Gaussian 09 GINC-KIMIK2023 CBGUSER 000287274 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.14849999999996 0 1 AuxInfo=1/0/N:10,13,15,12,5,6,14,7,8,11,9,4,3,2,1/E:(5,6)(8,9)/CRV:2.3,3.3,4.3,7.3,10.2,11.3,13.1,14.2/rA:30NN2N1CCCCCC3CC2C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s2s4;s1;s3s4;s9;s12;s2;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10351.inp" -scrdir="/scratch/" chk=000287274.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 000287274 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 12 12 13 13 14 14 15 7 8 10 9 14 11 5 6 9 11 7 16 17 8 18 19 20 21 22 23 12 24 25 26 13 27 15 28 15 29 30 1.5007 1.5002 1.4937 1.3593 1.3586 1.1545 1.5473 1.5502 1.5337 1.4765 1.5347 1.1057 1.1138 1.5361 1.1117 1.1047 1.1128 1.1117 1.1119 1.1126 1.4101 1.102 1.0999 1.1023 1.3962 1.0887 1.3984 1.0905 1.4034 1.0967 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 5 5 5 6 6 9 4 4 4 7 7 16 4 4 4 8 8 18 1 1 1 5 5 20 1 1 1 6 6 22 2 2 4 1 1 1 24 24 25 9 9 13 12 12 15 2 2 15 13 13 14 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 8 10 10 14 6 9 11 9 11 11 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 4 12 12 24 25 26 25 26 26 13 27 27 15 28 28 15 29 29 14 30 30 110.7723 110.2378 110.184 118.4329 108.8231 112.7088 108.8331 108.5317 109.8863 108.0359 111.6952 110.6263 108.7297 110.5109 109.4696 105.6065 111.5956 108.3101 110.9649 109.2668 109.9525 106.5968 109.7581 107.6661 113.0979 109.0133 110.3871 106.7699 109.706 113.1331 107.7386 110.1675 109.1189 106.8443 117.344 122.0241 120.6191 109.0147 115.1081 108.9029 108.409 106.7446 108.3431 118.8403 120.7507 120.4072 119.5287 120.1595 120.3117 122.7807 115.7163 121.5029 118.393 120.9672 120.6397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 3 3 11 11 4 4 21 21 -1 -2 179.2256 estimate D2E/DX2|estimate D2E/DX2 179.7628 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 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 14 14 9 9 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 6 6 11 11 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 4 4 9 9 27 27 12 12 28 28 2 2 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 5 20 21 5 20 21 6 22 23 6 22 23 24 25 26 24 25 26 4 12 15 29 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 2 12 2 12 2 12 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 13 27 13 27 15 28 15 28 14 30 14 30 13 30 13 30 -60.6603 -179.1955 63.0921 177.1213 58.5861 -59.1263 60.6982 -62.7547 179.3733 -177.052 59.4952 -58.3768 -176.8069 61.1627 -60.6959 60.6284 -61.402 176.7394 178.7777 0.0712 0.0142 179.9726 -54.2499 -177.8007 66.6587 -174.6915 61.7577 -53.7828 65.4836 -58.0672 -173.6078 54.2614 -66.0562 177.2649 177.2472 56.9296 -59.7493 -64.8155 174.8669 58.188 15.2435 -166.0308 -105.3651 73.3606 135.5277 -45.7466 57.8622 175.5617 -67.4611 -178.5217 -60.8222 56.1549 -62.6147 55.0847 172.0619 -57.9015 67.2763 -175.7205 61.8532 -172.969 -55.9658 178.5198 -56.3024 60.7008 -0.1747 -179.6925 -178.8396 1.6426 0.191 -179.7516 179.7105 -0.2321 -0.1108 179.9987 179.8318 -0.0587 0.0063 179.8971 -179.9498 -0.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 180 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 30 30 30 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= 36945 LenC2= 6775 LenP2D= 23049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.30D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00454 0.00479 0.00499 0.00757 0.01360 0.01928 0.01949 0.02064 0.02087 0.02091 0.02119 0.02143 0.02218 0.02621 0.03338 0.03898 0.04232 0.04785 0.04942 0.05353 0.05676 0.05794 0.06332 0.06843 0.06992 0.07064 0.07167 0.07895 0.08074 0.08273 0.08637 0.08796 0.09125 0.09278 0.09512 0.12370 0.13525 0.15443 0.15761 0.15991 0.16001 0.16006 0.16018 0.16039 0.16103 0.16269 0.18511 0.20481 0.21888 0.22383 0.24697 0.24795 0.26439 0.27343 0.28119 0.29034 0.30036 0.30964 0.31696 0.32169 0.32260 0.32327 0.32388 0.32418 0.32507 0.33008 0.33102 0.33179 0.33393 0.33457 0.33714 0.34057 0.34757 0.34998 0.35176 0.35504 0.41684 0.44062 0.44880 0.45512 0.51408 0.52619 1.22356 RFO step: Lambda=-7.36286581D-08. 1 2 0.00048498 0.00000013 0.00000062 0.00000062 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 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 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 2.79942 2.79974 2.78899 2.58687 2.57243 2.25568 2.96697 2.96799 2.91791 2.79939 2.90855 2.08949 2.08572 2.90824 2.08596 2.08942 2.09038 2.12031 2.12047 2.09036 2.67573 2.08781 2.11584 2.08786 2.67097 2.06757 2.66860 2.06943 2.67222 2.07150 2.06795 1.94442 1.95814 1.95887 2.06651 1.87829 1.92040 1.90881 1.91866 1.90826 1.92866 1.95361 1.91888 1.85592 1.91902 1.92030 1.89437 1.95269 1.85629 1.91865 1.91952 1.91983 1.89512 1.93976 1.89199 1.94593 1.90036 1.91439 1.86941 1.93898 1.94660 1.89198 1.91370 1.90112 1.86952 1.99599 2.13117 2.15603 1.91402 1.97836 1.91392 1.88519 1.88484 1.88502 2.07545 2.09978 2.10796 2.08065 2.09738 2.10516 2.15062 2.02237 2.11019 2.06198 2.11988 2.10133 3.13023 3.13555 -1.03181 -3.11967 1.10994 3.03845 0.95059 -1.10298 1.03346 -1.10732 3.12178 -3.03720 1.10521 -0.94888 -3.07391 1.10099 -1.00700 1.00415 -1.10413 3.07106 3.14106 0.00158 -0.00024 3.14096 -0.92508 -3.06327 1.17244 -3.01542 1.12958 -0.91789 1.14620 -0.99199 -3.03946 0.92660 -1.16969 3.06504 3.01804 0.92175 -1.12671 -1.14504 3.04186 0.99341 1.01590 -2.12784 -1.04974 2.08971 3.12558 -0.01816 0.99536 3.07823 -1.16448 3.13347 -1.06685 0.97363 -1.06415 1.01872 3.05919 -0.99837 1.16129 -3.08124 1.06054 -3.06298 -1.02233 -3.13614 -0.97647 1.06418 -0.00160 3.14117 -3.14089 0.00189 0.00027 -3.14092 3.14067 -0.00052 0.00098 -3.14077 -3.14102 0.00042 -0.00103 3.14071 3.14097 -0.00047 -0.00002 -0.00005 -0.00004 -0.00006 0.00006 -0.00003 0.00005 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00000 0.00002 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00010 0.00000 0.00012 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 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0.00003 0.00010 0.00004 -0.00001 -0.00001 0.00003 0.00006 0.00001 0.00010 -0.00001 0.00008 -0.00001 0.00002 0.00001 0.00011 0.00000 -0.00003 -0.00001 0.00002 -0.00013 -0.00001 -0.00002 -0.00004 0.00003 -0.00008 -0.00001 0.00015 -0.00002 -0.00007 -0.00003 -0.00010 -0.00014 0.00010 0.00007 0.00010 0.00001 0.00010 0.00009 -0.00004 -0.00013 -0.00001 0.00001 -0.00016 0.00002 0.00014 0.00007 -0.00009 -0.00005 0.00010 -0.00006 0.00003 0.00005 -0.00008 -0.00003 0.00009 -0.00006 -0.00009 0.00008 -0.00009 -0.00006 0.00019 -0.00002 -0.00003 -0.00005 0.00008 -0.00007 0.00003 0.00005 -0.00003 0.00002 0.00000 0.00007 0.00011 -0.00018 0.00009 0.00004 -0.00034 -0.00042 -0.00023 -0.00020 -0.00028 -0.00009 0.00035 0.00027 0.00034 0.00022 0.00014 0.00022 -0.00006 0.00002 0.00006 0.00013 0.00022 0.00025 0.00002 0.00037 -0.00054 0.00027 0.00026 0.00022 0.00023 0.00010 0.00007 0.00008 0.00024 0.00021 0.00022 -0.00020 -0.00021 -0.00029 -0.00019 -0.00019 -0.00028 -0.00019 -0.00020 -0.00029 0.00014 -0.00022 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0.00003 -0.00002 0.00002 0.00000 0.00006 0.00011 -0.00017 -0.00003 0.00013 -0.00032 -0.00040 -0.00019 -0.00023 -0.00031 -0.00010 0.00037 0.00026 0.00035 0.00030 0.00019 0.00028 -0.00010 -0.00003 0.00002 0.00007 0.00014 0.00019 0.00016 0.00020 -0.00059 0.00044 0.00032 0.00029 0.00033 0.00030 0.00027 0.00031 0.00029 0.00026 0.00030 -0.00022 -0.00025 -0.00031 -0.00028 -0.00031 -0.00038 -0.00021 -0.00023 -0.00030 -0.00040 -0.00044 -0.00038 -0.00042 -0.00042 -0.00046 -0.00005 -0.00016 -0.00016 -0.00014 -0.00026 -0.00025 0.00008 -0.00003 -0.00003 -0.00018 -0.00004 -0.00008 -0.00010 0.00004 0.00000 -0.00017 -0.00003 -0.00007 0.00022 -0.00008 0.00027 -0.00004 -0.00028 -0.00035 0.00003 -0.00005 -0.00007 -0.00025 0.00001 -0.00018 0.00052 0.00070 -0.00055 -0.00037 2.79935 2.79954 2.78885 2.58673 2.57255 2.25569 2.96723 2.96796 2.91790 2.79928 2.90853 2.08947 2.08574 2.90836 2.08599 2.08941 2.09037 2.12035 2.12052 2.09036 2.67585 2.08781 2.11592 2.08784 2.67099 2.06758 2.66870 2.06943 2.67218 2.07149 2.06797 1.94427 1.95817 1.95887 2.06649 1.87829 1.92033 1.90881 1.91871 1.90824 1.92871 1.95362 1.91875 1.85576 1.91911 1.92039 1.89447 1.95270 1.85636 1.91869 1.91950 1.91973 1.89512 1.93979 1.89180 1.94597 1.90051 1.91445 1.86931 1.93894 1.94671 1.89190 1.91375 1.90116 1.86943 1.99592 2.13123 2.15604 1.91395 1.97846 1.91384 1.88512 1.88501 1.88497 2.07543 2.09973 2.10803 2.08058 2.09741 2.10519 2.15060 2.02240 2.11019 2.06204 2.11999 2.10116 3.13020 3.13567 -1.03213 -3.12008 1.10975 3.03822 0.95027 -1.10308 1.03383 -1.10706 3.12213 -3.03690 1.10539 -0.94860 -3.07401 1.10096 -1.00698 1.00422 -1.10399 3.07125 3.14122 0.00179 -0.00083 3.14140 -0.92477 -3.06298 1.17277 -3.01512 1.12985 -0.91758 1.14649 -0.99173 -3.03916 0.92638 -1.16994 3.06473 3.01776 0.92144 -1.12708 -1.14524 3.04162 0.99311 1.01550 -2.12829 -1.05012 2.08928 3.12517 -0.01862 0.99532 3.07807 -1.16464 3.13333 -1.06711 0.97338 -1.06407 1.01868 3.05917 -0.99855 1.16126 -3.08132 1.06043 -3.06294 -1.02233 -3.13631 -0.97650 1.06411 -0.00138 3.14109 -3.14062 0.00185 -0.00001 -3.14128 3.14070 -0.00057 0.00091 -3.14102 -3.14101 0.00024 -0.00051 3.14141 3.14042 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.002057 0.000485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108751e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 12 12 13 13 14 14 15 7 8 10 9 14 11 5 6 9 11 7 16 17 8 18 19 20 21 22 23 12 24 25 26 13 27 15 28 15 29 30 1.4814 1.4816 1.4759 1.3689 1.3613 1.1937 1.5701 1.5706 1.5441 1.4814 1.5391 1.1057 1.1037 1.539 1.1038 1.1057 1.1062 1.122 1.1221 1.1062 1.4159 1.1048 1.1197 1.1048 1.4134 1.0941 1.4122 1.0951 1.4141 1.0962 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 5 5 5 6 6 9 4 4 4 7 7 16 4 4 4 8 8 18 1 1 1 5 5 20 1 1 1 6 6 22 2 2 4 1 1 1 24 24 25 9 9 13 12 12 15 2 2 15 13 13 14 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 8 10 10 14 6 9 11 9 11 11 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 4 12 12 24 25 26 25 26 26 13 27 27 15 28 28 15 29 29 14 30 30 111.4068 112.1932 112.2352 118.4022 107.6181 110.0311 109.3667 109.9313 109.3353 110.5043 111.9334 109.9435 106.3362 109.9518 110.0251 108.5395 111.8808 106.3579 109.9307 109.9806 109.9984 108.5823 111.1402 108.4029 111.4937 108.8826 109.6863 107.1091 111.0954 111.5318 108.4027 109.6468 108.9259 107.1154 114.3619 122.1068 123.5312 109.6652 113.3515 109.6598 108.0132 107.9931 108.0035 118.9143 120.3086 120.777 119.2123 120.1708 120.6168 123.2217 115.8734 120.9049 118.1426 121.4604 120.3971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 3 11 4 21 -1 179.349 -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 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 14 14 9 9 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 6 6 11 11 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 4 4 9 9 27 27 12 12 28 28 2 2 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 5 20 21 5 20 21 6 22 23 6 22 23 24 25 26 24 25 26 4 12 15 29 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 2 12 2 12 2 12 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 13 27 13 27 15 28 15 28 14 30 14 30 13 30 13 -59.1183 -178.7441 63.5951 174.0905 54.4646 -63.1961 59.2129 -63.4446 178.8648 -174.0188 63.3237 -54.3668 -176.1222 63.0824 -57.6968 57.5336 -63.2618 175.959 179.9695 0.0907 -0.0138 179.9638 -53.0034 -175.5126 67.176 -172.7707 64.7201 -52.5914 65.6724 -56.8369 -174.1483 53.0902 -67.0185 175.6138 172.9209 52.8122 -64.5555 -65.6057 174.2856 56.9179 58.2067 -121.9165 -60.1454 119.7314 179.0828 -1.0404 57.0301 176.3696 -66.7197 179.5345 -61.126 55.7848 -60.9714 58.3681 175.2789 -57.2025 66.5373 -176.542 60.7642 -175.4961 -58.5753 -179.6875 -55.9477 60.973 -0.0919 179.9757 -179.9595 0.1082 0.0154 -179.9616 179.9474 -0.0296 0.0559 -179.953 -179.9672 0.0239 -0.0592 179.9496 179.9643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14849999999996 AuxInfo=1/0/N:10,13,15,12,5,6,14,7,8,11,9,4,3,2,1/E:(5,6)(8,9)/CRV:2.3,3.3,4.3,7.3,10.2,11.3,13.1,14.2/rA:30NN2N1CCCCCC3CC2C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s2s4;s1;s3s4;s9;s12;s2;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818868 0.000000 4.383371 4.573428 0.000000 2.955397 2.472857 2.630996 0.000000 2.482850 2.785988 3.451393 1.547317 0.000000 2.482841 3.403715 3.476393 1.550224 2.518977 0.000000 1.500728 4.294759 3.740680 2.550501 1.534673 2.928947 0.000000 1.500204 4.712216 3.762311 2.552622 2.928957 1.536145 2.469764 0.000000 4.336001 1.359320 3.437962 1.533658 2.564862 2.503315 3.921564 3.883244 0.000000 1.493679 6.297671 5.272759 4.353588 3.811271 3.811219 2.456437 2.455202 5.793913 0.000000 3.600313 3.561957 1.154548 1.476513 2.459532 2.477996 3.007855 3.022127 2.436065 4.721464 0.000000 5.388570 2.422569 3.602688 2.557990 3.871614 3.184972 5.099449 4.610880 1.410068 6.790367 2.899054 0.000000 6.636132 2.805249 4.864420 3.830371 4.968109 4.428773 6.321076 5.915905 2.415971 8.076830 4.235934 1.396183 0.000000 6.140841 1.358555 5.578674 3.726241 4.135419 4.543275 5.650659 5.951129 2.334946 7.626620 4.669173 2.753894 2.406496 0.000000 6.969452 2.424788 5.740925 4.298813 5.085192 5.002566 6.564768 6.503423 2.765627 8.456626 4.982718 2.414396 1.398380 1.403361 0.000000 3.448727 2.861860 3.504953 2.195941 1.105704 3.492486 2.183331 3.940725 2.842912 4.629728 2.705325 4.100919 5.068797 4.092538 5.075680 0.000000 2.748983 2.520709 4.482258 2.177535 1.113843 2.797139 2.176089 3.346129 2.754263 4.108773 3.415793 4.148691 5.058214 3.799074 4.927126 1.768018 0.000000 2.738651 3.208715 4.498231 2.173026 2.785344 1.111741 3.333319 2.173187 2.692763 4.099910 3.424809 3.493256 4.512349 4.253921 4.840641 3.798478 2.601363 0.000000 3.443307 3.855767 3.545341 2.202028 3.493378 1.104669 3.937650 2.176731 2.754322 4.622262 2.733721 2.913624 4.124187 4.792015 4.942003 4.358583 3.812060 1.777031 0.000000 2.122277 4.833075 4.702071 3.505269 2.169390 3.919564 1.112787 3.418367 4.723195 2.661933 4.018949 5.998180 7.133992 6.149561 7.209409 2.517245 2.467962 4.128030 4.973956 0.000000 2.190246 4.873814 3.148019 2.867785 2.186293 3.389984 1.111733 2.794732 4.302287 2.749351 2.740952 5.312895 6.599805 6.209883 6.995799 2.507899 3.100859 4.060993 4.226108 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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 0 186.14849999999996 AuxInfo=1/0/N:10,13,15,12,5,6,14,7,8,11,9,4,3,2,1/E:(5,6)(8,9)/CRV:2.3,3.3,4.3,7.3,10.2,11.3,13.1,14.2/rA:30NN2N1CCCCCC3CC2C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s2s4;s1;s3s4;s9;s12;s2;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.608920 0.000000 4.433006 4.837781 0.000000 2.985778 2.449887 2.674975 0.000000 2.491600 2.965958 3.518775 1.570052 0.000000 2.490935 2.982221 3.518733 1.570592 2.534668 0.000000 1.481390 4.354403 3.815979 2.576681 1.539136 2.927996 0.000000 1.481557 4.365446 3.813682 2.576198 2.927945 1.538974 2.447786 0.000000 4.354584 1.368910 3.532350 1.544091 2.551484 2.550373 3.924523 3.923355 0.000000 1.475871 6.076416 5.369523 4.391559 3.815688 3.815521 2.454467 2.455210 5.812817 0.000000 3.625167 3.720879 1.193657 1.481372 2.490398 2.490362 3.049129 3.047229 2.486184 4.783106 0.000000 5.584201 2.437046 3.533432 2.608548 3.689520 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3.634658 4.705313 4.463036 5.063108 4.367071 3.788282 1.794113 0.000000 2.110167 4.956378 4.766104 3.525253 2.166698 3.918650 1.106181 3.394479 4.707972 2.646656 4.050227 5.832481 6.975458 6.209165 7.146554 2.509614 2.491653 4.113166 4.967066 0.000000 2.161358 5.022019 3.202287 2.879038 2.188923 3.375864 1.122021 2.762683 4.313177 2.770030 2.765872 5.191680 6.517950 6.326395 7.017575 2.495159 3.105205 4.034328 4.196851 1.792441 0.000000 2.162043 5.030156 3.196866 2.876165 3.373372 2.188329 2.762108 1.122103 4.309581 2.772565 2.760907 5.175925 6.504969 6.332306 7.014387 4.192713 4.034525 3.104616 2.496167 3.763870 2.603091 0.000000 2.110302 4.974749 4.762656 3.525511 3.919659 2.167109 3.394449 1.106170 4.707591 2.646834 4.047922 5.814828 6.961201 6.224189 7.146984 4.967217 4.117854 2.492894 2.509789 4.207379 3.763482 1.792571 0.000000 2.120444 6.487174 6.073526 4.983780 4.605074 4.082692 3.406777 2.689096 6.333779 1.104823 5.461152 7.555783 8.749654 7.794311 8.863295 5.520645 4.745171 4.234129 4.761133 3.646097 3.786377 3.114028 2.401904 0.000000 2.177566 6.686031 5.079550 4.695787 4.242328 4.243877 2.794292 2.796565 6.209820 1.119653 4.736942 7.255320 8.577407 8.046275 8.937224 4.919524 4.760320 4.759390 4.923190 3.074818 2.641913 2.646517 3.076787 1.799811 0.000000 2.120392 6.480917 6.075891 4.984079 4.083517 4.604194 2.689419 3.407243 6.334055 1.104845 5.462780 7.561942 8.754688 7.788861 8.863030 4.761698 4.236378 4.740501 5.520648 2.402796 3.113021 3.789179 3.645627 1.787581 1.799718 0.000000 5.772432 3.419636 2.815795 2.841756 3.986475 3.960822 5.146368 5.125769 2.183022 7.096230 2.486742 1.094112 2.185734 3.862689 3.436403 3.865459 4.528469 4.507573 3.819022 6.005764 5.066537 5.041456 5.976158 7.703622 7.181831 7.714060 0.000000 7.742940 3.923050 5.338117 4.782592 5.752780 5.734715 7.162615 7.147703 3.434145 9.172048 4.913011 2.180087 1.095095 3.427275 2.183720 5.559490 5.900489 5.885104 5.525895 7.889236 7.308171 7.289885 7.867178 9.702996 9.432884 9.710939 2.523651 0.000000 6.394373 2.087354 6.849131 4.536780 4.852384 4.871124 6.220869 6.235726 3.316918 7.808404 5.774702 3.864429 3.429854 1.096188 2.189418 5.121914 4.150780 4.174444 5.150671 6.638246 6.996974 7.009164 6.664124 8.106978 8.548515 8.097331 4.957701 4.353555 0.000000 7.999146 3.420696 6.969249 5.420493 6.093165 6.093079 7.596114 7.595994 3.880861 9.473616 6.177084 3.441196 2.191981 2.182458 1.094313 6.065687 5.765768 5.767946 6.063763 8.153757 8.092193 8.089675 8.155288 9.879848 10.009232 9.879116 4.360684 2.541035 2.530810 0.000000 1.2894440 0.3698362 0.3248472 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 36945 LenC2= 6765 LenP2D= 22984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.23D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -629.420086172810 -629.494874866223 -0.074788693414 -629.561170999339 -0.066296133116 -629.077438159282 0.483732840057 -629.574737166947 -0.497299007665 -629.629312495010 -0.054575328062 -629.629771153994 -0.000458658985 -629.629874223931 -0.000103069936 -629.629884274553 -0.000010050623 -629.629918930059 -0.000034655505 -629.629918195363 0.000000734695 -629.629919278999 -0.000001083636 -629.629919259078 0.000000019921 -629.629919312883 -0.000000053805 -629.629919316348 -0.000000003465 -629.629919316487 -0.000000000139 -629.629919316493 -0.000000000006 -629.629919316 17 6.267607811591e+02 -3.391393260227e+03 1.170901673746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.98765884e-01 -5.94795586e-01 -7.92805267e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008390548 0.015416924 0.003692410 -0.004157927 -0.003596960 0.002639308 -0.013094824 0.083975961 0.025324826 0.003385809 -0.000437962 0.003115350 0.000259289 -0.012640236 0.005564252 -0.003295574 -0.004037715 -0.010787091 -0.000369644 -0.010696128 -0.003309150 -0.001726833 -0.012352716 -0.003211650 0.001015098 -0.001884164 0.003439397 0.006922965 -0.015056350 -0.004066411 0.010649535 -0.077718392 -0.024998692 -0.004817722 0.002664225 -0.001250501 0.006002881 0.008148217 -0.006031549 -0.000317279 -0.005592020 0.002114246 0.006718563 -0.006459582 0.002332223 0.000047511 0.001869361 -0.000663632 -0.000833270 0.007505549 -0.000938629 -0.001162634 0.002674677 0.003515921 0.000397501 0.002175213 0.000493838 0.001724018 0.002449234 -0.002758562 -0.002004419 0.004766744 -0.001378315 -0.001447336 0.003500885 0.003359982 0.001328661 0.000530597 0.003370492 -0.000508796 0.000651193 -0.002475787 -0.000785400 0.009975800 0.002851511 -0.000478317 -0.000575107 0.002236316 -0.002249459 0.003733153 -0.000759015 0.001910777 0.002156661 -0.001398488 0.000448700 0.000548621 -0.000313729 0.004828673 -0.001695682 0.000291132 0.083975961 0.013583123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.638132048407 -629.638167189374 -0.000035140966 -629.638166255021 0.000000934353 -629.638167830929 -0.000001575909 -629.638167905216 -0.000000074287 -629.638167938001 -0.000000032785 -629.638167941425 -0.000000003424 -629.638167941656 -0.000000000231 -629.638167941677 -0.000000000021 -629.638167941685 -0.000000000008 -629.638167942 10 6.263879970834e+02 -3.380954282350e+03 1.165913209064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.014064 -14.010305 -13.988429 -9.962690 -9.960399 -9.949136 -9.946183 -9.936084 -9.928187 -9.926609 -9.920027 -9.919861 -9.909536 -9.905294 -9.904825 -0.881473 -0.845883 -0.835788 -0.763877 -0.742512 -0.699383 -0.688029 -0.642082 -0.591860 -0.582439 -0.572918 -0.560088 -0.519540 -0.484073 -0.452254 -0.441939 -0.432062 -0.416329 -0.408216 -0.407730 -0.403105 -0.384896 -0.368279 -0.365310 -0.355858 -0.351061 -0.340816 -0.326799 -0.320941 -0.314269 -0.302300 -0.300409 -0.296238 -0.285225 -0.280260 -0.268351 -0.244964 -0.215436 -0.163138 -0.074481 -0.060349 -0.015406 -0.010169 0.066888 0.069036 0.075480 0.095625 0.099581 0.106974 0.119203 0.122524 0.128464 0.129498 0.135994 0.141408 0.149861 0.154774 0.158663 0.171653 0.174733 0.180760 0.184226 0.187958 0.195983 0.197725 0.202287 0.224880 0.225407 0.231688 0.236847 0.241145 0.255383 0.265095 0.265969 0.285499 0.291103 0.303010 0.305348 0.326244 0.330545 0.331756 0.338190 0.339281 0.349784 0.354005 0.358860 0.369300 0.372533 0.377171 0.380349 0.397614 0.405395 0.413368 0.414326 0.453965 0.461106 0.467735 0.475546 0.476542 0.497519 0.517782 0.534782 0.554372 0.567282 0.575770 0.578756 0.587845 0.591344 0.599403 0.627375 0.649333 0.681401 0.706556 0.720028 0.721151 0.725287 0.809660 0.817033 0.849366 0.854190 0.871423 0.880463 0.896418 0.940140 0.943844 0.955775 0.959744 1.009986 1.015562 1.030555 1.043533 1.064650 1.065352 1.076782 1.112769 1.147265 1.161427 1.177489 1.190048 1.206763 1.223176 1.265485 1.274920 1.291580 1.375434 1.401529 1.448005 1.482179 1.512662 1.565896 22.346275 22.470056 22.513599 22.556466 22.585323 22.585921 22.604438 22.626064 22.663149 22.677808 22.705002 22.740861 31.502836 31.538910 31.551983 22.047592 22.045263 22.049341 15.954468 15.957426 15.955507 15.947300 15.955661 15.955259 15.953678 15.957942 15.957986 15.957466 15.956410 15.956411 1.807625 1.773139 2.113452 1.559365 1.712144 1.628203 1.432324 1.533048 1.498332 1.596934 1.393252 1.596703 1.337297 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2.997620 3.009009 2.921831 3.143692 3.170208 2.697527 2.704476 2.570458 2.942855 2.851896 2.624715 2.613687 2.680935 2.623511 2.676530 2.601517 2.667499 3.218361 2.793807 2.737857 3.388505 3.649313 3.109543 2.877142 4.071739 4.041440 57.407523 57.411505 57.404292 57.396323 57.413383 57.405685 57.401148 57.401293 57.384209 57.389893 57.392059 57.386843 80.059402 80.073283 80.069265 6.263879970834D+02 PT2525.100S 2018-04-15T13:52:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.062144 -0.007405 0.022630 0.307466 -0.472267 -0.468864 -0.429308 -0.410913 0.056661 -0.624962 -0.295100 -0.285889 -0.207115 -0.378486 -0.174065 0.219878 0.252343 0.240257 0.217623 0.218157 0.215891 0.212160 0.217527 0.225047 0.202388 0.226531 0.255937 0.243411 0.244979 0.237628 0.00000 -9.94914 -9.94618 -9.93608 -9.92819 -9.92661 -9.92003 -9.91986 -9.90954 -9.90529 -9.90483 -0.88147 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|29 H 1S|2S|30 H 1S|2S 1.15940 0.83089 0.83363 0.73599 0.92753 1.18426 0.89891 0.08028 0.35419 0.04143 1.15973 0.83029 0.88446 0.75235 1.05773 1.04194 0.83164 0.10347 0.08883 0.28512 1.16042 0.82962 0.95005 0.75755 0.82733 1.05701 0.82960 0.21949 0.16113 0.22598 1.17434 0.81379 0.72856 0.56965 0.88412 0.81590 0.90030 -0.05331 -0.06778 -0.03678 1.17430 0.81411 0.72398 0.66674 0.86751 0.92150 0.86988 0.06884 0.19911 0.15367 1.17430 0.81411 0.72413 0.66648 0.86616 0.93878 0.85337 0.06730 0.21568 0.13892 1.17433 0.81419 0.72969 0.64352 0.87430 0.92337 0.83479 0.08071 0.22998 0.10298 1.17433 0.81419 0.72974 0.64340 0.87603 0.90139 0.85497 0.08265 0.20579 0.12462 1.17443 0.81382 0.76273 0.42506 0.90871 0.87281 0.76475 -0.07544 0.00360 0.23842 1.17429 0.81431 0.73544 0.68281 0.79143 0.93597 0.94918 0.08494 0.21797 0.22911 1.17466 0.81354 0.78509 0.38275 0.77967 0.94732 0.77248 0.25790 0.12572 0.24251 1.17437 0.81399 0.75210 0.56298 0.91452 0.94920 0.75785 -0.03166 0.20124 0.23284 1.17444 0.81411 0.75987 0.51720 0.93474 0.93170 0.72856 0.06925 0.02369 0.23090 1.17443 0.81416 0.77054 0.49807 0.86942 0.96267 0.74862 0.14371 0.17381 0.21827 1.17440 0.81416 0.75641 0.51663 0.94122 0.91355 0.75699 0.12656 -0.06023 0.24175 0.51227 0.27507 0.50713 0.23164 0.50728 0.23276 0.51229 0.27483 0.51547 0.26661 0.50986 0.28530 0.50978 0.28539 0.51546 0.26664 0.51318 0.26322 0.50848 0.30004 0.51316 0.26311 0.51148 0.22383 0.51443 0.24382 0.51632 0.23980 0.51311 0.25243 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.046509 -0.035554 -0.018190 0.271221 -0.459638 -0.459234 -0.407858 -0.407093 0.111112 -0.615438 -0.281642 -0.327403 -0.184459 -0.373701 -0.181425 0.212661 0.261233 0.259963 0.212874 0.217913 0.204844 0.204823 0.217900 0.223608 0.191483 0.223725 0.264696 0.241753 0.243880 0.234455 0.00000 7.18523331e-01 -7.23006731e-01 -9.43242035e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8263 -1.8377 -0.2397 2.6019 -70.5650 -102.3553 -87.8008 2.8479 -0.2058 -1.3558 16.3421 -15.4483 -0.8938 2.8479 -0.2058 -1.3558 74.8157 -42.9831 31.8637 42.5213 -8.3968 6.6541 -4.3408 -2.8061 8.3026 4.0472 -3115.2624 -1003.1746 -396.8693 -10.1456 2.6207 -2.3148 -30.2728 24.0639 -21.7389 -692.1067 -671.6404 -213.4405 -1.6811 -1.0043 5.9043 0 -629.6381679 5.323E-9 2.883E-5 12.1499374,-11.4854325,-0.6645049,2.1173105,-0.1529732,-1.0080109 C01 [X(C12H15N3)] 0.7185233 -0.7230067 -0.0943242 @ -0.000019317 -0.000025971 -0.000025865 -0.000082698 0.000076291 -0.000007930 0.000003713 -0.000024418 -0.000004589 0.000026660 0.000058889 -0.000077292 -0.000048333 -0.000034290 0.000073072 0.000046761 0.000005103 0.000040788 0.000035230 0.000016061 -0.000028511 -0.000035424 -0.000006030 0.000058528 -0.000008384 -0.000087489 -0.000013803 0.000037683 -0.000014396 -0.000003968 -0.000001615 -0.000009804 -0.000010211 0.000029248 0.000039586 0.000020713 0.000007517 0.000039754 -0.000001624 0.000074456 -0.000030088 0.000067177 -0.000017647 -0.000013967 -0.000000413 0.000005003 0.000011535 -0.000014707 0.000009329 -0.000004580 -0.000009032 0.000003416 -0.000012598 -0.000005968 -0.000007966 -0.000005678 -0.000002391 -0.000025280 0.000003404 -0.000014247 -0.000010049 0.000002957 0.000006354 -0.000006907 0.000007542 -0.000014998 -0.000011824 -0.000005796 0.000001561 0.000009094 0.000006571 -0.000011385 -0.000018106 0.000011398 -0.000004527 0.000012117 0.000008302 0.000007155 -0.000009326 0.000000574 -0.000005669 0.000000454 0.000001230 -0.000000556 -0.000000230 0.000004951 -0.000012915 0.000002425 -0.000019044 -0.000004746 186.14849999999996 AuxInfo=1/0/N:10,13,15,12,5,6,14,7,8,11,9,4,3,2,1/E:(5,6)(8,9)/CRV:2.3,3.3,4.3,7.3,10.2,11.3,13.1,14.2/rA:30NN2N1CCCCCC3CC2C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s2s4;s1;s3s4;s9;s12;s2;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000287274 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:10,13,15,12,5,6,14,7,8,11,9,4,3,2,1/E:(5,6)(8,9)/CRV:2.3,3.3,4.3,7.3,10.2,11.3,13.1,14.2/rA:30NN2N1CCCCCC3CC2C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s2s4;s1;s3s4;s9;s12;s2;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11089.inp" -scrdir="/scratch/" chk=000287274-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 000287274 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000156 0.000044 0.053336 0.013360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.455147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 959.0149120793 180 420 180 54 54 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 30 30 30 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 0 186.14849999999996 AuxInfo=1/0/N:10,13,15,12,5,6,14,7,8,11,9,4,3,2,1/E:(5,6)(8,9)/CRV:2.3,3.3,4.3,7.3,10.2,11.3,13.1,14.2/rA:30NN2N1CCCCCC3CC2C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s2s4;s1;s3s4;s9;s12;s2;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.608919 0.000000 4.433005 4.837781 0.000000 2.985777 2.449888 2.674975 0.000000 2.491599 2.965957 3.518775 1.570052 0.000000 2.490934 2.982221 3.518733 1.570592 2.534668 0.000000 1.481390 4.354402 3.815980 2.576681 1.539136 2.927995 0.000000 1.481557 4.365446 3.813682 2.576197 2.927945 1.538974 2.447786 0.000000 4.354584 1.368910 3.532350 1.544092 2.551485 2.550373 3.924523 3.923355 0.000000 1.475871 6.076416 5.369524 4.391559 3.815688 3.815521 2.454468 2.455211 5.812817 0.000000 3.625166 3.720880 1.193656 1.481373 2.490398 2.490362 3.049129 3.047229 2.486185 4.783107 0.000000 5.584201 2.437047 3.533431 2.608548 3.689519 3.672983 5.032161 5.019516 1.415937 7.000020 2.852764 0.000000 6.788316 2.827968 4.900832 3.884360 4.820408 4.807729 6.261737 6.251633 2.436778 8.239704 4.266117 1.413415 0.000000 5.956681 1.361273 5.855462 3.717682 4.234283 4.245499 5.675108 5.683525 2.345147 7.417637 4.831098 2.768982 2.424371 0.000000 6.955635 2.441713 5.933107 4.328292 5.051200 5.050345 6.543467 6.542694 2.787232 8.431500 5.100814 2.437252 1.412162 1.414079 0.000000 3.444893 3.364047 3.549887 2.207250 1.105712 3.506034 2.180132 3.929386 2.833388 4.625073 2.718507 3.664566 4.729063 4.446417 5.066301 0.000000 2.757354 2.536254 4.521849 2.158259 1.103715 2.771768 2.179575 3.316364 2.676686 4.096294 3.412496 3.976513 4.879411 3.744727 4.792929 1.793558 0.000000 2.754220 2.557021 4.522276 2.159110 2.770809 1.103840 3.313694 2.178958 2.677327 4.093517 3.412941 3.963091 4.869086 3.759410 4.794263 3.788251 2.549335 0.000000 3.444814 3.387136 3.550503 2.207535 3.505851 1.105675 3.930270 2.180558 2.830389 4.625912 2.718806 3.634658 4.705313 4.463036 5.063108 4.367071 3.788282 1.794113 0.000000 2.110168 4.956377 4.766104 3.525253 2.166698 3.918649 1.106181 3.394479 4.707972 2.646656 4.050227 5.832481 6.975458 6.209165 7.146554 2.509614 2.491653 4.113166 4.967067 0.000000 2.161358 5.022019 3.202287 2.879038 2.188924 3.375865 1.122022 2.762684 4.313179 2.770031 2.765873 5.191680 6.517951 6.326396 7.017575 2.495159 3.105206 4.034328 4.196852 1.792441 0.000000 2.162043 5.030156 3.196866 2.876165 3.373372 2.188330 2.762108 1.122103 4.309581 2.772565 2.760907 5.175925 6.504970 6.332306 7.014387 4.192713 4.034525 3.104616 2.496168 3.763871 2.603092 0.000000 2.110302 4.974750 4.762656 3.525511 3.919659 2.167109 3.394449 1.106171 4.707592 2.646834 4.047923 5.814828 6.961202 6.224189 7.146984 4.967217 4.117855 2.492895 2.509789 4.207379 3.763483 1.792571 0.000000 2.120444 6.487173 6.073527 4.983780 4.605074 4.082692 3.406777 2.689097 6.333779 1.104823 5.461152 7.555782 8.749655 7.794311 8.863295 5.520645 4.745170 4.234130 4.761134 3.646097 3.786377 3.114027 2.401905 0.000000 2.177567 6.686031 5.079551 4.695787 4.242329 4.243878 2.794293 2.796566 6.209821 1.119654 4.736942 7.255320 8.577408 8.046276 8.937224 4.919524 4.760320 4.759391 4.923191 3.074819 2.641913 2.646517 3.076788 1.799811 0.000000 2.120393 6.480916 6.075890 4.984078 4.083516 4.604193 2.689419 3.407244 6.334055 1.104845 5.462779 7.561942 8.754688 7.788861 8.863029 4.761697 4.236377 4.740501 5.520648 2.402795 3.113021 3.789178 3.645628 1.787581 1.799719 0.000000 5.772431 3.419636 2.815795 2.841756 3.986475 3.960822 5.146368 5.125769 2.183022 7.096230 2.486742 1.094111 2.185734 3.862689 3.436402 3.865458 4.528468 4.507573 3.819022 6.005764 5.066537 5.041456 5.976158 7.703622 7.181831 7.714059 0.000000 7.742939 3.923050 5.338116 4.782592 5.752780 5.734715 7.162615 7.147702 3.434145 9.172048 4.913011 2.180088 1.095095 3.427275 2.183720 5.559490 5.900489 5.885104 5.525894 7.889236 7.308171 7.289885 7.867179 9.702996 9.432884 9.710938 2.523650 0.000000 6.394373 2.087354 6.849130 4.536780 4.852383 4.871123 6.220868 6.235726 3.316917 7.808403 5.774701 3.864429 3.429853 1.096188 2.189418 5.121914 4.150780 4.174443 5.150671 6.638245 6.996974 7.009164 6.664124 8.106978 8.548515 8.097330 4.957700 4.353554 0.000000 7.999146 3.420696 6.969248 5.420493 6.093165 6.093079 7.596113 7.595994 3.880861 9.473616 6.177084 3.441196 2.191981 2.182457 1.094313 6.065686 5.765768 5.767946 6.063762 8.153757 8.092193 8.089675 8.155288 9.879848 10.009232 9.879116 4.360684 2.541035 2.530809 0.000000 C12H15N3 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 0 186.14849999999996 AuxInfo=1/0/N:10,13,15,12,5,6,14,7,8,11,9,4,3,2,1/E:(5,6)(8,9)/CRV:2.3,3.3,4.3,7.3,10.2,11.3,13.1,14.2/rA:30NN2N1CCCCCC3CC2C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s2s4;s1;s3s4;s9;s12;s2;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2894440 0.3698362 0.3248473 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= 36945 LenC2= 6765 LenP2D= 22984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.23D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -629.436930829397 -629.507903207369 -0.070972377972 -629.554543225716 -0.046640018347 -629.123390810023 0.431152415693 -629.593404634625 -0.470013824602 -629.636516770138 -0.043112135513 -629.638106581000 -0.001589810862 -629.638253902535 -0.000147321535 -629.638267688552 -0.000013786017 -629.638272970167 -0.000005281614 -629.638162649051 0.000110321116 -629.638162893960 -0.000000244910 -629.638162797099 0.000000096861 -629.638162919250 -0.000000122151 -629.638162926406 -0.000000007157 -629.638162927038 -0.000000000632 -629.638162927089 -0.000000000050 -629.638162927092 -0.000000000003 -629.638162927 18 6.263879516909e+02 -3.380954051642e+03 1.165913024944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663850. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.32D-15 1.08D-09 XBig12= 2.47D+02 7.31D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.32D-15 1.08D-09 XBig12= 1.34D+02 2.74D+00. 90 vectors produced by pass 2 Test12= 7.32D-15 1.08D-09 XBig12= 1.16D+00 1.04D-01. 90 vectors produced by pass 3 Test12= 7.32D-15 1.08D-09 XBig12= 1.07D-03 5.28D-03. 58 vectors produced by pass 4 Test12= 7.32D-15 1.08D-09 XBig12= 1.39D-07 1.10D-04. 7 vectors produced by pass 5 Test12= 7.32D-15 1.08D-09 XBig12= 1.49D-11 4.90D-07. 2 vectors produced by pass 6 Test12= 7.32D-15 1.08D-09 XBig12= 1.59D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.042 3.868 141.961 -0.153 0.182 96.296 274.670 8.255 303.534 -0.446 0.400 155.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1684.700S 2018-04-15T13:59:25.000+02:00 -14.01406 -14.01030 -13.98843 -9.96270 -9.96040 -9.94914 -9.94618 -9.93609 -9.92819 -9.92662 -9.92003 -9.91986 -9.90954 -9.90530 -9.90483 -0.88147 -0.84588 -0.83579 -0.76388 -0.74251 -0.69938 -0.68803 -0.64208 -0.59186 -0.58244 -0.57292 -0.56009 -0.51954 -0.48407 -0.45226 -0.44194 -0.43206 -0.41633 -0.40822 -0.40773 -0.40311 -0.38490 -0.36828 -0.36532 -0.35586 -0.35106 -0.34082 -0.32680 -0.32094 -0.31427 -0.30230 -0.30041 -0.29624 -0.28523 -0.28026 -0.26835 -0.24496 -0.21544 -0.16314 -0.07448 -0.06035 -0.01540 -0.01017 0.06688 0.06904 0.07546 0.09561 0.09958 0.10697 0.11920 0.12252 0.12846 0.12950 0.13599 0.14141 0.14986 0.15477 0.15866 0.17165 0.17473 0.18076 0.18422 0.18796 0.19598 0.19772 0.20228 0.22488 0.22541 0.23168 0.23682 0.24114 0.25538 0.26501 0.26596 0.28547 0.29108 0.30301 0.30532 0.32624 0.33054 0.33177 0.33819 0.33927 0.34979 0.35393 0.35887 0.36932 0.37254 0.37716 0.38033 0.39761 0.40539 0.41336 0.41433 0.45396 0.46110 0.46773 0.47554 0.47654 0.49750 0.51779 0.53479 0.55437 0.56727 0.57577 0.57871 0.58783 0.59137 0.59948 0.62739 0.64934 0.68144 0.70656 0.72005 0.72116 0.72526 0.80966 0.81703 0.84934 0.85417 0.87143 0.88046 0.89640 0.94014 0.94383 0.95577 0.95973 1.00996 1.01556 1.03056 1.04352 1.06465 1.06535 1.07676 1.11274 1.14727 1.16144 1.17749 1.19005 1.20676 1.22317 1.26548 1.27493 1.29158 1.37544 1.40155 1.44801 1.48217 1.51264 1.56590 22.34627 22.47005 22.51359 22.55647 22.58532 22.58592 22.60444 22.62606 22.66315 22.67780 22.70500 22.74086 31.50284 31.53890 31.55198 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.046501 -0.035399 -0.018272 0.271121 -0.459642 -0.459266 -0.407734 -0.407087 0.110804 -0.615456 -0.281465 -0.327320 -0.184492 -0.373757 -0.181341 0.212662 0.261241 0.259968 0.212892 0.217873 0.204810 0.204805 0.217887 0.223616 0.191484 0.223731 0.264734 0.241756 0.243905 0.234446 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 N N N C C C C C C C C C C C C -0.046501 -0.035399 -0.018272 0.271121 0.014260 0.013594 0.014949 0.015605 0.110804 0.023375 -0.281465 -0.062587 0.057264 -0.129852 0.053105 0.00000 -7.05660370e-01 -7.41280809e-01 2.03256867e-02 1.80042473e+02 3.86832036e+00 1.41960684e+02 -1.52776858e-01 1.81813303e-01 9.62958382e+01 -3.6011 -0.0007 -0.0006 -0.0004 9.4542 9.5581 39.7143 65.1353 94.4945 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6002 65.1177 94.4204 125.7853 139.7810 174.0306 223.5503 244.8626 255.9702 273.1974 287.1239 350.9707 356.0352 402.4585 405.6327 458.1974 460.7944 531.7238 547.2682 574.6409 614.7713 649.4936 693.3684 743.5080 753.3679 788.1971 815.3579 906.4038 912.6684 926.1271 929.1889 962.1751 963.5580 997.9658 1006.1099 1024.9629 1042.1245 1054.0070 1060.1899 1084.0030 1099.7489 1111.2301 1134.8485 1152.5307 1170.5198 1182.9711 1195.0182 1223.6804 1278.2263 1283.6338 1292.8471 1300.2743 1313.1260 1316.4648 1337.8010 1354.0397 1379.1464 1411.4255 1432.3473 1448.6442 1449.0845 1460.0617 1462.9268 1465.1436 1479.6848 1482.4350 1566.3498 1580.0484 2179.7942 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1.4856 1.1535 1.1864 1.0283 2.9448 1.6074 1.9258 0.8766 0.8948 1.5171 3.3942 1.3857 1.7460 1.4122 1.6265 1.3658 8.1270 1.4518 1.4305 1.5580 2.2692 1.4330 1.3620 2.5049 1.3782 1.3301 1.3570 1.4213 1.3669 8.3338 8.4536 35.3721 5.0707 5.0780 5.1094 5.6655 5.6768 5.7619 5.8367 5.8663 6.1406 6.1735 6.1857 6.2802 6.3384 6.4403 6.5366 4.0503 1.6721 0.0617 5.9138 1.8098 1.4142 0.3037 1.9700 0.2734 0.1091 9.5933 1.0716 4.0379 0.2635 4.2489 1.5086 1.8708 6.0702 1.5020 4.4341 1.3261 3.1664 2.9637 7.3537 34.6668 35.7890 0.0006 0.0145 6.0167 0.7670 1.8226 1.7332 0.9118 35.0928 0.1745 6.0223 4.7288 2.8924 10.6435 5.4779 15.9385 6.0497 17.9272 8.1339 0.3798 5.3835 0.1431 13.3568 2.0284 17.0706 2.4805 2.2209 0.1699 1.7984 6.5713 1.3677 16.0750 22.5131 4.4390 9.6186 47.6573 22.8869 22.2890 0.2008 14.8565 8.7871 11.6445 57.0006 9.6758 41.4632 65.0503 191.6493 8.7648 15.8768 45.5023 74.4437 19.7204 32.2590 9.2670 12.6117 13.1354 9.0839 13.7653 20.5162 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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