Gaussian 09 GINC-KIMIK2072 CBGUSER 000285084 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 193.05296099999993 0 1 AuxInfo=1/0/N:11,12,13,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(11,12)/CRV:9.1,13.4/rA:31P4OOOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s7;s2;s3;s9;s10;s4;s7;s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3696.inp" -scrdir="/scratch/" chk=000285084.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285084 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 31 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 4 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 5 6 9 10 8 13 7 16 8 14 15 17 18 11 19 20 12 21 22 23 24 25 26 27 28 29 30 31 1.6449 1.6608 1.4755 1.7407 1.447 1.4507 1.4507 1.4374 1.4914 1.0401 1.5354 1.1176 1.1187 1.1038 1.1031 1.5186 1.1061 1.1113 1.517 1.1096 1.1065 1.096 1.0984 1.0999 1.0953 1.1048 1.0979 1.0939 1.0973 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 8 1 1 7 6 6 6 8 8 14 4 4 4 7 7 17 2 2 2 11 11 19 3 3 3 12 12 21 9 9 9 23 23 24 10 10 10 26 26 27 4 4 4 29 29 30 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 5 6 5 6 6 9 10 13 7 16 16 8 14 15 14 15 15 7 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.1993 110.6209 107.1247 118.1132 98.5514 117.5876 120.1085 117.0807 113.6173 113.6138 117.0394 110.4675 108.671 110.5606 112.8882 109.4719 108.3376 106.8449 103.4127 109.6483 108.9988 112.7863 111.7947 109.9556 111.7106 110.5686 100.4733 112.8487 111.6249 108.9264 111.5681 100.9918 109.8013 111.8644 112.7053 109.2872 111.1686 111.1126 112.7743 107.622 107.4327 106.4538 111.3781 112.4214 111.4847 107.1423 107.8052 106.3177 110.6985 102.6485 110.7166 110.5833 111.2294 110.6662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 6 2 5 6 2 2 3 3 5 5 1 1 1 1 1 1 13 13 13 8 8 8 1 1 1 16 16 16 6 6 6 14 14 14 15 15 15 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 3 3 3 6 6 6 6 6 6 9 9 9 10 10 10 8 8 8 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 10 10 10 7 16 7 16 7 16 11 19 20 12 21 22 7 17 18 29 30 31 8 14 15 8 14 15 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 68.1633 -164.58 -35.2563 78.0327 -44.3401 -172.0228 -135.1927 94.1452 118.0721 -12.59 -9.9678 -140.6299 -75.166 51.4047 166.3451 72.8801 -168.1264 -52.814 -177.9877 -57.4628 62.9481 -61.7501 -179.7824 62.0809 161.2106 41.0419 -78.5818 -64.9411 174.8901 55.2664 89.0197 -29.3469 -153.8641 -150.1383 91.4951 -33.0222 -33.9711 -152.3377 83.1451 -171.3198 -51.4835 67.9492 63.3616 -176.8021 -57.3694 -59.7082 60.1281 179.5609 169.4819 -70.258 49.0195 57.1772 177.4373 -63.2852 -66.4443 53.8158 173.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34256 LenC2= 6420 LenP2D= 20413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.65D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00443 0.00522 0.00537 0.00624 0.00872 0.01019 0.01077 0.01103 0.01199 0.02311 0.02805 0.04468 0.04920 0.05209 0.05463 0.05619 0.05650 0.05679 0.05725 0.05749 0.05790 0.05812 0.05944 0.09102 0.09448 0.09982 0.10508 0.11099 0.11676 0.11751 0.11769 0.12144 0.13209 0.13578 0.13693 0.13898 0.14040 0.15761 0.15993 0.16001 0.16001 0.16018 0.16034 0.16060 0.16134 0.16188 0.18863 0.20227 0.21462 0.22122 0.22144 0.22696 0.23164 0.23823 0.25076 0.25618 0.29527 0.29859 0.30604 0.30847 0.31757 0.31909 0.32521 0.32660 0.32980 0.33067 0.33188 0.33271 0.33367 0.33729 0.33842 0.33890 0.33940 0.33998 0.34155 0.34220 0.34374 0.34481 0.37144 0.38210 0.38779 0.39745 0.40889 0.41729 0.42739 0.61849 RFO step: Lambda=-1.72154816D-07. 1 2 3 0.00137427 0.00000134 0.00000000 0.00000084 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.30643 3.29034 3.00128 3.23979 2.80873 2.82057 2.77658 2.76084 2.78547 1.93474 2.88929 2.08686 2.09464 2.10147 2.10178 2.89771 2.09495 2.08536 2.89527 2.08464 2.09310 2.09128 2.08630 2.08609 2.09133 2.08501 2.08545 2.09860 2.08096 2.09967 1.81182 1.89750 1.91013 2.09002 1.69803 2.03602 2.10780 2.06896 1.96760 2.13927 2.07055 2.00830 1.90999 1.91126 1.94025 1.92127 1.90508 1.87580 1.85385 1.92181 1.92672 1.93068 1.92461 1.90591 1.95956 1.90617 1.80355 1.94275 1.94418 1.90209 1.94941 1.80279 1.90588 1.95044 1.94777 1.90162 1.91763 1.93041 1.93887 1.88734 1.89339 1.89499 1.91595 1.93565 1.93016 1.89666 1.89137 1.89309 1.94385 1.85668 1.94639 1.90802 1.89828 1.90995 1.29267 -2.74740 -0.50541 1.10805 -1.01091 3.06541 -1.88666 1.65359 2.52067 -0.22227 0.27609 -2.46685 -1.51733 0.64627 2.66891 1.35972 -2.82468 -0.80308 -3.10898 -1.01794 1.08778 -1.07050 3.13509 1.05376 2.62621 0.51878 -1.55132 -0.90100 -3.00843 1.20465 1.02574 -1.05950 3.11355 3.12708 1.04184 -1.06830 -1.10118 3.09676 0.98662 -3.06075 -0.97843 1.12724 1.07934 -3.12152 -1.01585 -1.04748 1.03484 3.14051 3.08077 -1.10629 0.99469 1.07086 -3.11621 -1.01522 -1.06338 1.03274 3.13372 -0.00010 0.00004 0.00016 0.00005 0.00006 -0.00003 -0.00003 -0.00003 0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00006 0.00003 -0.00004 0.00000 0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00008 0.00011 0.00043 0.00017 -0.00004 -0.00010 -0.00004 -0.00004 0.00002 0.00000 -0.00009 0.00005 0.00001 -0.00004 0.00004 0.00004 -0.00003 0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00011 -0.00002 -0.00011 -0.00001 -0.00016 0.00017 -0.00026 -0.00003 0.00001 -0.00011 -0.00053 0.00033 0.00010 -0.00019 0.00005 0.00014 -0.00008 -0.00002 -0.00008 0.00010 -0.00009 0.00002 0.00003 0.00002 -0.00002 0.00009 0.00000 -0.00004 -0.00005 0.00002 0.00004 -0.00007 0.00005 0.00003 -0.00006 0.00001 -0.00007 0.00003 -0.00001 -0.00002 0.00002 0.00006 0.00003 -0.00005 -0.00004 0.00006 -0.00002 0.00002 -0.00001 -0.00005 -0.00002 0.00004 0.00001 0.00003 0.00001 0.00006 0.00018 -0.00008 -0.00014 -0.00023 0.00001 0.00084 -0.00001 0.00082 0.00003 0.00085 -0.00020 -0.00019 -0.00013 -0.00041 -0.00040 -0.00040 0.00025 0.00027 0.00031 0.00012 0.00011 0.00011 -0.00054 -0.00066 -0.00054 -0.00151 -0.00163 -0.00151 -0.00019 -0.00027 -0.00033 -0.00028 -0.00036 -0.00042 -0.00026 -0.00034 -0.00040 0.00006 0.00000 0.00009 -0.00002 -0.00008 0.00001 0.00001 -0.00005 0.00004 -0.00010 -0.00003 -0.00006 -0.00005 0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00022 0.00002 0.00002 0.00018 0.00014 -0.00006 -0.00007 -0.00005 0.00007 0.00002 0.00015 -0.00002 -0.00001 -0.00003 0.00000 -0.00012 -0.00001 -0.00001 -0.00007 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00003 0.00002 -0.00004 0.00003 -0.00004 0.00000 -0.00011 -0.00009 0.00020 0.00001 -0.00009 0.00011 -0.00023 -0.00016 -0.00001 0.00025 0.00015 -0.00003 -0.00010 -0.00019 -0.00009 -0.00001 -0.00005 0.00004 -0.00001 0.00004 -0.00001 -0.00018 -0.00003 -0.00005 0.00012 0.00004 0.00009 0.00014 0.00008 0.00003 -0.00018 0.00000 -0.00007 0.00010 0.00005 -0.00004 0.00003 -0.00009 -0.00005 -0.00004 0.00010 0.00012 -0.00011 0.00003 -0.00012 0.00005 -0.00003 0.00001 -0.00005 0.00003 -0.00002 -0.00004 -0.00018 0.00004 0.00035 0.00046 0.00034 0.00102 0.00220 0.00102 0.00220 0.00111 0.00229 -0.00047 -0.00047 -0.00040 -0.00016 -0.00026 -0.00029 0.00018 0.00014 0.00012 0.00026 0.00031 0.00034 0.00146 0.00133 0.00137 0.00028 0.00015 0.00020 0.00006 0.00013 0.00012 0.00034 0.00041 0.00041 0.00006 0.00013 0.00012 -0.00018 -0.00005 -0.00010 -0.00010 0.00003 -0.00002 -0.00033 -0.00020 -0.00025 0.00036 0.00026 0.00026 0.00029 0.00019 0.00019 0.00050 0.00041 0.00041 -0.00014 0.00012 0.00045 0.00036 0.00010 -0.00016 -0.00011 -0.00009 0.00008 0.00001 0.00006 0.00003 0.00000 -0.00007 0.00004 -0.00008 -0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00000 -0.00006 0.00014 -0.00006 -0.00011 -0.00012 -0.00025 0.00037 -0.00026 -0.00012 0.00012 -0.00034 -0.00069 0.00031 0.00035 -0.00004 0.00001 0.00005 -0.00026 -0.00011 -0.00010 0.00005 -0.00005 0.00001 0.00007 0.00001 -0.00020 0.00006 -0.00005 0.00008 -0.00001 0.00011 0.00018 0.00000 0.00008 -0.00015 -0.00005 -0.00005 0.00002 0.00007 -0.00005 0.00001 -0.00007 0.00001 -0.00001 0.00005 0.00009 -0.00004 0.00001 -0.00009 0.00004 -0.00008 -0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00013 0.00022 0.00027 0.00032 0.00011 0.00103 0.00304 0.00101 0.00302 0.00114 0.00315 -0.00067 -0.00066 -0.00053 -0.00057 -0.00066 -0.00068 0.00043 0.00041 0.00042 0.00038 0.00042 0.00046 0.00092 0.00067 0.00083 -0.00123 -0.00148 -0.00132 -0.00013 -0.00014 -0.00021 0.00007 0.00006 -0.00001 -0.00020 -0.00021 -0.00028 -0.00012 -0.00005 -0.00002 -0.00012 -0.00004 -0.00001 -0.00032 -0.00024 -0.00021 0.00026 0.00023 0.00020 0.00024 0.00021 0.00018 0.00046 0.00042 0.00039 3.30629 3.29046 3.00173 3.24014 2.80883 2.82041 2.77647 2.76075 2.78555 1.93475 2.88935 2.08689 2.09464 2.10141 2.10182 2.89762 2.09491 2.08538 2.89526 2.08467 2.09311 2.09126 2.08629 2.08607 2.09128 2.08503 2.08546 2.09856 2.08096 2.09962 1.81196 1.89744 1.91002 2.08989 1.69778 2.03639 2.10755 2.06885 1.96772 2.13894 2.06986 2.00861 1.91034 1.91122 1.94026 1.92131 1.90481 1.87569 1.85375 1.92186 1.92667 1.93069 1.92468 1.90592 1.95937 1.90623 1.80350 1.94283 1.94418 1.90221 1.94959 1.80280 1.90596 1.95029 1.94772 1.90157 1.91765 1.93049 1.93883 1.88735 1.89332 1.89500 1.91594 1.93570 1.93025 1.89662 1.89139 1.89300 1.94390 1.85660 1.94638 1.90801 1.89832 1.90996 1.29264 -2.74753 -0.50519 1.10832 -1.01059 3.06552 -1.88562 1.65663 2.52168 -0.21925 0.27723 -2.46370 -1.51800 0.64560 2.66838 1.35915 -2.82534 -0.80376 -3.10855 -1.01753 1.08820 -1.07012 3.13551 1.05421 2.62713 0.51945 -1.55049 -0.90223 -3.00991 1.20333 1.02561 -1.05964 3.11334 3.12715 1.04189 -1.06831 -1.10138 3.09655 0.98635 -3.06088 -0.97848 1.12722 1.07922 -3.12157 -1.01586 -1.04780 1.03460 3.14030 3.08104 -1.10606 0.99489 1.07110 -3.11600 -1.01505 -1.06293 1.03316 3.13411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000023 0.006443 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.415616e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 4 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 5 6 9 10 8 13 7 16 8 14 15 17 18 11 19 20 12 21 22 23 24 25 26 27 28 29 30 31 1.7497 1.7412 1.5882 1.7144 1.4863 1.4926 1.4693 1.461 1.474 1.0238 1.5289 1.1043 1.1084 1.1121 1.1122 1.5334 1.1086 1.1035 1.5321 1.1031 1.1076 1.1067 1.104 1.1039 1.1067 1.1033 1.1036 1.1105 1.1012 1.1111 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 8 1 1 7 6 6 6 8 8 14 4 4 4 7 7 17 2 2 2 11 11 19 3 3 3 12 12 21 9 9 9 23 23 24 10 10 10 26 26 27 4 4 4 29 29 30 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 5 6 5 6 6 9 10 13 7 16 16 8 14 15 14 15 15 7 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.8097 108.7185 109.4424 119.7491 97.2899 116.6551 120.7683 118.5427 112.7349 122.5713 118.6335 115.0671 109.4342 109.5074 111.168 110.0806 109.153 107.4753 106.2175 110.1117 110.3927 110.6199 110.2719 109.2006 112.2747 109.2155 103.3359 111.3114 111.3935 108.9819 111.6931 103.2924 109.1991 111.7519 111.5991 108.9549 109.8719 110.6045 111.0892 108.1368 108.4833 108.5749 109.7758 110.9045 110.5901 108.6708 108.3677 108.4662 111.3746 106.38 111.5199 109.3217 108.7634 109.4319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 6 2 5 6 2 2 3 3 5 5 1 1 1 1 1 1 13 13 13 8 8 8 1 1 1 16 16 16 6 6 6 14 14 14 15 15 15 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 3 3 3 6 6 6 6 6 6 9 9 9 10 10 10 8 8 8 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 10 10 10 7 16 7 16 7 16 11 19 20 12 21 22 7 17 18 29 30 31 8 14 15 8 14 15 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 74.0646 -157.4147 -28.9579 63.4866 -57.9207 175.6349 -108.0974 94.7438 144.4239 -12.7349 15.819 -141.3398 -86.9365 37.0283 152.9171 77.9061 -161.8424 -46.0132 -178.1312 -58.3239 62.3251 -61.335 179.6274 60.3757 150.471 29.7238 -88.8842 -51.6233 -172.3705 69.0215 58.7706 -60.7051 178.3931 179.1685 59.6928 -61.2089 -63.0932 177.4311 56.5293 -175.3682 -56.06 64.5861 61.8417 -178.8502 -58.2041 -60.0162 59.292 179.9381 176.5154 -63.3858 56.9915 61.3558 -178.5454 -58.1681 -60.9274 59.1714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.05296099999993 AuxInfo=1/0/N:11,12,13,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(11,12)/CRV:9.1,13.4/rA:31P4OOOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s7;s2;s3;s9;s10;s4;s7;s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644869 0.000000 1.660819 2.590652 0.000000 4.709571 5.768515 5.154663 0.000000 1.475541 2.567559 2.691666 5.312430 0.000000 1.740667 2.724271 2.578369 3.072208 2.754277 0.000000 2.708109 3.918197 3.655026 2.344161 3.030879 1.491371 0.000000 4.029304 4.939921 4.917566 1.450664 4.486626 2.459193 1.535369 0.000000 2.680954 1.447040 3.199717 5.800895 3.893808 3.040863 4.425618 5.097834 0.000000 2.656446 3.263149 1.450737 6.526317 3.171316 3.961317 4.918842 6.280498 4.036839 0.000000 3.319422 2.454770 3.024786 6.309763 4.662502 3.721985 5.210560 5.921563 1.518613 3.655760 0.000000 3.254387 4.226643 2.454367 6.841287 3.114701 4.567228 5.121753 6.602992 5.263173 1.516990 5.105790 0.000000 6.031976 6.929779 6.462935 1.437388 6.687483 4.327120 3.684225 2.416868 6.762997 7.862346 7.254548 8.247864 0.000000 2.789890 3.903683 4.070055 3.273825 2.609677 2.155010 1.117639 2.179565 4.660435 5.159071 5.649897 5.195619 4.512662 0.000000 3.136749 4.599481 3.697686 2.361973 3.300617 2.184856 1.118737 2.165581 5.191940 4.851372 5.759225 4.820626 3.776061 1.795924 0.000000 2.399545 3.289087 2.576743 2.839598 3.582364 1.040099 2.095426 2.714981 3.274069 4.025931 3.571160 4.768275 4.009456 3.021174 2.472305 0.000000 4.153919 4.708624 5.098661 2.097510 4.820127 2.545641 2.210970 1.103778 4.603544 6.503996 5.501082 7.042179 2.662924 2.766951 3.071802 2.757506 0.000000 4.787075 5.701580 5.815140 2.088818 4.965594 3.392869 2.198146 1.103102 5.972768 7.112946 6.913578 7.280065 2.695204 2.391718 2.681958 3.779329 1.807279 0.000000 2.887642 2.107625 3.570520 4.987884 4.134975 2.583915 3.885876 4.275380 1.106115 4.680651 2.198676 5.818058 5.827918 4.231385 4.754002 2.765624 3.645703 5.160370 0.000000 3.516047 1.978275 4.170354 6.708449 4.500487 3.993054 5.273592 5.875445 1.111311 4.811757 2.187485 6.008969 7.604181 5.351275 6.119559 4.327441 5.285002 6.658270 1.804416 0.000000 3.517671 4.030594 1.987366 6.872971 4.217656 4.543719 5.571156 6.826724 4.500337 1.109573 3.748299 2.187716 8.138134 5.975282 5.424659 4.360774 7.023381 7.734346 5.123814 5.313025 0.000000 2.841579 2.891829 2.101584 7.188575 3.299640 4.361076 5.427032 6.769085 3.703583 1.106530 3.382709 2.195795 8.504139 5.532779 5.545830 4.556110 6.864075 7.583038 4.548394 4.265783 1.807385 0.000000 4.333769 3.401395 4.035439 6.767315 5.703146 4.475212 5.952562 6.450627 2.170134 4.674254 1.096002 6.150691 7.542721 6.459576 6.545848 4.199751 5.891428 7.459714 2.577451 2.539174 4.623302 4.401556 0.000000 3.628155 2.672429 3.162714 7.193837 4.788642 4.441671 5.896183 6.777480 2.171248 3.332534 1.098395 4.804492 8.222140 6.228081 6.369296 4.381225 6.438187 7.738924 3.109315 2.542208 3.388496 2.809524 1.771040 0.000000 3.106942 2.821498 2.400381 5.698320 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169 170 171 172 173 174 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74219 1.22740 0.95274 1.02801 1.02988 0.14333 1.83089 1.83171 1.83262 0.16496 0.16475 0.16501 0.58514 0.58562 0.58748 0.30736 0.21091 0.17276 1.13229 0.85946 0.92844 0.94172 1.26798 0.99532 1.19925 0.49174 0.23031 0.43837 1.13231 0.85944 0.92904 0.94139 1.01384 1.30679 1.13417 0.26211 0.51647 0.43570 1.13236 0.85942 0.94424 0.89355 1.08308 1.28841 1.05697 0.30018 0.46108 0.25820 1.13251 0.85917 0.95335 1.00462 1.18015 1.13962 1.08687 0.46739 0.42410 0.37442 1.15932 0.83106 0.81351 0.85751 0.97151 1.11101 0.98029 0.29386 0.42776 0.27352 1.17433 0.81425 0.73212 0.63615 0.82598 0.85281 0.94443 0.04521 0.10466 0.21647 1.17443 0.81415 0.75048 0.59833 0.91366 0.92538 0.74873 0.10124 0.18674 0.05021 1.17440 0.81421 0.74908 0.59099 0.94136 0.78919 0.85963 0.13895 0.10653 0.10230 1.17441 0.81422 0.74999 0.58638 0.68101 0.93327 0.97233 0.05216 0.09282 0.18560 1.17420 0.81439 0.72799 0.66927 0.90900 0.93600 0.88934 0.18240 0.21549 0.14809 1.17419 0.81437 0.72613 0.68039 0.92861 0.86672 0.94080 0.20850 0.11633 0.22848 1.17433 0.81434 0.75271 0.64448 0.76763 0.95976 0.92661 0.08066 0.19333 0.18496 0.50518 0.24967 0.50524 0.25325 0.48189 0.17948 0.51459 0.27493 0.51837 0.28426 0.51192 0.26198 0.51228 0.26541 0.51395 0.26941 0.51464 0.26816 0.51133 0.27206 0.51116 0.26419 0.50909 0.24182 0.51157 0.27559 0.50401 0.21755 0.51013 0.26232 0.51896 0.27585 0.51576 0.25088 0.51936 0.27768 -1.8111 1.7523 -3.2265 4.0940 -69.6157 -84.1934 -95.4450 0.1719 -4.2333 -1.9488 13.4690 -1.1087 -12.3603 0.1719 -4.2333 -1.9488 -57.0322 -24.4110 -14.5036 -3.7338 -24.2565 -14.4323 -28.9524 -13.8869 -1.4275 2.1753 -2761.9134 -1131.1112 -618.6924 -201.5661 -159.9232 -218.7113 -2.0369 -220.2493 10.9658 -725.7495 -601.7103 -306.3891 -1.9875 -82.1233 -65.3376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.05296099999993 AuxInfo=1/0/N:11,12,13,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(11,12)/CRV:9.1,13.4/rA:31P4OOOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s7;s2;s3;s9;s10;s4;s7;s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749686 0.000000 1.741172 2.747267 0.000000 4.505406 5.348616 5.002179 0.000000 1.588207 2.714292 2.880698 5.427081 0.000000 1.714422 2.828003 2.593932 2.791544 2.811529 0.000000 2.798719 3.884426 3.932245 2.398194 3.245963 1.474006 0.000000 4.029187 4.749626 5.018694 1.469302 4.696626 2.451545 1.528945 0.000000 2.816255 1.486316 3.444366 5.114013 4.069367 3.181550 4.271219 4.682638 0.000000 2.782627 3.296283 1.492583 6.490929 3.494772 4.024507 5.326434 6.471119 4.107818 0.000000 3.580906 2.507637 3.441077 5.770304 4.981983 3.996796 5.310065 5.688894 1.533401 3.801877 0.000000 3.436689 4.266432 2.503146 7.276428 3.479178 4.774828 5.834129 7.169752 5.359049 1.532113 5.263755 0.000000 5.830703 6.445993 6.276670 1.460974 6.817600 4.135482 3.739184 2.439772 5.944798 7.742916 6.515989 8.633556 0.000000 2.864978 3.742523 4.343546 3.371609 2.886224 2.116443 1.104318 2.171777 4.320836 5.590021 5.567003 5.983353 4.587064 0.000000 3.304862 4.691230 4.188178 2.655833 3.486806 2.140396 1.108435 2.162951 5.218377 5.555510 6.135731 5.838153 4.032813 1.784183 0.000000 2.381114 3.397758 2.578396 2.437368 3.650517 1.023818 2.121240 2.667977 3.455168 4.060633 3.924259 4.949501 3.711030 3.006627 2.563028 0.000000 4.129500 4.422067 5.214434 2.125835 4.928248 2.722614 2.184466 1.112052 4.104728 6.602564 5.193822 7.455598 2.695711 2.521564 3.094326 2.986053 0.000000 4.905313 5.666653 5.986981 2.129493 5.314433 3.420936 2.180154 1.112216 5.676076 7.427664 6.760495 8.001246 2.731510 2.526241 2.483758 3.703224 1.813070 0.000000 2.895717 2.126674 3.638367 4.116673 4.219228 2.624165 3.564029 3.715218 1.108602 4.628178 2.194527 5.848894 4.868201 3.751808 4.567132 2.822101 3.079069 4.722980 0.000000 3.638129 2.045375 4.449729 5.866197 4.638828 4.063582 4.950723 5.263253 1.103527 4.966255 2.191708 6.143807 6.587146 4.808047 5.964039 4.446717 4.528072 6.160987 1.800728 0.000000 3.641399 4.076285 2.049847 6.784433 4.528026 4.601309 5.971765 6.981326 4.588560 1.103143 3.930907 2.194763 7.941720 6.381974 6.170955 4.399055 7.115069 7.983009 5.067182 5.494659 0.000000 2.905331 2.806283 2.131188 6.912402 3.600200 4.331291 5.645327 6.740750 3.616015 1.107623 3.300669 2.196262 8.113742 5.760641 6.049124 4.495647 6.702061 7.713425 4.362064 4.307567 1.799315 0.000000 4.551043 3.456014 4.421981 6.012202 5.985125 4.687561 5.911180 6.026556 2.174778 4.834785 1.106657 6.325614 6.524217 6.218721 6.788371 4.501952 5.406913 7.085248 2.546156 2.532967 4.831966 4.361257 0.000000 3.984090 2.747592 3.740310 6.783639 5.197698 4.766317 6.099168 6.632161 2.182131 3.666009 1.104020 5.067532 7.592848 6.247653 6.887285 4.785572 6.155341 7.686302 3.110233 2.538168 3.793320 2.916480 1.790027 0.000000 3.339070 2.820760 2.747576 5.353617 4.845295 3.634836 5.053999 5.495800 2.188173 3.211983 1.103910 4.724482 6.167336 5.490880 5.737062 3.346687 5.190683 6.600583 2.540047 3.110743 3.158822 3.011839 1.793852 1.792741 0.000000 4.419210 4.992385 3.454605 8.341748 4.408056 5.826239 6.917046 8.242465 6.047141 2.172436 5.795996 1.106684 9.676464 7.026715 6.941773 5.980905 8.480806 9.087850 6.661304 6.751323 2.544060 2.541400 6.834532 5.409186 5.312990 0.000000 3.133077 4.000282 2.800551 7.231796 2.715551 4.608841 5.487022 6.915139 5.295360 2.184277 5.499120 1.103340 8.636530 5.450350 5.497365 5.003030 7.199878 7.661284 5.778334 5.977600 3.110309 2.545650 6.598306 5.322359 5.116592 1.795522 0.000000 3.831538 4.973032 2.745921 7.121961 3.869232 4.873299 5.834274 7.160974 5.999908 2.180479 5.895018 1.103575 8.486628 6.113585 5.646388 4.926950 7.594225 7.944779 6.328846 6.878971 2.534734 3.110455 6.914418 5.841847 5.202527 1.792297 1.790695 0.000000 6.535751 7.209148 7.128702 2.133161 7.341684 4.833895 4.123163 2.735617 6.796071 8.614382 7.496993 9.402719 1.110530 4.848906 4.290516 4.554150 3.092059 2.556603 5.709347 7.366151 8.879986 8.995249 7.525300 8.562490 7.193616 10.472517 9.321212 9.222497 0.000000 6.316211 7.003059 6.475232 2.062636 7.394848 4.650675 4.460254 3.359843 6.460747 7.905103 6.802999 8.817459 1.101196 5.417259 4.614134 4.015295 3.682571 3.711631 5.430181 7.192995 7.959909 8.364533 6.765068 7.880213 6.318016 9.833327 8.946104 8.581022 1.804207 0.000000 5.941488 6.250364 6.459181 2.135394 7.028828 4.339864 4.100454 2.730574 5.534117 7.877601 6.106155 8.901761 1.111099 4.820318 4.642547 3.968948 2.510904 3.134550 4.434823 6.053066 8.074734 8.109796 5.965672 7.200296 5.908240 9.908548 8.903323 8.880635 1.805996 1.805902 0.000000 0.9067230 0.3577810 0.3182802 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7021 NPrTT= 34256 LenC2= 6408 LenP2D= 20257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.52D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -973.027443213568 -972.971505365487 0.055937848081 -973.310954992993 -0.339449627506 -973.396539837699 -0.085584844706 -973.496807982874 -0.100268145175 -973.500990362184 -0.004182379310 -973.501636567286 -0.000646205103 -973.501735396831 -0.000098829545 -973.501736632258 -0.000001235426 -973.501483786572 0.000252845686 -973.501484137943 -0.000000351372 -973.501484100360 0.000000037584 -973.501484270055 -0.000000169695 -973.501484281625 -0.000000011569 -973.501484282681 -0.000000001057 -973.501484282779 -0.000000000098 -973.501484282778 0.000000000001 -973.501484283 17 9.704569173309e+02 -4.376829279722e+03 1.390215905178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.12541442e-01 6.89421168e-01 -1.26940947e+00 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 15 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045705343 0.042340287 -0.075025498 0.008638339 0.021170154 0.018323329 0.001477093 -0.007504222 -0.024949664 0.010117836 -0.003729719 -0.005892878 0.014263484 -0.073886269 0.096346574 -0.002694841 -0.014302613 -0.004389852 -0.010775796 0.004772272 0.013828443 0.007023466 -0.010666756 -0.001264128 0.000468020 0.025380398 0.006568877 0.017538686 0.000507714 -0.017026504 0.003063377 0.000960556 -0.010032884 0.001162909 -0.009044621 0.010639565 0.007290933 -0.007210733 -0.009396994 0.003503210 0.004480327 -0.008510346 -0.002397891 0.006052234 0.001897676 0.003914222 0.001916890 0.009888828 0.002284041 0.004409618 0.005083781 -0.003136705 -0.001219714 0.005860664 -0.000145200 -0.001374567 -0.000592552 -0.003378851 0.001125853 -0.007966812 0.005918731 -0.000772716 0.005546487 0.002005058 -0.000113249 0.000981801 -0.002534776 0.006556675 -0.001658866 0.003538610 0.001318491 0.002892041 -0.002211578 -0.001968531 -0.000279292 0.007476871 0.000166085 -0.002109735 -0.000381895 0.003131183 -0.000995195 -0.001690900 -0.001219835 -0.005173265 -0.010470080 -0.001995434 0.003937707 -0.007958834 0.000970508 -0.004529216 -0.006202195 0.009749734 -0.002002093 0.096346574 0.017873316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.537522409724 -973.537565898893 -0.000043489169 -973.537563113625 0.000002785269 -973.537566444677 -0.000003331052 -973.537566518991 -0.000000074314 -973.537566542318 -0.000000023327 -973.537566543390 -0.000000001072 -973.537566543447 -0.000000000057 -973.537566543440 0.000000000007 -973.537566543 9 9.694126484839e+02 -4.331203519107e+03 1.368180354501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.495752 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74224 1.22734 0.95377 1.02753 1.03695 0.21894 1.82950 1.82906 1.83049 0.16577 0.16551 0.16491 0.55463 0.54996 0.57047 0.29811 0.28035 0.14855 1.13247 0.85934 0.94123 0.94779 1.23783 0.96367 1.18801 0.48838 0.28185 0.44522 1.13245 0.85936 0.93922 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0.000009739 -0.000010928 -0.000006732 0.000011781 0.000002075 -0.000009827 0.000004172 -0.000016098 -0.000017705 0.000002352 -0.000004286 -0.000014786 -0.000001243 -0.000003490 -0.000005150 -0.000010618 0.000002266 0.000013926 0.000002654 -0.000006410 0.000012448 0.000001649 -0.000009673 0.000015964 0.000012616 0.000000923 -0.000004313 0.000002602 -0.000013830 0.000003872 0.000005610 -0.000021451 -0.000005337 193.05296099999993 AuxInfo=1/0/N:11,12,13,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(11,12)/CRV:9.1,13.4/rA:31P4OOOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s7;s2;s3;s9;s10;s4;s7;s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000285084 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C7H18NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.05296099999993 0 1 AuxInfo=1/0/N:11,12,13,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(11,12)/CRV:9.1,13.4/rA:31P4OOOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s7;s2;s3;s9;s10;s4;s7;s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4320.inp" -scrdir="/scratch/" chk=000285084-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 000285084 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 31 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000372 0.000074 0.093699 0.029327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.266440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1020.0729571869 174 396 174 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.05296099999993 AuxInfo=1/0/N:11,12,13,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(11,12)/CRV:9.1,13.4/rA:31P4OOOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s7;s2;s3;s9;s10;s4;s7;s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749686 0.000000 1.741172 2.747267 0.000000 4.505406 5.348616 5.002179 0.000000 1.588206 2.714291 2.880697 5.427081 0.000000 1.714423 2.828003 2.593932 2.791544 2.811529 0.000000 2.798720 3.884426 3.932244 2.398194 3.245964 1.474007 0.000000 4.029187 4.749626 5.018694 1.469302 4.696626 2.451545 1.528944 0.000000 2.816255 1.486317 3.444367 5.114013 4.069367 3.181550 4.271219 4.682637 0.000000 2.782627 3.296283 1.492583 6.490929 3.494771 4.024507 5.326434 6.471119 4.107819 0.000000 3.580906 2.507637 3.441078 5.770304 4.981982 3.996796 5.310065 5.688894 1.533401 3.801877 0.000000 3.436689 4.266432 2.503146 7.276428 3.479177 4.774829 5.834129 7.169752 5.359049 1.532113 5.263755 0.000000 5.830703 6.445992 6.276669 1.460973 6.817600 4.135481 3.739183 2.439772 5.944797 7.742916 6.515989 8.633555 0.000000 2.864977 3.742523 4.343546 3.371609 2.886224 2.116443 1.104319 2.171777 4.320836 5.590021 5.567002 5.983353 4.587064 0.000000 3.304862 4.691230 4.188177 2.655833 3.486805 2.140396 1.108435 2.162951 5.218377 5.555509 6.135731 5.838153 4.032812 1.784183 0.000000 2.381114 3.397758 2.578395 2.437369 3.650516 1.023818 2.121241 2.667978 3.455169 4.060632 3.924259 4.949500 3.711030 3.006628 2.563029 0.000000 4.129500 4.422068 5.214434 2.125835 4.928248 2.722614 2.184466 1.112052 4.104728 6.602565 5.193822 7.455598 2.695711 2.521564 3.094326 2.986054 0.000000 4.905313 5.666653 5.986981 2.129492 5.314434 3.420936 2.180153 1.112216 5.676076 7.427665 6.760495 8.001246 2.731510 2.526242 2.483758 3.703225 1.813070 0.000000 2.895718 2.126674 3.638368 4.116673 4.219228 2.624165 3.564029 3.715217 1.108602 4.628178 2.194527 5.848894 4.868201 3.751808 4.567132 2.822102 3.079069 4.722980 0.000000 3.638130 2.045376 4.449729 5.866197 4.638828 4.063582 4.950723 5.263253 1.103527 4.966256 2.191708 6.143807 6.587146 4.808047 5.964039 4.446717 4.528072 6.160987 1.800728 0.000000 3.641399 4.076285 2.049848 6.784433 4.528026 4.601309 5.971766 6.981326 4.588560 1.103143 3.930907 2.194764 7.941720 6.381975 6.170956 4.399055 7.115070 7.983009 5.067182 5.494659 0.000000 2.905331 2.806283 2.131189 6.912402 3.600199 4.331292 5.645327 6.740750 3.616016 1.107624 3.300668 2.196262 8.113742 5.760641 6.049124 4.495647 6.702061 7.713425 4.362064 4.307568 1.799316 0.000000 4.551043 3.456014 4.421981 6.012202 5.985125 4.687560 5.911180 6.026555 2.174778 4.834785 1.106658 6.325615 6.524217 6.218721 6.788371 4.501952 5.406913 7.085248 2.546157 2.532968 4.831966 4.361258 0.000000 3.984090 2.747593 3.740310 6.783639 5.197697 4.766316 6.099168 6.632160 2.182131 3.666009 1.104020 5.067532 7.592848 6.247653 6.887285 4.785572 6.155342 7.686302 3.110233 2.538169 3.793320 2.916480 1.790027 0.000000 3.339071 2.820761 2.747577 5.353617 4.845295 3.634836 5.053999 5.495800 2.188173 3.211984 1.103910 4.724483 6.167335 5.490881 5.737063 3.346687 5.190684 6.600584 2.540047 3.110743 3.158823 3.011840 1.793851 1.792741 0.000000 4.419210 4.992385 3.454605 8.341749 4.408056 5.826240 6.917047 8.242466 6.047142 2.172436 5.795997 1.106685 9.676464 7.026716 6.941773 5.980904 8.480807 9.087850 6.661304 6.751324 2.544060 2.541400 6.834533 5.409186 5.312991 0.000000 3.133078 4.000282 2.800551 7.231797 2.715551 4.608842 5.487023 6.915140 5.295361 2.184277 5.499120 1.103341 8.636530 5.450351 5.497365 5.003030 7.199879 7.661285 5.778334 5.977600 3.110309 2.545651 6.598306 5.322359 5.116593 1.795522 0.000000 3.831539 4.973032 2.745921 7.121962 3.869232 4.873300 5.834275 7.160974 5.999909 2.180479 5.895019 1.103575 8.486628 6.113585 5.646389 4.926951 7.594226 7.944780 6.328847 6.878972 2.534734 3.110455 6.914418 5.841847 5.202529 1.792297 1.790695 0.000000 6.535751 7.209148 7.128703 2.133161 7.341685 4.833895 4.123163 2.735618 6.796071 8.614382 7.496994 9.402719 1.110531 4.848907 4.290517 4.554151 3.092060 2.556603 5.709348 7.366151 8.879986 8.995249 7.525301 8.562490 7.193616 10.472518 9.321213 9.222498 0.000000 6.316211 7.003059 6.475232 2.062636 7.394848 4.650674 4.460254 3.359843 6.460747 7.905102 6.802999 8.817459 1.101195 5.417259 4.614134 4.015295 3.682571 3.711631 5.430181 7.192995 7.959909 8.364533 6.765068 7.880213 6.318016 9.833327 8.946104 8.581022 1.804207 0.000000 5.941488 6.250364 6.459181 2.135394 7.028828 4.339863 4.100454 2.730574 5.534116 7.877601 6.106155 8.901760 1.111099 4.820318 4.642547 3.968948 2.510904 3.134550 4.434822 6.053066 8.074734 8.109796 5.965672 7.200296 5.908240 9.908548 8.903323 8.880635 1.805996 1.805902 0.000000 C7H18NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.05296099999993 AuxInfo=1/0/N:11,12,13,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(11,12)/CRV:9.1,13.4/rA:31P4OOOO1NCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s7;s2;s3;s9;s10;s4;s7;s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9067230 0.3577810 0.3182803 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= 7021 NPrTT= 34256 LenC2= 6408 LenP2D= 20257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.52D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -973.054947212359 -972.801834052685 0.253113159673 -973.182321343355 -0.380487290670 -972.470707858002 0.711613485353 -973.515504843247 -1.044796985245 -973.533453831025 -0.017948987777 -973.537337323889 -0.003883492865 -973.537581647881 -0.000244323992 -973.537630839732 -0.000049191851 -973.537634842852 -0.000004003120 -973.537591518282 0.000043324570 -973.537591696767 -0.000000178485 -973.537591648623 0.000000048144 -973.537591741895 -0.000000093272 -973.537591757255 -0.000000015360 -973.537591757686 -0.000000000431 -973.537591757709 -0.000000000022 -973.537591757720 -0.000000000012 -973.537591758 18 9.694124603919e+02 -4.331203208851e+03 1.368180199515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596644. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.95D-15 1.04D-09 XBig12= 1.25D+02 3.54D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.95D-15 1.04D-09 XBig12= 3.46D+01 1.37D+00. 93 vectors produced by pass 2 Test12= 6.95D-15 1.04D-09 XBig12= 7.44D-02 4.30D-02. 93 vectors produced by pass 3 Test12= 6.95D-15 1.04D-09 XBig12= 1.31D-05 3.72D-04. 45 vectors produced by pass 4 Test12= 6.95D-15 1.04D-09 XBig12= 5.52D-10 4.20D-06. 6 vectors produced by pass 5 Test12= 6.95D-15 1.04D-09 XBig12= 8.44D-14 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 423 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.189 3.201 120.056 -3.218 4.839 105.576 189.502 5.890 193.847 5.082 15.813 191.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1279.800S 2018-03-27T14:28:23.000+02:00 -76.49576 -18.78159 -18.77575 -18.77381 -18.72979 -14.00962 -9.95398 -9.95224 -9.95167 -9.94566 -9.94042 -9.89163 -9.88104 -6.46498 -4.68169 -4.68098 -4.68063 -0.95408 -0.94217 -0.91398 -0.86898 -0.82477 -0.69800 -0.68358 -0.67619 -0.62050 -0.58581 -0.56501 -0.55151 -0.52223 -0.46954 -0.45675 -0.44212 -0.44187 -0.42123 -0.41431 -0.40335 -0.39665 -0.38211 -0.37765 -0.37345 -0.35143 -0.34587 -0.33913 -0.33594 -0.33420 -0.32468 -0.31781 -0.29357 -0.28328 -0.27890 -0.24780 -0.24234 -0.23489 -0.21989 -0.21645 -0.21016 -0.03468 0.02392 0.03269 0.05904 0.06158 0.08140 0.08751 0.09028 0.09682 0.10021 0.11390 0.11825 0.12539 0.12960 0.13892 0.14866 0.15614 0.16106 0.16601 0.16939 0.17167 0.17809 0.17965 0.18179 0.18403 0.19356 0.20205 0.20447 0.20806 0.21281 0.23556 0.24090 0.24488 0.27003 0.27280 0.28636 0.29214 0.30125 0.30574 0.30882 0.31889 0.32483 0.33289 0.35247 0.35871 0.37100 0.37874 0.38759 0.42757 0.44027 0.46997 0.49999 0.51230 0.54827 0.58275 0.58874 0.63654 0.66127 0.69018 0.72572 0.75251 0.75552 0.77859 0.80098 0.80635 0.81398 0.83955 0.86231 0.87476 0.88492 0.89009 0.90913 0.92143 0.93715 0.95502 0.96194 0.97430 0.99624 1.01763 1.02388 1.04815 1.07030 1.07793 1.08522 1.10610 1.11643 1.12109 1.12467 1.12818 1.16393 1.17202 1.19726 1.24217 1.27922 1.33069 1.37018 1.54880 1.59042 1.68940 1.73645 4.64705 4.74314 4.76843 6.22949 22.46821 22.47957 22.49580 22.52359 22.60217 22.61820 22.63234 31.46082 41.45621 41.50047 41.51261 41.54741 166.58793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O N C C C C C C C H H H H H H H H H H H H H H H H H H 1.405550 -0.485679 -0.534811 -0.293060 -0.610969 -0.781860 -0.311641 -0.238534 -0.250055 -0.232885 -0.652381 -0.660771 -0.491404 0.235907 0.239004 0.372138 0.196847 0.197845 0.213633 0.226228 0.219583 0.220161 0.209766 0.224955 0.238921 0.205330 0.266273 0.226669 0.206708 0.235979 0.202550 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O N C C C C C C C 1.405550 -0.485679 -0.534811 -0.293060 -0.610969 -0.409721 0.163271 0.156159 0.189806 0.206858 0.021260 0.037502 0.153834 0.00000 1.32331589e+00 1.36155805e+00 8.44159410e-01 1.39189101e+02 3.20128847e+00 1.20055944e+02 -3.21836811e+00 4.83876857e+00 1.05576206e+02 0.0005 0.0008 0.0015 7.2388 8.1099 14.4339 17.0876 37.0437 41.0158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7664 36.9112 40.8282 47.1180 59.9923 69.8892 91.4665 103.2238 129.7690 177.4361 186.8644 198.1883 217.7351 233.4300 254.4237 265.8449 284.8338 294.6241 350.0710 381.4549 404.5818 430.2205 461.6308 505.1211 568.4541 598.5309 658.3887 769.5808 803.9597 805.6578 809.4901 862.9429 867.7269 950.6880 988.3945 1015.2034 1021.2024 1056.8672 1068.5161 1087.3331 1091.7044 1097.0288 1118.3411 1139.3660 1142.5484 1148.0202 1154.4188 1207.6694 1242.3046 1265.1584 1269.2625 1344.5895 1348.8666 1350.4841 1374.0873 1389.7040 1394.1689 1399.4147 1438.3632 1458.3001 1459.4085 1460.8202 1463.6676 1464.9121 1468.4600 1471.6299 1480.0870 1487.4844 1489.0582 2926.4102 2935.3499 2977.2122 2983.4967 2987.0305 2987.0950 2996.2835 2998.4612 3005.0564 3065.5043 3069.7232 3071.6624 3081.0204 3084.6571 3102.2744 3106.0753 3108.6697 3544.0499 3.4838 2.9994 2.9950 2.5828 3.2908 2.7553 2.6666 4.6102 2.8923 4.2694 2.4005 1.9024 1.7860 1.3506 1.4399 2.0230 2.9686 4.3819 2.6634 4.7421 4.3475 4.3080 3.8881 3.0047 1.4992 5.3159 5.1111 2.3179 1.4414 1.9930 1.1493 3.2025 3.2828 2.1811 2.7939 3.2580 3.4036 5.7708 4.7196 1.9688 2.1098 2.1388 1.4295 2.9578 1.5310 1.5281 1.4587 1.1543 1.2323 1.1261 1.1190 1.2232 1.2133 1.2299 1.2848 1.2297 1.2206 1.4042 1.1461 1.0510 1.0396 1.0423 1.0733 1.0751 1.0742 1.0729 1.0678 1.0509 1.0593 1.0419 1.0468 1.0814 1.0475 1.0376 1.0509 1.0615 1.0905 1.1030 1.1010 1.0976 1.1030 1.0976 1.0973 1.1025 1.0976 1.1029 1.0751 0.0004 0.0024 0.0029 0.0034 0.0070 0.0079 0.0131 0.0289 0.0287 0.0792 0.0494 0.0440 0.0499 0.0434 0.0549 0.0842 0.1419 0.2241 0.1923 0.4065 0.4193 0.4698 0.4882 0.4517 0.2854 1.1220 1.3053 0.8088 0.5489 0.7622 0.4437 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