Gaussian 09 GINC-KIMIK2035 CBGUSER 000053456 EM64L-G09RevD.01 17-May-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 238.1353999999999 0 1 AuxInfo=1/0/N:18,14,15,12,13,9,10,17,8,16,11,7,6,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s8;s8;s1s5;s9;s10;s6;s12s13;s2s11;s3s16;s17;s9;s10;s12;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2143.inp" -scrdir="/scratch/" chk=000053456.chk nprocshared=4 mem=7GB #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 000053456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 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 (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 2 3 4 5 5 5 6 6 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 16 17 18 18 18 11 16 17 7 6 8 11 7 14 9 10 12 19 13 20 16 15 21 15 22 23 24 25 26 17 18 27 28 29 1.2243 1.2222 1.2218 1.2361 1.4171 1.4497 1.405 1.3133 1.4604 1.3686 1.3685 1.3947 1.083 1.3949 1.0799 1.5001 1.3948 1.0862 1.395 1.0862 1.0962 1.0948 1.0968 1.0861 1.5052 1.4981 1.0907 1.0928 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 5 7 4 5 5 9 8 8 12 8 8 13 1 1 5 9 9 15 10 10 15 6 6 6 23 23 24 12 12 13 2 2 11 3 3 16 17 17 17 27 27 28 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 11 11 7 14 14 6 9 10 10 12 19 19 13 20 20 5 16 16 15 21 21 15 22 22 23 24 25 24 25 25 13 26 26 11 17 17 16 18 18 27 28 29 28 29 29 120.8698 115.9904 123.136 115.0356 114.8038 120.9574 112.7775 118.0181 118.0351 123.9468 118.0298 124.1542 117.7444 118.019 124.9082 117.0672 129.8757 114.0807 116.0295 119.9995 120.0404 119.9565 119.9972 120.0448 119.9578 111.921 113.2348 110.1324 107.5372 106.2713 107.4004 120.0077 119.9983 119.9939 117.4222 118.4083 124.1635 118.3561 124.6197 117.0236 110.5612 110.0081 109.1213 110.4924 108.4014 108.1964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 6 6 11 11 6 6 8 8 5 14 5 5 5 7 7 7 5 5 10 10 5 5 9 9 8 8 19 19 8 8 20 20 1 1 5 5 9 9 21 21 10 10 22 22 2 2 11 11 3 3 3 16 16 16 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 6 6 6 6 8 8 8 8 11 11 11 11 7 7 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 7 14 7 14 9 10 9 10 1 16 1 16 4 4 23 24 25 23 24 25 12 19 12 19 13 20 13 20 15 21 15 21 15 22 15 22 2 17 2 17 13 26 13 26 12 26 12 26 3 18 3 18 27 28 29 27 28 29 -57.2894 89.9873 122.0269 -90.6964 149.2562 -30.7615 -30.0099 149.9725 -177.8294 0.708 1.4698 -179.9928 175.0914 29.9971 25.9805 -95.7716 143.963 171.1499 49.3977 -70.8676 179.9881 -3.1651 0.0069 176.8537 -179.9795 -0.8669 0.0017 179.1143 -0.0106 179.303 -177.0624 2.2512 -0.0066 179.8423 -179.1894 0.6596 -89.9922 90.9217 91.2372 -87.8489 0.0059 179.8861 -179.3083 0.5719 0.0028 -179.8774 -179.8462 0.2736 -0.0083 179.7142 179.0695 -1.2081 -115.1848 122.5049 3.9512 65.112 -57.1983 -175.752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7763 LenP2D= 25868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.36D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00118 0.00198 0.00406 0.00764 0.01039 0.01255 0.01704 0.02019 0.02133 0.02156 0.02161 0.02162 0.02211 0.02261 0.02333 0.02396 0.02551 0.03017 0.03233 0.03565 0.03993 0.07194 0.07427 0.07590 0.07967 0.14444 0.15645 0.15859 0.15968 0.16000 0.16002 0.16030 0.16110 0.16201 0.16357 0.17226 0.20309 0.21377 0.22039 0.22386 0.23645 0.23896 0.24058 0.24805 0.25019 0.25045 0.25372 0.26103 0.29297 0.29691 0.32454 0.32669 0.33839 0.34172 0.34315 0.34440 0.34492 0.34939 0.35035 0.35258 0.35269 0.35373 0.35726 0.36087 0.36706 0.39240 0.40527 0.40583 0.42661 0.44445 0.44984 0.46513 0.47244 0.49175 0.52214 0.52741 0.85793 0.88105 0.94272 0.94707 RFO step: Lambda=-4.17020029D-08. 1 2 0.00067515 0.00000034 0.00000031 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.38736 2.37070 2.36756 2.40680 2.64953 2.73716 2.65913 2.67675 2.78689 2.67694 2.67605 2.66522 2.06375 2.66645 2.06830 2.90787 2.67296 2.06923 2.67177 2.06936 2.08255 2.08215 2.08614 2.06912 2.95211 2.85892 2.09038 2.09048 2.07953 2.04897 2.04908 2.16675 1.98403 2.10659 2.18284 1.99180 2.09213 2.08390 2.10695 2.07958 2.10109 2.10245 2.08448 2.09760 2.10105 2.16643 2.06772 2.04539 2.10613 2.08121 2.09584 2.10112 2.08451 2.09752 1.91649 1.87060 1.90559 1.92447 1.92913 1.91659 2.08805 2.09759 2.09755 2.12022 2.12637 2.02855 2.06859 2.17306 2.04071 1.93397 1.91175 1.91672 1.86774 1.92450 1.90843 -1.93336 1.35033 1.01203 -1.98746 -2.64531 0.47458 0.70695 -2.45635 -2.88990 0.34509 0.04101 -3.00718 -3.04588 -0.05363 -0.90307 -2.99359 1.21454 2.39766 0.30714 -1.76792 3.12596 -0.02814 0.00637 3.13545 -3.11594 0.03731 0.00376 -3.12618 -0.01144 3.13597 -3.14051 0.00690 -0.00896 -3.14060 3.12095 -0.01068 -2.20818 0.79981 0.84548 -2.42972 0.00635 -3.13633 -3.14111 -0.00060 0.00399 -3.13652 3.13555 -0.00496 0.44858 -2.65125 -2.55889 0.62446 -2.31517 1.91135 -0.18478 0.78189 -1.27477 2.91228 -0.00001 0.00009 0.00003 -0.00006 0.00000 0.00002 0.00001 0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00001 -0.00003 0.00009 0.00000 0.00004 0.00010 0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00014 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00002 -0.00011 0.00003 -0.00002 0.00011 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00005 -0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00022 0.00028 -0.00027 0.00023 0.00002 0.00002 0.00008 0.00007 -0.00006 -0.00003 -0.00012 -0.00010 0.00020 -0.00033 0.00098 0.00089 0.00094 0.00154 0.00145 0.00150 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00028 -0.00020 -0.00030 -0.00023 0.00001 0.00003 0.00001 0.00004 0.00000 -0.00003 -0.00003 -0.00005 0.00056 0.00059 0.00047 0.00051 0.00017 0.00018 0.00016 0.00013 0.00015 0.00012 -0.00002 0.00008 0.00003 -0.00005 -0.00004 0.00003 0.00000 0.00005 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00010 0.00003 0.00000 0.00001 0.00001 -0.00008 0.00016 -0.00011 0.00007 -0.00001 -0.00009 -0.00012 -0.00006 0.00001 0.00005 -0.00002 -0.00003 0.00005 -0.00004 0.00004 0.00000 -0.00007 -0.00003 0.00012 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00004 -0.00001 -0.00014 0.00006 0.00007 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00005 -0.00005 -0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00024 0.00049 0.00008 0.00033 0.00025 0.00031 0.00039 0.00044 0.00018 0.00007 0.00002 -0.00010 0.00014 -0.00011 -0.00085 -0.00070 -0.00075 -0.00059 -0.00044 -0.00049 0.00014 0.00015 0.00008 0.00009 -0.00014 -0.00015 -0.00009 -0.00010 -0.00002 -0.00005 -0.00003 -0.00006 0.00003 0.00001 0.00004 0.00003 -0.00029 -0.00028 -0.00019 -0.00017 -0.00004 -0.00006 -0.00001 -0.00003 0.00003 0.00006 0.00005 0.00007 0.00004 0.00016 0.00002 0.00014 0.00085 0.00081 0.00082 0.00073 0.00069 0.00070 0.00002 0.00013 0.00004 -0.00008 0.00005 0.00004 0.00004 0.00015 0.00011 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00015 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00024 0.00005 0.00000 0.00001 0.00000 -0.00013 0.00017 -0.00008 0.00003 -0.00004 -0.00010 -0.00013 -0.00006 0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00010 -0.00003 0.00014 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00004 -0.00003 0.00009 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00007 0.00011 -0.00005 -0.00006 -0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00077 -0.00019 0.00056 0.00027 0.00032 0.00047 0.00052 0.00012 0.00003 -0.00011 -0.00020 0.00034 -0.00044 0.00013 0.00019 0.00019 0.00095 0.00101 0.00101 0.00012 0.00016 0.00007 0.00011 -0.00012 -0.00015 -0.00007 -0.00010 -0.00002 -0.00005 -0.00006 -0.00009 0.00001 0.00003 0.00004 0.00006 -0.00057 -0.00048 -0.00049 -0.00040 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00059 0.00074 0.00050 0.00065 0.00102 0.00099 0.00098 0.00086 0.00084 0.00083 2.38738 2.37082 2.36760 2.40673 2.64957 2.73719 2.65917 2.67690 2.78700 2.67696 2.67606 2.66522 2.06376 2.66647 2.06830 2.90773 2.67299 2.06923 2.67178 2.06936 2.08254 2.08215 2.08615 2.06913 2.95187 2.85897 2.09038 2.09049 2.07954 2.04884 2.04925 2.16667 1.98406 2.10655 2.18274 1.99167 2.09206 2.08395 2.10697 2.07958 2.10106 2.10248 2.08446 2.09759 2.10107 2.16632 2.06768 2.04553 2.10611 2.08125 2.09582 2.10112 2.08453 2.09750 1.91645 1.87059 1.90555 1.92444 1.92922 1.91661 2.08806 2.09759 2.09753 2.12020 2.12635 2.02861 2.06869 2.17300 2.04065 1.93393 1.91179 1.91673 1.86777 1.92449 1.90842 -1.93334 1.35110 1.01185 -1.98690 -2.64504 0.47490 0.70742 -2.45583 -2.88978 0.34513 0.04091 -3.00737 -3.04554 -0.05407 -0.90295 -2.99340 1.21473 2.39861 0.30815 -1.76691 3.12609 -0.02798 0.00644 3.13556 -3.11605 0.03716 0.00369 -3.12628 -0.01147 3.13592 -3.14057 0.00681 -0.00895 -3.14057 3.12100 -0.01062 -2.20875 0.79933 0.84498 -2.43012 0.00632 -3.13635 -3.14111 -0.00060 0.00402 -3.13649 3.13557 -0.00495 0.44918 -2.65051 -2.55840 0.62511 -2.31415 1.91234 -0.18380 0.78276 -1.27394 2.91311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.002516 0.000675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.443200e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 6 6 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 16 17 18 18 18 11 16 17 7 6 8 11 7 14 9 10 12 19 13 20 16 15 21 15 22 23 24 25 26 17 18 27 28 29 1.2633 1.2545 1.2529 1.2736 1.4021 1.4484 1.4071 1.4165 1.4748 1.4166 1.4161 1.4104 1.0921 1.411 1.0945 1.5388 1.4145 1.095 1.4138 1.0951 1.102 1.1018 1.1039 1.0949 1.5622 1.5129 1.1062 1.1062 1.1004 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 8 5 5 7 4 5 5 9 8 8 12 8 8 13 1 1 5 9 9 15 10 10 15 6 6 6 23 23 24 12 12 13 2 2 11 3 3 16 17 17 17 27 27 28 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 11 11 7 14 14 6 9 10 10 12 19 19 13 20 20 5 16 16 15 21 21 15 22 22 23 24 25 24 25 25 13 26 26 11 17 17 16 18 18 27 28 29 28 29 29 117.3972 117.4037 124.1456 113.6766 120.6985 125.0675 114.1215 119.87 119.3989 120.7192 119.1512 120.3835 120.4614 119.4319 120.1834 120.3813 124.1271 118.4715 117.192 120.6722 119.2443 120.0826 120.3853 119.4335 120.1788 109.8069 107.1774 109.182 110.2637 110.5308 109.8125 119.6362 120.1831 120.1806 121.4798 121.8322 116.2271 118.5213 124.507 116.9242 110.8082 109.5354 109.8199 107.0138 110.2656 109.345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 6 6 11 11 6 6 8 8 5 14 5 5 5 7 7 7 5 5 10 10 5 5 9 9 8 8 19 19 8 8 20 20 1 1 5 5 9 9 21 21 10 10 22 22 2 2 11 11 3 3 3 16 16 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 6 6 6 6 8 8 8 8 11 11 11 11 7 7 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 7 14 7 14 9 10 9 10 1 16 1 16 4 4 23 24 25 23 24 25 12 19 12 19 13 20 13 20 15 21 15 21 15 22 15 22 2 17 2 17 13 26 13 26 12 26 12 26 3 18 3 18 27 28 29 27 28 -110.7735 77.3681 57.9853 -113.8731 -151.5649 27.1913 40.5054 -140.7384 -165.579 19.7724 2.35 -172.2986 -174.5162 -3.0725 -51.7423 -171.5201 69.5879 137.3755 17.5977 -101.2943 179.1046 -1.6125 0.3651 179.6481 -178.53 2.1376 0.2153 -179.117 -0.6557 179.6778 -179.9381 0.3955 -0.5135 -179.9429 178.8175 -0.6119 -126.5192 45.8258 48.4423 -139.2128 0.3638 -179.6982 -179.9725 -0.0346 0.2284 -179.7095 179.6535 -0.2844 25.7019 -151.9053 -146.6138 35.779 -132.6495 109.5122 -10.5872 44.7991 -73.0392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1353999999999 AuxInfo=1/0/N:18,14,15,12,13,9,10,17,8,16,11,7,6,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s8;s8;s1s5;s9;s10;s6;s12s13;s2s11;s3s16;s17;s9;s10;s12;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998732 0.000000 4.367352 2.666930 0.000000 5.558711 4.860268 4.984120 0.000000 2.382972 3.163868 4.489188 3.403354 0.000000 3.577524 3.201881 4.186626 2.123556 1.417130 0.000000 4.471726 4.330116 4.682727 1.236088 2.303916 1.313257 0.000000 2.995108 4.503570 5.891112 4.087782 1.449711 2.493618 2.957100 0.000000 2.880136 5.193969 6.418269 5.208040 2.416386 3.662864 4.004874 1.368638 0.000000 4.263276 5.320676 6.836468 4.056914 2.416524 2.892450 3.179826 1.368547 2.416193 0.000000 1.224266 2.330849 3.733381 4.386624 1.405026 2.393208 3.362353 2.510496 2.926687 3.672803 0.000000 4.149888 6.528365 7.807354 6.149768 3.690772 4.819599 5.010752 2.369028 1.394674 2.789910 4.299975 0.000000 5.205951 6.629717 8.154777 5.211240 3.690959 4.263766 4.379702 2.368998 2.789746 1.394884 4.838840 2.416085 0.000000 4.361449 3.242732 4.731656 2.619556 2.424329 1.460381 2.414632 3.316312 4.618471 3.289387 3.223614 5.658493 4.637873 0.000000 5.159836 7.148914 8.579479 6.151171 4.184922 5.060646 5.165196 2.735211 2.415720 2.416061 5.090535 1.394765 1.394982 5.666443 0.000000 2.290821 1.222199 2.346338 4.368832 2.464607 2.685414 3.645441 3.836512 4.391395 4.840697 1.500112 5.775896 6.124562 3.276982 6.517159 0.000000 3.307332 2.347263 1.221838 4.447106 3.435099 3.364429 3.883872 4.781203 5.225769 5.816677 2.655504 6.611305 7.087763 4.176313 7.427832 1.505155 0.000000 3.511345 3.669310 2.411853 4.515855 3.603380 3.697840 3.809022 4.686206 4.874004 5.808567 3.029782 6.176735 6.938120 4.876899 7.095227 2.561022 1.498102 0.000000 2.335848 5.012209 5.998393 5.606903 2.685854 3.999710 4.371625 2.170346 1.083007 3.411221 2.696973 2.127047 3.871362 5.083633 3.380918 4.097509 4.787311 4.314116 0.000000 4.806921 5.240836 6.795212 3.561783 2.696882 2.663098 2.963865 2.174954 3.413312 1.079855 4.013976 3.868683 2.117216 2.653441 3.373846 4.928088 5.903072 6.071605 4.335422 0.000000 4.592691 7.241612 8.408126 7.091911 4.567868 5.763198 5.925893 3.358558 2.154434 3.876036 4.966468 1.086170 3.400059 6.670116 2.153623 6.438597 7.194349 6.636947 2.442946 4.954736 0.000000 6.215464 7.401013 8.976520 5.603674 4.568249 4.924902 4.963077 3.358616 3.875940 2.154692 5.779965 3.400082 1.086197 5.079117 2.153855 6.987272 7.961511 7.864893 4.957456 2.430208 4.296511 0.000000 3.984359 2.766760 4.815695 3.688856 2.531601 2.128338 3.323230 3.414485 4.618794 3.500325 3.001796 5.669661 4.802621 1.096248 5.745524 3.084756 4.276191 5.156981 5.033815 2.994901 6.643267 5.286916 0.000000 5.137587 4.299540 5.794639 2.753311 3.018480 2.143070 2.720177 3.485230 4.851752 3.009890 4.062071 5.676485 4.212345 1.094793 5.415266 4.325372 5.218081 5.790682 5.508375 2.099727 6.742074 4.439025 1.767374 0.000000 5.032902 3.280247 4.404970 2.595338 3.282375 2.106690 2.808154 4.331543 5.598440 4.345235 3.857957 6.692534 5.686007 1.096753 6.729376 3.479984 4.121998 4.978624 5.967129 3.655156 7.687078 6.077537 1.754529 1.766234 0.000000 6.147226 8.215978 9.654128 7.096930 5.270991 6.120272 6.159809 3.821281 3.399913 3.400228 6.152484 2.153985 2.154134 6.681458 1.086070 7.592500 8.494166 8.108962 4.271910 4.263132 2.480160 2.480327 6.756070 6.347958 7.743744 0.000000 3.712103 4.011654 3.091971 3.655144 3.150830 3.093020 2.913266 4.112571 4.411206 5.116319 3.025977 5.651586 6.217746 4.412693 6.445220 2.875364 2.140510 1.090736 4.031118 5.356340 6.192753 7.096809 4.880803 5.199825 4.586178 7.447225 0.000000 3.016584 3.958491 3.124163 5.291910 3.709499 4.187505 4.406750 4.601353 4.493732 5.859793 2.925114 5.751898 6.872353 5.406392 6.826510 2.809460 2.135152 1.092818 3.739671 6.295779 6.065056 7.872594 5.543385 6.299334 5.673960 7.800219 1.794029 0.000000 4.543832 4.463721 2.551756 5.075414 4.660037 4.604319 4.550374 5.728287 5.887980 6.812837 4.110997 7.148793 7.928057 5.739343 8.074500 3.476202 2.124845 1.094031 5.293027 7.038625 7.556141 8.835098 6.083022 6.649790 5.694695 9.066259 1.772002 1.771399 0.000000 0.7205098 0.3054000 0.2590507 -14.14036 -14.11433 -10.04578 -10.01994 -10.01674 -9.97805 -9.96186 -9.93132 -9.92856 -9.92635 -9.92543 -9.92349 -9.91448 -1.13453 -1.04093 -1.01803 -0.99497 -0.99268 -0.86489 -0.81331 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0.71377 0.72153 0.75055 0.77583 0.78403 0.79047 0.82897 0.83453 0.85648 0.87043 0.88528 0.89781 0.90894 0.92307 0.93183 0.95732 0.96585 0.99350 1.01147 1.02512 1.03264 1.08302 1.08465 1.10917 1.11046 1.11601 1.13669 1.15455 1.19074 1.19900 1.23944 1.29717 1.34253 1.37567 1.46746 1.49620 1.61413 1.63091 1.68551 1.70831 22.25763 22.33885 22.50563 22.51563 22.53474 22.54463 22.56146 22.61400 22.63054 22.67463 22.78301 31.25331 31.42620 31.48756 41.46547 41.49153 41.51712 41.52546 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 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 -18.81561 -18.80064 -18.79363 -18.79217 -14.14770 -14.14036 -14.11433 -10.04578 -10.01994 -10.01674 -9.97805 -9.96186 -9.93132 -9.92856 -9.92635 -9.92543 -9.92349 -9.91448 -1.13453 -1.04093 -1.01803 -0.99497 -0.99268 -0.86489 -0.81331 -0.74021 -0.73175 -0.71568 -0.71236 -0.65652 -0.63237 -0.60657 -0.58106 -0.55686 -0.53407 -0.52235 -0.48941 -0.47714 -0.46592 -0.46096 -0.44380 -0.43821 -0.43290 -0.42028 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-104.3687 1.6681 -7.2564 -15.4116 -1.8192 -1.2650 3.0842 1.6681 -7.2564 -15.4116 148.5632 -18.6931 1.2160 12.5090 -7.6631 25.3868 -8.1395 -1.7399 -12.3910 -1.7608 -3874.2890 -1405.0374 -628.1847 -5.8934 -14.1380 13.5037 -55.2748 -22.4083 17.6027 -769.2951 -757.0572 -312.6460 -48.7937 22.0675 0.0473 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 0 238.1353999999999 AuxInfo=1/0/N:18,14,15,12,13,9,10,17,8,16,11,7,6,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s8;s8;s1s5;s9;s10;s6;s12s13;s2s11;s3s16;s17;s9;s10;s12;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.407422 0.000000 3.997466 2.863135 0.000000 5.210950 3.886230 5.345708 0.000000 2.360252 2.997113 4.885073 3.495936 0.000000 3.576153 2.930280 5.067850 2.258998 1.402068 0.000000 4.000707 3.350349 4.802118 1.273626 2.359502 1.416477 0.000000 2.933279 4.372876 6.201814 4.483242 1.448441 2.435725 3.387598 0.000000 2.968468 4.983908 6.687695 5.830956 2.479600 3.685486 4.703629 1.416573 0.000000 4.179866 5.405938 7.243084 4.451715 2.473277 2.848991 3.546870 1.416107 2.462015 0.000000 1.263339 2.440859 3.704435 4.053193 1.407149 2.400409 2.895160 2.523112 3.058684 3.702462 0.000000 4.226621 6.379292 8.064444 6.894847 3.764168 4.833375 5.813719 2.437672 1.410372 2.827028 4.434405 0.000000 5.150002 6.712376 8.531348 5.785635 3.762764 4.235586 4.934839 2.441332 2.833125 1.411026 4.901652 2.444887 0.000000 4.684983 3.252074 5.858583 2.785363 2.500383 1.474756 2.565481 3.241798 4.309637 3.532797 3.507929 5.345464 4.742813 0.000000 5.174643 7.133146 8.897790 6.884200 4.270340 5.061385 5.917398 2.822076 2.454630 2.451141 5.202479 1.414471 1.413840 5.532011 0.000000 2.411922 1.254518 2.424696 3.810240 2.515329 2.794608 2.973497 3.886925 4.503425 4.950100 1.538781 5.904049 6.251878 3.646143 6.659024 0.000000 3.007507 2.466083 1.252859 4.484032 3.799458 4.058373 3.757173 5.085849 5.662572 6.071649 2.633050 7.019449 7.355726 5.049640 7.771419 1.562187 0.000000 3.181780 3.735485 2.450712 4.568119 4.085849 4.397458 3.761934 5.169263 5.824716 5.951217 3.045107 7.056463 7.167380 5.656860 7.656964 2.620986 1.512876 0.000000 2.500299 4.617412 6.177452 6.202242 2.708736 4.022403 5.052724 2.182722 1.092092 3.451384 2.823114 2.177959 3.925210 4.620522 3.445142 4.159116 5.274589 5.607701 0.000000 4.639412 5.390030 7.194971 3.655271 2.696276 2.550684 2.936423 2.182153 3.452305 1.094497 3.954249 3.921416 2.179690 3.254707 3.444204 4.972582 6.020065 5.830349 4.354143 0.000000 4.719780 7.028244 8.610410 7.908903 4.643660 5.791798 6.803752 3.428177 2.167275 3.922010 5.121971 1.094989 3.438801 6.252437 2.180006 6.566858 7.636845 7.720404 2.499005 5.016376 0.000000 6.135559 7.558967 9.374201 6.125765 4.640578 4.888648 5.429075 3.432101 3.928175 2.169969 5.828468 3.439608 1.095059 5.318963 2.180527 7.114714 8.177881 7.896757 5.020255 2.502735 4.347464 0.000000 4.987970 4.074056 6.734895 3.680333 2.748528 2.119156 3.357736 2.986925 3.909352 3.126954 3.956789 4.738910 4.116835 1.102038 4.831359 4.409617 5.881340 6.436481 4.351587 3.038873 5.626913 4.678008 0.000000 5.570978 3.876372 6.316512 2.340609 3.376687 2.085357 2.637900 4.101977 5.283659 4.108131 4.350932 6.245813 5.292638 1.101827 6.256253 4.306731 5.549436 6.072356 5.671547 3.558121 7.202144 5.685437 1.808206 0.000000 4.678688 2.598668 5.393675 3.348453 2.860576 2.112685 3.151839 3.800375 4.645400 4.389229 3.513102 5.791651 5.586247 1.103939 6.198468 3.326744 4.773885 5.654324 4.707350 4.252707 6.584336 6.261687 1.812873 1.804786 0.000000 6.173341 8.215308 9.962319 7.891675 5.365254 6.127614 6.960075 3.917005 3.445252 3.442871 6.275560 2.181034 2.180439 6.534047 1.094929 7.744107 8.836073 8.677204 4.348371 4.348841 2.513825 2.514782 5.764677 7.217749 7.212277 0.000000 3.436190 3.847134 3.228469 3.697230 3.725344 3.810795 2.928306 4.775484 5.653820 5.334821 3.032612 6.834953 6.582420 5.134846 7.246856 2.791809 2.168280 1.106183 5.641795 5.054667 7.618239 7.208662 5.922323 5.423558 5.316121 8.266356 0.000000 2.623460 4.209044 3.097277 5.218734 4.031405 4.663376 4.223990 4.882528 5.334129 5.726798 2.914465 6.479227 6.811876 5.998040 7.145290 2.981393 2.152165 1.106234 5.077214 5.776740 7.055591 7.588830 6.631673 6.547229 6.045947 8.117730 1.778625 0.000000 4.195727 4.535871 2.602752 5.260325 5.175303 5.396210 4.624228 6.259506 6.904996 6.994044 4.130183 8.116615 8.199145 6.614974 8.705293 3.542008 2.151451 1.100442 6.661714 6.816139 8.756908 8.889092 7.449582 6.941846 6.575376 9.709123 1.810493 1.800342 0.000000 0.7102046 0.2829035 0.2378033 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8515 NPrTT= 44367 LenC2= 7676 LenP2D= 25400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.92D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -889.141299322156 -889.154316536799 -0.013017214643 -889.420088060931 -0.265771524132 -885.860205516458 3.559882544473 -889.159046488241 -3.298840971783 -889.602101680369 -0.443055192128 -889.639690349580 -0.037588669211 -889.649894426680 -0.010204077100 -889.651330394159 -0.001435967479 -889.651444422243 -0.000114028083 -889.651450533403 -0.000006111160 -889.651451754322 -0.000001220919 -889.651451860074 -0.000000105752 -889.651452004145 -0.000000144071 -889.651451995985 0.000000008160 -889.651452105687 -0.000000109702 -889.651452124811 -0.000000019123 -889.651452126969 -0.000000002159 -889.651452127187 -0.000000000218 -889.651452127197 -0.000000000010 -889.651452127173 0.000000000024 -889.651452127 21 8.871891908587e+02 -4.747959734795e+03 1.636661515076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05833451e+00 1.18665514e-01 2.40147648e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.025833777 -0.053512786 -0.003910063 -0.019686099 0.006320506 -0.058705990 -0.045059004 0.014067228 -0.007310741 -0.011146913 0.064173177 0.002989384 0.002484057 -0.021684088 0.005226510 0.013617972 -0.045588508 -0.066537686 0.010705740 -0.025226854 0.067331129 -0.053476559 0.010712907 -0.007474616 0.014147754 -0.029713897 0.019329376 0.027795509 0.021225128 -0.009248649 -0.016729586 0.047418995 0.020867874 0.005579089 -0.007776024 0.003181936 0.007729674 0.007642866 -0.002509481 -0.022850611 0.012806554 -0.024544279 0.015045740 -0.002229436 0.001169102 0.016018028 0.016299102 0.012701465 0.025760891 -0.018089097 0.027244570 -0.010943701 0.000012526 0.005299667 -0.006832770 -0.001211197 -0.001875799 -0.007420086 0.005276868 -0.002480537 0.001443407 -0.005041260 0.002523426 0.003471822 0.004560035 -0.001629739 0.000083413 -0.006913813 0.003863967 0.005899143 0.005088667 0.004994586 -0.002246316 0.003019694 0.000985454 0.006180253 -0.000617280 0.000633949 0.010101225 0.003788084 0.003053098 0.007589079 -0.005815874 0.000736405 -0.003094928 0.001007777 0.004095678 0.067331129 0.021485532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -889.698199494691 -889.698231557910 -0.000032063219 -889.698228990972 0.000002566937 -889.698268187084 -0.000039196112 -889.698267618723 0.000000568361 -889.698268477232 -0.000000858508 -889.698268469468 0.000000007764 -889.698268582262 -0.000000112794 -889.698268594629 -0.000000012367 -889.698268595168 -0.000000000539 -889.698268595303 -0.000000000135 -889.698268595335 -0.000000000033 -889.698268595372 -0.000000000037 -889.698268595 13 8.857352198577e+02 -4.686642083766e+03 1.607211945522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.817807 -18.809513 -18.792634 -18.786097 -14.148535 -14.128976 -14.121729 -10.049098 -10.032023 -10.017171 -9.985097 -9.959022 -9.938945 -9.935620 -9.935471 -9.933727 -9.932635 -9.910159 -1.085831 -1.020770 -0.999475 -0.976059 -0.974222 -0.841224 -0.797855 -0.727124 -0.712324 -0.707305 -0.704160 -0.656951 -0.628813 -0.601555 -0.574805 -0.542407 -0.514194 -0.512035 -0.483709 -0.468372 -0.453626 -0.450737 -0.437866 -0.428541 -0.420800 -0.415708 -0.412478 -0.404095 -0.399592 -0.395844 -0.394015 -0.382180 -0.372826 -0.366860 -0.361274 -0.353287 -0.345831 -0.334955 -0.330129 -0.305872 -0.286524 -0.272649 -0.256082 -0.248330 -0.235075 -0.224966 -0.214520 -0.151645 -0.130114 -0.097006 -0.065436 -0.058021 -0.022895 0.026076 0.064998 0.066198 0.074858 0.089369 0.094595 0.096778 0.107888 0.113474 0.117847 0.120400 0.128151 0.134295 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22.742440 31.274535 31.381062 31.486707 41.440942 41.491279 41.499136 41.531301 29.116867 29.116454 29.116743 29.116809 22.048864 22.046305 22.045369 15.955296 15.954373 15.956307 15.956427 15.956793 15.954593 15.954388 15.956028 15.955728 15.956114 15.954195 2.428505 2.364873 2.575035 2.592365 2.633176 2.082405 1.679222 1.693688 1.822475 1.600112 1.668467 1.850048 1.754404 1.675076 1.527753 1.534060 1.672277 1.581233 2.065737 1.302989 1.476683 1.768646 1.599663 1.890687 1.366603 1.374428 1.882638 1.361592 1.472773 1.604027 1.474999 1.982609 1.585970 1.691182 1.681917 1.472443 1.453159 1.391269 1.827774 1.795781 2.329330 1.886271 1.355078 2.266058 1.790780 2.457251 2.406447 2.214828 2.539700 2.023575 1.406621 1.727507 2.267550 3.057222 1.784149 1.847835 1.690566 1.607112 1.478451 1.976259 1.331325 1.553366 1.336633 1.256924 1.681878 1.408295 1.321541 1.275641 1.273029 1.519750 1.336541 2.085829 1.841079 1.582764 1.323645 1.529040 1.522425 1.496079 1.479261 1.324218 2.073485 1.893225 1.918869 1.500063 1.495182 2.256303 1.466981 1.856296 1.841949 1.476299 1.938180 2.509919 1.876503 1.598025 1.838647 1.641212 1.715752 2.250674 1.791856 2.284092 2.114560 2.039628 1.998493 2.208579 1.901660 2.363407 1.976851 1.932905 2.761118 2.749773 2.139248 2.525050 2.673863 2.322447 2.331687 2.294701 2.579265 2.172332 3.070560 2.146546 2.268784 1.988027 2.091390 2.399095 2.629919 2.802533 2.508208 2.557855 2.396267 2.430851 2.566257 2.604492 2.521896 2.591104 2.701063 2.700094 2.753179 2.807628 2.684538 2.921281 2.882351 2.759599 2.992576 2.956229 2.831476 2.927347 2.950941 2.782761 2.786695 2.707555 2.701495 2.567178 2.610038 2.748016 2.626604 3.450186 2.745334 2.699567 3.720023 2.877918 3.365457 3.833585 4.975659 5.106706 5.114233 5.247457 57.411755 57.419158 57.401227 57.396245 57.386088 57.404321 57.405661 57.392586 57.387435 57.396612 57.381618 80.091041 80.067062 80.062137 105.848290 105.844130 105.845697 105.841041 8.857352198576D+02 PT6480.100S 2017-05-17T18:04:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.182275 -0.123458 -0.126891 -0.215149 -0.227336 -0.057568 0.084696 0.559435 -0.345466 -0.358830 0.130287 -0.243692 -0.242922 -0.652831 -0.240927 0.008974 0.161588 -0.766892 0.283341 0.236665 0.242519 0.240242 0.278462 0.247030 0.286302 0.242688 0.260440 0.258637 0.262934 0.00000 -14.12898 -14.12173 -10.04910 -10.03202 -10.01717 -9.98510 -9.95902 -9.93895 -9.93562 -9.93547 -9.93373 -9.93263 -9.91016 -1.08583 -1.02077 -0.99947 -0.97606 -0.97422 -0.84122 -0.79786 -0.72712 -0.71232 -0.70731 -0.70416 -0.65695 -0.62881 -0.60155 -0.57480 -0.54241 -0.51419 -0.51204 -0.48371 -0.46837 -0.45363 -0.45074 -0.43787 -0.42854 -0.42080 -0.41571 -0.41248 -0.40410 -0.39959 -0.39584 -0.39401 -0.38218 -0.37283 -0.36686 -0.36127 -0.35329 -0.34583 -0.33495 -0.33013 -0.30587 -0.28652 -0.27265 -0.25608 -0.24833 -0.23507 -0.22497 -0.21452 -0.15164 -0.13011 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22.53202 22.60417 22.60831 22.64885 22.74244 31.27453 31.38106 31.48671 41.44094 41.49128 41.49914 41.53130 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 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 -18.81781 -18.80951 -18.79263 -18.78610 -14.14854 -14.12898 -14.12173 -10.04910 -10.03202 -10.01717 -9.98510 -9.95902 -9.93895 -9.93562 -9.93547 -9.93373 -9.93263 -9.91016 -1.08583 -1.02077 -0.99947 -0.97606 -0.97422 -0.84122 -0.79786 -0.72712 -0.71232 -0.70731 -0.70416 -0.65695 -0.62881 -0.60155 -0.57480 -0.54241 -0.51419 -0.51204 -0.48371 -0.46837 -0.45363 -0.45074 -0.43787 -0.42854 -0.42080 -0.41571 -0.41248 -0.40410 -0.39959 -0.39584 -0.39401 -0.38218 -0.37283 -0.36686 -0.36127 -0.35329 -0.34583 -0.33495 -0.33013 -0.30587 -0.28652 -0.27265 -0.25608 -0.24833 -0.23507 -0.22497 -0.21452 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13256 0.85909 0.97913 0.87179 1.29275 1.04822 1.02012 0.41536 0.24857 0.33540 1.13259 0.85905 0.98488 0.87321 1.33559 0.93554 1.07551 0.40590 0.31879 0.22048 1.13260 0.85906 0.98593 0.86616 1.07784 0.93099 1.33883 0.23328 0.32010 0.41340 1.13274 0.85889 0.99237 0.92865 1.02807 0.94759 1.31985 0.35400 0.22231 0.44146 1.15921 0.83095 0.82211 0.74684 0.97732 0.89924 1.18445 0.10561 0.06437 0.37670 1.15944 0.83080 0.84963 0.70378 1.12616 0.89713 0.96111 0.32505 0.13742 0.10764 1.16055 0.82952 0.96563 0.84562 0.79377 0.88333 0.99571 0.18509 0.05557 0.21255 1.17439 0.81408 0.76509 0.31677 0.78357 0.95242 0.83612 -0.13602 -0.15049 0.17802 1.17437 0.81407 0.75551 0.53969 0.93373 0.91533 0.76948 0.07889 0.13336 0.22725 1.17436 0.81408 0.75213 0.54268 0.91970 0.92610 0.77682 0.05276 0.17354 0.22798 1.17454 0.81394 0.79528 0.29187 0.88669 0.83266 0.76951 0.08878 0.08616 0.13574 1.17442 0.81413 0.75700 0.53314 0.91108 0.93152 0.76104 -0.01293 0.11672 0.22395 1.17442 0.81414 0.75679 0.52714 0.91676 0.92296 0.76415 0.02761 0.06568 0.23236 1.17422 0.81443 0.73778 0.70063 0.97461 0.96823 0.75743 0.19869 0.19026 0.08845 1.17442 0.81416 0.75702 0.53790 0.94221 0.89867 0.76010 0.14360 -0.00751 0.21984 1.17470 0.81368 0.79767 0.43869 0.90928 0.67241 0.86014 0.11221 0.15705 0.04525 1.17470 0.81385 0.79981 0.35321 0.83917 0.67391 0.92270 0.04691 0.14358 0.05402 1.17416 0.81430 0.72618 0.72061 0.95336 0.93359 0.86398 0.22321 0.20893 0.13758 0.51104 0.21506 0.51224 0.23056 0.51442 0.24817 0.51462 0.24885 0.50676 0.24233 0.50133 0.23038 0.50198 0.20743 0.51460 0.24670 0.50100 0.23635 0.49792 0.22640 0.50455 0.23930 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.202986 -0.141524 -0.158189 -0.225918 -0.166805 -0.098181 0.072667 0.466039 -0.341684 -0.360139 0.124823 -0.210078 -0.202016 -0.604745 -0.240413 0.018928 0.178152 -0.755908 0.273904 0.257199 0.237403 0.236527 0.250902 0.268285 0.290589 0.238699 0.262648 0.275675 0.256146 0.00000 2.60612392e+00 3.90532687e-01 -1.82184758e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6241 0.9926 -0.4631 6.7141 -110.9124 -108.8215 -100.5958 -1.8821 -6.5680 -1.7003 -4.1358 -2.0449 6.1807 -1.8821 -6.5680 -1.7003 178.1573 -22.4009 -12.1865 43.6442 12.5649 22.3441 -15.0074 7.0502 -25.1715 9.9727 -4240.6459 -1372.0810 -657.1831 -154.2513 161.7323 40.6170 105.0976 128.7801 76.9173 -891.7580 -814.9672 -317.3774 59.5723 65.8625 19.9130 0 -889.6982686 3.458E-9 2.739E-5 -3.0748832,-1.5203498,4.595233,-1.3993254,-4.8831154,-1.2641061 C01 [X(C11H11N3O4)] 2.6061239 0.3905327 -0.1821848 @ -0.000000359 0.000009518 -0.000000282 -0.000018251 0.000023140 -0.000081862 -0.000030289 -0.000008769 0.000005988 0.000029735 -0.000053695 -0.000001849 -0.000033434 -0.000005288 -0.000005683 0.000054701 -0.000025357 -0.000010958 -0.000056518 0.000074384 0.000037320 0.000028094 0.000015591 0.000009259 -0.000001862 -0.000010633 0.000001760 -0.000013338 0.000003696 0.000001501 -0.000030874 -0.000006838 -0.000019603 -0.000001864 -0.000007402 -0.000002105 0.000004745 0.000002373 0.000002990 -0.000019391 -0.000001823 -0.000031140 0.000002456 0.000004430 0.000000050 0.000012655 -0.000049637 0.000148379 0.000057008 0.000011208 -0.000066601 0.000009448 0.000018933 0.000005160 -0.000002878 0.000003222 -0.000005366 0.000001159 0.000003119 -0.000004423 0.000002966 0.000001794 0.000003551 0.000001427 0.000001114 -0.000000165 0.000003717 0.000009712 -0.000001669 0.000007784 0.000002023 -0.000001471 -0.000001932 -0.000001993 0.000006618 0.000002823 0.000001251 0.000002998 -0.000006405 -0.000001092 -0.000000575 -0.000000124 -0.000007391 0.000004384 -0.000001199 -0.000005588 0.000003793 238.1353999999999 AuxInfo=1/0/N:18,14,15,12,13,9,10,17,8,16,11,7,6,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s8;s8;s1s5;s9;s10;s6;s12s13;s2s11;s3s16;s17;s9;s10;s12;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000053456 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:18,14,15,12,13,9,10,17,8,16,11,7,6,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s8;s8;s1s5;s9;s10;s6;s12s13;s2s11;s3s16;s17;s9;s10;s12;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3402.inp" -scrdir="/scratch/" chk=000053456-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 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 (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| 0.000138 0.000038 0.047276 0.014363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.356272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.9966767557 202 476 202 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:18,14,15,12,13,9,10,17,8,16,11,7,6,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s8;s8;s1s5;s9;s10;s6;s12s13;s2s11;s3s16;s17;s9;s10;s12;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.407422 0.000000 3.997466 2.863135 0.000000 5.210950 3.886230 5.345708 0.000000 2.360251 2.997113 4.885072 3.495935 0.000000 3.576153 2.930280 5.067850 2.258998 1.402069 0.000000 4.000707 3.350349 4.802117 1.273625 2.359502 1.416476 0.000000 2.933278 4.372877 6.201814 4.483242 1.448441 2.435726 3.387598 0.000000 2.968468 4.983908 6.687695 5.830956 2.479600 3.685486 4.703629 1.416574 0.000000 4.179866 5.405938 7.243084 4.451715 2.473278 2.848991 3.546871 1.416107 2.462015 0.000000 1.263338 2.440859 3.704434 4.053193 1.407149 2.400410 2.895160 2.523112 3.058684 3.702462 0.000000 4.226620 6.379292 8.064443 6.894846 3.764168 4.833375 5.813719 2.437672 1.410372 2.827028 4.434404 0.000000 5.150002 6.712377 8.531348 5.785636 3.762765 4.235587 4.934840 2.441332 2.833125 1.411026 4.901653 2.444887 0.000000 4.684983 3.252075 5.858583 2.785363 2.500383 1.474757 2.565482 3.241797 4.309637 3.532797 3.507929 5.345464 4.742813 0.000000 5.174644 7.133147 8.897790 6.884200 4.270341 5.061386 5.917399 2.822077 2.454631 2.451141 5.202480 1.414471 1.413840 5.532011 0.000000 2.411922 1.254518 2.424696 3.810240 2.515329 2.794608 2.973497 3.886925 4.503425 4.950100 1.538781 5.904049 6.251879 3.646143 6.659025 0.000000 3.007507 2.466082 1.252859 4.484031 3.799457 4.058372 3.757172 5.085848 5.662571 6.071648 2.633050 7.019449 7.355726 5.049640 7.771419 1.562186 0.000000 3.181780 3.735485 2.450712 4.568119 4.085848 4.397457 3.761934 5.169262 5.824715 5.951216 3.045107 7.056462 7.167380 5.656860 7.656964 2.620986 1.512877 0.000000 2.500298 4.617412 6.177452 6.202242 2.708736 4.022404 5.052724 2.182721 1.092092 3.451384 2.823114 2.177959 3.925210 4.620522 3.445143 4.159116 5.274588 5.607701 0.000000 4.639412 5.390031 7.194971 3.655272 2.696277 2.550685 2.936424 2.182153 3.452305 1.094497 3.954250 3.921415 2.179690 3.254707 3.444204 4.972583 6.020065 5.830349 4.354143 0.000000 4.719780 7.028244 8.610409 7.908903 4.643661 5.791799 6.803752 3.428177 2.167275 3.922010 5.121971 1.094989 3.438801 6.252436 2.180006 6.566858 7.636845 7.720403 2.499005 5.016376 0.000000 6.135559 7.558968 9.374200 6.125765 4.640579 4.888648 5.429076 3.432101 3.928176 2.169970 5.828468 3.439608 1.095059 5.318963 2.180526 7.114714 8.177880 7.896757 5.020256 2.502735 4.347464 0.000000 4.987970 4.074057 6.734895 3.680333 2.748528 2.119156 3.357736 2.986925 3.909352 3.126954 3.956789 4.738910 4.116835 1.102038 4.831359 4.409618 5.881340 6.436481 4.351587 3.038873 5.626913 4.678007 0.000000 5.570978 3.876372 6.316512 2.340609 3.376687 2.085357 2.637899 4.101977 5.283659 4.108131 4.350932 6.245813 5.292638 1.101828 6.256253 4.306731 5.549436 6.072356 5.671547 3.558121 7.202143 5.685437 1.808206 0.000000 4.678687 2.598669 5.393675 3.348453 2.860576 2.112685 3.151839 3.800375 4.645400 4.389229 3.513102 5.791651 5.586247 1.103939 6.198467 3.326744 4.773884 5.654324 4.707350 4.252707 6.584336 6.261687 1.812873 1.804785 0.000000 6.173341 8.215308 9.962318 7.891675 5.365255 6.127615 6.960076 3.917005 3.445252 3.442871 6.275560 2.181034 2.180439 6.534046 1.094929 7.744107 8.836073 8.677204 4.348371 4.348841 2.513825 2.514782 5.764676 7.217749 7.212277 0.000000 3.436190 3.847133 3.228469 3.697229 3.725343 3.810794 2.928306 4.775484 5.653821 5.334821 3.032613 6.834953 6.582420 5.134847 7.246856 2.791809 2.168280 1.106183 5.641795 5.054668 7.618239 7.208663 5.922323 5.423557 5.316121 8.266357 0.000000 2.623460 4.209044 3.097277 5.218734 4.031404 4.663376 4.223991 4.882528 5.334129 5.726797 2.914465 6.479227 6.811876 5.998041 7.145291 2.981393 2.152165 1.106234 5.077213 5.776740 7.055590 7.588830 6.631673 6.547228 6.045947 8.117730 1.778626 0.000000 4.195727 4.535870 2.602752 5.260324 5.175302 5.396209 4.624228 6.259506 6.904996 6.994043 4.130183 8.116615 8.199145 6.614974 8.705293 3.542008 2.151451 1.100442 6.661713 6.816138 8.756907 8.889092 7.449582 6.941845 6.575376 9.709123 1.810493 1.800342 0.000000 C11H11N3O4 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 0 238.1353999999999 AuxInfo=1/0/N:18,14,15,12,13,9,10,17,8,16,11,7,6,5,3,2,1,4/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:29O1O1O1O1NNN2C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s8;s8;s1s5;s9;s10;s6;s12s13;s2s11;s3s16;s17;s9;s10;s12;s13;s14;s14;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7102046 0.2829035 0.2378033 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= 8515 NPrTT= 44367 LenC2= 7676 LenP2D= 25400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.92D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -889.161636200114 -887.688379172661 1.473257027453 -888.750847508631 -1.062468335970 -889.652713116338 -0.901865607707 -889.644865268390 0.007847847948 -889.683261794176 -0.038396525786 -889.697600303697 -0.014338509521 -889.698131891165 -0.000531587468 -889.698203988538 -0.000072097373 -889.698221317898 -0.000017329361 -889.698222878924 -0.000001561026 -889.698286417652 -0.000063538728 -889.698286448229 -0.000000030577 -889.698286424931 0.000000023298 -889.698286619875 -0.000000194944 -889.698286670319 -0.000000050444 -889.698286675925 -0.000000005606 -889.698286676208 -0.000000000283 -889.698286676271 -0.000000000063 -889.698286676243 0.000000000028 -889.698286676 20 8.857350545686e+02 -4.686641926481e+03 1.607211908480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388101. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 5.30D+02 1.12D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 3.23D+02 3.43D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 1.39D+00 1.53D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 1.09D-03 2.50D-03. 74 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 2.60D-07 3.70D-05. 14 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 2.77D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 3.12D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.763 -8.521 155.658 5.023 12.555 112.057 393.669 -33.627 371.317 14.794 54.721 230.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1920.100S 2017-05-17T18:12:22.000+02:00 -18.81780 -18.80951 -18.79263 -18.78610 -14.14853 -14.12898 -14.12172 -10.04909 -10.03202 -10.01717 -9.98511 -9.95902 -9.93896 -9.93563 -9.93548 -9.93374 -9.93264 -9.91016 -1.08583 -1.02077 -0.99947 -0.97606 -0.97422 -0.84123 -0.79786 -0.72712 -0.71232 -0.70731 -0.70416 -0.65695 -0.62881 -0.60156 -0.57481 -0.54241 -0.51420 -0.51204 -0.48371 -0.46838 -0.45362 -0.45074 -0.43787 -0.42854 -0.42080 -0.41571 -0.41248 -0.40409 -0.39959 -0.39584 -0.39401 -0.38218 -0.37283 -0.36686 -0.36128 -0.35329 -0.34584 -0.33496 -0.33013 -0.30587 -0.28652 -0.27265 -0.25608 -0.24833 -0.23507 -0.22496 -0.21452 -0.15164 -0.13011 -0.09701 -0.06544 -0.05802 -0.02289 0.02608 0.06499 0.06618 0.07485 0.08937 0.09459 0.09678 0.10788 0.11347 0.11785 0.12039 0.12815 0.13429 0.14072 0.14623 0.15343 0.15945 0.16922 0.17938 0.18516 0.19091 0.20127 0.21513 0.22086 0.22860 0.23603 0.24593 0.25454 0.25555 0.26493 0.26695 0.27123 0.29683 0.30524 0.31074 0.31813 0.32269 0.33742 0.34028 0.34916 0.35372 0.36414 0.37002 0.38039 0.38443 0.39726 0.40033 0.41045 0.41605 0.42989 0.43415 0.44673 0.44906 0.45973 0.46515 0.48207 0.48872 0.50083 0.52368 0.52569 0.55057 0.56433 0.57091 0.58882 0.59243 0.60330 0.60667 0.61817 0.62728 0.65289 0.66217 0.67749 0.68383 0.70874 0.73129 0.74356 0.77034 0.77161 0.79119 0.82154 0.84319 0.86858 0.87485 0.88444 0.90605 0.91579 0.92005 0.92573 0.94347 0.97307 0.97663 0.99972 1.01649 1.03524 1.04929 1.07198 1.08612 1.11029 1.11478 1.12459 1.13499 1.17114 1.20203 1.22889 1.25311 1.30044 1.30633 1.46005 1.48947 1.57750 1.61854 1.64756 1.72214 22.25434 22.34020 22.48682 22.50587 22.51304 22.51545 22.53201 22.60416 22.60832 22.64884 22.74243 31.27454 31.38106 31.48672 41.44095 41.49128 41.49914 41.53130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.203011 -0.141509 -0.158225 -0.225943 -0.166691 -0.098276 0.072704 0.465856 -0.341745 -0.360064 0.124896 -0.210041 -0.201981 -0.604727 -0.240425 0.018854 0.178250 -0.755983 0.273887 0.257234 0.237400 0.236520 0.250910 0.268279 0.290600 0.238712 0.262662 0.275692 0.256166 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 O O O O N N N C C C C C C C C C C C -0.203011 -0.141509 -0.158225 -0.225943 -0.166691 -0.098276 0.072704 0.465856 -0.067858 -0.102830 0.124896 0.027359 0.034540 0.205061 -0.001713 0.018854 0.178250 0.038537 0.00000 2.61056197e+00 3.61440909e-01 1.80045951e-01 2.18762981e+02 -8.52139695e+00 1.55657598e+02 5.02254316e+00 1.25554153e+01 1.12056950e+02 -5.1286 0.0004 0.0005 0.0007 0.0988 5.7975 30.4464 38.2550 43.8478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4222 38.2385 43.8378 54.1253 58.7216 87.2733 99.6473 109.1783 118.1311 141.1827 187.1755 202.3989 248.1399 266.2668 283.8294 298.1868 327.7569 339.4963 374.5103 398.8489 403.8851 417.4657 467.7683 499.6645 533.7742 594.9659 611.7710 615.2792 669.3755 691.2673 718.6539 747.1248 764.5604 786.2165 816.3724 839.7899 919.2960 965.1283 968.5090 975.0987 987.3725 997.8262 1008.4398 1028.1622 1030.9972 1091.6046 1102.3785 1155.3537 1176.8084 1186.4835 1190.1882 1206.1821 1266.6298 1290.3124 1325.8965 1368.1299 1374.1041 1387.4288 1406.0627 1443.5069 1445.5597 1449.0084 1450.4646 1475.8155 1478.7805 1565.6486 1591.9617 1597.4443 1606.2842 1636.8325 2984.8661 2999.7216 3069.6762 3102.6327 3123.4206 3127.3996 3137.9851 3147.8592 3160.1218 3172.4417 3190.0270 7.7079 4.6319 6.2018 5.4884 5.3617 5.3792 1.1057 5.1469 3.4713 1.2789 3.1016 8.3144 5.0167 6.4832 4.1501 8.4565 10.9394 5.9415 6.7566 4.8217 3.0290 4.8061 4.2176 6.4281 4.6879 7.2528 6.0624 4.8878 5.3591 2.1845 6.1958 3.0757 2.3658 4.6518 4.7851 1.2582 1.4062 2.3461 4.0867 1.4018 5.8103 1.3536 3.2169 2.1676 2.4244 1.5636 1.3532 3.5149 1.0555 2.4398 1.2234 2.8573 6.2349 6.4381 1.3941 5.5404 1.2296 9.7408 1.3065 1.0744 2.1391 1.0724 1.0862 1.0732 2.1246 10.7107 12.3286 6.7738 6.1742 9.3801 1.0369 1.0314 1.0961 1.1023 1.1015 1.1003 1.0855 1.0893 1.0941 1.0993 1.0969 0.0042 0.0040 0.0070 0.0095 0.0109 0.0241 0.0065 0.0361 0.0285 0.0150 0.0640 0.2007 0.1820 0.2708 0.1970 0.4430 0.6924 0.4035 0.5583 0.4519 0.2911 0.4935 0.5437 0.9456 0.7869 1.5127 1.3368 1.0902 1.4148 0.6150 1.8853 1.0115 0.8148 1.6942 1.8790 0.5228 0.7002 1.2876 2.2586 0.7853 3.3374 0.7941 1.9275 1.3501 1.5183 1.0977 0.9689 2.7644 0.8612 2.0237 1.0211 2.4492 5.8936 6.3154 1.4440 6.1101 1.3679 11.0475 1.5218 1.3190 2.6336 1.3266 1.3464 1.3772 2.7374 15.4688 18.4089 10.1843 9.3859 14.8070 5.4432 5.4681 6.0853 6.2518 6.3315 6.3407 6.2978 6.3598 6.4373 6.5186 6.5764 0.9981 0.4403 0.3427 4.2491 5.8390 1.5532 0.4957 0.9877 4.1837 0.7968 8.1248 2.5597 5.7335 4.9215 4.8707 5.7396 2.1509 3.6543 2.0916 4.1339 1.6075 4.0702 16.0688 14.3098 4.8149 36.4781 0.2343 6.7953 4.4105 31.4625 14.1534 41.8920 48.9313 23.6070 60.9775 1.1254 3.0411 30.7067 36.8584 0.8480 4.5136 1.2553 100.5263 5.3396 38.7129 4.5308 3.3751 12.1959 0.2391 39.8045 0.3714 13.0621 50.8608 81.4428 1.7631 153.6840 68.4252 0.2561 48.2833 45.1119 13.7949 31.4002 16.8378 26.7019 37.6795 257.6872 98.0586 21.0151 15.5396 59.5018 0.3715 7.5462 2.0235 6.4736 0.9986 11.1752 0.4226 7.2477 17.2201 17.9190 1.5802 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.07 -0.17 -0.01 -0.14 -0.11 -0.11 0.44 0.21 -0.06 -0.08 -0.01 0.00 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