Gaussian 09 GINC-KIMIK2020 CBGUSER 000236643 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.0929609999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.1,15.4/rA:28P4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4s6;s5;s5s8;s2;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2918.inp" -scrdir="/scratch/" chk=000236643.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236643 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 31 16 16 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 30.9737634 15.9949146 15.9949146 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 0 0 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 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 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 10 6 7 8 9 7 16 17 18 19 9 20 21 22 23 11 12 13 24 14 25 15 26 15 27 28 1.6787 1.4805 1.7509 1.7528 1.3968 1.4954 1.4944 1.4956 1.4958 1.5146 1.0961 1.0969 1.0946 1.0973 1.5137 1.0969 1.0953 1.0966 1.097 1.4004 1.4009 1.3973 1.0889 1.3964 1.0888 1.3996 1.0897 1.4002 1.0894 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 4 4 7 7 16 4 4 6 6 18 5 5 9 9 20 5 5 8 8 22 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 10 6 7 8 9 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 114.6053 100.3521 102.4601 116.0662 116.3072 104.9606 115.5866 121.4958 120.1771 120.484 118.4384 114.6764 121.599 120.2867 120.6433 111.2376 122.2371 114.4901 120.9727 120.2589 110.7607 114.4069 122.1029 120.1674 121.1475 110.8142 121.9006 114.5685 121.1885 120.2556 110.7559 119.1624 117.8404 122.779 117.937 120.718 121.3426 118.0391 120.1433 121.8152 120.49 119.5427 119.9673 120.4059 119.6466 119.9473 120.347 119.8262 119.8264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 16 16 17 17 20 20 21 21 2 2 12 12 2 2 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 10 10 6 6 7 7 8 8 9 9 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 6 7 6 7 6 7 8 9 8 9 8 9 11 12 16 17 18 19 20 21 22 23 18 19 18 19 22 23 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 59.0379 -175.8663 -67.8602 5.9084 -66.3923 130.0013 57.7005 -100.1035 -172.4042 -141.5351 147.4347 92.6679 21.6377 -37.0853 -108.1154 -86.1708 99.0462 138.5808 -0.0683 1.9862 -136.4107 140.361 2.174 0.9933 -137.0424 -145.7858 0.1879 0.682 146.6557 -146.529 -0.1522 -0.2729 146.1038 -174.1177 6.4372 0.3946 -179.0504 174.0547 -6.498 -0.5262 178.9211 0.0091 -179.8772 179.4505 -0.4358 0.2548 -179.8904 -179.1827 0.6721 -0.2643 179.94 179.6214 -0.1742 0.1282 179.9238 -179.7262 0.0694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36399 LenC2= 6721 LenP2D= 21933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00254 0.00551 0.01953 0.02088 0.02096 0.02105 0.02110 0.02112 0.02118 0.02127 0.02171 0.02310 0.02416 0.02504 0.03408 0.03641 0.03870 0.04082 0.04390 0.04507 0.05018 0.05231 0.08208 0.09576 0.10352 0.11563 0.12104 0.12158 0.12281 0.13683 0.15751 0.15801 0.15982 0.15993 0.16002 0.16022 0.16044 0.16503 0.17106 0.17539 0.18229 0.19773 0.21817 0.22014 0.22586 0.24256 0.26725 0.28010 0.28481 0.29471 0.29781 0.30157 0.31363 0.32371 0.32837 0.33973 0.34026 0.34035 0.34087 0.34111 0.34151 0.34232 0.34299 0.34860 0.34902 0.34952 0.35002 0.35089 0.36369 0.41732 0.42099 0.45637 0.45802 0.46047 0.46551 0.50360 0.65486 RFO step: Lambda=-4.76838022D-08. 1 2 3 0.00157396 0.00000136 0.00000000 0.00000062 0.00000006 0.00000006 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 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 3.34444 3.01946 3.29543 3.37050 2.68648 2.84865 2.84763 2.88135 2.88119 2.87862 2.06722 2.06921 2.07174 2.06663 2.86141 2.06609 2.07250 2.07234 2.06618 2.67513 2.66993 2.67147 2.06869 2.66907 2.06795 2.67266 2.07087 2.67411 2.07067 2.06968 2.00696 1.78182 1.78040 2.02361 2.05629 1.77413 2.17143 2.15866 2.13872 2.03230 2.03699 1.98586 2.05395 2.09431 2.04907 2.02732 2.06024 1.99242 2.04532 2.09787 2.02061 1.97728 2.05468 2.09779 2.04672 2.02709 2.06358 1.97707 2.04654 2.09755 2.02295 2.13925 2.02583 2.11728 2.07069 2.09344 2.11905 2.08062 2.08004 2.12253 2.10952 2.07865 2.09498 2.10133 2.08465 2.09719 2.08687 2.09849 2.09782 0.76171 2.96790 -1.48488 0.48422 -0.81091 2.67952 1.38439 -1.35108 -2.64621 2.75170 1.57446 0.53667 -0.64058 -1.69506 -2.87231 -0.66487 2.51994 2.38114 -0.07667 0.11532 -2.34827 2.45271 0.00596 -0.00974 -2.46072 -2.62176 -0.00679 0.00952 2.62449 -2.62222 0.00011 0.01083 2.63316 -3.10229 0.03751 -0.00614 3.13367 3.09514 -0.04578 -0.00383 3.13844 0.00980 -3.14141 -3.12997 0.00200 0.01031 -3.13696 -3.13198 0.00394 -0.00349 3.13493 -3.13537 0.00304 -0.00673 3.13804 3.14058 0.00216 -0.00009 0.00006 -0.00001 -0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 -0.00001 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 -0.00015 0.00003 0.00000 -0.00006 -0.00008 -0.00005 0.00000 -0.00009 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00023 -0.00008 -0.00024 0.00001 -0.00004 0.00009 0.00012 -0.00001 -0.00009 0.00009 -0.00004 0.00000 -0.00004 0.00007 0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00008 0.00004 0.00009 0.00008 0.00001 -0.00004 -0.00007 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 0.00006 0.00006 -0.00038 -0.00035 -0.00014 -0.00011 -0.00013 -0.00009 0.00138 0.00132 0.00131 0.00125 0.00125 0.00120 0.00130 0.00123 0.00001 0.00013 0.00000 0.00000 0.00010 -0.00004 0.00017 0.00006 -0.00006 -0.00005 0.00001 0.00002 0.00013 -0.00009 0.00006 -0.00016 -0.00005 -0.00013 0.00003 -0.00005 0.00008 -0.00003 0.00001 -0.00010 -0.00005 -0.00008 0.00003 0.00000 -0.00003 -0.00006 0.00008 0.00005 0.00002 0.00002 0.00006 0.00005 0.00001 0.00002 0.00005 0.00005 -0.00020 0.00006 -0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00008 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00004 -0.00007 -0.00005 -0.00005 0.00007 0.00036 0.00002 0.00004 0.00001 0.00003 0.00009 0.00007 -0.00007 -0.00008 0.00002 0.00004 0.00001 -0.00012 0.00003 0.00004 -0.00001 -0.00006 0.00002 0.00002 0.00001 -0.00010 -0.00001 0.00002 0.00008 0.00000 0.00010 -0.00007 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00100 -0.00099 -0.00092 0.00010 0.00009 0.00018 0.00017 0.00014 0.00013 0.00002 -0.00004 0.00004 -0.00002 0.00007 0.00001 0.00095 0.00086 0.00008 -0.00016 0.00017 0.00003 -0.00006 0.00000 -0.00005 0.00010 0.00025 0.00014 -0.00001 -0.00012 -0.00017 0.00004 -0.00006 0.00015 -0.00009 -0.00009 0.00000 0.00000 0.00009 0.00013 0.00000 0.00004 0.00003 0.00004 0.00003 0.00004 -0.00003 0.00005 -0.00008 0.00001 -0.00007 -0.00002 -0.00008 -0.00003 0.00007 0.00002 -0.00002 -0.00007 -0.00035 0.00009 -0.00001 -0.00003 -0.00013 -0.00003 0.00002 -0.00012 -0.00014 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00029 -0.00004 -0.00031 -0.00004 -0.00009 0.00016 0.00048 0.00001 -0.00005 0.00010 -0.00001 0.00008 0.00003 0.00001 -0.00008 -0.00002 0.00003 0.00003 -0.00010 0.00002 0.00003 0.00002 -0.00004 0.00002 -0.00007 0.00006 -0.00001 0.00006 0.00004 0.00003 -0.00007 0.00008 -0.00007 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00005 -0.00003 -0.00103 -0.00093 -0.00086 -0.00028 -0.00025 0.00003 0.00006 0.00002 0.00004 0.00140 0.00129 0.00134 0.00123 0.00132 0.00121 0.00225 0.00209 0.00009 -0.00003 0.00017 0.00004 0.00004 -0.00004 0.00012 0.00016 0.00019 0.00009 0.00000 -0.00010 -0.00004 -0.00005 0.00000 -0.00001 -0.00013 -0.00022 0.00003 -0.00005 0.00017 0.00010 0.00001 -0.00006 -0.00001 -0.00004 0.00007 0.00005 -0.00006 -0.00001 0.00000 0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00008 0.00004 0.00003 -0.00002 3.34408 3.01955 3.29542 3.37047 2.68634 2.84862 2.84765 2.88123 2.88105 2.87861 2.06722 2.06921 2.07174 2.06663 2.86147 2.06607 2.07250 2.07235 2.06619 2.67514 2.66993 2.67147 2.06870 2.66904 2.06795 2.67264 2.07087 2.67411 2.07067 2.06967 2.00725 1.78178 1.78009 2.02358 2.05620 1.77429 2.17192 2.15867 2.13866 2.03241 2.03697 1.98594 2.05398 2.09431 2.04900 2.02731 2.06027 1.99245 2.04522 2.09789 2.02063 1.97731 2.05464 2.09781 2.04666 2.02714 2.06357 1.97713 2.04658 2.09758 2.02289 2.13934 2.02575 2.11727 2.07072 2.09344 2.11903 2.08059 2.08007 2.12253 2.10950 2.07864 2.09500 2.10137 2.08464 2.09716 2.08685 2.09854 2.09779 0.76068 2.96696 -1.48574 0.48394 -0.81116 2.67956 1.38446 -1.35107 -2.64617 2.75310 1.57574 0.53801 -0.63935 -1.69374 -2.87110 -0.66262 2.52203 2.38124 -0.07670 0.11549 -2.34824 2.45275 0.00592 -0.00962 -2.46056 -2.62157 -0.00670 0.00952 2.62439 -2.62226 0.00006 0.01083 2.63315 -3.10243 0.03729 -0.00611 3.13362 3.09530 -0.04567 -0.00382 3.13839 0.00979 -3.14145 -3.12990 0.00205 0.01025 -3.13696 -3.13198 0.00400 -0.00353 3.13493 -3.13539 0.00307 -0.00665 3.13808 3.14060 0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.006059 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.292376e-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 1 1 1 1 2 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 10 6 7 8 9 7 16 17 18 19 9 20 21 22 23 11 12 13 24 14 25 15 26 15 27 28 1.7698 1.5978 1.7439 1.7836 1.4216 1.5074 1.5069 1.5247 1.5247 1.5233 1.0939 1.095 1.0963 1.0936 1.5142 1.0933 1.0967 1.0966 1.0934 1.4156 1.4129 1.4137 1.0947 1.4124 1.0943 1.4143 1.0959 1.4151 1.0958 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 4 4 7 7 16 4 4 6 6 18 5 5 9 9 20 5 5 8 8 22 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 10 6 7 8 9 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 114.9903 102.0908 102.0094 115.9446 117.8169 101.65 124.414 123.6818 122.5393 116.4425 116.7106 113.7815 117.6826 119.9951 117.4033 116.157 118.043 114.1571 117.1884 120.1988 115.7722 113.29 117.7246 120.1946 117.2686 116.1434 118.2342 113.2775 117.2581 120.1808 115.9066 122.5703 116.0714 121.311 118.6421 119.9454 121.4125 119.2108 119.1774 121.6118 120.8663 119.0979 120.0335 120.3974 119.4414 120.1604 119.5686 120.2346 120.1965 -DE/DX = 0.0|-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 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 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 16 16 17 17 20 20 21 21 2 2 12 12 2 2 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 10 10 6 6 7 7 8 8 9 9 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 10 10 6 7 6 7 6 7 8 9 8 9 8 9 11 12 16 17 18 19 20 21 22 23 18 19 18 19 22 23 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 43.643 170.0479 -85.0775 27.7439 -46.4615 153.5254 79.32 -77.4114 -151.6168 157.6609 90.2097 30.7487 -36.7025 -97.1199 -164.5711 -38.094 144.382 136.4294 -4.393 6.6072 -134.5461 140.53 0.3412 -0.5579 -140.9887 -150.2157 -0.389 0.5455 150.3721 -150.242 0.0064 0.6206 150.869 -177.7483 2.1491 -0.3516 179.5458 177.3383 -2.6228 -0.2194 179.8195 0.5617 -179.9895 -179.3341 0.1146 0.5908 -179.7343 -179.4491 0.2258 -0.1999 179.618 -179.6436 0.1744 -0.3857 179.7963 179.9418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.0929609999999 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.1,15.4/rA:28P4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4s6;s5;s5s8;s2;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678667 0.000000 1.480461 2.660674 0.000000 1.750940 2.634399 2.745111 0.000000 1.752839 2.675833 2.750335 2.779002 0.000000 2.835141 2.862633 3.962882 1.495434 3.762944 0.000000 2.815950 3.247826 3.397165 1.494390 4.195643 1.514642 0.000000 2.822930 3.989285 3.689940 3.134771 1.495570 4.173196 4.618625 0.000000 2.794137 4.005609 3.160479 3.805947 1.495837 5.022571 5.211023 1.513672 0.000000 2.606542 1.396753 3.170838 3.952756 3.157103 4.245382 4.592068 4.634890 4.272912 0.000000 3.376937 2.412137 3.349381 4.786644 4.215858 5.157267 5.163869 5.694386 5.090535 1.400421 0.000000 3.481747 2.396046 4.250989 4.761910 3.333289 4.955813 5.609267 4.722924 4.394883 1.400898 2.459265 0.000000 4.634758 3.672979 4.534246 6.128379 5.175647 6.481545 6.558284 6.660784 5.891239 2.397295 1.397268 2.814069 0.000000 4.711412 3.662543 5.228634 6.109332 4.496505 6.323755 6.909722 5.863882 5.311290 2.398203 2.816033 1.396352 2.428954 0.000000 5.183450 4.156653 5.347379 6.689228 5.294475 6.977563 7.314941 6.736349 5.990393 2.763701 2.428153 2.426815 1.399642 1.400190 0.000000 3.698066 3.819010 4.881014 2.192374 4.288711 1.096124 2.273814 4.374484 5.477863 5.167167 6.177287 5.701064 7.469027 7.084407 7.860591 0.000000 3.036778 2.421854 4.232345 2.271242 3.934388 1.096912 2.278374 4.622582 5.345989 3.691308 4.637702 4.323451 5.886606 5.644449 6.309516 1.809911 0.000000 3.016537 3.167468 3.278030 2.275193 4.642924 2.280083 1.094613 5.315320 5.660124 4.365978 4.663145 5.552242 6.045103 6.745873 6.954731 3.188556 2.637078 0.000000 3.671949 4.319892 4.076188 2.190128 4.933315 2.274442 1.097265 5.088201 5.772481 5.657408 6.187660 6.667078 7.584861 7.975616 8.375059 2.620369 3.191019 1.803789 0.000000 3.695620 4.577267 4.708016 3.875768 2.189876 4.641616 5.348299 1.096867 2.272226 5.151798 6.336724 4.965900 7.212534 6.060655 7.096474 4.653250 4.999110 6.111190 5.817445 0.000000 3.023902 4.375816 3.787232 2.802021 2.275446 3.912762 4.180376 1.095336 2.281693 5.248720 6.241366 5.537946 7.333486 6.753458 7.558404 3.993457 4.597072 4.994833 4.435345 1.804636 0.000000 2.973451 4.398540 2.824144 3.997425 2.274585 5.380058 5.256342 2.283182 1.096604 4.677518 5.246417 5.041252 6.069952 5.897707 6.363215 5.911055 5.806502 5.614940 5.713211 3.192952 2.648114 0.000000 3.658847 4.603808 3.987363 4.804595 2.192105 5.921452 6.219464 2.273271 1.096956 4.581142 5.377250 4.417342 5.945077 5.107062 5.828656 6.361013 6.122038 6.625780 6.833556 2.617590 3.191166 1.805120 0.000000 3.368017 2.655200 3.018793 4.627268 4.572454 5.050490 4.754729 5.973694 5.392093 2.169089 1.088946 3.441000 2.172796 3.904833 3.422344 6.128679 4.651060 4.085359 5.705739 6.743651 6.353866 5.363348 5.836580 0.000000 3.540148 2.619305 4.592949 4.570802 3.018857 4.671213 5.562188 4.217266 4.169968 2.163273 3.436719 1.088757 3.902496 2.176724 3.424258 5.243219 4.073510 5.706996 6.577681 4.257180 5.067467 4.996910 4.178722 4.326572 0.000000 5.422212 4.559369 5.081089 6.902452 6.093138 7.287507 7.199585 7.561641 6.702160 3.389212 2.154357 3.903721 1.089685 3.415011 2.161035 8.315631 6.720589 6.565885 8.183028 8.177828 8.186413 6.747373 6.760516 2.501056 4.992150 0.000000 5.538761 4.544449 6.153058 6.872769 5.047139 7.037117 7.761354 6.282667 5.779179 3.390270 3.905369 2.154385 3.414493 1.089366 2.161049 7.695010 6.340851 7.682684 8.818145 6.304509 7.247425 6.471723 5.410816 4.994182 2.509295 4.311926 0.000000 6.242092 5.244231 6.331404 7.771880 6.272029 8.058989 8.394128 7.680048 6.857281 3.851698 3.410969 3.409819 2.158133 2.158627 1.087998 8.932667 7.369294 8.005863 9.452215 7.995927 8.542352 7.212206 6.579132 4.319750 4.323365 2.485086 2.485146 0.000000 0.8924430 0.3894161 0.3326020 -9.96140 -9.94652 -9.94400 -9.94388 -9.94227 -9.90399 -9.90392 -9.90251 -9.90202 -9.90109 -6.46713 -4.68383 -4.68262 -4.68151 -0.99768 -0.93092 -0.89812 -0.89554 -0.78011 -0.68988 -0.68226 -0.65710 -0.61020 -0.57403 -0.57023 -0.56137 -0.55362 -0.51479 -0.49103 -0.48201 -0.45158 -0.43922 -0.43399 -0.41874 -0.40192 -0.38433 -0.37882 -0.36870 -0.34464 -0.34111 -0.33941 -0.33684 -0.32481 -0.32012 -0.31490 -0.31014 -0.30391 -0.27492 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22.64131 22.67605 22.78669 31.46599 31.49628 41.55347 41.56931 166.65699 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.49010 -18.79243 -18.73213 -14.02306 -14.02147 -9.96140 -9.94652 -9.94400 -9.94388 -9.94227 -9.90399 -9.90392 -9.90251 -9.90202 -9.90109 -6.46713 -4.68383 -4.68262 -4.68151 -0.99768 -0.93092 -0.89812 -0.89554 -0.78011 -0.68988 -0.68226 -0.65710 -0.61020 -0.57403 -0.57023 -0.56137 -0.55362 -0.51479 -0.49103 -0.48201 -0.45158 -0.43922 -0.43399 -0.41874 -0.40192 -0.38433 -0.37882 -0.36870 -0.34464 -0.34111 -0.33941 -0.33684 -0.32481 -0.32012 -0.31490 -0.31014 -0.30391 -0.27492 -0.26316 -0.25246 -0.22973 -0.22226 -0.21430 -0.21019 -0.03489 -0.03438 -0.00363 0.02051 0.03174 0.04833 0.05869 0.06506 0.08831 0.09296 0.10026 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74221 1.22735 0.95330 1.02742 1.03387 0.21874 1.82937 1.83159 1.83345 0.16580 0.16511 0.16462 0.55989 0.58369 0.60231 0.37508 0.24275 0.20552 1.13226 0.85944 0.92688 0.95337 1.00183 1.13532 1.33118 0.24388 0.44625 0.52935 1.13252 0.85914 0.95482 1.00128 1.17522 1.14965 1.07525 0.44246 0.42260 0.36036 1.15971 0.83043 0.85316 0.89674 1.04729 0.92720 0.97542 0.33572 0.15488 0.24948 1.15973 0.83038 0.85685 0.89116 1.03452 0.91997 0.98802 0.31946 0.14050 0.27608 1.17430 0.81433 0.75346 0.59706 0.98012 0.76745 0.89318 0.22603 0.07482 0.10552 1.17430 0.81434 0.75248 0.58702 0.96438 0.80531 0.87107 0.21565 0.10096 0.09209 1.17430 0.81436 0.75307 0.59050 0.87107 0.84102 0.92833 0.12709 0.11004 0.17815 1.17429 0.81435 0.75232 0.59153 0.90382 0.78495 0.95344 0.13213 0.06155 0.21878 1.17442 0.81396 0.77310 0.30650 0.74811 0.83022 0.97063 -0.04298 0.18192 -0.12562 1.17435 0.81407 0.75552 0.52071 0.92416 0.77853 0.93176 0.06286 0.22950 0.15578 1.17436 0.81407 0.75627 0.52038 0.92525 0.77533 0.93147 0.04742 0.23067 0.15988 1.17439 0.81415 0.75754 0.50289 0.91644 0.76278 0.94034 0.00480 0.23793 0.07966 1.17439 0.81415 0.75707 0.50366 0.91746 0.76349 0.93978 0.00668 0.23912 0.08392 1.17438 0.81417 0.75525 0.51768 0.93748 0.77120 0.91421 0.15430 0.24006 -0.02990 0.51433 0.24781 0.50691 0.21960 0.51105 0.23468 0.51361 0.24529 0.51421 0.24920 0.50893 0.22509 0.50812 0.22058 0.51374 0.24652 0.51253 0.22744 0.51249 0.22914 0.51844 0.24990 0.51889 0.25038 0.51931 0.24888 -0.7739 0.8573 -2.0434 2.3472 -83.3750 -92.8864 -92.0302 -5.0165 3.0699 6.8878 6.0556 -3.4559 -2.5997 -5.0165 3.0699 6.8878 62.6226 22.2701 -56.3986 -6.3165 16.1365 -14.7364 24.2803 22.5948 -29.6821 -12.1025 -2866.6795 -898.7122 -758.7982 -91.2135 -62.3327 -10.0053 -138.1469 -29.3060 -107.3211 -685.2456 -581.5086 -298.3895 -30.8374 -15.0664 -22.6057 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 0 211.0929609999999 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.1,15.4/rA:28P4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4s6;s5;s5s8;s2;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.769799 0.000000 1.597828 2.841579 0.000000 1.743868 2.732432 2.834121 0.000000 1.783591 2.761700 2.897244 2.734673 0.000000 2.868657 3.071107 4.197113 1.507441 3.509073 0.000000 2.852845 3.183722 3.685997 1.506898 4.130935 1.523301 0.000000 2.815677 4.152800 3.291987 3.644377 1.524744 4.647042 5.138557 0.000000 2.819649 3.594189 3.331508 4.149091 1.524661 5.009645 5.518624 1.514195 0.000000 2.827917 1.421623 3.400876 4.105798 3.568913 4.474665 4.506275 4.824336 3.866238 0.000000 3.309194 2.488324 3.186545 4.797961 4.200840 5.479328 5.217007 5.146076 4.157697 1.415620 0.000000 4.001696 2.404725 4.778195 5.094109 4.370092 5.116981 5.406150 5.700579 4.588057 1.412868 2.465562 0.000000 4.690891 3.757191 4.486798 6.199788 5.380836 6.805719 6.575411 6.244234 5.070528 2.433311 1.413681 2.827701 0.000000 5.202292 3.705639 5.721881 6.431239 5.520019 6.520347 6.723834 6.712706 5.435913 2.436976 2.837930 1.412410 2.444981 0.000000 5.488689 4.237332 5.608800 6.905989 5.953986 7.257617 7.233028 6.953987 5.649092 2.818001 2.459733 2.453565 1.414311 1.415079 0.000000 3.703239 4.094469 5.007976 2.190659 4.010428 1.093925 2.276675 4.953622 5.532443 5.493735 6.515790 6.066723 7.843630 7.478567 8.269587 0.000000 3.023227 2.626103 4.490986 2.237190 3.517197 1.094979 2.248289 4.872808 4.923922 3.914704 5.102826 4.306224 6.327068 5.710092 6.590006 1.857883 0.000000 3.005798 2.844136 3.680362 2.241878 4.507381 2.246884 1.096318 5.640392 5.764055 3.978307 4.629253 4.859317 5.913573 6.091180 6.548166 3.172207 2.528212 0.000000 3.685271 4.239920 4.264044 2.194439 4.928397 2.278673 1.093615 5.732861 6.314128 5.537599 6.134474 6.482412 7.497857 7.780794 8.231418 2.620282 3.174675 1.854859 0.000000 3.688414 4.954711 4.319320 4.175670 2.199649 4.977099 5.676495 1.093328 2.270109 5.700546 6.149223 6.441165 7.225488 7.481606 7.834834 5.060156 5.228240 6.307983 6.203384 0.000000 2.897672 4.482882 2.863011 3.695216 2.254670 4.943659 5.132967 1.096718 2.239926 5.156526 5.245086 6.219883 6.376847 7.200410 7.272803 5.279765 5.336425 5.633666 5.587333 1.858717 0.000000 2.913467 3.601528 2.946062 4.502630 2.260347 5.509936 5.761295 2.239739 1.096636 3.578576 3.503227 4.440461 4.315843 5.109800 5.059094 6.169813 5.422813 5.848214 6.556107 3.166842 2.518951 0.000000 3.693657 4.132670 4.371394 4.921975 2.199462 5.551131 6.262121 2.269996 1.093376 4.257171 4.684051 4.661548 5.411528 5.403635 5.744307 6.006765 5.310177 6.498086 7.111220 2.613745 3.168505 1.856290 0.000000 2.992794 2.739052 2.387455 4.483477 4.115401 5.414516 4.939170 4.855569 4.104834 2.179328 1.094701 3.452082 2.193177 3.932507 3.458036 6.429696 5.256339 4.417874 5.734820 5.920594 4.732013 3.355208 4.841758 0.000000 4.214322 2.591670 5.283728 5.012929 4.398332 4.736401 5.275408 5.829700 4.830287 2.168233 3.446757 1.094313 3.921749 2.193794 3.454575 5.589389 3.785405 4.826140 6.364034 6.427666 6.471994 4.923688 4.787908 4.340036 0.000000 5.347567 4.650254 4.832307 6.894471 6.087231 7.640565 7.274165 6.766658 5.639934 3.425085 2.169368 3.923551 1.095859 3.439709 2.180054 8.680723 7.254377 6.604756 8.121376 7.787377 6.760442 4.743093 6.042741 2.517263 5.017556 0.000000 6.129675 4.574940 6.764461 7.260300 6.301895 7.183053 7.511097 7.518807 6.212212 3.428880 3.933672 2.171869 3.440346 1.095751 2.182018 8.085868 6.277064 6.886002 8.581289 8.202542 8.095826 5.980658 6.025973 5.028216 2.524706 4.348913 0.000000 6.558367 5.332320 6.593369 7.997609 6.969227 8.345587 8.308923 7.899440 6.542211 3.913225 3.450525 3.445621 2.181686 2.181970 1.095225 9.355341 7.657563 7.594122 9.297865 8.769823 8.210245 5.903986 6.563263 4.363582 4.362984 2.514289 2.516472 0.000000 0.8400740 0.3678388 0.3160050 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7260 NPrTT= 36399 LenC2= 6690 LenP2D= 21728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.81D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -988.585596529089 -988.386993185849 0.198603343240 -988.778095648643 -0.391102462794 -988.953283971964 -0.175188323321 -988.991798835532 -0.038514863568 -988.995482180924 -0.003683345392 -988.996010714262 -0.000528533339 -988.996124837523 -0.000114123261 -988.996136865171 -0.000012027649 -988.996270940512 -0.000134075341 -988.996266553237 0.000004387275 -988.996272112573 -0.000005559336 -988.996272077668 0.000000034905 -988.996272161339 -0.000000083670 -988.996272166080 -0.000000004741 -988.996272166448 -0.000000000368 -988.996272166466 -0.000000000018 -988.996272166477 -0.000000000011 -988.996272166 18 9.857680334900e+02 -4.601733595261e+03 1.487283463453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.04460738e-01 3.37277164e-01 -8.03921377e-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 15 8 8 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 -0.036373477 0.045491702 -0.085069925 0.004938788 0.020574312 -0.002056731 0.009193080 -0.068548464 0.100926463 0.000727686 -0.003326575 -0.001378834 0.000245800 0.001722392 0.000834196 -0.006721706 0.014559144 -0.009385662 -0.012364734 0.005994337 0.008411398 -0.008301476 -0.004451503 -0.015230013 0.004497069 -0.015955603 -0.006541959 0.011754888 0.009559409 -0.001570519 -0.002777270 -0.000187396 0.002755684 -0.002263361 0.000507127 -0.002634655 0.006182561 -0.002467249 0.009180322 0.006024617 -0.001992930 -0.009242396 0.010343609 -0.002058110 0.000116241 -0.003409255 -0.002434273 0.001797130 0.003187771 -0.006209073 0.005658069 0.008327316 -0.001463716 -0.003051766 -0.000238981 -0.000638110 -0.003681880 0.003931235 -0.000947359 0.000068909 0.002563901 0.001050828 0.008803622 -0.003858883 0.007437019 0.003858515 0.000026369 0.003411974 -0.002579122 -0.002736780 0.001025033 0.001920463 -0.002541906 0.000974580 -0.001628855 0.002160613 -0.000488902 0.003427896 0.002322340 -0.000315198 -0.003719432 0.005160186 -0.000823394 0.000012845 0.100926463 0.018394892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -989.023489002843 -989.023505805528 -0.000016802685 -989.023505015045 0.000000790483 -989.023505944206 -0.000000929161 -989.023505960503 -0.000000016296 -989.023505967408 -0.000000006906 -989.023505967552 -0.000000000143 -989.023505967576 -0.000000000024 -989.023505967559 0.000000000016 -989.023505968 9 9.848461983390e+02 -4.550292723187e+03 1.462113242652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.495917 -18.797024 -18.742326 -14.031188 -14.029956 -9.970204 -9.951103 -9.949607 -9.947529 -9.946769 -9.910893 -9.909543 -9.908100 -9.905521 -9.903965 -6.466395 -4.683579 -4.682153 -4.681570 -0.963882 -0.909171 -0.893889 -0.870554 -0.774332 -0.690623 -0.678703 -0.659801 -0.608245 -0.574366 -0.572302 -0.561210 -0.549596 -0.515276 -0.485516 -0.478674 -0.451322 -0.447433 -0.437141 -0.414916 -0.395931 -0.382843 -0.377446 -0.366311 -0.351613 -0.349688 -0.343473 -0.334503 -0.325132 -0.320159 -0.312899 -0.308343 -0.300037 -0.286085 -0.257474 -0.238377 -0.228210 -0.225869 -0.216725 -0.207718 -0.048840 -0.039573 -0.028278 0.000427 0.022636 0.035030 0.048933 0.052001 0.082808 0.088243 0.095257 0.097792 0.103762 0.116216 0.119583 0.127637 0.134852 0.140499 0.153574 0.165476 0.171404 0.179341 0.182991 0.202508 0.205223 0.207043 0.222471 0.230457 0.237888 0.251176 0.252369 0.265420 0.272566 0.277048 0.283258 0.291510 0.293189 0.307655 0.325111 0.330724 0.340842 0.344096 0.348135 0.354491 0.361293 0.367488 0.375332 0.380993 0.386831 0.389350 0.402414 0.405726 0.413056 0.420773 0.431402 0.443126 0.470921 0.475517 0.484830 0.519777 0.528597 0.538754 0.548750 0.585102 0.598616 0.612491 0.620575 0.625707 0.644992 0.655523 0.672245 0.705726 0.728864 0.753276 0.793318 0.797662 0.817716 0.850229 0.863517 0.892161 0.902632 0.917728 0.923491 0.927109 0.937619 0.969039 1.002495 1.007085 1.030664 1.047440 1.086641 1.097655 1.116151 1.141603 1.180311 1.184803 1.211133 1.217132 1.239709 1.269217 1.318291 1.346102 1.389355 1.478970 1.587126 1.755526 4.698852 4.710501 4.774924 6.265726 22.270066 22.429131 22.444125 22.523017 22.554221 22.569160 22.579157 22.627558 22.664726 22.767001 31.460520 31.481196 41.508691 41.555028 166.631043 106.133019 29.116651 29.118749 22.046528 22.046883 15.957937 15.957972 15.957666 15.957650 15.957342 15.956379 15.956182 15.954922 15.956308 15.954592 15.607344 14.673918 14.670863 14.675129 2.475415 2.057049 1.786223 2.573700 1.559725 1.900765 1.614286 1.852658 1.819076 1.403568 1.414248 1.662024 1.568095 1.567431 1.285575 1.371642 1.026939 1.270911 1.286904 1.504946 1.500930 2.006397 1.193464 1.528848 1.107425 1.095388 1.503999 1.397006 1.533127 1.576647 1.625474 1.566137 1.649133 1.780836 1.984507 2.163121 1.217439 1.804837 1.977165 1.554004 2.573054 1.529099 2.006682 2.405492 2.154583 2.141744 1.667467 1.551736 1.390094 1.498031 1.638899 1.621901 1.462719 1.299882 1.174814 1.488862 1.343700 1.181423 1.284809 2.014246 1.684601 1.647975 1.536721 1.135402 1.065367 1.166254 1.006960 1.318859 1.314153 1.667836 1.661462 1.343223 1.215412 1.169571 1.159641 1.495925 1.330641 1.626307 1.577330 1.844116 2.213484 2.036132 1.947491 1.819934 1.903186 2.016255 1.949073 2.078695 1.971148 1.532696 1.954950 2.082171 1.827705 1.667772 1.896068 2.311989 1.689875 2.027615 1.980342 2.299107 2.312416 2.248426 2.124423 2.214059 2.183380 2.374475 3.245643 1.835257 2.123974 2.150296 2.150203 2.877512 2.474259 2.581674 2.565280 2.634337 2.740985 2.744647 2.819278 2.593309 2.873075 2.795573 2.753494 2.961310 2.879661 2.881673 2.927925 2.935646 2.747023 2.993463 2.642419 2.639915 2.638967 3.131647 2.617859 2.665260 2.769860 2.722570 2.782656 2.824968 3.485006 3.377474 3.783682 2.930076 5.042963 5.376956 11.501334 11.469315 11.515788 25.477497 57.408547 57.410082 57.410609 57.406025 57.405892 57.378174 57.379103 57.392727 57.395320 57.381303 80.072487 80.075623 105.846632 105.841390 431.466094 9.848461983390D+02 PT3504S 2017-12-15T23:21:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O 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 1.237923 -0.559779 -0.573294 -0.430036 -0.416686 -0.386274 -0.377594 -0.387929 -0.387179 0.369750 -0.347239 -0.335098 -0.190930 -0.199721 -0.248834 0.237851 0.273487 0.254268 0.241104 0.236586 0.265978 0.271298 0.239742 0.260031 0.258374 0.231662 0.230730 0.231808 0.00000 -9.97020 -9.95110 -9.94961 -9.94753 -9.94677 -9.91089 -9.90954 -9.90810 -9.90552 -9.90396 -6.46640 -4.68358 -4.68215 -4.68157 -0.96388 -0.90917 -0.89389 -0.87055 -0.77433 -0.69062 -0.67870 -0.65980 -0.60825 -0.57437 -0.57230 -0.56121 -0.54960 -0.51528 -0.48552 -0.47867 -0.45132 -0.44743 -0.43714 -0.41492 -0.39593 -0.38284 -0.37745 -0.36631 -0.35161 -0.34969 -0.34347 -0.33450 -0.32513 -0.32016 -0.31290 -0.30834 -0.30004 -0.28608 -0.25747 -0.23838 -0.22821 -0.22587 -0.21672 -0.20772 -0.04884 -0.03957 -0.02828 0.00043 0.02264 0.03503 0.04893 0.05200 0.08281 0.08824 0.09526 0.09779 0.10376 0.11622 0.11958 0.12764 0.13485 0.14050 0.15357 0.16548 0.17140 0.17934 0.18299 0.20251 0.20522 0.20704 0.22247 0.23046 0.23789 0.25118 0.25237 0.26542 0.27257 0.27705 0.28326 0.29151 0.29319 0.30766 0.32511 0.33072 0.34084 0.34410 0.34814 0.35449 0.36129 0.36749 0.37533 0.38099 0.38683 0.38935 0.40241 0.40573 0.41306 0.42077 0.43140 0.44313 0.47092 0.47552 0.48483 0.51978 0.52860 0.53875 0.54875 0.58510 0.59862 0.61249 0.62058 0.62571 0.64499 0.65552 0.67225 0.70573 0.72886 0.75328 0.79332 0.79766 0.81772 0.85023 0.86352 0.89216 0.90263 0.91773 0.92349 0.92711 0.93762 0.96904 1.00250 1.00708 1.03066 1.04744 1.08664 1.09765 1.11615 1.14160 1.18031 1.18480 1.21113 1.21713 1.23971 1.26922 1.31829 1.34610 1.38935 1.47897 1.58713 1.75553 4.69885 4.71050 4.77492 6.26573 22.27007 22.42913 22.44412 22.52302 22.55422 22.56916 22.57916 22.62756 22.66473 22.76700 31.46052 31.48120 41.50869 41.55503 166.63104 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 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74228 1.22725 0.95484 1.02617 1.03860 0.30130 1.82696 1.83060 1.83104 0.16646 0.16536 0.16474 0.52372 0.56869 0.58278 0.35055 0.27141 0.20527 1.13235 0.85941 0.93060 0.95561 0.97335 1.15385 1.29525 0.26248 0.47185 0.52060 1.13271 0.85905 0.96346 1.01379 1.18289 1.11227 1.01730 0.47724 0.45249 0.38730 1.15973 0.83042 0.85410 0.90723 1.07143 0.90766 0.95723 0.37984 0.13738 0.22458 1.15994 0.83016 0.87256 0.92485 0.94514 0.90993 1.01939 0.23381 0.14536 0.36939 1.17434 0.81432 0.75650 0.59910 0.99260 0.76192 0.87249 0.23271 0.08783 0.07658 1.17434 0.81433 0.75435 0.60477 0.98941 0.75868 0.88008 0.24977 0.08597 0.08264 1.17434 0.81430 0.75454 0.60317 0.88174 0.75998 0.98692 0.08080 0.08651 0.24414 1.17433 0.81431 0.75371 0.60543 0.87954 0.76722 0.98406 0.08033 0.08948 0.23672 1.17449 0.81405 0.77528 0.31309 0.74169 0.86369 0.91073 -0.05071 0.10850 -0.02009 1.17436 0.81412 0.75164 0.54251 0.93216 0.82616 0.86935 0.07066 0.20466 0.16773 1.17437 0.81412 0.75229 0.53933 0.91166 0.83714 0.87208 0.06181 0.22714 0.18875 1.17443 0.81415 0.75659 0.52672 0.90877 0.81890 0.87167 -0.01961 0.20593 0.14721 1.17443 0.81418 0.75735 0.51495 0.91547 0.81536 0.86953 0.03884 0.16585 0.12874 1.17441 0.81420 0.75387 0.52853 0.93408 0.81702 0.85655 0.14673 0.15622 0.07033 0.51344 0.23644 0.50898 0.22287 0.50974 0.22814 0.51341 0.23248 0.51335 0.23130 0.50821 0.22344 0.50908 0.22528 0.51320 0.23055 0.50567 0.19069 0.51180 0.23759 0.51543 0.25566 0.51575 0.25576 0.51565 0.25557 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 P O O 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 1.221969 -0.555354 -0.598494 -0.429624 -0.410520 -0.368392 -0.394342 -0.386437 -0.385132 0.369263 -0.353338 -0.378696 -0.204763 -0.194707 -0.251939 0.250119 0.268145 0.262127 0.254114 0.255343 0.268350 0.265631 0.256254 0.303636 0.250611 0.228908 0.228488 0.228780 0.00000 9.52216667e-02 2.73021951e-01 -9.01301610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2420 0.6940 -2.2909 2.4059 -86.6337 -86.8855 -97.9253 -5.4817 3.1191 3.7657 3.8478 3.5960 -7.4438 -5.4817 3.1191 3.7657 94.7431 26.7558 -59.8347 -2.4806 21.2215 -24.5830 33.8413 17.1125 -28.1141 -25.7642 -3050.4216 -1179.5272 -667.6553 -54.3482 -46.8099 13.7464 -52.4488 -44.9099 -48.3331 -671.1084 -636.4290 -277.4629 -31.6758 -10.1645 -26.5573 0 -989.023506 3.454E-9 2.265E-5 2.8607153,2.6735482,-5.5342634,-4.0755059,2.3189484,2.7997297 C01 [X(C10H13N2O2P1)] 0.0952217 0.273022 -0.9013016 @ 0.000036953 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-0.000000848 0.000013047 -0.000007762 211.0929609999999 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.1,15.4/rA:28P4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4s6;s5;s5s8;s2;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000236643 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.0929609999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.1,15.4/rA:28P4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4s6;s5;s5s8;s2;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3834.inp" -scrdir="/scratch/" chk=000236643-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236643 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 31 16 16 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 30.9737634 15.9949146 15.9949146 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 0 0 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 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| 0.000251 0.000056 0.062780 0.024270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.204286e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.3097850070 184 424 184 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0929609999999 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.1,15.4/rA:28P4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4s6;s5;s5s8;s2;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.769798 0.000000 1.597829 2.841578 0.000000 1.743867 2.732431 2.834120 0.000000 1.783591 2.761700 2.897244 2.734673 0.000000 2.868657 3.071107 4.197113 1.507441 3.509073 0.000000 2.852845 3.183722 3.685997 1.506898 4.130935 1.523302 0.000000 2.815677 4.152800 3.291987 3.644376 1.524743 4.647042 5.138557 0.000000 2.819649 3.594189 3.331509 4.149091 1.524661 5.009645 5.518624 1.514195 0.000000 2.827918 1.421623 3.400876 4.105798 3.568914 4.474664 4.506275 4.824337 3.866238 0.000000 3.309195 2.488324 3.186545 4.797961 4.200841 5.479328 5.217007 5.146076 4.157697 1.415620 0.000000 4.001695 2.404725 4.778195 5.094109 4.370092 5.116981 5.406149 5.700579 4.588057 1.412868 2.465561 0.000000 4.690890 3.757191 4.486798 6.199788 5.380836 6.805718 6.575411 6.244233 5.070528 2.433311 1.413680 2.827701 0.000000 5.202292 3.705639 5.721881 6.431238 5.520019 6.520346 6.723834 6.712706 5.435913 2.436975 2.837930 1.412410 2.444980 0.000000 5.488690 4.237333 5.608800 6.905990 5.953987 7.257617 7.233029 6.953988 5.649093 2.818002 2.459733 2.453566 1.414311 1.415079 0.000000 3.703239 4.094469 5.007976 2.190660 4.010428 1.093925 2.276675 4.953622 5.532443 5.493735 6.515790 6.066723 7.843629 7.478567 8.269588 0.000000 3.023227 2.626104 4.490986 2.237191 3.517197 1.094978 2.248290 4.872808 4.923922 3.914703 5.102826 4.306224 6.327067 5.710091 6.590007 1.857883 0.000000 3.005797 2.844136 3.680361 2.241878 4.507380 2.246883 1.096318 5.640391 5.764055 3.978307 4.629252 4.859316 5.913573 6.091179 6.548167 3.172207 2.528211 0.000000 3.685271 4.239920 4.264043 2.194439 4.928397 2.278673 1.093615 5.732860 6.314129 5.537599 6.134474 6.482412 7.497858 7.780794 8.231419 2.620283 3.174676 1.854859 0.000000 3.688414 4.954710 4.319320 4.175670 2.199649 4.977099 5.676495 1.093328 2.270108 5.700546 6.149223 6.441164 7.225487 7.481605 7.834834 5.060156 5.228240 6.307983 6.203384 0.000000 2.897671 4.482882 2.863012 3.695215 2.254670 4.943659 5.132966 1.096718 2.239926 5.156526 5.245087 6.219883 6.376847 7.200410 7.272804 5.279765 5.336425 5.633666 5.587333 1.858716 0.000000 2.913467 3.601527 2.946062 4.502630 2.260348 5.509936 5.761295 2.239739 1.096636 3.578577 3.503227 4.440461 4.315842 5.109800 5.059094 6.169813 5.422813 5.848213 6.556107 3.166842 2.518951 0.000000 3.693657 4.132670 4.371395 4.921975 2.199462 5.551131 6.262121 2.269996 1.093376 4.257171 4.684052 4.661548 5.411528 5.403635 5.744307 6.006765 5.310177 6.498086 7.111220 2.613744 3.168505 1.856290 0.000000 2.992795 2.739052 2.387456 4.483477 4.115402 5.414516 4.939170 4.855569 4.104835 2.179329 1.094701 3.452082 2.193177 3.932507 3.458037 6.429697 5.256339 4.417874 5.734820 5.920594 4.732014 3.355208 4.841759 0.000000 4.214323 2.591671 5.283728 5.012929 4.398333 4.736400 5.275409 5.829701 4.830288 2.168233 3.446758 1.094314 3.921749 2.193794 3.454576 5.589389 3.785405 4.826139 6.364034 6.427666 6.471994 4.923689 4.787908 4.340036 0.000000 5.347567 4.650255 4.832307 6.894471 6.087232 7.640566 7.274166 6.766659 5.639935 3.425086 2.169368 3.923552 1.095859 3.439709 2.180054 8.680724 7.254377 6.604757 8.121377 7.787377 6.760442 4.743093 6.042742 2.517263 5.017556 0.000000 6.129675 4.574940 6.764461 7.260300 6.301895 7.183052 7.511097 7.518807 6.212212 3.428879 3.933671 2.171869 3.440346 1.095750 2.182018 8.085867 6.277063 6.886002 8.581289 8.202541 8.095826 5.980658 6.025973 5.028216 2.524706 4.348913 0.000000 6.558367 5.332320 6.593370 7.997609 6.969227 8.345586 8.308923 7.899440 6.542211 3.913225 3.450525 3.445621 2.181686 2.181970 1.095224 9.355341 7.657563 7.594122 9.297865 8.769823 8.210245 5.903986 6.563263 4.363582 4.362983 2.514289 2.516471 0.000000 C10H13N2O2P 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 0 211.0929609999999 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.1,15.4/rA:28P4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4s6;s5;s5s8;s2;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8400740 0.3678388 0.3160050 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= 7260 NPrTT= 36399 LenC2= 6690 LenP2D= 21728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.81D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -988.612863542770 -988.187596693473 0.425266849298 -988.683519872031 -0.495923178558 -988.954327349736 -0.270807477705 -989.012909237210 -0.058581887474 -989.020899831329 -0.007990594119 -989.022870415943 -0.001970584614 -989.023286966703 -0.000416550760 -989.023365896026 -0.000078929323 -989.023382609492 -0.000016713466 -989.023389093701 -0.000006484209 -989.023564909176 -0.000175815474 -989.023565285065 -0.000000375889 -989.023565208388 0.000000076677 -989.023565460383 -0.000000251995 -989.023565515134 -0.000000054752 -989.023565516063 -0.000000000929 -989.023565516126 -0.000000000063 -989.023565516139 -0.000000000014 -989.023565516138 0.000000000001 -989.023565516 20 9.848459913768e+02 -4.550292457106e+03 1.462113115206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 2.85D+02 6.59D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 5.71D+01 1.45D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 3.48D-01 6.01D-02. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 9.73D-05 1.03D-03. 62 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 2.49D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 2.32D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 5.60D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.815 -9.386 124.757 0.599 9.196 130.057 308.946 -20.655 199.968 1.574 43.105 284.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1478.800S 2017-12-15T23:31:04.000+01:00 -76.49592 -18.79702 -18.74235 -14.03119 -14.02998 -9.97020 -9.95110 -9.94960 -9.94755 -9.94678 -9.91088 -9.90954 -9.90809 -9.90551 -9.90396 -6.46640 -4.68358 -4.68216 -4.68157 -0.96388 -0.90917 -0.89389 -0.87057 -0.77432 -0.69062 -0.67870 -0.65980 -0.60825 -0.57436 -0.57231 -0.56121 -0.54959 -0.51527 -0.48552 -0.47867 -0.45132 -0.44743 -0.43715 -0.41491 -0.39593 -0.38285 -0.37744 -0.36631 -0.35161 -0.34969 -0.34348 -0.33451 -0.32513 -0.32016 -0.31290 -0.30835 -0.30004 -0.28609 -0.25749 -0.23839 -0.22821 -0.22587 -0.21674 -0.20771 -0.04884 -0.03956 -0.02828 0.00042 0.02263 0.03502 0.04890 0.05200 0.08280 0.08824 0.09526 0.09779 0.10376 0.11621 0.11958 0.12763 0.13485 0.14050 0.15358 0.16548 0.17140 0.17934 0.18299 0.20248 0.20523 0.20702 0.22247 0.23045 0.23789 0.25117 0.25238 0.26542 0.27258 0.27705 0.28326 0.29152 0.29321 0.30766 0.32512 0.33071 0.34083 0.34409 0.34814 0.35448 0.36129 0.36750 0.37530 0.38101 0.38684 0.38937 0.40243 0.40571 0.41306 0.42077 0.43141 0.44311 0.47090 0.47550 0.48484 0.51971 0.52863 0.53874 0.54873 0.58509 0.59861 0.61249 0.62057 0.62570 0.64495 0.65546 0.67228 0.70573 0.72883 0.75323 0.79331 0.79762 0.81769 0.85022 0.86353 0.89213 0.90263 0.91771 0.92345 0.92711 0.93763 0.96905 1.00247 1.00707 1.03064 1.04743 1.08664 1.09766 1.11618 1.14160 1.18031 1.18480 1.21113 1.21711 1.23970 1.26924 1.31829 1.34607 1.38934 1.47897 1.58708 1.75552 4.69884 4.71051 4.77493 6.26572 22.27007 22.42913 22.44412 22.52303 22.55423 22.56917 22.57914 22.62757 22.66474 22.76701 31.46051 31.48119 41.50867 41.55503 166.63104 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 P O O 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 1.221354 -0.555277 -0.598372 -0.429450 -0.410396 -0.368315 -0.394363 -0.386476 -0.385215 0.369432 -0.353476 -0.378682 -0.204698 -0.194728 -0.251960 0.250112 0.268129 0.262151 0.254098 0.255359 0.268383 0.265687 0.256266 0.303682 0.250593 0.228872 0.228504 0.228786 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 P O O N N C C C C C C C C C C 1.221354 -0.555277 -0.598372 -0.429450 -0.410396 0.149926 0.121886 0.137266 0.136739 0.369432 -0.049794 -0.128088 0.024175 0.033775 -0.023174 0.00000 -4.11291897e-02 -4.43130557e-02 -9.44513841e-01 1.86814539e+02 -9.38585735e+00 1.24756989e+02 5.99220225e-01 9.19558965e+00 1.30057500e+02 -0.0019 -0.0015 -0.0011 4.5642 8.2715 13.6376 25.8298 28.6139 48.7060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3795 28.1061 48.5264 61.7992 84.8252 118.2020 140.4538 159.0637 193.3779 233.9963 246.2244 276.2858 311.5416 355.2118 372.8034 411.2071 430.0527 488.2989 518.6498 535.8253 607.5689 625.3938 649.4783 694.3070 764.1497 778.6436 804.4766 809.8554 824.2368 825.7720 840.1694 883.1188 910.2775 914.9836 971.0911 984.8750 989.3946 996.1577 998.9327 1020.6275 1026.5101 1073.9018 1076.7453 1079.9113 1119.3763 1121.1017 1125.2118 1126.7587 1149.0534 1155.1091 1162.9322 1171.5155 1190.8627 1236.4126 1260.2653 1311.2896 1378.7299 1440.1077 1450.1426 1453.7936 1466.2115 1468.5350 1471.9968 1591.4098 1602.2749 3083.5530 3086.9443 3089.4551 3095.8761 3129.0049 3138.7714 3155.3237 3164.0672 3172.8194 3192.8324 3193.6432 3209.1215 3210.7882 4.6451 4.0572 3.2266 3.3175 4.7091 3.3552 3.8598 4.7291 4.1533 4.2266 7.1949 4.5002 6.2495 5.2740 5.0851 2.9485 6.8513 3.9622 8.0456 5.4204 6.7359 9.6573 9.6417 2.2378 1.5528 8.9429 1.0799 1.1061 6.1850 8.4995 1.2685 4.6169 4.4019 1.4585 1.3622 5.0571 1.3695 1.0617 1.1021 2.3841 5.7686 1.2799 1.5247 1.2696 1.3301 1.3142 1.2823 1.2900 1.4034 1.3923 1.4270 1.2705 1.6791 3.2480 3.5884 1.3343 8.2627 2.2838 1.0759 1.0766 1.1697 1.2157 2.0562 6.3945 6.2736 1.0489 1.0500 1.0612 1.0585 1.0849 1.0895 1.0934 1.0965 1.1004 1.1182 1.1190 1.1177 1.1184 0.0018 0.0019 0.0045 0.0075 0.0200 0.0276 0.0449 0.0705 0.0915 0.1364 0.2570 0.2024 0.3574 0.3921 0.4164 0.2937 0.7466 0.5566 1.2751 0.9169 1.4650 2.2254 2.3962 0.6356 0.5342 3.1945 0.4118 0.4274 2.4757 3.4148 0.5276 2.1215 2.1490 0.7194 0.7568 2.8901 0.7899 0.6207 0.6479 1.4632 3.5814 0.8697 1.0415 0.8723 0.9819 0.9732 0.9566 0.9650 1.0917 1.0945 1.1370 1.0274 1.4030 2.9254 3.3579 1.3518 9.2540 2.7906 1.3330 1.3406 1.4816 1.5448 2.6249 9.5416 9.4894 5.8758 5.8949 5.9679 5.9772 6.2583 6.3243 6.4140 6.4679 6.5267 6.7164 6.7245 6.7819 6.7931 1.0120 0.4549 2.0624 3.8863 6.6891 0.2206 2.4397 6.3048 14.0840 4.8675 5.8915 2.9165 1.7696 11.0908 6.2083 0.1044 24.1890 22.4814 47.2127 14.8849 19.1297 89.3575 106.3121 30.0239 88.6565 11.4494 48.4474 23.3858 151.3451 35.2318 5.9248 135.2450 170.7954 33.8860 0.9584 2.0643 1.8240 2.6174 3.2562 35.8254 75.3270 7.6826 10.5095 5.6296 8.0641 7.9848 10.3866 5.4777 0.2381 1.5702 88.2199 59.4558 115.9577 54.1481 83.7402 0.6491 2.2326 8.5393 8.0195 7.2655 4.3582 4.4872 123.2516 28.9318 57.4902 11.0491 16.1618 18.3020 24.2158 0.3220 17.6239 15.5127 14.1510 14.1779 0.7897 1.6924 7.9588 15.1881 15 8 8 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 -0.02 0.05 -0.04 -0.01 0.08 -0.10 -0.08 0.07 -0.06 -0.03 0.00 0.05 0.09 0.03 -0.04 -0.02 -0.04 0.08 -0.10 0.01 0.09 0.17 -0.02 -0.03 0.18 0.08 -0.06 -0.02 0.02 -0.03 -0.02 -0.16 0.05 -0.03 0.12 -0.06 -0.03 -0.24 0.12 -0.04 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