41395 0.43475 0.44171 0.44548 0.47093 0.47754 0.49532 0.50059 0.50711 0.52501 0.54023 0.55927 0.56170 0.57312 0.58382 0.58973 0.59910 0.61079 0.61366 0.62548 0.63566 0.66007 0.66662 0.67251 0.67637 0.70381 0.74122 0.74967 0.75669 0.75962 0.76912 0.78131 0.79762 0.81291 0.82284 0.83052 0.84545 0.85402 0.86774 0.89118 0.90459 0.92692 0.95362 0.96223 0.97993 0.99756 1.00615 1.02964 1.03982 1.06762 1.08345 1.10752 1.13611 1.14248 1.15686 1.18476 1.19357 1.24611 1.24923 1.30469 1.32872 1.33105 1.37220 1.42201 1.44829 1.46928 1.60842 1.68558 1.69276 5.02115 5.06122 5.11239 7.35446 22.23212 22.39682 22.46985 22.54197 22.58376 22.59230 22.60195 22.62765 22.68073 22.69353 22.74983 22.77221 31.49491 41.35813 41.41436 41.45892 41.47452 41.53124 191.59284 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 S O O O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.964977 -0.538833 -0.563525 -0.503569 -0.505441 -0.247194 -0.456439 0.645537 0.023082 -0.385731 0.339464 -0.274637 0.276176 -0.381441 -0.434297 -0.439127 -0.228288 0.213559 -0.795525 0.294216 0.326253 0.288257 0.223925 0.239193 0.406587 0.385846 0.379011 0.239594 0.268665 0.239705 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 S O O O O O N C C C C C C C C C C C C 0.964977 -0.152987 -0.184515 -0.503569 -0.505441 -0.247194 -0.049852 0.645537 0.023082 -0.385731 0.339464 0.019579 0.276176 -0.055188 -0.146040 -0.215202 0.010905 0.213559 -0.047561 0.00000 -2.22518498e+00 2.84838198e+00 5.44038158e-01 2.76270516e+02 6.02669821e+00 2.23258943e+02 -1.29235161e+00 9.79472909e-01 9.21323557e+01 -60.5872 -4.0104 -0.0007 -0.0004 0.0004 2.4975 6.9477 34.8089 53.8027 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -60.5644 34.7814 53.7982 58.3726 82.4133 116.7193 134.6660 155.4843 164.1334 173.0508 196.7043 213.1398 240.7534 259.0935 279.9133 305.3360 321.3198 329.6836 349.4276 379.3797 387.6556 423.5164 472.1565 484.6638 496.4218 505.0894 526.9236 544.0349 581.8728 583.4807 596.9647 644.5795 652.5437 742.4079 766.5628 770.9403 815.0232 833.4833 835.5141 864.4995 880.7132 883.4759 905.6366 958.0476 975.7294 980.1961 1001.4310 1013.8318 1034.7682 1043.1672 1050.4411 1110.5561 1153.9718 1180.0134 1192.4055 1213.9271 1243.9633 1257.8826 1310.0681 1345.6610 1377.5266 1382.0400 1400.5682 1440.4569 1443.1939 1452.8934 1466.2717 1513.6867 1551.0418 1584.3493 1605.0250 1630.0792 1653.3402 2990.1066 3075.3701 3120.5441 3138.5940 3157.4777 3160.0301 3183.8645 3193.6747 3357.2262 3476.8143 3606.3608 1.0335 7.9137 5.5631 6.2278 5.4330 6.3322 6.3343 5.7270 3.9964 1.8600 5.3371 5.6646 3.5863 3.8978 6.0731 8.1522 6.6165 5.4756 1.1875 6.3943 6.5476 7.2418 3.5759 5.2675 5.4615 5.0687 5.6020 9.7919 7.0879 3.0781 5.4853 5.0098 2.8847 6.5566 1.4861 5.8736 6.2016 10.0215 2.8004 1.2052 1.4883 1.5491 5.1705 12.0795 1.3981 1.9916 1.3497 3.7929 1.6734 1.1781 3.3836 1.9469 1.7732 1.2886 1.3036 2.0498 2.6390 2.3080 2.5619 3.6684 1.2517 5.3169 3.1223 2.1189 2.0874 1.3678 1.0466 3.1463 2.7700 7.7702 5.4775 6.8377 2.4818 1.0382 1.0982 1.0903 1.0984 1.0915 1.0912 1.0978 1.0947 1.0802 1.0661 1.0663 0.0022 0.0056 0.0095 0.0125 0.0217 0.0508 0.0677 0.0816 0.0634 0.0328 0.1217 0.1516 0.1225 0.1542 0.2804 0.4478 0.4025 0.3507 0.0854 0.5422 0.5797 0.7653 0.4697 0.7290 0.7930 0.7619 0.9164 1.7075 1.4139 0.6174 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