Gaussian 09 GINC-KIMIK2068 CBGUSER 000265423 EM64L-G09RevD.01 5-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 273.09786099999985 0 1 AuxInfo=1/0/N:13,16,17,18,19,14,11,12,15,10,9,8,7,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,9.3,11.2,14.1,15.1,16.1,19.4/rA:33P4OOO1O1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s8;s14;s15;s15;s9s16;s9s17;s11;s11;s12;s12;s13;s13;s13;s8;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18901.inp" -scrdir="/scratch/" chk=000265423.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 000265423 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 31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 2 3 4 8 11 12 7 7 10 14 27 18 19 11 12 13 20 21 22 23 24 25 26 15 28 29 16 17 18 30 19 31 32 33 1.6562 1.6556 1.4643 1.758 1.4336 1.4338 1.2137 1.214 1.5548 1.4939 1.0386 1.3583 1.3587 1.5456 1.5458 1.53 1.1183 1.1088 1.1096 1.1172 1.1008 1.1011 1.0991 1.5125 1.1195 1.1188 1.4008 1.402 1.4044 1.0866 1.4039 1.0871 1.0968 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 2 2 2 3 3 4 1 1 5 5 6 1 1 14 18 7 7 7 11 11 12 2 2 2 10 10 20 3 3 3 10 10 22 10 10 10 24 24 25 8 8 8 15 15 28 14 14 16 15 15 18 15 15 19 9 9 16 9 9 17 1 1 1 1 1 1 2 3 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 8 4 8 8 11 12 6 10 10 14 27 27 19 11 12 13 12 13 13 10 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 15 28 29 28 29 29 16 17 17 18 30 30 19 31 31 16 32 32 17 33 33 103.5635 114.3947 102.1596 113.2607 103.3982 118.2865 117.0994 116.1753 126.1398 116.9636 116.7862 112.6892 116.3322 110.6428 117.9097 110.0025 109.7642 105.427 112.4287 109.4414 109.5374 114.5487 101.3761 109.4095 111.0547 110.7473 109.2678 113.4803 109.895 101.5872 110.8874 111.1293 109.4684 112.1509 112.063 111.6798 106.8656 106.883 106.8516 108.2375 113.5315 109.36 109.6079 110.1293 105.9517 120.7243 120.225 119.0503 118.6755 120.9408 120.3836 118.691 121.0781 120.2292 122.8519 115.9561 121.192 122.8214 115.9784 121.2002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 4 8 2 4 8 2 2 3 3 4 4 1 1 1 1 1 1 5 5 5 6 6 6 1 1 1 27 27 27 19 19 18 18 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 8 8 28 28 29 29 14 14 17 17 14 14 16 16 15 15 30 30 15 15 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 3 3 3 8 8 8 8 8 8 11 11 11 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 12 12 12 14 27 14 27 14 27 10 20 21 10 22 23 11 12 13 11 12 13 15 28 29 15 28 29 16 32 17 33 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 16 17 16 17 16 17 18 30 18 30 19 31 19 31 9 32 9 32 9 33 9 33 47.7154 171.4591 -59.4912 -49.9765 -174.4595 56.2961 -177.8294 -48.5372 74.8366 -155.8712 -51.2636 78.0286 -50.7412 -170.396 74.278 55.1225 -69.6697 174.4804 -27.8813 -152.0921 90.0169 155.702 31.4912 -86.3998 -176.0981 61.9729 -56.1088 51.7365 -70.1925 171.7258 -0.2198 179.7891 0.1217 -179.8034 -73.8373 40.2541 161.8508 48.8163 162.9077 -75.4957 170.7782 -75.1305 46.4662 71.8029 -163.9412 -41.9414 -50.9848 73.271 -164.7291 -172.8922 -48.6363 73.3636 -60.6144 59.5839 179.4342 57.6606 177.859 -62.2907 -178.658 -58.4597 61.3906 95.7561 -83.9859 -139.9366 40.3214 -23.75 156.508 -179.8046 0.0548 -0.0596 179.7998 179.7154 -0.7672 -0.0309 179.4865 0.1916 -179.8178 -179.6687 0.322 0.0008 179.9221 -179.5208 0.4005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9361 LenP2D= 29762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.70D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00099 0.00154 0.00337 0.00436 0.00545 0.01043 0.01166 0.01486 0.02031 0.02054 0.02066 0.02103 0.02166 0.02453 0.02628 0.03258 0.03671 0.03953 0.05234 0.05333 0.05548 0.05657 0.05707 0.05909 0.06072 0.06470 0.06847 0.07137 0.08379 0.09550 0.09662 0.09955 0.11618 0.11867 0.12892 0.13144 0.13735 0.14058 0.15020 0.15418 0.15772 0.15954 0.15967 0.15998 0.16003 0.16019 0.16051 0.16130 0.17860 0.19462 0.20452 0.21835 0.22004 0.22831 0.23827 0.24855 0.26091 0.26589 0.26951 0.27413 0.28577 0.29375 0.29654 0.31260 0.31674 0.31709 0.31784 0.32041 0.32704 0.32750 0.33182 0.33579 0.33708 0.33790 0.34024 0.34041 0.34713 0.35143 0.35293 0.38373 0.40016 0.41163 0.41484 0.41884 0.43688 0.45194 0.45662 0.51530 0.52526 0.68878 0.93714 0.98946 RFO step: Lambda=-1.90403380D-08. 1 2 0.00119097 0.00000047 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.29113 3.30489 2.97913 3.28619 2.80085 2.79122 2.42107 2.42430 2.97579 2.81052 1.93719 2.58623 2.58023 2.91742 2.91996 2.92549 2.07922 2.09390 2.09502 2.07873 2.08562 2.08436 2.08623 2.87552 2.09345 2.08902 2.67940 2.67544 2.66784 2.07129 2.67458 2.07143 2.07096 2.07086 1.79983 2.01460 1.75737 1.94321 1.81352 2.10002 2.07888 2.02748 2.18594 2.05947 2.03529 2.11317 2.02348 2.02199 2.03886 1.91941 1.89827 1.83740 1.97116 1.91467 1.91812 2.01429 1.81212 1.91019 1.92869 1.87500 1.92301 1.97696 1.92198 1.82252 1.87960 1.93001 1.93337 1.93517 1.92633 1.92101 1.89456 1.89165 1.89417 1.92657 1.94013 1.87499 1.92602 1.92442 1.87030 2.11695 2.11475 2.05143 2.08272 2.10366 2.09666 2.08236 2.10808 2.09272 2.15564 2.01790 2.10961 2.15531 2.02030 2.10756 0.65536 2.77832 -1.21506 -0.75537 -2.92588 1.07218 -3.12947 -0.52490 1.29416 -2.38445 -0.89423 1.71034 -0.77821 -2.89154 1.33873 0.98541 -1.12047 3.08643 -0.38289 -2.54982 1.67845 2.83054 0.66361 -1.39130 -2.59736 1.54257 -0.49850 1.08082 -1.06244 -3.10350 -0.00812 3.12581 0.00284 -3.13409 -1.22834 0.82061 2.91900 0.89570 2.94465 -1.24014 3.04188 -1.19235 0.90604 1.12817 -3.02531 -0.91064 -1.00775 1.12196 -3.04655 3.13118 -1.02230 1.09237 -1.09688 1.00310 3.09345 0.96765 3.06763 -1.12520 -3.13833 -1.03835 1.05200 1.35427 -1.77600 -2.77744 0.37548 -0.71465 2.43826 -3.12598 0.03421 0.00469 -3.11830 3.12115 -0.02850 -0.00954 3.12400 0.00439 -3.12915 3.12746 -0.00609 0.00602 -3.14046 -3.12759 0.00912 0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00002 -0.00009 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 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 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 0.00015 0.00000 0.00007 0.00008 -0.00002 -0.00009 0.00001 0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00001 -0.00011 -0.00004 0.00002 -0.00012 0.00006 -0.00001 -0.00010 0.00010 -0.00009 0.00010 -0.00003 0.00001 -0.00003 0.00011 -0.00004 0.00002 -0.00007 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00006 -0.00003 0.00002 0.00007 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00001 0.00004 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00006 0.00013 0.00006 0.00013 -0.00014 -0.00019 -0.00020 -0.00025 -0.00003 -0.00009 -0.00016 -0.00018 -0.00017 -0.00022 -0.00022 -0.00014 -0.00056 -0.00063 -0.00068 -0.00049 -0.00057 -0.00061 0.00056 0.00055 0.00056 0.00057 0.00057 0.00058 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00005 0.00007 0.00016 0.00019 0.00020 0.00013 0.00016 0.00018 0.00014 0.00008 0.00011 0.00008 0.00003 0.00006 0.00016 0.00010 0.00013 0.00019 0.00020 0.00019 0.00010 0.00011 0.00010 0.00008 0.00009 0.00008 0.00029 0.00038 0.00024 0.00033 0.00031 0.00039 0.00012 0.00012 0.00003 0.00004 -0.00012 -0.00015 -0.00003 -0.00007 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00005 0.00005 0.00002 -0.00002 -0.00003 -0.00005 0.00003 0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00004 0.00001 0.00006 0.00005 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00003 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0.00002 -0.00013 0.00011 -0.00003 0.00014 -0.00001 0.00001 -0.00004 0.00010 -0.00004 0.00002 -0.00007 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00001 -0.00001 0.00007 -0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00010 -0.00003 0.00005 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00003 0.00014 0.00009 0.00015 -0.00016 0.00005 -0.00022 -0.00001 -0.00007 0.00015 -0.00021 -0.00020 -0.00022 -0.00025 -0.00020 -0.00016 -0.00092 -0.00098 -0.00104 -0.00083 -0.00089 -0.00096 0.00128 0.00126 0.00132 0.00102 0.00100 0.00106 0.00003 -0.00009 -0.00005 0.00005 0.00010 0.00010 0.00012 0.00021 0.00021 0.00023 0.00021 0.00021 0.00023 0.00013 0.00006 0.00009 0.00010 0.00002 0.00005 0.00016 0.00008 0.00011 0.00021 0.00022 0.00020 0.00011 0.00011 0.00010 0.00010 0.00011 0.00010 0.00054 0.00054 0.00047 0.00047 0.00053 0.00053 0.00007 0.00016 0.00007 0.00016 -0.00009 -0.00012 -0.00009 -0.00012 -0.00005 0.00008 -0.00014 -0.00001 0.00008 -0.00002 0.00011 0.00001 3.29119 3.30479 2.97925 3.28615 2.80095 2.79132 2.42106 2.42417 2.97578 2.81057 1.93717 2.58623 2.58022 2.91742 2.91989 2.92552 2.07921 2.09389 2.09500 2.07873 2.08562 2.08438 2.08623 2.87554 2.09344 2.08900 2.67942 2.67543 2.66784 2.07129 2.67459 2.07144 2.07096 2.07086 1.79989 2.01467 1.75737 1.94308 1.81352 2.10004 2.07874 2.02758 2.18595 2.05933 2.03540 2.11314 2.02362 2.02198 2.03886 1.91937 1.89837 1.83736 1.97118 1.91460 1.91816 2.01429 1.81212 1.91018 1.92868 1.87500 1.92303 1.97697 1.92192 1.82251 1.87959 1.93008 1.93336 1.93516 1.92637 1.92101 1.89455 1.89166 1.89413 1.92661 1.94003 1.87496 1.92606 1.92445 1.87031 2.11692 2.11478 2.05143 2.08271 2.10364 2.09668 2.08235 2.10808 2.09272 2.15564 2.01790 2.10962 2.15532 2.02029 2.10757 0.65540 2.77829 -1.21502 -0.75523 -2.92580 1.07233 -3.12963 -0.52485 1.29394 -2.38446 -0.89430 1.71049 -0.77842 -2.89174 1.33851 0.98516 -1.12067 3.08626 -0.38381 -2.55080 1.67741 2.82971 0.66272 -1.39226 -2.59608 1.54383 -0.49718 1.08184 -1.06143 -3.10244 -0.00809 3.12572 0.00279 -3.13404 -1.22824 0.82071 2.91912 0.89591 2.94486 -1.23991 3.04209 -1.19214 0.90627 1.12830 -3.02525 -0.91055 -1.00765 1.12198 -3.04650 3.13133 -1.02222 1.09249 -1.09667 1.00331 3.09365 0.96776 3.06774 -1.12510 -3.13822 -1.03825 1.05210 1.35481 -1.77547 -2.77697 0.37594 -0.71412 2.43879 -3.12591 0.03438 0.00476 -3.11814 3.12106 -0.02861 -0.00962 3.12389 0.00435 -3.12907 3.12732 -0.00610 0.00610 -3.14048 -3.12748 0.00913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000009 0.004136 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.479214e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 2 3 4 8 11 12 7 7 10 14 27 18 19 11 12 13 20 21 22 23 24 25 26 15 28 29 16 17 18 30 19 31 32 33 1.7416 1.7489 1.5765 1.739 1.4821 1.477 1.2812 1.2829 1.5747 1.4873 1.0251 1.3686 1.3654 1.5438 1.5452 1.5481 1.1003 1.108 1.1086 1.1 1.1037 1.103 1.104 1.5217 1.1078 1.1055 1.4179 1.4158 1.4118 1.0961 1.4153 1.0962 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 A55 A56 A57 A58 A59 A60 2 2 2 3 3 4 1 1 5 5 6 1 1 14 18 7 7 7 11 11 12 2 2 2 10 10 20 3 3 3 10 10 22 10 10 10 24 24 25 8 8 8 15 15 28 14 14 16 15 15 18 15 15 19 9 9 16 9 9 17 1 1 1 1 1 1 2 3 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 8 4 8 8 11 12 6 10 10 14 27 27 19 11 12 13 12 13 13 10 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 15 28 29 28 29 29 16 17 17 18 30 30 19 31 31 16 32 32 17 33 33 103.1224 115.4283 100.69 111.3375 103.9071 120.3224 119.1111 116.1663 125.2449 117.9987 116.6134 121.0756 115.937 115.8513 116.8178 109.9738 108.7628 105.2751 112.9394 109.7026 109.9003 115.4101 103.8266 109.446 110.5058 107.4294 110.1804 113.2714 110.1211 104.4225 107.6934 110.5811 110.7737 110.8773 110.3703 110.0659 108.5502 108.3835 108.5277 110.3845 111.1611 107.4288 110.3526 110.2613 107.1603 121.2925 121.1664 117.5381 119.3308 120.5309 120.1296 119.3105 120.7841 119.9038 123.5093 115.6174 120.8718 123.4905 115.7544 120.7546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3 4 8 2 4 8 2 2 3 3 4 4 1 1 1 1 1 1 5 5 5 6 6 6 1 1 1 27 27 27 19 19 18 18 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 8 8 28 28 29 29 14 14 17 17 14 14 16 16 15 15 30 30 15 15 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 2 2 2 3 3 3 8 8 8 8 8 8 11 11 11 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 12 12 12 14 27 14 27 14 27 10 20 21 10 22 23 11 12 13 11 12 13 15 28 29 15 28 29 16 32 17 33 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 16 17 16 17 16 17 18 30 18 30 19 31 19 31 9 32 9 32 9 33 9 37.5493 159.1858 -69.6177 -43.2797 -167.6408 61.4312 -179.3056 -30.0747 74.1499 -136.6192 -51.2356 97.9954 -44.588 -165.6731 76.7035 56.4598 -64.198 176.8392 -21.9381 -146.0938 96.1683 162.1779 38.0222 -79.7156 -148.818 88.3826 -28.5618 61.9263 -60.8731 -177.8175 -0.4652 179.0959 0.1628 -179.5699 -70.3789 47.0177 167.2466 51.3196 168.7163 -71.0549 174.2868 -68.3166 51.9122 64.6391 -173.3375 -52.1756 -57.7397 64.2837 -174.5544 179.4031 -58.5735 62.5884 -62.8465 57.4732 177.2416 55.4425 175.7622 -64.4695 -179.8129 -59.4932 60.2751 77.594 -101.7575 -159.1353 21.5132 -40.9462 139.7022 -179.1057 1.9603 0.2685 -178.6655 178.8287 -1.6328 -0.5463 178.9921 0.2517 -179.2872 179.1901 -0.3488 0.3452 -179.935 -179.1974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 273.09786099999985 AuxInfo=1/0/N:13,16,17,18,19,14,11,12,15,10,9,8,7,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,9.3,11.2,14.1,15.1,16.1,19.4/rA:33P4OOO1O1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s8;s14;s15;s15;s9s16;s9s17;s11;s11;s12;s12;s13;s13;s13;s8;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.656208 0.000000 1.655579 2.601937 0.000000 1.464315 2.624989 2.607668 0.000000 4.381980 3.273657 4.001256 5.255989 0.000000 4.418457 4.077502 3.265619 5.300233 2.164445 0.000000 3.864278 3.149570 3.106981 4.869269 1.213719 1.213987 0.000000 1.758035 2.657126 2.679643 2.770332 5.487998 5.504318 4.893123 0.000000 6.724499 7.481187 7.165823 7.446568 9.957084 9.733837 9.243771 4.996522 0.000000 3.088209 2.507062 2.492282 4.402503 2.366848 2.364862 1.554835 3.641433 7.731591 0.000000 2.638456 1.433605 2.954957 3.907053 2.727516 3.615687 2.539790 3.087953 7.396859 1.545621 0.000000 2.625056 2.957491 1.433793 3.889390 3.601907 2.736941 2.536245 3.066520 7.026990 1.545815 2.569366 0.000000 4.445049 3.810659 3.805521 5.837952 3.107622 3.073048 2.454376 4.558403 7.805492 1.529980 2.510773 2.512418 0.000000 2.710799 4.022420 3.274006 3.241612 6.738842 6.399431 6.002814 1.493874 4.327263 4.793556 4.509194 3.820434 5.645206 0.000000 4.042439 5.085171 4.545385 4.687578 7.743470 7.449675 7.004327 2.435865 2.814812 5.621029 5.302940 4.742695 6.146516 1.512470 0.000000 4.873712 5.846976 4.963312 5.711244 8.087892 7.559938 7.229359 3.327564 2.426322 5.796893 5.772042 4.833024 6.031401 2.532762 1.400845 0.000000 4.841645 5.715460 5.667035 5.306714 8.615797 8.579084 8.010551 3.214603 2.425861 6.614728 6.023962 5.927806 7.127954 2.527459 1.401998 2.415635 0.000000 6.169543 7.006839 6.323648 7.010280 9.221832 8.771972 8.399426 4.523786 1.358333 6.911262 6.823225 6.074308 6.936091 3.810602 2.413029 1.404389 2.755523 0.000000 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74219 1.22739 0.95304 1.02779 1.01325 0.19170 1.83068 1.83534 1.82972 0.16507 0.16375 0.16554 0.58305 0.62013 0.56293 0.29726 0.14265 0.27258 1.13230 0.85941 0.93212 0.93950 1.23937 1.05569 1.16333 0.44977 0.30489 0.38334 1.13231 0.85939 0.93288 0.94086 1.27458 1.00671 1.17466 0.48029 0.23394 0.41539 1.13254 0.85910 0.96151 0.98780 1.20152 1.02968 1.16964 0.46618 0.31100 0.44177 1.13261 0.85890 0.98395 0.91352 1.22726 1.02541 1.09483 0.33931 0.31933 0.27308 1.13261 0.85890 0.98375 0.91375 1.32052 1.05659 0.97050 0.39651 0.34551 0.19123 1.15955 0.83057 0.90807 0.53247 1.03202 0.97118 0.96384 0.18076 0.25857 0.03332 1.15940 0.83096 0.81915 0.85599 0.92374 1.18657 0.93100 0.22791 0.55083 0.22621 1.15977 0.83035 0.89370 0.73061 1.06372 0.97910 0.87982 0.25513 0.05139 0.14846 1.17442 0.81386 0.74573 0.47964 0.74253 0.90441 0.90310 0.00245 0.01522 -0.01439 1.17436 0.81410 0.74096 0.65105 0.98255 0.71198 0.91037 0.19882 0.05968 0.12395 1.17436 0.81408 0.74070 0.65536 0.96047 0.71768 0.92722 0.15965 0.06103 0.15790 1.17417 0.81432 0.72181 0.72055 0.94804 0.84631 0.94294 0.22237 0.10198 0.22430 1.17429 0.81419 0.72382 0.73279 0.82823 0.95009 0.86262 0.05834 0.21661 0.12462 1.17440 0.81394 0.76186 0.35145 0.87127 0.89719 0.81972 -0.11934 -0.13186 0.06259 1.17436 0.81401 0.75487 0.53945 0.89253 0.89840 0.84031 0.15625 0.05500 0.22633 1.17435 0.81403 0.75324 0.53488 0.88009 0.92224 0.83348 0.03779 0.21077 0.17242 1.17443 0.81416 0.76947 0.48874 0.85589 0.92884 0.80064 0.15823 0.16458 0.17381 1.17443 0.81417 0.76907 0.49190 0.89989 0.85420 0.83088 0.18342 0.12632 0.18576 0.49991 0.22613 0.50951 0.26843 0.50723 0.26262 0.50087 0.22450 0.50757 0.23963 0.50731 0.23971 0.50795 0.25537 0.48399 0.17595 0.50650 0.23811 0.50764 0.24892 0.51726 0.24401 0.51663 0.23599 0.51552 0.24007 0.51530 0.23913 2.9924 4.9939 -1.7969 6.0928 -152.5761 -125.5724 -117.1184 -21.1534 5.5554 5.4830 -20.8205 6.1832 14.6372 -21.1534 5.5554 5.4830 27.7065 89.9231 -8.4405 14.9566 -30.9763 -9.7125 21.2785 13.3661 -4.2757 26.4008 -8146.7638 -1534.1944 -612.9776 -337.1656 -7.0281 -94.5468 65.6585 -10.5007 26.8590 -1342.4990 -1250.7523 -339.3294 66.8428 29.4533 -29.2893 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 0 0 273.09786099999985 AuxInfo=1/0/N:13,16,17,18,19,14,11,12,15,10,9,8,7,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,9.3,11.2,14.1,15.1,16.1,19.4/rA:33P4OOO1O1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s8;s14;s15;s15;s9s16;s9s17;s11;s11;s12;s12;s13;s13;s13;s8;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741589 0.000000 1.748872 2.733987 0.000000 1.576490 2.806470 2.747773 0.000000 4.299156 3.225724 3.944798 5.053445 0.000000 4.489430 4.217583 3.261636 5.291807 2.276875 0.000000 3.844025 3.168283 3.045611 4.788981 1.281177 1.282885 0.000000 1.738977 2.679692 2.746727 2.877067 5.547538 5.659067 4.982859 0.000000 6.690519 7.377934 6.745908 7.781876 9.624808 9.147148 8.749100 5.085970 0.000000 3.192019 2.558099 2.524414 4.533503 2.452627 2.436285 1.574718 3.844575 7.255137 0.000000 2.782357 1.482146 3.042775 4.124019 2.765685 3.708722 2.554221 3.288312 7.161833 1.543833 0.000000 2.741983 3.029159 1.477049 4.069462 3.648744 2.795661 2.536258 3.226245 6.398042 1.545177 2.574980 0.000000 4.621719 3.885730 3.868185 6.042542 3.248100 3.077948 2.482107 4.916752 7.325181 1.548101 2.528154 2.532321 0.000000 2.811752 4.113185 3.448269 3.494387 6.840843 6.611898 6.140713 1.487264 4.384994 5.018683 4.704369 4.044460 6.002135 0.000000 4.047780 5.067295 4.385069 4.965436 7.647197 7.301015 6.850739 2.470622 2.863446 5.518532 5.292611 4.536804 6.156959 1.521661 0.000000 4.567408 5.494224 4.374962 5.679371 7.594409 6.931338 6.637871 3.223799 2.449365 5.267846 5.389479 4.168016 5.639293 2.562637 1.417880 0.000000 5.128374 5.981979 5.711342 5.941216 8.756958 8.601627 8.053314 3.433030 2.449519 6.663032 6.228350 5.836595 7.208511 2.559246 1.415781 2.423019 0.000000 5.905252 6.662940 5.680646 7.065667 8.649302 7.964717 7.680370 4.480946 1.368575 6.239686 6.374945 5.258102 6.315612 3.849001 2.442240 1.411762 2.764120 0.000000 6.333654 7.054786 6.726281 7.271971 9.647084 9.400700 8.886248 4.628784 1.365400 7.410631 7.070120 6.610075 7.696237 3.849561 2.443248 2.764304 1.415325 2.328823 0.000000 3.650667 2.046174 3.981825 4.795258 2.418166 3.965743 2.694377 4.270576 8.103388 2.187260 1.100277 3.517342 2.843354 5.725787 6.323470 6.445408 7.175815 7.370709 7.991249 0.000000 3.155409 2.125563 3.517695 4.623769 3.807884 4.553709 3.490797 3.037782 6.305064 2.153129 1.108046 2.882018 2.662634 4.395096 4.708721 4.788053 5.505655 5.627204 6.223952 1.810950 0.000000 3.006661 3.368902 2.130111 4.466851 4.527549 3.831725 3.488931 2.841993 5.326269 2.158219 2.828989 1.108636 2.726685 3.517581 3.690194 3.191755 4.944339 4.201786 5.599610 3.859048 2.692044 0.000000 3.646893 4.027685 2.049654 4.785249 3.968975 2.450882 2.710377 4.198042 6.881994 2.189208 3.523631 1.100018 2.800889 4.805613 5.215159 4.629876 6.567063 5.631432 7.250215 4.344404 3.878591 1.817742 0.000000 5.244825 4.177358 4.706145 6.607436 3.085376 3.502604 2.737376 5.613977 8.130906 2.198285 2.745267 3.501241 1.103663 6.822951 7.009710 6.583327 7.970377 7.213528 8.449459 2.616980 2.937710 3.742969 3.810571 0.000000 5.241917 4.728439 4.154824 6.589054 3.626029 2.798010 2.682461 5.619467 7.731781 2.191340 3.492013 2.774271 1.102998 6.557391 6.676368 5.982838 7.811083 6.611202 8.241213 3.818185 3.705631 3.079873 2.589918 1.791434 0.000000 4.780457 4.161120 4.160751 6.308869 4.226055 4.054511 3.466057 4.672048 6.414350 2.188190 2.806821 2.776431 1.103985 5.654860 5.560448 4.963191 6.505091 5.472428 6.848799 3.278914 2.482537 2.506705 3.163785 1.790358 1.791441 0.000000 2.373668 2.711127 3.578622 3.456946 5.763076 6.199116 5.357540 1.025114 5.096761 4.144174 3.250004 3.851790 5.082029 2.142986 2.778439 3.642540 3.374009 4.706603 4.509856 4.097858 2.787739 3.393240 4.897086 5.632162 5.923778 4.745006 0.000000 3.309650 4.611323 4.258200 3.570232 7.535099 7.468082 6.951874 2.151449 4.884749 5.913983 5.424839 5.029540 6.976466 1.107807 2.171464 3.447644 2.678236 4.598005 4.079186 6.370941 5.143778 4.582162 5.811548 7.735764 7.581996 6.653111 2.537493 0.000000 2.819194 4.380179 3.009282 3.321713 6.766779 6.227396 5.957593 2.102118 4.885752 5.000872 4.979842 3.793682 6.052805 1.105464 2.168538 2.760420 3.378496 4.129103 4.552808 6.034655 4.853554 3.432291 4.361277 6.959584 6.448421 5.825548 3.006648 1.780993 0.000000 4.228167 5.209330 3.649312 5.369872 6.953731 6.048470 5.900595 3.251645 3.427673 4.636418 5.036343 3.372506 5.034133 2.788158 2.188780 1.096079 3.427847 2.178974 3.859526 6.114291 4.606198 2.483626 3.669551 6.057217 5.235006 4.489618 3.880030 3.813856 2.621757 0.000000 5.261999 6.100440 6.130672 5.861701 9.085195 9.124175 8.497960 3.619004 3.425770 7.171129 6.548562 6.434389 7.846756 2.787861 2.189645 3.429899 1.096154 3.859310 2.179816 7.433843 5.872335 5.640116 7.244402 8.541409 8.528216 7.205720 3.417072 2.471598 3.706252 4.356431 0.000000 6.551588 7.246801 6.067670 7.773162 8.887678 8.009109 7.843539 5.279940 2.090679 6.441929 6.787671 5.456194 6.309264 4.745397 3.443795 2.186742 3.859458 1.095906 3.303498 7.759485 6.067609 4.420342 5.646669 7.227114 6.448398 5.446197 5.559409 5.575159 4.873491 2.524296 4.954059 0.000000 7.228842 7.877609 7.746537 8.103259 10.563198 10.427731 9.859857 5.499446 2.089384 8.369701 7.919811 7.645977 8.624270 4.743997 3.443629 3.859713 2.188670 3.305081 1.095854 8.784893 7.028385 6.636129 8.318375 9.317027 9.212775 7.743751 5.253683 4.795673 5.507185 4.954452 2.522214 4.172665 0.000000 0.6224779 0.1871826 0.1621475 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= 216 217 217 218 218 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9400 LenP2D= 29801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.72D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 217 217 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1269.10865338469 -1268.46399064477 0.644662739914 -1267.20603780893 1.257952835841 -1267.20595606556 0.000081743374 -1266.49027317205 0.715682893510 -1267.87435963164 -1.384086459592 -1260.42966925687 7.444690374772 -1267.72922302064 -7.299553763773 -1269.00841454076 -1.279191520115 -1269.34738793419 -0.338973393428 -1269.69999456424 -0.352606630057 -1269.69514067168 0.004853892567 -1269.70610656407 -0.010965892394 -1269.70678862658 -0.000682062511 -1269.70817516535 -0.001386538765 -1269.70867647332 -0.000501307975 -1269.70889924545 -0.000222772127 -1269.70892332509 -0.000024079643 -1269.70892605123 -0.000002726140 -1269.70892619384 -0.000000142608 -1269.70892624847 -0.000000054629 -1269.70892625645 -0.000000007979 -1269.70892625958 -0.000000003127 -1269.70892625980 -0.000000000221 -1269.70892625987 -0.000000000070 -1269.70892625983 0.000000000039 -1269.70892626 26 1.265957697731e+03 -6.307095888587e+03 2.108763081716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17731486e+00 1.96475181e+00 -7.06946854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 15 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032126726 0.071136882 -0.033903180 -0.012710141 -0.012591789 -0.018127550 -0.006304766 0.000342129 0.025186806 0.001815044 -0.126227992 0.036088616 -0.053954774 -0.030873750 -0.073633715 -0.030315659 0.018617277 0.089321002 0.067199991 0.006982796 -0.011761101 0.005931681 -0.005494568 0.000843421 0.009631743 0.005376218 -0.003097274 0.021045283 0.004258270 -0.004012774 -0.018007831 0.014170698 -0.026204488 -0.011313490 0.026390409 0.019001539 -0.001782253 0.012163592 -0.002795319 0.005711633 0.000507214 0.010800637 -0.010734920 -0.007085427 0.007694128 0.001702099 0.005919528 0.000778491 0.003806707 -0.001825590 -0.003770838 0.001670585 0.005913697 0.001197716 0.004729106 -0.000317743 -0.004680733 0.006126179 0.009421245 0.007046982 -0.001770438 0.003978353 0.003973460 -0.003023233 0.000562996 -0.004933287 0.002929334 0.003841697 -0.011653216 -0.002010037 -0.002358171 -0.002291272 -0.001184757 -0.000962716 0.003410554 0.004096692 -0.002013510 -0.000083165 -0.007632503 0.002195934 0.004695062 -0.004126212 0.003834028 -0.003598846 0.000393103 -0.001635847 -0.008477380 -0.003562603 0.002136555 0.004159665 -0.000207098 -0.006105434 -0.001622926 0.000086131 -0.000530631 -0.000125680 -0.000361323 0.000273647 0.000574665 0.126227992 0.023252971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1269.75008300293 -1269.75010874013 -0.000025737203 -1269.75010777513 0.000000964999 -1269.75010892956 -0.000001154430 -1269.75010895284 -0.000000023283 -1269.75010896231 -0.000000009466 -1269.75010896885 -0.000000006537 -1269.75010896901 -0.000000000165 -1269.75010896901 0.000000000006 -1269.75010896905 -0.000000000046 -1269.75010897 10 1.264517314420e+03 -6.264444560021e+03 2.088597329877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.527997 -18.822848 -18.821739 -18.815728 -18.813830 -18.762498 -14.223052 -14.044305 -14.018884 -10.010541 -9.997402 -9.994288 -9.972323 -9.957998 -9.957616 -9.957551 -9.943650 -9.940004 -9.939876 -6.497586 -4.714587 -4.713520 -4.712901 -1.131051 -0.998330 -0.978956 -0.952305 -0.905605 -0.884808 -0.857735 -0.808759 -0.765361 -0.714638 -0.679877 -0.667035 -0.662238 -0.657294 -0.595451 -0.588512 -0.571314 -0.531084 -0.516053 -0.500643 -0.490384 -0.483593 -0.471804 -0.463676 -0.458938 -0.448370 -0.443377 -0.439342 -0.431841 -0.419739 -0.406621 -0.402872 -0.398014 -0.394843 -0.383578 -0.378130 -0.369828 -0.365807 -0.342636 -0.338894 -0.303730 -0.292253 -0.288189 -0.277653 -0.274794 -0.272035 -0.266510 -0.264303 -0.262548 -0.257248 -0.237472 -0.220710 -0.142107 -0.090564 -0.073013 -0.062549 -0.029323 0.006000 0.017317 0.037839 0.040957 0.050244 0.054034 0.064411 0.072126 0.080072 0.089344 0.095799 0.099030 0.105217 0.121182 0.127403 0.129902 0.137433 0.140108 0.141009 0.143716 0.149231 0.156038 0.161321 0.163880 0.174458 0.183691 0.188593 0.197409 0.215317 0.228590 0.233147 0.247345 0.254320 0.259065 0.274206 0.282811 0.283893 0.290115 0.296131 0.306921 0.307162 0.316060 0.323699 0.328731 0.336976 0.340560 0.342811 0.353060 0.370689 0.375237 0.380645 0.387309 0.393625 0.402064 0.416155 0.425782 0.444167 0.448192 0.457380 0.465973 0.489339 0.504161 0.515321 0.522167 0.546793 0.562655 0.571886 0.585855 0.594852 0.600877 0.611519 0.623735 0.640020 0.652936 0.660079 0.670441 0.678346 0.713050 0.716039 0.723622 0.738358 0.755217 0.764835 0.778919 0.809058 0.824076 0.830144 0.843594 0.852600 0.868160 0.878473 0.897928 0.912193 0.930183 0.936986 0.951792 0.972543 0.991406 1.005729 1.009247 1.026637 1.033170 1.053847 1.065122 1.096850 1.105147 1.128626 1.143433 1.158726 1.188048 1.210809 1.230253 1.258279 1.307534 1.338189 1.366526 1.399255 1.467126 1.557217 1.578178 1.615661 1.710369 1.737294 4.611922 4.661846 4.732867 6.238610 22.299728 22.414128 22.484645 22.522177 22.543193 22.580081 22.595771 22.602678 22.638840 22.697545 31.261502 31.432117 31.488137 41.436234 41.441697 41.488225 41.523703 41.528924 166.596733 106.133341 29.116434 29.116494 29.117247 29.117133 29.118225 22.047740 22.047692 22.046721 15.957968 15.958097 15.957534 15.958333 15.955591 15.955646 15.955715 15.955829 15.954183 15.954132 15.608793 14.675937 14.673453 14.675440 2.519581 2.408073 2.825042 2.699748 2.696587 1.822747 1.988706 1.675700 1.747669 1.658667 1.726611 1.656397 1.767913 1.890897 1.556227 2.040895 1.519217 2.057776 1.809373 1.644335 1.594172 1.452383 1.399491 1.952805 1.583549 1.665551 1.342654 1.526959 1.554663 1.679138 1.221686 1.314088 1.297822 1.309771 1.376269 1.397639 1.281770 2.255297 1.959842 1.555147 2.233371 2.088844 2.374995 1.527187 2.335376 2.139261 2.184488 2.018336 1.449120 2.530614 2.008517 1.878014 2.810617 1.924971 1.426916 3.004467 2.572536 2.526778 2.297840 1.619712 2.136987 1.863927 1.327748 1.630429 1.825610 1.716858 1.416763 1.415683 1.436813 1.537224 1.534168 1.587955 1.916516 1.464010 1.539677 1.500470 1.576292 1.700499 2.192402 1.550972 1.783462 1.527460 1.383269 1.293712 1.792222 2.148704 1.467394 1.519086 1.396755 1.314347 1.052347 1.582999 2.199997 1.861945 1.666674 1.782832 2.143402 1.550431 1.816948 1.632802 2.255880 1.914047 1.684217 2.128335 1.982980 2.199918 1.846710 2.290129 2.036257 2.238435 2.172747 2.472524 1.914766 1.996573 2.287017 2.647256 2.068477 2.397181 2.434721 2.486660 2.464218 2.348149 2.401679 2.861107 2.306019 2.405305 2.751354 2.147381 2.211226 2.184503 2.263744 2.113206 2.380189 2.398055 2.411393 2.429376 2.474843 2.456137 2.642676 2.549689 2.510644 2.810362 2.721419 2.641844 2.729865 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1.82931 1.83190 1.82804 0.16591 0.16394 0.16597 0.55214 0.59300 0.53560 0.29250 0.17391 0.26726 1.13246 0.85930 0.94287 0.94692 1.23969 1.02682 1.12671 0.47283 0.32357 0.40332 1.13248 0.85926 0.94544 0.94786 1.29791 0.95411 1.13462 0.50793 0.24480 0.42493 1.13276 0.85896 0.97449 1.00259 1.19894 0.96972 1.13537 0.47823 0.35173 0.44789 1.13278 0.85879 0.99406 0.93448 1.16044 1.00114 1.12154 0.33088 0.31765 0.33067 1.13277 0.85880 0.99287 0.93582 1.33082 1.03935 0.91409 0.42967 0.34969 0.20736 1.15976 0.83050 0.90657 0.60586 0.99778 0.94340 0.94172 0.17314 0.24071 0.07011 1.15927 0.83118 0.80778 0.82450 0.90977 1.21518 0.95102 0.21342 0.57881 0.26148 1.15982 0.83030 0.89641 0.74583 1.01196 1.03753 0.85641 0.17868 0.10946 0.17620 1.17449 0.81385 0.74623 0.48734 0.73317 0.90067 0.89078 0.02300 0.02194 0.00015 1.17441 0.81409 0.74351 0.64389 0.98531 0.69722 0.90217 0.19643 0.04691 0.11762 1.17440 0.81405 0.74129 0.65819 0.94131 0.73257 0.91618 0.13609 0.06811 0.15408 1.17421 0.81432 0.72258 0.72349 0.94354 0.84052 0.93833 0.20160 0.10530 0.21470 1.17430 0.81421 0.72829 0.70970 0.81464 0.93299 0.89418 0.05471 0.17351 0.16864 1.17445 0.81401 0.76273 0.35800 0.87229 0.90003 0.79653 -0.11544 -0.16621 0.09926 1.17438 0.81401 0.75406 0.55163 0.89340 0.90456 0.81875 0.18527 -0.00181 0.22565 1.17439 0.81406 0.75353 0.55203 0.87622 0.93105 0.80911 0.03562 0.19620 0.20185 1.17444 0.81418 0.76922 0.49421 0.83951 0.95037 0.78836 0.13971 0.16915 0.18778 1.17445 0.81418 0.77010 0.49317 0.90898 0.86056 0.80663 0.18030 0.11946 0.19140 0.50628 0.22024 0.51065 0.28232 0.50907 0.27199 0.50700 0.21741 0.50633 0.24526 0.50561 0.23945 0.50615 0.26855 0.48623 0.16422 0.51294 0.23921 0.51026 0.23813 0.51344 0.25580 0.51283 0.24769 0.51578 0.23967 0.51547 0.23872 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 32 33 P O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H 1.358374 -0.474494 -0.449349 -0.550683 -0.182408 -0.191244 0.130453 -0.752406 -0.002601 0.208386 -0.321562 -0.336282 -0.678582 -0.465168 0.504362 -0.319913 -0.344058 -0.326920 -0.319219 0.273476 0.207036 0.218938 0.275594 0.248416 0.254935 0.225304 0.349555 0.247843 0.251618 0.230768 0.239476 0.244544 0.245809 0.00000 1.72163261e+00 1.66213401e+00 -1.32881778e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3760 4.2247 -3.3775 6.9574 -150.6197 -125.8082 -118.9699 -25.4546 7.4024 4.5851 -18.8204 5.9911 12.8293 -25.4546 7.4024 4.5851 85.4620 77.6996 -34.3622 18.6081 -44.3323 -40.5482 22.5545 13.0013 -17.0554 21.6147 -7294.4412 -1782.6464 -617.1971 -349.6827 -25.3894 -143.7344 114.9864 31.2273 48.9897 -1405.7670 -1175.9153 -387.2887 27.4134 51.0592 -18.9995 0 -1269.750109 3.608E-9 1.65E-5 -13.9925418,4.4542413,9.5383005,-18.9248445,5.5034903,3.4089169 C01 [X(C10H14N3O5P1)] 1.7216326 1.662134 -1.3288178 @ 0.000021580 0.000033315 0.000007097 -0.000010659 -0.000025593 -0.000020833 0.000004773 -0.000045594 -0.000012098 -0.000001889 -0.000022476 0.000010477 0.000016977 0.000007419 0.000001821 0.000010662 -0.000038657 -0.000080698 -0.000025636 0.000028163 0.000077986 -0.000022322 -0.000012049 -0.000010317 0.000003385 -0.000004567 0.000008729 0.000006840 -0.000015662 0.000012373 -0.000001133 0.000030987 -0.000012275 -0.000007905 0.000035706 -0.000005402 -0.000000620 0.000000328 -0.000006911 0.000011419 0.000003360 0.000007810 0.000004699 -0.000006168 -0.000004928 -0.000002084 0.000006927 0.000005527 -0.000000683 0.000000493 0.000004209 -0.000004452 0.000002797 -0.000001092 -0.000000463 0.000016179 -0.000003838 0.000003506 0.000005576 0.000000455 -0.000001421 0.000001002 0.000004187 -0.000007528 -0.000006937 0.000001548 0.000002630 -0.000005180 -0.000001003 -0.000002788 0.000001788 0.000001954 -0.000001900 0.000003799 0.000005656 -0.000000457 0.000001058 0.000005540 0.000007521 0.000006155 0.000001733 -0.000002029 0.000000899 -0.000007825 -0.000003089 -0.000004898 -0.000007902 -0.000000658 -0.000003731 0.000005443 0.000002206 0.000001298 -0.000000323 -0.000000088 -0.000000638 0.000008036 0.000001604 0.000004902 0.000004864 273.09786099999985 AuxInfo=1/0/N:13,16,17,18,19,14,11,12,15,10,9,8,7,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,9.3,11.2,14.1,15.1,16.1,19.4/rA:33P4OOO1O1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s8;s14;s15;s15;s9s16;s9s17;s11;s11;s12;s12;s13;s13;s13;s8;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000265423 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H14N3O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.09786099999985 0 1 AuxInfo=1/0/N:13,16,17,18,19,14,11,12,15,10,9,8,7,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,9.3,11.2,14.1,15.1,16.1,19.4/rA:33P4OOO1O1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s8;s14;s15;s15;s9s16;s9s17;s11;s11;s12;s12;s13;s13;s13;s8;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19521.inp" -scrdir="/scratch/" chk=000265423-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 000265423 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 31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000177 0.000049 0.084952 0.027978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.648513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.5798723526 226 524 226 75 75 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 33 33 33 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 0 0 273.09786099999985 AuxInfo=1/0/N:13,16,17,18,19,14,11,12,15,10,9,8,7,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,9.3,11.2,14.1,15.1,16.1,19.4/rA:33P4OOO1O1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s8;s14;s15;s15;s9s16;s9s17;s11;s11;s12;s12;s13;s13;s13;s8;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741589 0.000000 1.748871 2.733987 0.000000 1.576490 2.806470 2.747773 0.000000 4.299156 3.225724 3.944797 5.053445 0.000000 4.489429 4.217583 3.261635 5.291807 2.276875 0.000000 3.844024 3.168282 3.045611 4.788981 1.281176 1.282885 0.000000 1.738977 2.679693 2.746727 2.877067 5.547538 5.659067 4.982859 0.000000 6.690519 7.377934 6.745908 7.781876 9.624808 9.147147 8.749099 5.085970 0.000000 3.192018 2.558099 2.524414 4.533503 2.452627 2.436284 1.574717 3.844575 7.255137 0.000000 2.782357 1.482146 3.042775 4.124019 2.765685 3.708721 2.554220 3.288312 7.161832 1.543833 0.000000 2.741982 3.029160 1.477049 4.069462 3.648744 2.795661 2.536258 3.226245 6.398041 1.545177 2.574980 0.000000 4.621719 3.885730 3.868185 6.042542 3.248100 3.077948 2.482107 4.916752 7.325180 1.548101 2.528154 2.532321 0.000000 2.811752 4.113185 3.448269 3.494387 6.840842 6.611898 6.140712 1.487263 4.384994 5.018683 4.704368 4.044460 6.002134 0.000000 4.047780 5.067295 4.385069 4.965435 7.647196 7.301015 6.850739 2.470622 2.863447 5.518532 5.292611 4.536805 6.156959 1.521661 0.000000 4.567409 5.494224 4.374963 5.679371 7.594409 6.931339 6.637870 3.223799 2.449364 5.267847 5.389479 4.168016 5.639293 2.562638 1.417880 0.000000 5.128374 5.981979 5.711343 5.941216 8.756957 8.601626 8.053313 3.433030 2.449519 6.663032 6.228349 5.836595 7.208510 2.559246 1.415781 2.423019 0.000000 5.905252 6.662940 5.680646 7.065667 8.649302 7.964716 7.680370 4.480946 1.368574 6.239686 6.374945 5.258102 6.315612 3.849001 2.442241 1.411762 2.764119 0.000000 6.333654 7.054786 6.726281 7.271971 9.647084 9.400700 8.886248 4.628784 1.365400 7.410631 7.070119 6.610075 7.696236 3.849561 2.443248 2.764303 1.415325 2.328823 0.000000 3.650666 2.046174 3.981825 4.795258 2.418165 3.965742 2.694376 4.270576 8.103387 2.187260 1.100278 3.517342 2.843353 5.725787 6.323470 6.445408 7.175815 7.370708 7.991249 0.000000 3.155408 2.125563 3.517695 4.623769 3.807883 4.553708 3.490797 3.037782 6.305063 2.153129 1.108046 2.882018 2.662634 4.395095 4.708721 4.788054 5.505655 5.627203 6.223952 1.810950 0.000000 3.006661 3.368902 2.130111 4.466850 4.527549 3.831725 3.488931 2.841993 5.326268 2.158219 2.828988 1.108636 2.726685 3.517580 3.690194 3.191755 4.944338 4.201786 5.599610 3.859047 2.692043 0.000000 3.646893 4.027685 2.049655 4.785249 3.968974 2.450882 2.710377 4.198043 6.881994 2.189207 3.523631 1.100018 2.800889 4.805613 5.215159 4.629876 6.567063 5.631432 7.250215 4.344404 3.878591 1.817742 0.000000 5.244825 4.177358 4.706145 6.607436 3.085375 3.502604 2.737376 5.613978 8.130906 2.198286 2.745267 3.501242 1.103664 6.822952 7.009711 6.583328 7.970378 7.213528 8.449460 2.616979 2.937710 3.742970 3.810571 0.000000 5.241916 4.728439 4.154824 6.589053 3.626028 2.798010 2.682461 5.619467 7.731781 2.191340 3.492013 2.774270 1.102998 6.557391 6.676367 5.982838 7.811083 6.611202 8.241212 3.818185 3.705631 3.079873 2.589917 1.791434 0.000000 4.780456 4.161119 4.160751 6.308868 4.226055 4.054511 3.466056 4.672048 6.414349 2.188190 2.806821 2.776431 1.103985 5.654859 5.560448 4.963190 6.505091 5.472428 6.848799 3.278914 2.482536 2.506704 3.163784 1.790359 1.791442 0.000000 2.373669 2.711128 3.578622 3.456946 5.763076 6.199116 5.357540 1.025115 5.096761 4.144174 3.250005 3.851790 5.082029 2.142985 2.778438 3.642540 3.374009 4.706603 4.509856 4.097859 2.787739 3.393239 4.897086 5.632163 5.923778 4.745005 0.000000 3.309650 4.611322 4.258200 3.570232 7.535098 7.468082 6.951874 2.151448 4.884748 5.913983 5.424838 5.029540 6.976465 1.107807 2.171463 3.447644 2.678236 4.598005 4.079186 6.370941 5.143777 4.582161 5.811549 7.735764 7.581996 6.653110 2.537492 0.000000 2.819194 4.380179 3.009282 3.321712 6.766778 6.227395 5.957592 2.102117 4.885752 5.000871 4.979841 3.793682 6.052805 1.105464 2.168538 2.760421 3.378496 4.129103 4.552808 6.034654 4.853554 3.432290 4.361277 6.959584 6.448420 5.825547 3.006647 1.780993 0.000000 4.228166 5.209330 3.649312 5.369872 6.953731 6.048470 5.900595 3.251645 3.427672 4.636418 5.036343 3.372506 5.034133 2.788157 2.188779 1.096079 3.427846 2.178974 3.859526 6.114290 4.606198 2.483625 3.669551 6.057217 5.235005 4.489618 3.880029 3.813856 2.621757 0.000000 5.262000 6.100440 6.130672 5.861701 9.085194 9.124175 8.497959 3.619004 3.425770 7.171129 6.548562 6.434389 7.846755 2.787861 2.189645 3.429899 1.096155 3.859310 2.179817 7.433843 5.872335 5.640115 7.244403 8.541410 8.528216 7.205719 3.417071 2.471598 3.706252 4.356430 0.000000 6.551587 7.246801 6.067670 7.773162 8.887678 8.009108 7.843538 5.279940 2.090678 6.441929 6.787670 5.456193 6.309264 4.745396 3.443795 2.186741 3.859457 1.095906 3.303498 7.759484 6.067608 4.420342 5.646669 7.227114 6.448398 5.446196 5.559409 5.575158 4.873490 2.524296 4.954058 0.000000 7.228842 7.877609 7.746538 8.103260 10.563198 10.427731 9.859857 5.499447 2.089385 8.369702 7.919811 7.645977 8.624270 4.743997 3.443630 3.859713 2.188670 3.305081 1.095855 8.784893 7.028386 6.636129 8.318376 9.317028 9.212775 7.743750 5.253683 4.795673 5.507185 4.954452 2.522214 4.172665 0.000000 C10H14N3O5P 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 0 0 273.09786099999985 AuxInfo=1/0/N:13,16,17,18,19,14,11,12,15,10,9,8,7,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,9.3,11.2,14.1,15.1,16.1,19.4/rA:33P4OOO1O1O1NNN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s8;s14;s15;s15;s9s16;s9s17;s11;s11;s12;s12;s13;s13;s13;s8;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6224780 0.1871826 0.1621475 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= 10731 NPrTT= 54396 LenC2= 9400 LenP2D= 29801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.72D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1269.11532222860 -1268.26574406627 0.849578162332 -1267.00807281805 1.257671248217 -1269.44641600791 -2.438343189860 -1269.73717574721 -0.290759739299 -1269.74006584890 -0.002890101690 -1269.74229189850 -0.002226049598 -1269.74712524286 -0.004833344364 -1269.74857003498 -0.001444792122 -1269.74934171435 -0.000771679368 -1269.74977595310 -0.000434238752 -1269.74985446286 -0.000078509754 -1269.74985811426 -0.000003651401 -1269.75010691389 -0.000248799626 -1269.75010689560 0.000000018284 -1269.75010693457 -0.000000038966 -1269.75010691490 0.000000019671 -1269.75010748484 -0.000000569943 -1269.75010749706 -0.000000012221 -1269.75010749820 -0.000000001140 -1269.75010749837 -0.000000000170 -1269.75010749837 -0.000000000003 -1269.75010750 22 1.264517348374e+03 -6.264444820281e+03 2.088597492056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858043. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.74D+02 8.34D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 3.09D+02 4.32D+00. 99 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.02D-01 1.16D-01. 99 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.67D-04 2.75D-03. 84 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.99D-08 3.52D-05. 11 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.16D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 9.63D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.154 -8.942 166.863 13.456 7.920 128.570 301.820 -37.193 333.992 28.566 41.776 298.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2394.400S Mon Mar 5 06:18:19 2018 -76.52799 -18.82285 -18.82175 -18.81573 -18.81383 -18.76250 -14.22306 -14.04427 -14.01889 -10.01055 -9.99740 -9.99429 -9.97232 -9.95800 -9.95762 -9.95755 -9.94365 -9.94000 -9.93988 -6.49758 -4.71458 -4.71352 -4.71290 -1.13105 -0.99833 -0.97896 -0.95230 -0.90560 -0.88481 -0.85772 -0.80876 -0.76536 -0.71464 -0.67988 -0.66704 -0.66224 -0.65729 -0.59545 -0.58851 -0.57131 -0.53108 -0.51605 -0.50064 -0.49039 -0.48359 -0.47180 -0.46368 -0.45894 -0.44837 -0.44337 -0.43934 -0.43184 -0.41974 -0.40662 -0.40287 -0.39801 -0.39484 -0.38358 -0.37813 -0.36983 -0.36581 -0.34264 -0.33889 -0.30373 -0.29225 -0.28819 -0.27765 -0.27479 -0.27203 -0.26651 -0.26430 -0.26254 -0.25725 -0.23746 -0.22071 -0.14211 -0.09056 -0.07301 -0.06255 -0.02932 0.00600 0.01732 0.03785 0.04096 0.05025 0.05404 0.06442 0.07212 0.08008 0.08935 0.09580 0.09903 0.10522 0.12118 0.12740 0.12990 0.13744 0.14011 0.14101 0.14372 0.14923 0.15604 0.16132 0.16388 0.17446 0.18370 0.18860 0.19740 0.21531 0.22859 0.23315 0.24734 0.25432 0.25905 0.27420 0.28284 0.28390 0.29014 0.29615 0.30692 0.30717 0.31606 0.32371 0.32872 0.33698 0.34056 0.34281 0.35307 0.37069 0.37523 0.38063 0.38727 0.39361 0.40208 0.41615 0.42576 0.44419 0.44819 0.45738 0.46599 0.48932 0.50417 0.51531 0.52217 0.54681 0.56266 0.57189 0.58583 0.59485 0.60086 0.61153 0.62373 0.64004 0.65291 0.66007 0.67043 0.67834 0.71303 0.71604 0.72362 0.73836 0.75522 0.76483 0.77892 0.80907 0.82409 0.83015 0.84359 0.85260 0.86817 0.87846 0.89792 0.91219 0.93018 0.93699 0.95180 0.97253 0.99141 1.00573 1.00924 1.02663 1.03316 1.05387 1.06512 1.09684 1.10516 1.12863 1.14343 1.15873 1.18805 1.21082 1.23026 1.25828 1.30755 1.33819 1.36652 1.39924 1.46711 1.55722 1.57817 1.61565 1.71037 1.73730 4.61193 4.66184 4.73287 6.23861 22.29973 22.41412 22.48465 22.52218 22.54319 22.58008 22.59577 22.60268 22.63884 22.69755 31.26150 31.43215 31.48813 41.43623 41.44169 41.48822 41.52370 41.52892 166.59674 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 32 33 P O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H 1.358296 -0.474502 -0.449357 -0.550674 -0.182395 -0.191220 0.130460 -0.752391 -0.002573 0.207973 -0.321229 -0.335866 -0.678579 -0.465328 0.504301 -0.319786 -0.343997 -0.326953 -0.319266 0.273437 0.206971 0.218840 0.275560 0.248417 0.254954 0.225309 0.349532 0.247859 0.251653 0.230736 0.239471 0.244549 0.245801 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O O O N N N C C C C C C C C C C 1.358296 -0.474502 -0.449357 -0.550674 -0.182395 -0.191220 0.130460 -0.402858 -0.002573 0.207973 0.159178 0.158534 0.050100 0.034184 0.504301 -0.089050 -0.104526 -0.082404 -0.073464 0.00000 1.70286263e+00 -1.78551667e+00 1.18502217e+00 1.90153506e+02 -8.94198963e+00 1.66862927e+02 1.34557712e+01 7.91969688e+00 1.28569703e+02 -8.4297 -4.3409 -0.0014 -0.0006 0.0009 8.7494 11.4960 20.9882 35.5842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9528 18.9565 35.5589 38.6536 55.1056 60.3662 99.1225 140.6950 144.6805 196.9476 211.9538 233.3666 246.0474 255.3162 273.1357 308.8499 314.4564 348.2829 357.1565 366.6120 387.7609 405.3724 407.2091 493.1312 509.9328 516.3827 525.8831 546.8453 578.6105 623.0306 659.3290 664.3748 683.1043 747.8607 761.9320 783.3715 801.3451 837.1334 849.8146 885.7731 892.4412 938.7328 956.1222 960.0149 969.1640 973.3538 976.4139 986.0295 1014.4291 1056.6799 1062.9613 1084.6674 1085.3958 1095.3860 1152.1868 1204.1264 1204.7528 1216.0223 1216.3348 1228.3995 1273.4263 1285.2743 1308.3805 1328.7701 1345.8848 1348.7439 1367.4123 1396.4882 1399.9252 1403.7739 1408.9896 1434.8263 1440.5746 1465.3754 1469.9632 1479.3406 1481.2786 1562.3590 1586.8248 2982.7511 2990.6422 2997.6772 3002.0180 3051.2883 3099.8637 3107.5122 3112.0770 3114.8765 3127.7891 3128.3642 3147.7733 3154.3172 3520.1092 5.1759 5.4830 10.6391 4.3905 5.0821 7.0198 6.5777 5.7265 7.9332 1.0819 6.7206 3.7001 3.4004 3.9151 5.1350 3.1861 4.0569 3.5111 2.8409 2.4766 5.2374 5.7839 6.4093 1.9922 4.2894 3.7037 3.2937 5.5107 4.0113 6.4017 7.9897 7.0066 6.4008 3.7320 11.4773 2.7513 2.5589 3.1812 2.1496 1.3190 1.7808 3.5541 1.5480 6.3411 1.9662 2.3183 1.5158 1.8046 2.0400 4.8720 2.4611 1.9572 3.2685 5.3660 2.2199 1.2083 1.3126 1.6382 5.4487 2.3446 2.0402 1.2419 5.4990 1.3787 1.2320 1.2232 1.2550 1.2342 1.2419 1.9076 2.4099 1.5213 1.1201 1.9751 1.0817 1.0965 1.0508 6.7298 5.7093 1.0629 1.0654 1.0491 1.0522 1.1007 1.1002 1.1009 1.0977 1.0992 1.0865 1.0890 1.0962 1.0995 1.0759 0.0004 0.0012 0.0079 0.0039 0.0091 0.0151 0.0381 0.0668 0.0978 0.0247 0.1779 0.1187 0.1213 0.1504 0.2257 0.1791 0.2364 0.2509 0.2135 0.1961 0.4640 0.5600 0.6262 0.2854 0.6572 0.5819 0.5367 0.9709 0.7912 1.4641 2.0464 1.8221 1.7598 1.2298 3.9258 0.9948 0.9682 1.3135 0.9146 0.6097 0.8357 1.8453 0.8338 3.4433 1.0881 1.2941 0.8515 1.0337 1.2369 3.2051 1.6384 1.3567 2.2687 3.7935 1.7364 1.0322 1.1225 1.4273 4.7495 2.0845 1.9493 1.2088 5.5463 1.4342 1.3148 1.3111 1.3825 1.4181 1.4339 2.2148 2.8188 1.8453 1.3695 2.4988 1.3771 1.4138 1.3585 9.6787 8.4702 5.5717 5.6144 5.5544 5.5870 6.0379 6.2290 6.2635 6.2637 6.2838 6.2625 6.2792 6.3994 6.4456 7.8546 4.4942 6.3543 0.4040 0.5444 0.3122 0.5426 0.7794 1.0111 3.4802 0.4241 2.9827 2.2812 3.3680 2.3254 3.9140 2.9572 2.0395 7.3870 32.9987 0.0983 42.8331 4.7474 6.9988 57.3727 14.3681 6.3878 28.8622 5.9338 9.4471 92.7859 61.5682 24.5276 13.9934 19.4440 38.9197 99.3101 60.4387 14.9129 43.7272 1.3209 12.0907 12.0871 3.7703 3.0865 38.1443 125.1736 2.5656 5.5515 108.5505 79.7059 22.1822 24.7508 10.1529 130.9372 6.5395 11.5388 8.7459 9.3431 61.8726 19.9272 1.2426 4.3480 2.8423 2.8677 7.2330 6.1063 1.7725 33.4254 27.3902 8.4216 133.0904 22.2930 14.2295 4.8720 5.8430 9.5767 18.7721 10.9139 32.4832 36.9009 11.4953 6.3201 50.5158 8.0356 11.8318 4.9634 2.1101 2.3519 2.4780 10.9349 51.8619 0.1110 22.1324 15 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.01 0.03 -0.06 0.02 -0.07 0.04 -0.02 0.03 0.00 0.09 -0.03 0.01 0.09 -0.13 0.13 0.01 -0.07 0.05 0.02 0.01 -0.10 -0.06 0.15 0.09 0.11 -0.06 0.00 -0.05 0.01 -0.06 -0.03 -0.10 0.02 -0.08 -0.08 -0.02 -0.12 -0.02 -0.11 -0.10 0.03 -0.04 -0.03 0.07 -0.11 0.11 0.06 0.10 -0.10 0.12 -0.04 0.17 0.11 0.16 -0.03 0.04 -0.08 0.00 0.02 -0.10 -0.09 -0.10 -0.03 -0.14 -0.16 0.07 -0.10 -0.06 -0.04 -0.10 -0.13 0.02 -0.13 -0.08 -0.06 -0.16 0.05 -0.10 -0.07 -0.06 -0.07 -0.19 -0.04 -0.21 -0.10 0.05 -0.22 0.18 0.03 0.15 -0.21 0.15 -0.09 0.28 0.13 0.27 -0.08 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