Gaussian 09 GINC-KIMIK2075 CBGUSER 000129830 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.25349999999986 0 1 AuxInfo=1/0/N:20,21,16,18,15,13,12,17,19,14,11,9,10,4,7,8,3,5,6,2,1/E:(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.2,15.1,16.1,18.1,19.1/rA:28SSOOO1O1O1O1N2N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s10;;s12;s1;s12s14;s12;s2s16;s13;s9s14s18;s13;s17s20;s15;s16;s18;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14563.inp" -scrdir="/scratch/" chk=000129830.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129830 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 32 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 3 4 9 9 10 12 12 12 13 13 14 14 15 16 16 17 18 18 20 20 21 3 5 6 14 4 7 8 17 27 28 10 19 11 13 15 16 18 20 15 19 22 17 23 21 19 24 21 25 26 1.6337 1.4542 1.4533 1.7506 1.635 1.4557 1.4546 1.7461 0.9861 0.9862 1.2497 1.4006 1.1414 1.4152 1.4044 1.4044 1.4045 1.4044 1.3951 1.3917 1.0877 1.3952 1.0881 1.3916 1.3953 1.089 1.3953 1.0881 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 13 13 15 12 12 18 1 1 15 12 12 14 12 12 17 2 2 16 13 13 19 9 9 14 13 13 21 17 17 20 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 14 6 14 14 7 8 17 8 17 17 27 28 19 15 16 16 18 20 20 15 19 19 14 22 22 17 23 23 16 21 21 19 24 24 14 18 18 21 25 25 20 26 26 107.0826 108.2156 105.0691 120.8446 107.819 106.775 106.9464 108.0811 105.2252 120.6571 107.9957 106.9499 115.4107 115.3792 112.7445 119.2828 119.2723 121.4449 119.2688 119.2835 121.4477 118.7728 121.1979 120.0294 120.6878 118.6302 120.6818 120.6787 119.2669 120.0526 119.9827 119.9704 120.0468 120.6732 119.8984 119.4284 121.0504 118.8915 120.0581 120.6697 120.5326 118.7976 120.049 121.3623 118.587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 9 9 10 10 11 11 3 3 -1 -2 180.1653 estimate D2E/DX2|estimate D2E/DX2 179.5961 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 5 6 14 3 3 5 5 6 6 7 8 17 4 4 7 7 8 8 10 10 15 15 16 16 13 13 16 16 13 13 15 15 12 12 20 20 12 12 18 18 1 1 19 19 1 1 15 15 12 12 23 23 2 2 16 16 13 13 24 24 13 13 25 25 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 14 14 14 14 14 14 4 4 4 17 17 17 17 17 17 19 19 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 15 15 15 15 19 19 19 19 17 17 17 17 21 21 21 21 19 19 19 19 21 21 21 21 27 27 27 15 19 15 19 15 19 28 28 28 16 21 16 21 16 21 14 18 18 20 18 20 14 22 14 22 17 23 17 23 19 24 19 24 21 25 21 25 12 22 12 22 9 18 9 18 2 21 2 21 20 26 20 26 9 14 9 14 17 26 17 26 -53.1214 175.1347 61.3523 -110.0016 69.9859 3.9574 -176.0551 135.2095 -44.8029 -52.8788 175.8047 61.8075 -89.992 89.9997 23.9635 -156.0448 155.2234 -24.7849 -89.9887 89.996 0.0057 179.9954 179.9812 -0.0291 -0.0177 179.8328 -179.9927 -0.1422 0.0303 179.5482 -179.9948 -0.4769 0.0101 179.924 -179.9793 -0.0655 0.0043 -179.889 179.9938 0.1004 -179.9985 0.1541 0.0139 -179.8336 -0.0007 -179.9852 179.9866 0.0022 179.9855 -0.0062 0.4714 -179.5204 179.9893 -0.4919 -0.019 179.4998 -179.999 -0.0142 0.0868 -179.9284 0.0199 -179.5122 179.9151 0.383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 11026 NPrTT= 56405 LenC2= 9097 LenP2D= 28815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.87D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00287 0.00881 0.00948 0.01555 0.01760 0.01790 0.01998 0.02000 0.02006 0.02072 0.02090 0.02091 0.02098 0.02107 0.02159 0.02178 0.02210 0.02414 0.04877 0.09576 0.10197 0.10884 0.11606 0.12620 0.13412 0.14135 0.15574 0.15663 0.15847 0.15995 0.16000 0.16016 0.16047 0.16168 0.16435 0.18232 0.18609 0.22126 0.22564 0.23171 0.23782 0.24118 0.24661 0.24828 0.24916 0.25082 0.25873 0.26966 0.29037 0.30778 0.34954 0.35030 0.35046 0.35082 0.35243 0.38180 0.41336 0.41914 0.42348 0.43690 0.44457 0.44921 0.45490 0.45727 0.45797 0.46499 0.46704 0.48002 0.50221 0.50436 0.55649 0.77367 0.86813 0.90653 0.93687 0.94029 1.32558 RFO step: Lambda=-1.31728221D-07. 1 2 3 0.00119494 0.00000144 0.00000000 0.00000123 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.50667 3.05011 3.05680 3.54872 3.50816 3.05580 3.05702 3.53598 1.89283 1.89293 2.39402 2.66985 2.23155 2.74033 2.69628 2.70419 2.68781 2.71598 2.62417 2.72495 2.07222 2.61902 2.07014 2.68784 2.66263 2.06813 2.63355 2.06915 2.06729 1.92399 1.89584 1.65147 2.09535 1.90327 1.94237 1.90357 1.89395 1.66095 2.11212 1.91963 1.91959 1.89202 1.88277 2.22916 2.07092 2.09081 2.12143 2.08109 2.08003 2.12200 1.98689 2.14868 2.14688 2.09537 2.10478 2.08297 2.05549 2.11520 2.11242 2.05733 2.05368 2.17208 2.13831 2.09950 2.04529 2.26616 1.98363 2.03334 2.10853 2.08140 2.09325 2.05941 2.09447 2.12917 3.36187 3.23890 1.35411 -0.97473 -2.96978 -1.99941 1.18222 -0.02250 -3.12405 2.32819 -0.77336 1.20111 -1.13212 -3.10590 -1.63973 1.51621 0.32291 -2.80433 2.69133 -0.43591 -0.17190 2.98065 -0.01459 3.13962 3.13512 0.00615 0.00003 -3.12936 3.13335 0.00396 -0.00455 -3.13302 -3.13778 0.01694 0.00519 -3.12185 3.13385 0.00680 -0.00566 3.13712 -3.13432 0.00846 -3.07680 0.05274 0.02480 -3.12885 -0.06581 3.06456 3.11945 -0.03336 -3.12369 0.00249 0.00481 3.13098 3.12426 0.00018 -0.00195 -3.12603 -3.13320 0.01780 -0.00573 -3.13792 0.00350 3.12721 -3.13929 -0.01558 0.00000 -0.00004 -0.00002 -0.00002 0.00006 -0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00004 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00008 -0.00009 -0.00019 0.00045 -0.00001 -0.00017 0.00001 -0.00004 -0.00003 -0.00009 0.00017 0.00000 -0.00013 0.00004 -0.00004 0.00011 -0.00007 -0.00007 0.00014 0.00000 -0.00002 0.00000 -0.00004 -0.00012 -0.00002 0.00002 -0.00001 0.00000 0.00037 -0.00023 -0.00032 -0.00006 -0.00005 0.00024 0.00063 -0.00033 -0.00054 -0.00020 -0.00004 0.00041 0.00009 0.00013 0.00009 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00003 0.00009 0.00005 -0.00014 0.00008 -0.00010 0.00002 0.00001 -0.00005 0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00006 0.00006 -0.00008 0.00001 0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00005 -0.00017 -0.00033 -0.00150 -0.00153 -0.00161 0.00023 0.00024 0.00048 0.00050 0.00056 0.00058 0.00139 0.00142 0.00128 -0.00081 -0.00091 -0.00036 -0.00047 -0.00032 -0.00042 -0.00026 -0.00027 -0.00016 -0.00015 -0.00017 -0.00016 0.00012 0.00041 0.00014 0.00043 0.00016 0.00013 0.00015 0.00012 -0.00003 0.00011 -0.00005 0.00010 0.00007 0.00016 0.00008 0.00017 0.00012 -0.00017 0.00010 -0.00018 -0.00031 -0.00030 -0.00030 -0.00029 -0.00018 -0.00007 -0.00016 -0.00005 0.00010 -0.00002 -0.00001 -0.00013 0.00026 0.00025 0.00012 0.00010 0.00001 0.00014 -0.00007 0.00005 -0.00007 0.00001 0.00002 -0.00011 0.00007 0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00005 -0.00007 0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00005 -0.00005 0.00006 -0.00004 0.00009 -0.00006 -0.00005 -0.00005 -0.00008 0.00016 -0.00008 -0.00009 -0.00014 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00007 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00013 -0.00015 0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00010 0.00059 -0.00157 -0.00151 -0.00150 -0.00011 0.00001 -0.00013 -0.00001 -0.00019 -0.00007 0.00218 0.00223 0.00209 -0.00086 -0.00085 -0.00081 -0.00079 -0.00081 -0.00080 0.00062 0.00077 0.00007 0.00011 0.00011 0.00014 -0.00011 0.00005 -0.00015 0.00001 -0.00012 -0.00001 -0.00008 0.00003 -0.00002 0.00001 -0.00006 -0.00003 -0.00010 -0.00016 -0.00006 -0.00012 0.00022 0.00006 0.00010 -0.00006 -0.00002 -0.00018 0.00011 -0.00005 0.00006 0.00004 -0.00005 -0.00007 -0.00001 0.00010 0.00001 0.00012 -0.00012 0.00001 -0.00015 -0.00002 0.00002 -0.00010 0.00009 -0.00003 0.00025 -0.00007 -0.00008 -0.00029 0.00052 0.00000 -0.00020 -0.00002 -0.00003 -0.00001 -0.00004 0.00009 0.00001 -0.00011 0.00002 -0.00003 0.00005 -0.00007 -0.00004 0.00014 0.00000 -0.00002 -0.00001 -0.00005 -0.00014 -0.00001 0.00002 -0.00001 0.00000 0.00032 -0.00016 -0.00027 -0.00011 0.00000 0.00020 0.00072 -0.00039 -0.00059 -0.00025 -0.00013 0.00057 0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00006 -0.00004 0.00000 0.00004 0.00004 0.00012 -0.00017 0.00009 -0.00012 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00013 0.00008 -0.00001 0.00004 -0.00003 0.00001 0.00007 -0.00008 -0.00007 0.00027 -0.00307 -0.00304 -0.00311 0.00012 0.00026 0.00035 0.00049 0.00037 0.00051 0.00358 0.00365 0.00337 -0.00167 -0.00176 -0.00117 -0.00126 -0.00113 -0.00122 0.00036 0.00050 -0.00009 -0.00004 -0.00006 -0.00001 0.00001 0.00046 -0.00001 0.00044 0.00004 0.00013 0.00006 0.00015 -0.00006 0.00012 -0.00011 0.00007 -0.00002 0.00000 0.00003 0.00005 0.00034 -0.00011 0.00020 -0.00024 -0.00034 -0.00048 -0.00019 -0.00033 -0.00013 -0.00003 -0.00021 -0.00012 0.00009 0.00008 -0.00001 -0.00001 0.00014 0.00026 -0.00004 0.00009 0.00003 0.00004 0.00001 0.00002 3.50692 3.05004 3.05672 3.54842 3.50868 3.05580 3.05682 3.53595 1.89280 1.89292 2.39398 2.66994 2.23156 2.74022 2.69630 2.70416 2.68786 2.71591 2.62413 2.72509 2.07222 2.61901 2.07013 2.68779 2.66249 2.06812 2.63357 2.06914 2.06729 1.92430 1.89568 1.65120 2.09524 1.90328 1.94256 1.90429 1.89356 1.66036 2.11187 1.91951 1.92016 1.89203 1.88281 2.22911 2.07093 2.09085 2.12137 2.08105 2.08003 2.12204 1.98694 2.14880 2.14671 2.09546 2.10466 2.08300 2.05546 2.11519 2.11245 2.05733 2.05369 2.17207 2.13833 2.09946 2.04530 2.26622 1.98350 2.03342 2.10852 2.08144 2.09323 2.05942 2.09454 2.12909 3.36180 3.23917 1.35104 -0.97778 -2.97289 -1.99929 1.18248 -0.02215 -3.12356 2.32856 -0.77285 1.20469 -1.12847 -3.10253 -1.64141 1.51445 0.32174 -2.80559 2.69019 -0.43713 -0.17154 2.98115 -0.01468 3.13959 3.13506 0.00614 0.00004 -3.12890 3.13334 0.00440 -0.00451 -3.13289 -3.13771 0.01709 0.00514 -3.12173 3.13374 0.00687 -0.00568 3.13712 -3.13429 0.00851 -3.07647 0.05263 0.02500 -3.12909 -0.06615 3.06408 3.11926 -0.03369 -3.12381 0.00246 0.00459 3.13086 3.12435 0.00026 -0.00195 -3.12604 -3.13306 0.01806 -0.00576 -3.13783 0.00353 3.12725 -3.13928 -0.01555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000018 0.009341 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.808251e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 3 4 9 9 10 12 12 12 13 13 14 14 15 16 16 17 18 18 20 20 21 3 5 6 14 4 7 8 17 27 28 10 19 11 13 15 16 18 20 15 19 22 17 23 21 19 24 21 25 26 1.8557 1.614 1.6176 1.8779 1.8564 1.6171 1.6177 1.8712 1.0016 1.0017 1.2669 1.4128 1.1809 1.4501 1.4268 1.431 1.4223 1.4372 1.3886 1.442 1.0966 1.3859 1.0955 1.4223 1.409 1.0944 1.3936 1.0949 1.094 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 13 13 15 12 12 18 1 1 15 12 12 14 12 12 17 2 2 16 13 13 19 9 9 14 13 13 21 17 17 20 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 14 6 14 14 7 8 17 8 17 17 27 28 19 15 16 16 18 20 20 15 19 19 14 22 22 17 23 23 16 21 21 19 24 24 14 18 18 21 25 25 20 26 26 110.2364 108.6236 94.6223 120.0549 109.0496 111.2894 109.0664 108.5151 95.1655 121.0158 109.987 109.9844 108.4048 107.8749 127.7213 118.6548 119.7947 121.5488 119.2376 119.1767 121.5816 113.8406 123.1101 123.0073 120.056 120.595 119.3454 117.7708 121.1922 121.0326 117.8762 117.6673 124.451 122.5162 120.2923 117.1865 129.8415 113.6537 116.502 120.8101 119.2552 119.9347 117.9957 120.0041 121.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A46 9 10 11 3 -1 192.6211 -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 5 6 14 3 3 5 5 6 6 7 8 17 4 4 7 7 8 8 10 10 15 15 16 16 13 13 16 16 13 13 15 15 12 12 20 20 12 12 18 18 1 1 19 19 1 1 15 15 12 12 23 23 2 2 16 16 13 13 24 24 13 13 25 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 14 14 14 14 14 14 4 4 4 17 17 17 17 17 17 19 19 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 15 15 15 15 19 19 19 19 17 17 17 17 21 21 21 21 19 19 19 19 21 21 21 27 27 27 15 19 15 19 15 19 28 28 28 16 21 16 21 16 21 14 18 18 20 18 20 14 22 14 22 17 23 17 23 19 24 19 24 21 25 21 25 12 22 12 22 9 18 9 18 2 21 2 21 20 26 20 26 9 14 9 14 17 26 17 77.585 -55.848 -170.1557 -114.5578 67.7363 -1.289 -178.995 133.3956 -44.3104 68.8187 -64.8658 -177.9549 -93.9499 86.8725 18.5013 -160.6764 154.2017 -24.976 -9.8491 170.7788 -0.8362 179.8872 179.6292 0.3526 0.0017 -179.2989 179.5278 0.2272 -0.2605 -179.5087 -179.7813 0.9705 0.2975 -178.8688 179.5561 0.3898 -0.3241 179.7437 -179.5832 0.4847 -176.2877 3.0216 1.4209 -179.2697 -3.7709 175.5864 178.7313 -1.9113 -178.9741 0.1427 0.2754 179.3921 179.0068 0.0101 -0.1117 -179.1084 -179.5189 1.0198 -0.3282 -179.7894 0.2003 179.1759 -179.868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.25349999999986 AuxInfo=1/0/N:20,21,16,18,15,13,12,17,19,14,11,9,10,4,7,8,3,5,6,2,1/E:(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.2,15.1,16.1,18.1,19.1/rA:28SSOOO1O1O1O1N2N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s10;;s12;s1;s12s14;s12;s2s16;s13;s9s14s18;s13;s17s20;s15;s16;s18;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.875690 0.000000 1.633716 8.648951 0.000000 8.398771 1.634993 9.411489 0.000000 1.454233 7.679031 2.485882 8.143946 0.000000 1.453296 8.820558 2.503091 9.172690 2.528640 0.000000 7.761170 1.455657 8.465988 2.485872 7.329201 8.851521 0.000000 8.940466 1.454601 9.583250 2.503061 8.877395 9.873257 2.528660 0.000000 3.035532 8.145069 3.287090 8.713928 4.434061 2.838070 8.524899 8.849880 0.000000 3.469043 8.698516 3.091169 9.450174 4.866276 3.478733 9.008677 9.310525 1.249657 0.000000 4.166517 9.329296 3.341163 10.216345 5.487980 4.303978 9.579794 9.858702 2.391011 1.141372 0.000000 4.030959 4.038087 4.851598 4.720376 4.273256 4.906921 4.334193 4.978171 4.208808 4.831326 5.592674 0.000000 4.559170 4.554535 5.233613 5.227645 5.176340 5.180745 5.192332 5.169271 3.701507 4.315532 5.089637 1.415183 0.000000 1.750591 6.437456 2.687134 7.016405 2.595654 2.577825 6.539937 7.399679 2.430917 3.085044 3.946642 2.432825 2.808819 0.000000 2.713326 5.173222 3.661753 5.775269 2.873088 3.731124 5.180096 6.236742 3.702245 4.319955 5.096404 1.404389 2.432955 1.395140 0.000000 5.159529 2.725842 5.984681 3.493001 5.086592 6.119179 2.947716 3.830373 5.613040 6.203974 6.905506 1.404411 2.432844 3.723871 2.450006 0.000000 6.427357 1.746083 7.191812 2.687274 6.459706 7.304770 2.595811 2.577902 6.423150 6.992305 7.661303 2.432779 2.808452 4.865549 3.723843 1.395191 0.000000 4.037516 5.958905 4.582429 6.580219 5.006934 4.400225 6.553220 6.536085 2.407696 3.059946 3.922058 2.432835 1.404451 2.414297 2.788745 3.712078 4.212831 0.000000 2.743233 6.767827 3.317886 7.361446 3.889499 3.059429 7.128037 7.527350 1.400628 2.208351 3.207905 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74092 1.22756 0.97493 1.00644 1.16423 0.35538 1.79981 1.80062 1.79832 0.20767 0.20744 0.20820 0.75387 0.76116 0.72955 0.37540 0.34179 0.35915 0.74092 1.22756 0.97489 1.00644 1.16528 0.35480 1.80038 1.80109 1.79738 0.20778 0.20681 0.20870 0.76043 0.77003 0.71592 0.42302 0.24689 0.41330 1.13234 0.85941 0.93965 0.94675 1.17140 1.31846 0.97583 0.46265 0.54069 0.22619 1.13235 0.85941 0.94052 0.94545 1.21357 1.19725 1.05226 0.49435 0.41169 0.32862 1.13255 0.85901 0.96149 1.00769 1.19147 0.99267 1.21983 0.43460 0.28449 0.45220 1.13262 0.85894 0.96861 1.01917 1.14078 1.23573 1.00887 0.37121 0.43825 0.30538 1.13256 0.85902 0.96112 1.01078 1.23845 1.02355 1.13992 0.46556 0.31367 0.38809 1.13259 0.85897 0.96577 1.01663 1.16690 1.05567 1.17021 0.39644 0.33745 0.41374 1.15960 0.83046 0.87211 0.79100 0.94990 1.07809 0.92330 0.08110 0.24453 0.13353 1.15942 0.83061 0.89225 0.45584 1.02594 1.02354 0.99997 0.23118 0.27100 0.11179 1.16045 0.82950 0.95839 0.80272 0.85049 0.94405 0.89259 0.18223 0.22069 0.17285 1.17425 0.81373 0.75737 0.38754 0.93473 0.92646 0.79737 -0.11899 -0.32993 0.18245 1.17430 0.81374 0.76376 0.38649 0.94581 0.92855 0.77036 -0.10310 -0.33285 0.17736 1.17418 0.81369 0.73615 0.63492 0.90638 0.90929 0.86766 0.09063 0.06453 0.28947 1.17434 0.81385 0.75162 0.59745 0.91318 0.97239 0.74172 0.07295 0.19200 0.20887 1.17433 0.81386 0.75098 0.58191 0.91802 0.96374 0.74841 -0.00005 0.23911 0.20440 1.17422 0.81385 0.74639 0.57503 0.87564 0.94558 0.85554 -0.04362 0.06172 0.23806 1.17432 0.81388 0.75107 0.58447 0.91719 0.94703 0.77605 0.10447 0.23078 0.22138 1.17428 0.81379 0.76126 0.33990 0.86504 0.92962 0.81991 -0.08815 -0.23399 0.19379 1.17434 0.81396 0.75399 0.55585 0.91998 0.95008 0.76150 0.06265 0.18332 0.23056 1.17435 0.81397 0.75430 0.55229 0.96276 0.92293 0.74329 0.07691 0.03383 0.18328 0.50909 0.18180 0.51164 0.18871 0.51228 0.20845 0.51616 0.21563 0.51040 0.19468 0.46886 0.12743 0.46966 0.12852 0.3373 3.0427 0.3131 3.0773 -196.1545 -135.2616 -136.9574 -7.5669 21.4031 2.4503 -40.0300 20.8629 19.1671 -7.5669 21.4031 2.4503 -167.9037 119.4845 -6.2129 20.3976 36.1487 35.6315 -15.4200 1.2176 19.5429 -41.2541 -11304.2627 -1812.6356 -461.9641 -220.4267 285.2198 -149.7960 7.8034 87.4084 8.0013 -1933.6750 -1735.8721 -379.1038 8.6328 72.4456 -1.2603 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 0 322.25349999999986 AuxInfo=1/0/N:20,21,16,18,15,13,12,17,19,14,11,9,10,4,7,8,3,5,6,2,1/E:(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.2,15.1,16.1,18.1,19.1/rA:28SSOOO1O1O1O1N2N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s10;;s12;s1;s12s14;s12;s2s16;s13;s9s14s18;s13;s17s20;s15;s16;s18;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.016629 0.000000 1.855650 8.781849 0.000000 8.410998 1.856436 9.491671 0.000000 1.614048 7.762819 2.849661 8.150891 0.000000 1.617589 9.142991 2.824394 9.297965 2.799454 0.000000 7.924486 1.617061 8.663119 2.832403 7.369942 9.191366 0.000000 9.263645 1.617705 9.851413 2.823236 9.149128 10.388594 2.815616 0.000000 3.409163 8.291863 3.451290 8.697362 4.940385 3.394105 8.808211 9.107758 0.000000 3.210678 9.327494 2.960825 9.750418 4.820762 2.901132 9.703817 10.214636 1.266863 0.000000 3.708706 10.449362 3.202439 10.877308 5.265413 3.124936 10.753936 11.359484 2.430088 1.180887 0.000000 4.111184 4.134917 4.894817 4.717979 4.384663 5.179219 4.531368 5.234407 4.294064 5.234154 6.334717 0.000000 4.690652 4.668450 5.267768 5.189908 5.369203 5.500739 5.444190 5.424030 3.705018 4.853922 6.024563 1.450122 0.000000 1.877901 6.542406 2.744375 7.000997 2.847846 2.889451 6.723313 7.659861 2.585691 3.118768 4.092199 2.439022 2.818574 0.000000 2.750079 5.293260 3.699822 5.807681 2.977137 3.959184 5.365119 6.517421 3.832895 4.492898 5.475779 1.426811 2.474468 1.388650 0.000000 5.230320 2.801263 6.052052 3.528114 5.136017 6.375659 3.117001 4.074724 5.723169 6.656581 7.742941 1.430998 2.492557 3.755801 2.494021 0.000000 6.478135 1.871158 7.212969 2.751922 6.501334 7.538035 2.860870 2.861333 6.437254 7.502839 8.641662 2.411782 2.797499 4.850290 3.733012 1.385927 0.000000 4.196163 6.090546 4.596725 6.544176 5.261564 4.746736 6.815376 6.803189 2.361929 3.578174 4.756761 2.478045 1.422328 2.424431 2.829114 3.784327 4.219588 0.000000 2.926467 6.937511 3.333475 7.378918 4.202708 3.421483 7.406746 7.835909 1.412823 2.406481 3.564028 2.889049 2.482506 1.441982 2.487823 4.319902 5.102981 1.409004 0.000000 6.126215 4.124753 6.648782 4.647040 6.740037 6.897694 5.251863 4.522050 4.853016 6.071670 7.248559 2.490097 1.437236 4.255688 3.784425 2.861875 2.413736 2.495964 3.797258 0.000000 6.903590 2.827698 7.515970 3.469056 7.233981 7.809659 4.125808 3.152789 6.121606 7.301246 8.474255 2.858825 2.461628 5.101032 4.285100 2.484781 1.422341 3.766659 4.944001 1.393615 0.000000 2.791881 5.399395 3.860511 5.903671 2.392508 4.130831 5.155715 6.762752 4.729739 5.207403 6.068738 2.197934 3.477993 2.150194 1.096570 2.747519 4.120692 3.925323 3.469881 4.682328 4.952380 0.000000 5.303894 2.914706 6.196660 3.623428 4.871380 6.538763 2.653171 4.381820 6.396604 7.202284 8.220370 2.207166 3.494677 4.140244 2.759079 1.095471 2.164772 4.680690 4.985494 3.956974 3.471337 2.557964 0.000000 5.065160 6.719676 5.301007 7.137794 6.256851 5.415027 7.603078 7.234996 2.496546 3.750064 4.882201 3.475892 2.188856 3.411841 3.923282 4.676332 4.875681 1.094408 2.142917 2.741344 4.128758 5.019292 5.643832 0.000000 6.761616 4.987247 7.168917 5.427082 7.550883 7.383853 6.226288 5.126254 4.932468 6.189206 7.347576 3.480403 2.191503 4.893858 4.662253 3.956816 3.414810 2.729312 4.135501 1.094946 2.159626 5.633735 5.051903 2.517602 0.000000 7.990768 2.925658 8.565995 3.495212 8.322759 8.866895 4.426089 2.703464 7.031913 8.242596 9.418363 3.951905 3.466333 6.175656 5.378487 3.456875 2.185404 4.671985 5.930015 2.180448 1.093962 6.024059 4.347231 4.858111 2.519723 0.000000 2.370740 9.711761 1.001642 10.395387 3.167298 2.974082 9.520390 10.813033 4.141622 3.389635 3.280848 5.853121 6.250634 3.648264 4.601290 6.981692 8.176130 5.533753 4.221153 7.639456 8.509168 4.641980 7.056377 6.190532 8.143797 9.563103 0.000000 9.312364 2.364593 10.404641 1.001693 8.958331 10.212130 3.072353 3.031373 9.696378 10.741483 11.863093 5.678813 6.181477 7.955927 6.730478 4.430920 3.656851 7.542768 8.372426 5.594511 4.359801 6.746244 4.393182 8.125773 6.334578 4.238214 11.295451 0.000000 0.6279284 0.1141831 0.1018877 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= 231 231 231 231 231 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11026 NPrTT= 56405 LenC2= 8888 LenP2D= 27866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.54D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1794.08281297471 -1793.03788745831 1.044925516398 -1791.83398881781 1.203898640501 -1794.57953539209 -2.745546574278 -1794.46736272760 0.112172664491 -1794.79273792361 -0.325375196006 -1794.99827897033 -0.205541046724 -1795.04358684226 -0.045307871933 -1795.05355640584 -0.009969563574 -1795.05570918625 -0.002152780412 -1795.05584173226 -0.000132546014 -1795.05588051349 -0.000038781232 -1795.05588875014 -0.000008236647 -1795.05572270337 0.000166046774 -1795.05572459292 -0.000001889549 -1795.05572372920 0.000000863721 -1795.05572531975 -0.000001590550 -1795.05572550311 -0.000000183367 -1795.05572553239 -0.000000029277 -1795.05572553558 -0.000000003186 -1795.05572553570 -0.000000000128 -1795.05572553566 0.000000000043 -1795.05572553572 -0.000000000057 -1795.05572554 23 1.792271426437e+03 -8.177823551573e+03 2.614806814351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194286 IEndB= 194286 NGot= 402653184 MDV= 402533379 LenX= 402533379 LenY= 402475338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32695845e-01 1.19707632e+00 1.23188087e-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 16 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.041721225 0.053749319 -0.017533019 -0.060772357 0.016184283 0.037398386 -0.045856045 0.031635310 -0.066606544 0.030350083 -0.007894946 0.079957813 0.064557461 -0.155881967 -0.020319557 -0.105471651 0.030402634 0.118169806 -0.011289398 -0.143686583 -0.088867263 0.095824503 0.121596827 -0.044091460 -0.019406571 0.007388501 0.020475985 0.021687741 -0.013834528 0.041959162 -0.044760880 0.028396064 -0.069561370 0.001524247 -0.004962932 -0.000739026 -0.004042937 0.011307653 0.002719269 0.053370879 0.003219100 -0.012295913 -0.012359904 -0.010719806 -0.000641619 0.018496135 -0.010070352 -0.001049662 -0.053458714 -0.004721324 0.010308048 -0.010921531 0.001817460 0.003013392 0.025421669 0.021994749 0.009518589 0.019682905 0.008081418 -0.000906846 -0.006056004 0.029192495 0.006532866 -0.002755500 -0.006310803 -0.000862382 0.001705907 -0.005516197 -0.002939392 -0.002243934 0.003330317 0.001153170 -0.002031271 0.004167550 0.000959290 0.006731077 0.001014891 -0.001546673 0.000861450 -0.003786245 -0.006631847 -0.000508586 -0.006092886 0.002426798 0.155881967 0.043026989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1795.22549215924 -1795.22551857706 -0.000026417822 -1795.22551410870 0.000004468361 -1795.22551908170 -0.000004973001 -1795.22551906232 0.000000019382 -1795.22551915196 -0.000000089646 -1795.22551916846 -0.000000016503 -1795.22551916842 0.000000000048 -1795.22551916875 -0.000000000337 -1795.22551916875 0.000000000009 -1795.22551916876 -0.000000000018 -1795.22551917 11 1.788726099747e+03 -8.007818835868e+03 2.533337668077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194286 IEndB= 194286 NGot= 402653184 MDV= 402533379 LenX= 402533379 LenY= 402475338 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 V V V V V V V V V -88.350344 -88.337949 -18.830534 -18.818655 -18.813125 -18.811905 -18.801614 -18.801388 -14.197827 -14.116934 -14.105601 -10.028184 -10.007041 -9.994899 -9.978522 -9.977440 -9.975696 -9.971855 -9.967098 -9.961321 -9.961208 -7.940738 -7.928467 -5.960287 -5.959428 -5.957908 -5.948043 -5.947140 -5.945606 -1.085552 -1.032790 -1.020674 -0.951809 -0.947016 -0.934324 -0.929020 -0.917780 -0.862443 -0.824454 -0.773210 -0.760873 -0.737526 -0.689293 -0.681698 -0.634201 -0.614049 -0.603074 -0.571404 -0.531145 -0.520301 -0.508169 -0.495823 -0.488746 -0.486959 -0.482126 -0.468466 -0.453665 -0.452175 -0.439047 -0.431858 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0.702415 0.704689 0.715643 0.722110 0.743999 0.748326 0.759527 0.766634 0.772532 0.778752 0.788537 0.799486 0.805998 0.821732 0.830987 0.851433 0.864451 0.886802 0.907848 0.938974 0.952787 0.954085 0.987694 0.997680 1.019381 1.037061 1.054300 1.080090 1.084441 1.136198 1.154301 1.179382 1.258617 1.271511 1.295373 1.301874 1.322732 1.343565 1.375553 1.397155 1.418694 1.487086 1.571308 1.611972 4.985172 4.990909 5.021796 5.031940 5.064484 5.070413 7.275831 7.344680 22.206171 22.412675 22.505085 22.529596 22.552587 22.639783 22.664638 22.695608 22.714603 22.740752 31.155935 31.473755 31.510417 41.328269 41.337621 41.388284 41.394836 41.427385 41.432496 191.505074 191.586450 121.098343 121.098349 29.119054 29.119280 29.117839 29.118303 29.118269 29.118337 22.042064 22.048044 22.045917 15.956155 15.952616 15.952605 15.953072 15.953322 15.952658 15.952992 15.954307 15.952743 15.954228 18.408184 18.407977 17.470683 17.476473 17.477627 17.470562 17.476514 17.477237 2.403266 2.586003 2.582967 2.229093 2.776100 2.777632 2.870919 2.868932 1.551124 1.658943 1.712334 1.868978 1.844605 2.229599 2.301769 2.271833 1.926106 1.392652 1.786616 1.768369 1.570236 2.096141 2.231167 1.636690 1.813421 1.726485 1.941909 1.829697 1.446475 2.250347 1.952706 1.815581 2.092980 1.186709 1.649325 2.210428 1.898315 2.089862 1.197823 1.479144 1.256947 2.182095 1.430236 2.179195 2.194032 2.094400 2.182684 2.247433 2.281869 2.198899 2.184621 2.381140 1.717626 2.478554 1.586285 3.261844 2.786962 2.192573 2.280828 2.321249 2.657937 2.619004 1.708338 2.565618 2.868955 2.879739 2.918301 3.045824 2.308774 1.573492 1.486490 2.958024 1.252163 1.796740 1.393016 1.666424 1.555332 1.387080 1.734638 1.754027 1.339367 1.235766 1.090529 1.409339 1.782936 1.458627 2.302376 1.415299 1.525827 1.486990 1.944598 1.857203 1.615402 1.626276 2.085449 2.011271 1.689415 2.028602 1.678293 1.845289 2.009946 2.232476 1.976086 1.928094 1.825288 2.319666 1.870491 2.199922 2.256986 2.180992 2.092962 1.855020 2.085743 2.260105 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O N N N C C C C C C C C C C H H H H H H H 1.187563 1.178377 -0.573359 -0.575468 -0.536006 -0.479558 -0.532730 -0.514365 -0.063611 -0.001538 -0.013965 0.475026 0.475594 -0.486900 -0.438355 -0.394705 -0.242422 -0.520649 0.424543 -0.406245 -0.217920 0.309111 0.299656 0.279270 0.268211 0.294918 0.403704 0.401823 0.00000 -18.81190 -18.80161 -18.80139 -14.19783 -14.11693 -14.10560 -10.02818 -10.00704 -9.99490 -9.97852 -9.97744 -9.97570 -9.97186 -9.96710 -9.96132 -9.96121 -7.94074 -7.92847 -5.96029 -5.95943 -5.95791 -5.94804 -5.94714 -5.94561 -1.08555 -1.03279 -1.02067 -0.95181 -0.94702 -0.93432 -0.92902 -0.91778 -0.86244 -0.82445 -0.77321 -0.76087 -0.73753 -0.68929 -0.68170 -0.63420 -0.61405 -0.60307 -0.57140 -0.53114 -0.52030 -0.50817 -0.49582 -0.48875 -0.48696 -0.48213 -0.46847 -0.45366 -0.45217 -0.43905 -0.43186 -0.42869 -0.41829 -0.41285 -0.40847 -0.39516 -0.39146 -0.37710 -0.36975 -0.35793 -0.32497 -0.31468 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97835 1.00451 1.15617 0.56453 1.79755 1.79690 1.79536 0.20890 0.20850 0.20959 0.70699 0.70419 0.67266 0.43436 0.38421 0.42760 0.74107 1.22732 0.97824 1.00462 1.16204 0.54719 1.79811 1.79690 1.79485 0.20881 0.20787 0.21013 0.71546 0.71160 0.66017 0.47289 0.30187 0.46929 1.13264 0.85920 0.96413 0.95818 1.09631 1.20724 1.03750 0.36996 0.51727 0.41851 1.13266 0.85919 0.96531 0.95898 1.10000 1.29332 0.94351 0.39114 0.54358 0.37764 1.13289 0.85881 0.98745 1.00946 1.16023 0.88915 1.20520 0.45128 0.31183 0.47690 1.13290 0.85884 0.98520 1.01549 1.04417 1.23276 0.97471 0.39576 0.48608 0.35618 1.13289 0.85884 0.98563 1.01188 1.24014 0.89974 1.11425 0.49785 0.32353 0.42923 1.13289 0.85884 0.98532 1.01229 1.07903 1.01148 1.16320 0.41423 0.38187 0.45496 1.15961 0.83041 0.87590 0.74512 0.81477 1.05220 1.07394 -0.08080 0.26774 0.31608 1.15947 0.83072 0.89056 0.50472 1.01096 0.98847 1.01072 -0.01873 0.30104 0.29068 1.16060 0.82942 0.97019 0.85835 0.90681 0.81733 0.90870 0.16124 0.18221 0.22679 1.17432 0.81381 0.75358 0.44555 0.91408 0.90908 0.79497 -0.10197 -0.32683 0.20051 1.17436 0.81381 0.75906 0.44059 0.93151 0.91051 0.76366 -0.07589 -0.33785 0.18924 1.17438 0.81381 0.73669 0.64833 0.85037 0.85512 0.87796 0.06662 -0.04408 0.25534 1.17436 0.81387 0.75296 0.60832 0.90416 0.97355 0.74023 0.06157 0.19476 0.20517 1.17436 0.81390 0.75340 0.59180 0.90606 0.96617 0.74565 0.02171 0.21586 0.20022 1.17442 0.81386 0.74941 0.60576 0.80341 0.92248 0.85345 -0.05816 -0.03002 0.24605 1.17432 0.81395 0.74906 0.60763 0.90485 0.94420 0.77804 0.13731 0.21108 0.23109 1.17437 0.81395 0.76512 0.35736 0.86018 0.89277 0.82435 -0.08432 -0.15704 0.18045 1.17437 0.81400 0.75433 0.56234 0.90994 0.94340 0.75986 0.05260 0.18072 0.23436 1.17438 0.81402 0.75529 0.55859 0.96270 0.90210 0.74827 0.10509 0.00737 0.20033 0.50204 0.19052 0.50424 0.19320 0.50870 0.21119 0.51245 0.22289 0.50602 0.20456 0.47034 0.13714 0.47246 0.14003 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 S S O O O O O O N N N C C C C C C C C C C H H H H H H H 0.981247 0.991573 -0.560937 -0.565346 -0.483200 -0.482103 -0.493978 -0.494104 -0.054965 0.031395 -0.021644 0.422914 0.431002 -0.234541 -0.428956 -0.389120 -0.080664 -0.551530 0.372820 -0.385932 -0.228148 0.307441 0.302555 0.280110 0.264657 0.289419 0.392524 0.387511 0.00000 -1.46915197e-01 1.33556396e+00 2.25280241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3734 3.3947 0.5726 3.4628 -155.6273 -136.7052 -141.0262 -0.6452 20.9929 1.6004 -11.1744 7.7477 3.4267 -0.6452 20.9929 1.6004 -69.1384 131.1366 2.2024 -0.6437 -4.4682 38.4169 -21.4829 18.4077 10.7878 -35.4278 -10598.1751 -1820.7106 -463.5097 -103.3363 764.8251 -8.4926 -78.8046 -92.3993 -81.5903 -2031.4537 -1726.5427 -372.7738 -24.8500 45.4939 -5.2713 0 -1795.2255192 5.204E-9 2.629E-5 -8.3079001,5.7602308,2.5476693,-0.4797027,15.6077151,1.1898493 C01 [X(C10H7N3O6S2)] -0.1469152 1.335564 0.2252802 @ 0.000045968 -0.000033661 -0.000003805 0.000020268 0.000008090 -0.000089965 -0.000037843 0.000075966 0.000023399 -0.000020692 -0.000037769 0.000057930 -0.000025234 0.000033952 0.000007075 0.000005338 -0.000007610 -0.000017575 -0.000010510 0.000044020 0.000000289 -0.000005776 -0.000053544 0.000016244 0.000016384 0.000024786 -0.000040042 0.000043474 0.000004595 0.000082605 -0.000046974 -0.000000649 -0.000028939 0.000006325 0.000015776 0.000002345 0.000007336 0.000004068 0.000003807 -0.000008803 -0.000052632 -0.000015239 -0.000015417 0.000008085 0.000009164 -0.000002561 -0.000016128 -0.000000301 -0.000010716 0.000006543 0.000011693 -0.000012710 -0.000011992 0.000012569 0.000009108 0.000012133 -0.000007397 -0.000016041 0.000003111 0.000000342 0.000002434 -0.000024808 0.000006636 0.000008407 0.000000439 -0.000006318 -0.000001752 0.000001436 -0.000007896 -0.000001784 0.000001547 0.000002872 0.000007116 -0.000001770 0.000003091 -0.000001779 0.000005174 -0.000000624 0.000023715 -0.000047942 -0.000015761 0.000022722 0.000038785 -0.000006197 322.25349999999986 AuxInfo=1/0/N:20,21,16,18,15,13,12,17,19,14,11,9,10,4,7,8,3,5,6,2,1/E:(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.2,15.1,16.1,18.1,19.1/rA:28SSOOO1O1O1O1N2N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s10;;s12;s1;s12s14;s12;s2s16;s13;s9s14s18;s13;s17s20;s15;s16;s18;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000129830 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H7N3O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25349999999986 0 1 AuxInfo=1/0/N:20,21,16,18,15,13,12,17,19,14,11,9,10,4,7,8,3,5,6,2,1/E:(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.2,15.1,16.1,18.1,19.1/rA:28SSOOO1O1O1O1N2N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s10;;s12;s1;s12s14;s12;s2s16;s13;s9s14s18;s13;s17s20;s15;s16;s18;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15761.inp" -scrdir="/scratch/" chk=000129830-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 000129830 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 32 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000170 0.000047 0.047357 0.010592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.468625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1890.5294776396 240 556 240 84 84 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 28 28 28 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 0 322.25349999999986 AuxInfo=1/0/N:20,21,16,18,15,13,12,17,19,14,11,9,10,4,7,8,3,5,6,2,1/E:(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.2,15.1,16.1,18.1,19.1/rA:28SSOOO1O1O1O1N2N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s10;;s12;s1;s12s14;s12;s2s16;s13;s9s14s18;s13;s17s20;s15;s16;s18;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.016630 0.000000 1.855650 8.781849 0.000000 8.410998 1.856436 9.491671 0.000000 1.614048 7.762819 2.849661 8.150892 0.000000 1.617588 9.142991 2.824393 9.297965 2.799455 0.000000 7.924487 1.617060 8.663120 2.832403 7.369942 9.191366 0.000000 9.263646 1.617705 9.851413 2.823237 9.149128 10.388594 2.815616 0.000000 3.409164 8.291863 3.451289 8.697362 4.940386 3.394105 8.808212 9.107759 0.000000 3.210679 9.327494 2.960825 9.750419 4.820763 2.901133 9.703818 10.214636 1.266863 0.000000 3.708706 10.449362 3.202438 10.877308 5.265413 3.124936 10.753936 11.359484 2.430087 1.180886 0.000000 4.111185 4.134917 4.894817 4.717978 4.384663 5.179220 4.531368 5.234407 4.294065 5.234155 6.334718 0.000000 4.690653 4.668450 5.267768 5.189908 5.369203 5.500739 5.444190 5.424030 3.705019 4.853923 6.024564 1.450122 0.000000 1.877901 6.542406 2.744374 7.000998 2.847846 2.889451 6.723313 7.659861 2.585692 3.118768 4.092199 2.439023 2.818575 0.000000 2.750079 5.293260 3.699822 5.807681 2.977137 3.959184 5.365119 6.517421 3.832895 4.492898 5.475779 1.426811 2.474468 1.388650 0.000000 5.230321 2.801263 6.052052 3.528114 5.136017 6.375659 3.117002 4.074724 5.723169 6.656582 7.742941 1.430997 2.492556 3.755802 2.494021 0.000000 6.478136 1.871158 7.212969 2.751922 6.501335 7.538035 2.860870 2.861333 6.437255 7.502840 8.641662 2.411782 2.797499 4.850291 3.733012 1.385928 0.000000 4.196163 6.090546 4.596725 6.544176 5.261565 4.746737 6.815377 6.803190 2.361930 3.578174 4.756761 2.478045 1.422329 2.424432 2.829114 3.784327 4.219588 0.000000 2.926467 6.937511 3.333474 7.378917 4.202708 3.421483 7.406746 7.835908 1.412824 2.406482 3.564029 2.889048 2.482506 1.441982 2.487823 4.319901 5.102980 1.409004 0.000000 6.126216 4.124753 6.648782 4.647040 6.740037 6.897695 5.251863 4.522049 4.853017 6.071671 7.248559 2.490097 1.437236 4.255689 3.784425 2.861875 2.413736 2.495964 3.797258 0.000000 6.903591 2.827698 7.515971 3.469056 7.233982 7.809660 4.125808 3.152789 6.121606 7.301247 8.474255 2.858825 2.461628 5.101033 4.285100 2.484782 1.422341 3.766659 4.944001 1.393615 0.000000 2.791881 5.399395 3.860511 5.903671 2.392508 4.130832 5.155715 6.762753 4.729740 5.207404 6.068738 2.197934 3.477994 2.150194 1.096571 2.747520 4.120692 3.925323 3.469881 4.682329 4.952381 0.000000 5.303894 2.914707 6.196660 3.623429 4.871380 6.538763 2.653172 4.381820 6.396605 7.202284 8.220369 2.207165 3.494676 4.140244 2.759078 1.095471 2.164772 4.680690 4.985493 3.956974 3.471337 2.557963 0.000000 5.065161 6.719676 5.301007 7.137794 6.256852 5.415028 7.603079 7.234997 2.496546 3.750064 4.882201 3.475892 2.188856 3.411841 3.923282 4.676332 4.875681 1.094408 2.142917 2.741345 4.128759 5.019292 5.643831 0.000000 6.761616 4.987247 7.168916 5.427082 7.550883 7.383853 6.226289 5.126254 4.932468 6.189206 7.347576 3.480403 2.191502 4.893858 4.662252 3.956816 3.414810 2.729312 4.135500 1.094946 2.159626 5.633735 5.051903 2.517601 0.000000 7.990769 2.925657 8.565995 3.495212 8.322759 8.866895 4.426089 2.703464 7.031914 8.242597 9.418363 3.951905 3.466333 6.175656 5.378487 3.456875 2.185403 4.671985 5.930015 2.180448 1.093962 6.024060 4.347231 4.858112 2.519723 0.000000 2.370740 9.711761 1.001642 10.395387 3.167298 2.974081 9.520391 10.813034 4.141622 3.389635 3.280848 5.853122 6.250634 3.648264 4.601290 6.981692 8.176131 5.533753 4.221154 7.639456 8.509169 4.641980 7.056377 6.190533 8.143797 9.563104 0.000000 9.312364 2.364593 10.404641 1.001693 8.958331 10.212131 3.072353 3.031373 9.696379 10.741484 11.863093 5.678813 6.181476 7.955928 6.730478 4.430920 3.656851 7.542768 8.372425 5.594511 4.359800 6.746244 4.393183 8.125773 6.334578 4.238213 11.295451 0.000000 C10H7N3O6S2 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 0 322.25349999999986 AuxInfo=1/0/N:20,21,16,18,15,13,12,17,19,14,11,9,10,4,7,8,3,5,6,2,1/E:(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.2,15.1,16.1,18.1,19.1/rA:28SSOOO1O1O1O1N2N2N1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s10;;s12;s1;s12s14;s12;s2s16;s13;s9s14s18;s13;s17s20;s15;s16;s18;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6279283 0.1141831 0.1018877 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= 11026 NPrTT= 56405 LenC2= 8888 LenP2D= 27866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.54D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1794.13641297979 -1791.21489939079 2.921513589005 -1788.24752344210 2.967375948686 -1792.13576447514 -3.888241033037 -1794.07158370165 -1.935819226512 -1794.57018969952 -0.498605997866 -1794.98499166505 -0.414801965529 -1794.91873184707 0.066259817976 -1795.14893131010 -0.230199463033 -1795.21566175120 -0.066730441095 -1795.22075224889 -0.005090497693 -1795.22419540406 -0.003443155169 -1795.22504622046 -0.000850816401 -1795.22526058923 -0.000214368763 -1795.22526486957 -0.000004280349 -1795.22526978868 -0.000004919107 -1795.22547196054 -0.000202171862 -1795.22546959664 0.000002363899 -1795.22547187982 -0.000002283178 -1795.22547236696 -0.000000487136 -1795.22547393904 -0.000001572086 -1795.22547425069 -0.000000311642 -1795.22547425505 -0.000000004361 -1795.22547425573 -0.000000000681 -1795.22547425587 -0.000000000145 -1795.22547425581 0.000000000068 -1795.22547425584 -0.000000000034 -1795.22547426 27 1.788726450651e+03 -8.007819028627e+03 2.533337626081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194674 IEndB= 194674 NGot= 402653184 MDV= 402532991 LenX= 402532991 LenY= 402474950 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.51D-14 1.15D-09 XBig12= 1.52D+03 2.13D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.51D-14 1.15D-09 XBig12= 1.34D+03 7.72D+00. 84 vectors produced by pass 2 Test12= 1.51D-14 1.15D-09 XBig12= 6.13D+00 2.72D-01. 84 vectors produced by pass 3 Test12= 1.51D-14 1.15D-09 XBig12= 1.43D-02 1.50D-02. 82 vectors produced by pass 4 Test12= 1.51D-14 1.15D-09 XBig12= 5.89D-06 1.79D-04. 29 vectors produced by pass 5 Test12= 1.51D-14 1.15D-09 XBig12= 1.16D-09 2.71D-06. 3 vectors produced by pass 6 Test12= 1.51D-14 1.15D-09 XBig12= 2.11D-13 5.20D-08. 1 vectors produced by pass 7 Test12= 1.51D-14 1.15D-09 XBig12= 4.93D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 451 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.831 -2.488 189.637 1.714 1.035 111.498 904.495 15.474 497.555 -18.548 10.670 280.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2748.800S Wed Jul 5 03:50:29 2017 -88.35034 -88.33795 -18.83055 -18.81865 -18.81312 -18.81191 -18.80162 -18.80139 -14.19781 -14.11693 -14.10560 -10.02818 -10.00703 -9.99489 -9.97852 -9.97743 -9.97569 -9.97185 -9.96709 -9.96132 -9.96121 -7.94073 -7.92847 -5.96028 -5.95942 -5.95791 -5.94805 -5.94714 -5.94561 -1.08555 -1.03279 -1.02068 -0.95181 -0.94702 -0.93432 -0.92902 -0.91778 -0.86244 -0.82445 -0.77321 -0.76087 -0.73753 -0.68929 -0.68170 -0.63420 -0.61405 -0.60307 -0.57140 -0.53114 -0.52030 -0.50817 -0.49582 -0.48874 -0.48696 -0.48212 -0.46846 -0.45366 -0.45218 -0.43905 -0.43186 -0.42869 -0.41829 -0.41285 -0.40847 -0.39517 -0.39146 -0.37710 -0.36975 -0.35793 -0.32498 -0.31468 -0.30890 -0.30361 -0.30199 -0.29777 -0.29341 -0.29064 -0.28545 -0.28005 -0.27624 -0.27450 -0.26859 -0.26276 -0.23714 -0.14999 -0.14064 -0.13092 -0.12130 -0.11659 -0.08506 -0.08116 -0.06248 -0.05051 -0.03760 -0.02117 -0.01573 -0.00194 0.01569 0.02696 0.03591 0.05040 0.07416 0.07746 0.08129 0.09852 0.12034 0.12626 0.14408 0.15127 0.17358 0.18882 0.19432 0.21679 0.22141 0.23202 0.24104 0.25339 0.25890 0.26601 0.28512 0.29314 0.29865 0.30480 0.31168 0.32092 0.32160 0.32837 0.33048 0.34543 0.34759 0.35597 0.35908 0.36121 0.37007 0.37207 0.37551 0.38581 0.39356 0.39869 0.40933 0.41283 0.43074 0.44012 0.47005 0.47766 0.47943 0.48316 0.49351 0.51185 0.51610 0.52509 0.53663 0.54790 0.55818 0.57458 0.57864 0.58299 0.59016 0.59301 0.60076 0.60361 0.61386 0.62351 0.63865 0.64783 0.68001 0.69214 0.70240 0.70474 0.71562 0.72209 0.74402 0.74833 0.75951 0.76661 0.77252 0.77874 0.78855 0.79951 0.80602 0.82175 0.83098 0.85144 0.86445 0.88681 0.90784 0.93903 0.95278 0.95408 0.98774 0.99768 1.01938 1.03708 1.05430 1.08010 1.08441 1.13617 1.15428 1.17939 1.25861 1.27152 1.29537 1.30187 1.32273 1.34355 1.37557 1.39715 1.41871 1.48709 1.57132 1.61201 4.98518 4.99090 5.02181 5.03195 5.06448 5.07043 7.27584 7.34469 22.20618 22.41268 22.50509 22.52960 22.55259 22.63979 22.66464 22.69561 22.71461 22.74076 31.15595 31.47376 31.51042 41.32826 41.33762 41.38828 41.39483 41.42738 41.43249 191.50507 191.58645 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 S S O O O O O O N N N C C C C C C C C C C H H H H H H H 0.981414 0.991627 -0.561021 -0.565350 -0.483212 -0.482191 -0.493963 -0.494135 -0.054953 0.031504 -0.021722 0.422857 0.430926 -0.234486 -0.428920 -0.389260 -0.080495 -0.551496 0.372710 -0.385898 -0.228264 0.307445 0.302604 0.280113 0.264672 0.289449 0.392540 0.387505 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 20 21 S S O O O O O O N N N C C C C C C C C C C 0.981414 0.991627 -0.168481 -0.177844 -0.483212 -0.482191 -0.493963 -0.494135 -0.054953 0.031504 -0.021722 0.422857 0.430926 -0.234486 -0.121476 -0.086657 -0.080495 -0.271383 0.372710 -0.121226 0.061185 0.00000 -1.33762278e-01 1.35401879e+00 6.96294403e-02 4.03830524e+02 -2.48809341e+00 1.89637324e+02 1.71445913e+00 1.03488412e+00 1.11497625e+02 -6.7557 -0.0020 0.0010 0.0011 1.3657 5.0896 23.7012 31.8360 66.5832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6948 31.7846 66.5827 74.4224 76.8678 90.8361 125.7705 134.1202 143.6382 159.2605 165.6564 184.9755 196.5529 210.3781 221.6453 253.1516 280.5493 283.1599 301.4184 310.4313 325.6360 341.7270 346.1966 378.2591 401.0229 405.8579 436.0347 446.9230 459.2323 484.2780 503.8650 533.9628 542.4733 585.5802 599.9995 619.4452 640.8227 694.6991 705.1165 778.7223 792.1430 831.2471 833.8360 834.6678 883.8930 900.4410 927.2432 941.7363 954.8265 969.4516 970.8791 990.2064 1046.8338 1049.6941 1058.8123 1091.1367 1152.1577 1221.3817 1226.9367 1268.9820 1286.4618 1369.0096 1374.9963 1419.4315 1439.7274 1448.7502 1489.8610 1561.2840 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