Gaussian 09 GINC-KIMIK2074 CBGUSER 000295991 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.2669999999998 0 1 AuxInfo=1/0/N:15,7,12,8,14,19,20,17,18,5,13,9,21,16,11,10,6,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38SNN2NCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s7;s6s8;s2s3;s3s6;s9;s1s10;s11;s12s14;s1;s16;s16;s17;s18;s4s19s20;s5;s5;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14531.inp" -scrdir="/scratch/" chk=000295991.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295991 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 32 14 14 14 12 12 12 12 12 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 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 13 16 5 6 10 10 11 21 37 38 7 22 23 9 11 8 24 25 9 26 27 12 13 14 15 28 29 30 15 31 32 17 18 19 33 20 34 21 35 21 36 1.8219 1.7494 1.4767 1.402 1.4169 1.3591 1.4078 1.408 1.0085 1.008 1.5468 1.114 1.1139 1.4096 1.4276 1.5445 1.1062 1.1105 1.5015 1.1105 1.1079 1.3817 1.4752 1.4135 1.4276 1.0866 1.1143 1.1093 1.3842 1.0868 1.0898 1.399 1.4002 1.3924 1.0921 1.3916 1.0943 1.4148 1.0856 1.4147 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 13 5 5 6 10 21 21 37 2 2 2 7 7 22 2 2 9 5 5 5 8 8 24 7 7 7 9 9 26 6 6 8 2 2 3 3 3 6 9 9 15 1 1 1 10 10 29 11 11 15 12 12 14 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 6 10 10 11 37 38 38 7 22 23 22 23 23 9 11 11 8 24 25 24 25 25 9 26 27 26 27 27 8 12 12 3 13 13 6 14 14 15 28 28 10 29 30 29 30 30 15 31 31 14 32 32 17 18 18 19 33 33 20 34 34 21 35 35 21 36 36 19 20 20 104.2592 119.4069 134.4564 106.0523 106.7363 117.4475 117.5259 113.1676 109.7802 108.7495 109.9392 110.4937 110.0714 107.772 127.8521 107.3921 124.7483 114.5384 108.7197 108.8054 109.5433 108.6452 106.2658 111.3906 110.0641 109.368 108.9561 110.8914 106.0302 115.6361 115.8355 128.5269 111.3433 123.6662 124.9801 108.4675 133.7965 117.7359 120.6387 120.8336 118.5276 109.1629 110.7683 107.3831 110.5823 112.4178 106.4692 117.8033 119.9046 122.2921 123.229 117.4535 119.3173 118.1823 120.729 121.0252 119.8986 120.467 119.6344 119.7783 120.5271 119.6894 119.4527 120.1277 120.4169 119.5835 119.9295 120.486 119.8403 119.812 120.2579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 16 16 16 13 13 6 6 6 10 10 10 5 5 10 10 5 5 6 6 11 11 10 10 37 37 38 38 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 9 9 5 5 5 24 24 24 25 25 25 7 7 26 26 27 27 6 6 8 8 2 2 2 3 3 3 3 3 6 6 9 9 28 28 11 11 31 31 1 1 18 18 1 1 17 17 16 16 33 33 16 16 34 34 17 17 35 35 18 18 36 36 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 16 16 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 29 30 17 18 7 22 23 7 22 23 9 11 9 11 3 13 3 13 2 13 6 14 19 20 19 20 8 24 25 8 24 25 8 24 25 8 12 8 12 3 14 3 14 9 26 27 9 26 27 9 26 27 6 12 6 12 6 12 15 28 15 28 1 29 30 1 29 30 15 31 15 31 14 32 14 32 12 32 12 32 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 4 20 4 20 4 19 4 19 84.8578 -37.1359 -153.0123 113.9074 -68.9612 22.8181 -98.178 144.0451 -153.3152 85.6887 -32.0882 1.1333 -177.8965 178.2623 -0.7675 177.4669 -3.6513 0.9716 179.8534 -0.7625 -179.6267 0.2559 -179.6501 -162.1016 21.3339 -21.694 161.7415 -49.3141 -172.2005 72.4709 70.625 -52.2614 -167.59 -170.4615 66.6521 -48.6765 0.6219 -179.785 179.4951 -0.9119 0.336 -179.7407 -178.7317 1.1917 51.8721 -69.0909 174.8044 174.3128 53.3498 -62.7549 -70.0004 169.0366 52.9319 -26.3428 154.1254 95.2663 -84.2655 -148.3984 32.0698 0.0851 179.9776 179.6161 -0.4914 69.5396 -168.3547 -49.5057 -111.7315 10.3742 129.2232 179.298 -0.6767 -0.6013 179.424 0.4419 -179.7243 -179.4531 0.3808 -0.1618 -179.9927 179.8123 -0.0186 176.691 -3.2796 -0.4315 179.5979 -176.9823 3.8506 0.067 -179.1001 0.2394 -179.1641 -179.7898 0.8067 0.4786 -179.9008 179.6527 -0.7266 -176.2431 0.3059 3.1586 179.7076 175.8828 -0.6671 -3.7356 179.7144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11726 LenP2D= 37078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.88D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00458 0.00542 0.00738 0.01001 0.01115 0.01234 0.01444 0.01546 0.01583 0.01599 0.01816 0.01833 0.01915 0.01938 0.01957 0.01993 0.02031 0.02039 0.02063 0.02104 0.02110 0.02153 0.02160 0.02203 0.02403 0.03098 0.03414 0.04301 0.04582 0.04960 0.05731 0.05930 0.06215 0.06703 0.07974 0.08419 0.08881 0.09082 0.09990 0.11449 0.12102 0.13872 0.15141 0.15964 0.15999 0.16000 0.16001 0.16003 0.16015 0.16033 0.16080 0.18179 0.19269 0.20962 0.21911 0.22165 0.22892 0.23113 0.23689 0.24252 0.24576 0.24879 0.24961 0.25007 0.25115 0.25169 0.26931 0.27391 0.27960 0.29511 0.31618 0.32165 0.32214 0.32253 0.32561 0.32573 0.32694 0.32828 0.33013 0.34292 0.34431 0.34605 0.34842 0.34856 0.35194 0.35206 0.35238 0.35316 0.36058 0.38738 0.40560 0.40863 0.41103 0.41322 0.42518 0.42899 0.43988 0.44325 0.44865 0.45064 0.46130 0.46264 0.47074 0.47425 0.48295 0.50629 0.52130 RFO step: Lambda=-3.62339710D-08. 1 2 0.00123572 0.00000050 0.00000196 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.65676 3.47383 2.78887 2.63297 2.66170 2.56223 2.67482 2.63538 1.91914 1.91910 2.94017 2.09512 2.08649 2.65468 2.69257 2.94825 2.08903 2.09123 2.87982 2.09715 2.08965 2.66454 2.80973 2.67724 2.70640 2.07275 2.07631 2.08650 2.67174 2.06775 2.07122 2.67545 2.67573 2.66023 2.06974 2.65851 2.07002 2.69564 2.07286 2.69540 2.07252 1.76639 2.09936 2.32518 1.85847 1.83803 2.10860 2.10952 2.06363 1.90468 1.91253 1.90310 1.92314 1.92609 1.89415 2.22166 1.86306 2.19846 1.98370 1.88820 1.89142 1.91967 1.90219 1.87551 1.92977 1.90662 1.91218 1.91744 1.93746 1.85889 2.03011 2.00676 2.24631 1.95756 2.15656 2.16896 1.90765 2.31498 2.06056 2.11029 2.09259 2.08031 1.98635 1.88159 1.79121 1.90606 1.97369 1.92055 2.05035 2.11292 2.11991 2.13992 2.06715 2.07611 2.09319 2.10948 2.08010 2.10566 2.08464 2.09288 2.10549 2.08786 2.08983 2.10175 2.09097 2.09046 2.10265 2.08975 2.09077 2.10647 2.10603 2.07069 1.12779 -0.98920 -3.01649 1.70203 -1.47060 0.45730 -1.64993 2.56237 -2.70701 1.46895 -0.60194 -0.01889 3.12491 3.13996 0.00057 -3.12355 0.03311 -0.00241 -3.12893 0.00317 3.12956 -0.00273 3.14062 -3.10912 0.03630 -0.02617 3.11925 -0.90171 -3.03908 1.21566 1.19901 -0.93835 -2.96680 -2.99264 1.15318 -0.87527 0.01041 -3.13420 -3.13379 0.00479 0.00133 3.14146 -3.13810 0.00203 0.90655 -1.20563 3.04740 3.02645 0.91428 -1.11588 -1.20481 2.96620 0.93604 -0.44548 2.69962 1.66025 -1.47784 -2.57151 0.57358 -0.00876 3.13298 3.12937 -0.01208 1.13914 -3.04073 -0.89599 -1.98556 0.11776 2.26249 3.13498 -0.00410 -0.00474 3.13938 0.00645 -3.13761 -3.13528 0.00385 0.00074 -3.13838 3.13980 0.00069 3.11145 -0.02813 0.00038 -3.13920 -3.11513 0.02716 -0.00435 3.13794 0.00582 -3.14003 -3.13780 -0.00046 0.00213 -3.13274 -3.14016 0.00815 3.13741 -0.00793 0.00007 3.13791 -3.14136 0.00399 -0.00649 3.13885 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 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 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00052 -0.00013 -0.00007 0.00000 0.00006 -0.00003 0.00003 -0.00014 -0.00008 0.00005 -0.00001 -0.00001 -0.00007 0.00006 0.00009 -0.00001 0.00003 -0.00003 0.00002 0.00003 0.00009 -0.00009 0.00001 -0.00013 -0.00002 0.00005 0.00001 -0.00001 -0.00005 0.00006 0.00017 -0.00005 0.00006 -0.00004 -0.00014 0.00000 -0.00011 0.00023 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00005 0.00002 0.00001 -0.00003 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00005 0.00005 -0.00002 0.00006 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00006 -0.00006 0.00007 -0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00003 0.00002 -0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00005 0.00006 -0.00003 0.00001 -0.00001 0.00003 -0.00007 0.00003 0.00002 -0.00005 0.00002 0.00006 -0.00008 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00014 -0.00010 0.00005 0.00006 0.00014 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00014 0.00003 0.00011 -0.00005 0.00006 -0.00001 -0.00007 0.00008 -0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00006 0.00009 0.00110 0.00118 0.00123 -0.00008 -0.00003 0.00021 0.00015 0.00018 0.00012 0.00006 0.00009 -0.00017 -0.00051 -0.00011 -0.00044 0.00039 0.00024 0.00031 0.00015 -0.00003 0.00012 -0.00025 -0.00002 -0.00010 -0.00028 0.00045 0.00028 -0.00004 -0.00005 0.00000 0.00002 0.00001 0.00007 -0.00001 -0.00002 0.00003 -0.00007 -0.00028 0.00034 0.00012 0.00044 0.00025 0.00011 -0.00008 -0.00018 -0.00019 -0.00009 -0.00018 -0.00019 -0.00009 -0.00022 -0.00023 -0.00013 0.00022 0.00046 0.00021 0.00045 0.00014 0.00038 -0.00007 0.00008 -0.00031 -0.00016 -0.00009 -0.00026 -0.00016 -0.00026 -0.00043 -0.00033 -0.00026 -0.00015 -0.00001 0.00010 -0.00002 0.00001 -0.00017 -0.00014 0.00006 0.00003 -0.00005 -0.00009 0.00000 0.00005 -0.00006 0.00000 0.00001 -0.00004 0.00006 0.00001 -0.00004 0.00004 -0.00009 -0.00002 0.00004 0.00001 0.00008 0.00005 -0.00005 0.00013 -0.00012 0.00005 0.00005 -0.00013 0.00008 -0.00010 3.65699 3.47384 2.78887 2.63298 2.66168 2.56225 2.67480 2.63543 1.91915 1.91910 2.94015 2.09514 2.08648 2.65469 2.69258 2.94821 2.08903 2.09123 2.87977 2.09716 2.08965 2.66451 2.80967 2.67725 2.70640 2.07274 2.07630 2.08648 2.67171 2.06775 2.07122 2.67543 2.67567 2.66028 2.06972 2.65857 2.06999 2.69559 2.07285 2.69536 2.07251 1.76633 2.09930 2.32526 1.85846 1.83802 2.10862 2.10956 2.06359 1.90471 1.91256 1.90307 1.92317 1.92607 1.89412 2.22167 1.86307 2.19844 1.98371 1.88819 1.89144 1.91967 1.90221 1.87546 1.92983 1.90659 1.91219 1.91744 1.93749 1.85882 2.03014 2.00679 2.24625 1.95758 2.15662 2.16888 1.90765 2.31500 2.06053 2.11028 2.09258 2.08033 1.98621 1.88149 1.79126 1.90612 1.97383 1.92052 2.05038 2.11293 2.11988 2.13992 2.06718 2.07608 2.09306 2.10951 2.08021 2.10561 2.08471 2.09287 2.10543 2.08794 2.08982 2.10170 2.09101 2.09047 2.10262 2.08978 2.09076 2.10644 2.10597 2.07078 1.12889 -0.98802 -3.01526 1.70195 -1.47063 0.45751 -1.64978 2.56255 -2.70688 1.46901 -0.60185 -0.01907 3.12439 3.13985 0.00013 -3.12316 0.03335 -0.00211 -3.12878 0.00314 3.12969 -0.00298 3.14060 -3.10922 0.03602 -0.02571 3.11953 -0.90176 -3.03912 1.21566 1.19903 -0.93834 -2.96674 -2.99265 1.15317 -0.87523 0.01035 -3.13447 -3.13346 0.00491 0.00177 -3.14148 -3.13799 0.00195 0.90637 -1.20581 3.04730 3.02627 0.91409 -1.11598 -1.20503 2.96598 0.93591 -0.44526 2.70008 1.66046 -1.47738 -2.57137 0.57397 -0.00882 3.13306 3.12906 -0.01224 1.13906 -3.04099 -0.89615 -1.98581 0.11733 2.26217 3.13471 -0.00424 -0.00475 3.13948 0.00643 -3.13759 -3.13545 0.00371 0.00080 -3.13835 3.13975 0.00060 3.11145 -0.02808 0.00032 -3.13920 -3.11513 0.02712 -0.00430 3.13795 0.00578 -3.13999 -3.13789 -0.00048 0.00217 -3.13273 -3.14008 0.00821 3.13736 -0.00781 -0.00005 3.13796 -3.14131 0.00386 -0.00641 3.13876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.005104 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.412098e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 13 16 5 6 10 10 11 21 37 38 7 22 23 9 11 8 24 25 9 26 27 12 13 14 15 28 29 30 15 31 32 17 18 19 33 20 34 21 35 21 36 1.9351 1.8383 1.4758 1.3933 1.4085 1.3559 1.4155 1.3946 1.0156 1.0155 1.5559 1.1087 1.1041 1.4048 1.4248 1.5601 1.1055 1.1066 1.5239 1.1098 1.1058 1.41 1.4868 1.4167 1.4322 1.0969 1.0987 1.1041 1.4138 1.0942 1.096 1.4158 1.4159 1.4077 1.0953 1.4068 1.0954 1.4265 1.0969 1.4263 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 13 5 5 6 10 21 21 37 2 2 2 7 7 22 2 2 9 5 5 5 8 8 24 7 7 7 9 9 26 6 6 8 2 2 3 3 3 6 9 9 15 1 1 1 10 10 29 11 11 15 12 12 14 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 6 10 10 11 37 38 38 7 22 23 22 23 23 9 11 11 8 24 25 24 25 25 9 26 27 26 27 27 8 12 12 3 13 13 6 14 14 15 28 28 10 29 30 29 30 30 15 31 31 14 32 32 17 18 18 19 33 33 20 34 34 21 35 35 21 36 36 19 20 20 101.2066 120.2843 133.2233 106.4827 105.3115 120.8139 120.8665 118.2372 109.1303 109.5801 109.0394 110.1878 110.3569 108.5265 127.292 106.7457 125.9622 113.6576 108.1857 108.3705 109.9888 108.9873 107.4588 110.5676 109.2411 109.5597 109.8614 111.0084 106.5067 116.3169 114.979 128.7039 112.1598 123.5616 124.2725 109.3001 132.6385 118.0614 120.9107 119.8963 119.193 113.8093 107.807 102.6289 109.2089 113.0839 110.0394 117.4763 121.0615 121.462 122.6084 118.4392 118.9523 119.9312 120.8641 119.1811 120.6452 119.4413 119.9134 120.6359 119.6254 119.7386 120.4216 119.8036 119.7744 120.473 119.7337 119.7921 120.6916 120.6665 118.6415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 16 16 16 13 13 6 6 6 10 10 10 5 5 10 10 5 5 6 6 11 11 10 10 37 37 38 38 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 9 9 5 5 5 24 24 24 25 25 25 7 7 26 26 27 27 6 6 8 8 2 2 2 3 3 3 3 3 6 6 9 9 28 28 11 11 31 31 1 1 18 18 1 1 17 17 16 16 33 33 16 16 34 34 17 17 35 35 18 18 36 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 16 16 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 29 30 17 18 7 22 23 7 22 23 9 11 9 11 3 13 3 13 2 13 6 14 19 20 19 20 8 24 25 8 24 25 8 24 25 8 12 8 12 3 14 3 14 9 26 27 9 26 27 9 26 27 6 12 6 12 6 12 15 28 15 28 1 29 30 1 29 30 15 31 15 31 14 32 14 32 12 32 12 32 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 4 20 4 20 4 19 4 64.6178 -56.6771 -172.8319 97.5194 -84.2593 26.2013 -94.5338 146.8128 -155.1 84.1649 -34.4885 -1.0825 179.0439 179.9063 0.0327 -178.9664 1.8972 -0.1383 -179.2747 0.1817 179.3108 -0.1564 179.9443 -178.1395 2.0797 -1.4992 178.72 -51.6644 -174.1262 69.6522 68.6982 -53.7636 -169.9852 -171.4657 66.0726 -50.149 0.5966 -179.5762 -179.553 0.2743 0.0761 -180.0078 -179.7996 0.1164 51.9412 -69.0774 174.603 173.403 52.3844 -63.9353 -69.0304 169.951 53.6314 -25.5241 154.6766 95.1255 -84.6738 -147.3368 32.8639 -0.5018 179.5063 179.2998 -0.6921 65.2682 -174.221 -51.3365 -113.7639 6.7469 129.6313 179.6209 -0.2347 -0.2714 179.873 0.3698 -179.7716 -179.6382 0.2204 0.0422 -179.8157 179.8972 0.0393 178.2731 -1.6118 0.0217 -179.8631 -178.484 1.5561 -0.2494 179.7907 0.3332 -179.9106 -179.7825 -0.0263 0.1221 -179.4927 -179.918 0.4672 179.7604 -0.4544 0.0041 179.7893 -179.9864 0.2284 -0.3718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2669999999998 AuxInfo=1/0/N:15,7,12,8,14,19,20,17,18,5,13,9,21,16,11,10,6,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38SNN2NCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s7;s6s8;s2s3;s3s6;s9;s1s10;s11;s12s14;s1;s16;s16;s17;s18;s4s19s20;s5;s5;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.332478 0.000000 3.709035 2.292671 0.000000 5.938014 8.003212 6.749351 0.000000 3.606962 1.476676 3.749224 8.879834 0.000000 4.498005 1.402018 2.300736 8.333641 2.485824 0.000000 4.762751 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0.81402 0.75701 0.51097 0.91473 0.93736 0.76415 -0.05557 0.20568 0.22715 1.17440 0.81398 0.76014 0.50202 0.95594 0.90634 0.75314 0.14573 -0.08426 0.20002 1.17429 0.81415 0.74721 0.51109 0.93526 0.89474 0.81967 0.19024 0.04369 0.25659 1.17430 0.81413 0.74765 0.51716 0.90339 0.93014 0.81597 0.03938 0.20205 0.25881 1.17444 0.81410 0.77154 0.31711 0.88478 0.89143 0.78283 -0.12260 -0.10529 0.15763 0.51147 0.26664 0.50706 0.24489 0.51243 0.27234 0.51012 0.25911 0.50964 0.26719 0.51112 0.25927 0.52041 0.24050 0.49717 0.18581 0.50438 0.22383 0.51693 0.23356 0.51943 0.25933 0.51606 0.23004 0.51348 0.23028 0.51945 0.25071 0.51869 0.24851 0.50435 0.20415 0.50482 0.20602 -0.3267 -0.5866 0.7705 1.0220 -98.3993 -117.8706 -136.2353 -14.8976 10.1860 4.3190 19.1024 -0.3688 -18.7336 -14.8976 10.1860 4.3190 -140.6416 74.1230 10.5094 -8.3352 50.8087 1.8996 22.1165 -1.8152 -3.2733 -4.6235 -6355.7567 -1999.4686 -714.1726 -468.1112 302.7845 -262.4800 33.5499 83.9964 44.7865 -1384.1885 -1543.7340 -466.9695 26.7645 -0.3716 -57.0857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2669999999998 AuxInfo=1/0/N:15,7,12,8,14,19,20,17,18,5,13,9,21,16,11,10,6,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38SNN2NCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s7;s6s8;s2s3;s3s6;s9;s1s10;s11;s12s14;s1;s16;s16;s17;s18;s4s19s20;s5;s5;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472110 0.000000 3.895988 2.294122 0.000000 6.084193 7.430738 6.325658 0.000000 3.679571 1.475808 3.744641 8.343877 0.000000 4.658666 1.393308 2.316648 7.528932 2.488618 0.000000 4.818221 2.470574 4.657015 8.727168 1.555872 2.767984 0.000000 5.991935 2.935928 4.767239 9.287252 2.608232 2.488781 1.560147 0.000000 5.804155 2.507296 3.674377 8.425989 2.992874 1.404794 2.535149 1.523938 0.000000 2.877189 1.408513 1.355874 6.701879 2.647466 2.244735 3.828241 4.308422 3.617078 0.000000 4.853685 2.261744 1.415452 6.867592 3.668194 1.424845 4.152807 3.854398 2.520820 2.203514 0.000000 6.927284 3.712988 4.226427 8.669511 4.390235 2.373708 3.869694 2.645328 1.410013 4.568567 2.839716 0.000000 1.935076 2.551501 2.513885 6.761984 3.245539 3.677686 4.652053 5.450848 4.996506 1.486846 3.649272 6.033757 0.000000 6.187680 3.590678 2.593710 7.204874 4.899934 2.436497 5.096063 4.433973 2.918464 3.604495 1.416735 2.496465 5.015964 0.000000 7.078226 4.114440 3.799678 8.106483 5.153192 2.739328 4.948366 3.930407 2.472640 4.551116 2.419575 1.432167 6.029931 1.413823 0.000000 1.838269 4.136757 3.826569 4.246311 4.748543 4.922006 5.592697 6.564417 6.073677 3.371362 4.754877 6.932563 2.916577 5.852818 6.829676 0.000000 2.825045 5.405476 4.682823 3.735254 6.090467 6.145741 7.000184 7.939484 7.355718 4.436292 5.758626 8.120281 3.774779 6.748770 7.848662 1.415789 0.000000 2.838073 3.976253 3.724901 3.734526 4.671882 4.425874 5.160915 5.971443 5.397730 3.510216 4.278036 6.106362 3.642342 5.185541 6.007536 1.415933 2.442163 0.000000 4.143406 6.319553 5.331328 2.451623 7.126112 6.828945 7.872695 8.686927 7.970837 5.373693 6.277289 8.547495 4.963920 7.036866 8.127695 2.453154 1.407732 2.823820 0.000000 4.151484 5.141799 4.504852 2.451211 5.951704 5.323019 6.284311 6.923302 6.197871 4.631702 4.943183 6.650933 4.860833 5.543267 6.354759 2.452379 2.823245 1.406825 2.453527 0.000000 4.689648 6.223477 5.264310 1.394585 7.084417 6.485122 7.579612 8.252853 7.471871 5.470496 5.927284 7.892780 5.433989 6.492133 7.449084 2.851727 2.459704 2.459444 1.426469 1.426346 0.000000 4.306457 2.122231 4.224157 9.308172 1.108688 3.039719 2.200114 2.936203 3.444460 3.135878 4.174816 4.803088 3.589412 5.370976 5.593519 5.581781 6.852628 5.658773 7.964846 6.957412 8.027971 0.000000 2.907425 2.111925 4.124298 8.026706 1.104122 3.329185 2.198865 3.553006 3.963067 2.867097 4.334414 5.340329 2.993669 5.645735 6.027901 4.182763 5.504413 4.296544 6.627564 5.658544 6.711182 1.796160 0.000000 5.364304 3.412695 5.671371 9.599944 2.171725 3.830363 1.105467 2.198917 3.489653 4.731051 5.226886 4.770538 5.358981 6.167949 5.947127 6.326306 7.727666 5.987545 8.665809 7.149018 8.429909 2.471465 2.552218 0.000000 4.611487 2.780762 4.725368 7.955400 2.175003 3.007124 1.106629 2.186814 2.844639 3.978003 4.244505 4.031976 4.780981 5.136416 5.016269 5.105579 6.518282 4.487114 7.274537 5.518488 6.862292 3.093490 2.453472 1.783463 0.000000 6.538853 3.390376 5.229950 10.235030 2.926736 3.046184 2.192436 1.109763 2.168669 4.731631 4.361953 3.135303 5.803687 4.924303 4.399637 7.309505 8.665946 6.857897 9.499420 7.874496 9.161435 2.823087 3.940832 2.481047 3.094737 0.000000 6.790784 3.924092 5.655395 9.651521 3.549619 3.362658 2.193625 1.105794 2.180239 5.275296 4.637728 2.866995 6.427208 5.006501 4.260103 7.232402 8.617704 6.486543 9.269985 7.319282 8.704565 3.937937 4.367687 2.557676 2.476604 1.775303 0.000000 7.876141 4.653458 5.322553 9.493714 5.115602 3.383720 4.329356 2.919406 2.175532 5.614596 3.935861 1.096850 7.061286 3.473293 2.187825 7.897016 9.111858 7.002255 9.506923 7.495907 8.777692 5.472025 6.080803 5.073261 4.493520 3.298416 2.764740 0.000000 2.500426 3.431988 2.616272 6.497667 4.303076 4.349191 5.681287 6.367084 5.733407 2.119650 3.970125 6.616521 1.098735 5.207551 6.387896 3.030110 3.497868 3.901867 4.608187 4.920206 5.234182 4.603181 4.089705 6.433490 5.771109 6.715454 7.344077 7.686070 0.000000 2.428554 2.863769 3.307406 7.823469 3.170710 4.112850 4.706122 5.559069 5.321473 2.171896 4.304100 6.460901 1.104127 5.686014 6.599757 3.832430 4.654043 4.621406 5.927358 5.899267 6.477321 3.193151 2.890526 5.240564 5.036247 5.726019 6.586931 7.438398 1.804916 0.000000 6.676097 4.453532 2.941923 7.019454 5.841667 3.441998 6.142889 5.527756 4.012597 4.176947 2.191826 3.489706 5.455796 1.094207 2.193413 6.149292 6.849086 5.527827 6.987643 5.687360 6.445627 6.299940 6.514401 7.223881 6.138456 5.997369 6.087139 4.374709 5.431943 6.195033 0.000000 8.110716 5.209790 4.733232 8.590655 6.233268 3.835089 5.940871 4.817350 3.449393 5.593129 3.414747 2.178874 7.059483 2.168060 1.096044 7.744684 8.693665 6.856909 8.849283 7.040055 8.080826 6.652027 7.113823 6.904731 5.974725 5.236980 4.989119 2.489134 7.346238 7.650888 2.515632 0.000000 2.941874 5.877452 5.179626 4.620599 6.478965 6.758563 7.544643 8.551111 8.027049 4.821888 6.388003 8.865754 3.856215 7.453679 8.607409 2.174500 1.095260 3.433619 2.172349 3.918497 3.451391 7.115061 5.819734 8.202252 7.168950 9.186690 9.301432 9.883009 3.443617 4.562148 7.538682 9.483144 0.000000 2.967379 3.279207 3.541713 4.617854 3.858469 3.661391 4.149330 4.951682 4.483485 3.194293 3.798849 5.265878 3.626582 4.736704 5.365665 2.176745 3.434988 1.095410 3.919225 2.169778 3.449964 4.912122 3.587370 4.991352 3.421510 5.879887 5.418777 6.108262 4.146578 4.506497 5.272483 6.261792 4.338239 0.000000 4.997219 7.320605 6.194442 2.694357 8.142437 7.838316 8.943682 9.757968 9.011187 6.292019 7.204800 9.553905 5.772864 7.913997 9.057146 3.444097 2.172533 3.920715 1.096910 3.450442 2.189075 8.938860 7.620985 9.726881 8.363168 10.550279 10.357124 10.524821 5.276336 6.688743 7.762455 9.737012 2.499124 5.016117 0.000000 5.008783 5.437242 4.886130 2.693983 6.243034 5.372807 6.324484 6.800470 6.041822 5.133958 5.024847 6.323291 5.612361 5.400868 6.027139 3.442784 3.919944 2.170815 3.450413 1.096729 2.189008 7.290487 6.074979 7.208340 5.477158 7.815605 7.050992 7.066440 5.752597 6.642339 5.557933 6.605806 5.015185 2.494153 4.362066 0.000000 6.663570 7.629173 6.577942 1.015567 8.550100 7.565128 8.767937 9.213722 8.326198 7.034201 6.919169 8.441690 7.283605 7.096933 7.867643 4.845407 4.558894 4.064382 3.374765 2.666265 2.104100 9.552073 8.317072 9.657390 7.944164 10.203621 9.477186 9.187262 7.100500 8.361388 6.910148 8.258937 5.514048 4.776085 3.706685 2.476240 0.000000 6.660944 8.236773 7.008209 1.015542 9.167959 8.384143 9.637366 10.222436 9.339887 7.403386 7.654009 9.582007 7.336027 7.987670 8.957051 4.846602 4.066410 4.559093 2.667551 3.374823 2.104610 10.097982 8.812065 10.503553 8.892862 11.145807 10.622902 10.429421 6.954154 8.378465 7.717280 9.419706 4.780910 5.512480 2.477537 3.706467 1.743161 0.000000 0.4523004 0.1878149 0.1568159 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11921 LenP2D= 37737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.40D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1218.80056559588 -1218.84356249972 -0.042996903831 -1219.04808521799 -0.204522718273 -1218.30016652027 0.747918697719 -1219.06566064521 -0.765494124940 -1219.14717405566 -0.081513410450 -1219.14798046661 -0.000806410947 -1219.14809708442 -0.000116617811 -1219.14811655588 -0.000019471463 -1219.14811945851 -0.000002902627 -1219.14812584215 -0.000006383641 -1219.14812255650 0.000003285645 -1219.14812677676 -0.000004220253 -1219.14812689125 -0.000000114492 -1219.14812689347 -0.000000002222 -1219.14812689357 -0.000000000099 -1219.14812689357 -0.000000000003 -1219.14812689355 0.000000000023 -1219.14812689 18 1.214663985314e+03 -6.268811538884e+03 2.128291166353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28534711e-01 -2.30782954e-01 3.03125769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 7 7 7 6 6 6 6 6 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 1 1 0.008834174 -0.048356831 0.022813909 -0.000533666 0.009739652 0.001427804 -0.007505000 -0.001974296 -0.004977905 0.005800933 -0.003094565 -0.006144505 -0.003849087 -0.008439544 -0.005470962 -0.001896719 0.002029725 -0.000755779 -0.002364115 -0.002471538 0.008416168 0.012229035 -0.003259864 0.003974793 -0.013407627 -0.016892478 -0.003880260 0.019946955 0.015576195 -0.006014790 0.002962123 -0.014405354 0.005793077 0.002144919 0.015936845 -0.002373658 0.006070232 0.004918069 -0.030057751 -0.018560709 -0.004255352 -0.010729997 0.017083682 0.007540478 0.008541281 -0.007059028 0.009753622 -0.000975764 -0.006929762 -0.005729396 -0.002602693 0.006848257 0.007538875 0.002294252 -0.002223229 0.004052086 0.001480956 -0.002850936 0.001990940 -0.000463995 -0.012601348 0.009212020 0.006293827 -0.000922427 0.001109910 0.002673372 0.003493888 0.004531339 -0.002235896 -0.000735436 -0.000882201 -0.001450699 0.000037038 -0.000272756 -0.002589206 -0.000113019 -0.001816124 0.000720681 -0.000286817 -0.000685169 -0.000757616 0.005620401 0.000704486 0.003751644 0.005139395 -0.000076309 0.007937779 -0.000500513 0.001161783 0.004182089 -0.001739701 0.004857759 -0.002205979 0.000964354 0.004443669 -0.000477540 0.001535015 -0.001971710 -0.000599120 -0.000659403 -0.000894067 0.000211451 -0.007186529 -0.001258919 -0.000418868 0.000344969 0.006289274 0.001845333 0.003940521 0.010568048 0.003710436 -0.011070819 -0.005218301 -0.000885867 0.048356831 0.008606634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1219.16401871721 -1219.16412578546 -0.000107068248 -1219.16412455387 0.000001231585 -1219.16412773261 -0.000003178735 -1219.16424549086 -0.000117758250 -1219.16425097668 -0.000005485817 -1219.16424993940 0.000001037275 -1219.16425112649 -0.000001187086 -1219.16425114585 -0.000000019362 -1219.16425114640 -0.000000000547 -1219.16425114654 -0.000000000146 -1219.16425114655 -0.000000000007 -1219.16425114656 -0.000000000009 -1219.16425115 13 1.213916616752e+03 -6.279329172452e+03 2.134057424320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.074330 -14.045871 -14.009091 -13.977637 -9.961146 -9.951447 -9.946527 -9.929427 -9.924642 -9.916843 -9.915477 -9.913412 -9.910355 -9.910244 -9.903135 -9.902438 -9.898373 -9.897435 -9.897049 -9.895071 -9.894760 -7.674971 -5.698411 -5.693742 -5.683783 -0.931631 -0.841200 -0.814757 -0.769657 -0.763814 -0.720409 -0.715043 -0.684762 -0.674233 -0.671870 -0.641460 -0.617100 -0.594137 -0.572804 -0.554566 -0.544087 -0.533312 -0.515209 -0.493017 -0.473520 -0.472412 -0.454723 -0.449296 -0.432937 -0.418679 -0.407751 -0.393440 -0.389024 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57.407314 57.407600 57.407119 57.405819 57.396042 57.388288 57.390299 57.381304 57.398216 57.398874 57.397681 57.381892 57.386985 80.071026 80.071338 80.068629 495.295410 1.213916616752D+03 PT5721.300S 2018-04-18T00:57:44.000+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 31 32 33 34 35 36 37 38 S N N N C C C C C 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 H H 0.209870 -0.223278 -0.093396 -0.649775 -0.387179 0.065691 -0.427021 -0.546714 0.422323 0.292722 0.004420 -0.469275 -0.873490 -0.360109 -0.209523 -0.242841 -0.249891 -0.127440 -0.386929 -0.402978 0.434012 0.221884 0.248050 0.215231 0.230775 0.223170 0.229602 0.239099 0.317018 0.271783 0.249508 0.221237 0.253902 0.256241 0.229839 0.232803 0.291495 0.289162 0.00000 -9.95145 -9.94653 -9.92943 -9.92464 -9.91684 -9.91548 -9.91341 -9.91035 -9.91024 -9.90314 -9.90244 -9.89837 -9.89744 -9.89705 -9.89507 -9.89476 -7.67497 -5.69841 -5.69374 -5.68378 -0.93163 -0.84120 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07433 -14.04587 -14.00909 -13.97764 -9.96115 -9.95145 -9.94653 -9.92943 -9.92464 -9.91684 -9.91548 -9.91341 -9.91035 -9.91024 -9.90314 -9.90244 -9.89837 -9.89744 -9.89705 -9.89507 -9.89476 -7.67497 -5.69841 -5.69374 -5.68378 -0.93163 -0.84120 -0.81476 -0.76966 -0.76381 -0.72041 -0.71504 -0.68476 -0.67423 -0.67187 -0.64146 -0.61710 -0.59414 -0.57280 -0.55457 -0.54409 -0.53331 -0.51521 -0.49302 -0.47352 -0.47241 -0.45472 -0.44930 -0.43294 -0.41868 -0.40775 -0.39344 -0.38902 -0.38684 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22733 0.97818 1.00757 1.06978 0.87530 1.79873 1.79661 1.79951 0.21110 0.21163 0.21123 0.69992 0.67032 0.70727 0.61068 0.58010 0.65454 1.15917 0.83095 0.82316 0.73529 1.03937 0.98658 1.06762 0.21214 0.10031 0.27765 1.15984 0.83021 0.88900 0.79180 0.99559 0.91208 0.98814 0.24986 -0.03100 0.29631 1.15902 0.83142 0.81035 0.75625 1.00222 1.01387 1.14039 0.25651 0.27855 0.44756 1.17431 0.81426 0.73251 0.64451 0.93046 0.84166 0.86533 0.16235 0.11833 0.10963 1.17426 0.81377 0.75481 0.36866 0.90507 0.82453 0.89674 0.05512 -0.01281 0.12525 1.17429 0.81425 0.72240 0.63994 0.89209 0.89274 0.87076 0.14676 0.14493 0.12989 1.17425 0.81420 0.72021 0.65987 0.89041 0.87254 0.91133 0.15290 0.13878 0.20352 1.17432 0.81393 0.75038 0.37509 0.85570 0.91604 0.83653 -0.04177 -0.13261 0.06489 1.17442 0.81408 0.77460 0.26926 0.82069 0.90629 0.81445 0.03252 -0.07532 0.16630 1.17431 0.81391 0.76085 0.37722 0.83701 0.93229 0.83861 0.12647 -0.04340 0.17242 1.17437 0.81407 0.74625 0.58782 0.86818 0.90260 0.84385 0.22925 0.06733 0.21712 1.17430 0.81415 0.70986 0.86127 0.88567 0.91074 0.85865 0.20462 0.20865 0.19759 1.17437 0.81409 0.74975 0.56931 0.86101 0.91019 0.84333 0.12133 0.12320 0.18946 1.17441 0.81417 0.75258 0.51845 0.85240 0.92208 0.82902 0.08835 0.14300 0.12339 1.17438 0.81409 0.73468 0.60713 0.87634 0.83958 0.86773 0.07690 0.05465 0.17852 1.17444 0.81406 0.75786 0.52193 0.88937 0.89348 0.81564 -0.01463 0.14092 0.22234 1.17444 0.81403 0.75997 0.51345 0.91835 0.87048 0.80934 0.16158 -0.02967 0.16134 1.17432 0.81418 0.74586 0.52486 0.91120 0.87851 0.84345 0.19389 0.11632 0.19577 1.17432 0.81417 0.74600 0.52805 0.88260 0.90099 0.85063 0.07118 0.21227 0.22345 1.17446 0.81413 0.77126 0.31063 0.88409 0.83619 0.83086 -0.12757 -0.04035 0.04005 0.51333 0.26222 0.50993 0.23825 0.51273 0.27248 0.51181 0.26149 0.50992 0.26720 0.51168 0.25865 0.51601 0.25265 0.50496 0.18601 0.50726 0.23180 0.51344 0.24067 0.51629 0.26523 0.51454 0.23983 0.51461 0.25296 0.51480 0.26773 0.51471 0.26551 0.49538 0.19761 0.49554 0.19864 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S N N N C C C C C 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 H H 0.149135 -0.232239 -0.081829 -0.696148 -0.393350 0.094606 -0.428075 -0.538029 0.387513 0.302719 0.010298 -0.450834 -0.825499 -0.356058 -0.217849 -0.223996 -0.215416 -0.153314 -0.398351 -0.403664 0.506248 0.224454 0.251819 0.214791 0.226696 0.222884 0.229670 0.231343 0.309029 0.260945 0.245892 0.218478 0.245627 0.232430 0.217461 0.219780 0.307013 0.305820 0.00000 -5.70912414e-02 2.25340549e-01 9.72060304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1451 0.5728 2.4707 2.5404 -102.4731 -120.3469 -132.2746 -18.4153 6.0188 7.8261 15.8918 -1.9820 -13.9097 -18.4153 6.0188 7.8261 -112.6795 108.7106 41.2137 2.9477 76.6929 24.6499 5.7008 16.7210 8.3117 -21.5856 -5447.4957 -2287.7842 -987.9745 -571.9977 190.3326 -302.8110 -6.0729 52.7231 2.7522 -1253.1050 -1259.2721 -512.6124 99.1930 -42.7083 -88.6149 0 -1219.1642511 3.297E-9 1.923E-5 11.8151425,-1.4735869,-10.3415557,-13.6913388,4.4748453,5.818483 C01 [X(C17H17N3S1)] -0.0570912 0.2253405 0.9720603 @ -0.000033814 0.000004547 0.000033876 -0.000017251 -0.000020838 -0.000023756 0.000003915 0.000010508 -0.000005558 -0.000004073 0.000009656 -0.000001407 0.000022959 0.000024225 0.000013236 -0.000019605 0.000001575 0.000026855 0.000010165 0.000010381 -0.000023459 -0.000032788 0.000011760 -0.000015254 0.000001638 0.000015451 0.000012415 -0.000005645 -0.000015675 0.000041906 -0.000008472 -0.000019659 -0.000036681 0.000009348 -0.000022095 0.000011152 0.000041305 0.000027108 -0.000030828 0.000029314 0.000009279 0.000011117 -0.000020574 0.000002285 -0.000017818 0.000003169 0.000029865 0.000025316 0.000032299 -0.000048630 -0.000016250 0.000036157 -0.000049286 -0.000013683 -0.000031668 0.000040585 0.000003487 -0.000033292 0.000044636 0.000009136 0.000043252 -0.000072418 -0.000002140 0.000003291 -0.000008418 -0.000004461 0.000002807 0.000000700 -0.000002490 -0.000001120 0.000000291 0.000003927 0.000002920 -0.000002836 0.000005931 0.000010379 0.000001938 0.000001676 0.000008073 0.000000286 0.000000566 -0.000001857 0.000000294 -0.000007099 -0.000003397 -0.000008243 0.000000609 -0.000010621 0.000002754 -0.000013127 -0.000003698 -0.000000042 -0.000000802 -0.000003627 0.000001487 -0.000004613 -0.000002510 0.000005741 0.000008837 -0.000013637 0.000005905 -0.000001552 0.000002838 -0.000000014 0.000006160 -0.000004066 -0.000001568 -0.000003463 -0.000004375 0.000004787 0.000002571 -0.000007744 0.000003674 0.000005667 278.2669999999998 AuxInfo=1/0/N:15,7,12,8,14,19,20,17,18,5,13,9,21,16,11,10,6,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38SNN2NCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s7;s6s8;s2s3;s3s6;s9;s1s10;s11;s12s14;s1;s16;s16;s17;s18;s4s19s20;s5;s5;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000295991 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.2669999999998 0 1 AuxInfo=1/0/N:15,7,12,8,14,19,20,17,18,5,13,9,21,16,11,10,6,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38SNN2NCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s7;s6s8;s2s3;s3s6;s9;s1s10;s11;s12s14;s1;s16;s16;s17;s18;s4s19s20;s5;s5;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29482.inp" -scrdir="/scratch/" chk=000295991-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295991 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 32 14 14 14 12 12 12 12 12 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 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000052 0.097838 0.028009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.024014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1712.1908134933 252 584 252 78 78 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2669999999998 AuxInfo=1/0/N:15,7,12,8,14,19,20,17,18,5,13,9,21,16,11,10,6,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38SNN2NCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s7;s6s8;s2s3;s3s6;s9;s1s10;s11;s12s14;s1;s16;s16;s17;s18;s4s19s20;s5;s5;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472110 0.000000 3.895988 2.294122 0.000000 6.084194 7.430739 6.325658 0.000000 3.679571 1.475809 3.744642 8.343877 0.000000 4.658666 1.393308 2.316649 7.528932 2.488619 0.000000 4.818220 2.470574 4.657015 8.727168 1.555871 2.767984 0.000000 5.991934 2.935928 4.767239 9.287252 2.608232 2.488781 1.560147 0.000000 5.804154 2.507296 3.674377 8.425989 2.992874 1.404793 2.535149 1.523938 0.000000 2.877189 1.408513 1.355874 6.701880 2.647467 2.244735 3.828240 4.308422 3.617078 0.000000 4.853685 2.261744 1.415452 6.867592 3.668195 1.424846 4.152807 3.854398 2.520820 2.203515 0.000000 6.927283 3.712988 4.226427 8.669511 4.390235 2.373708 3.869693 2.645328 1.410013 4.568567 2.839716 0.000000 1.935076 2.551501 2.513886 6.761985 3.245540 3.677687 4.652053 5.450849 4.996506 1.486847 3.649273 6.033757 0.000000 6.187681 3.590679 2.593710 7.204874 4.899935 2.436497 5.096063 4.433973 2.918464 3.604495 1.416735 2.496465 5.015965 0.000000 7.078226 4.114440 3.799678 8.106483 5.153192 2.739328 4.948365 3.930407 2.472639 4.551116 2.419575 1.432166 6.029932 1.413823 0.000000 1.838270 4.136757 3.826569 4.246311 4.748543 4.922006 5.592696 6.564417 6.073677 3.371362 4.754876 6.932563 2.916577 5.852818 6.829676 0.000000 2.825046 5.405477 4.682824 3.735255 6.090467 6.145742 7.000184 7.939484 7.355718 4.436292 5.758626 8.120282 3.774779 6.748771 7.848663 1.415790 0.000000 2.838073 3.976252 3.724900 3.734526 4.671882 4.425873 5.160914 5.971442 5.397730 3.510216 4.278036 6.106362 3.642342 5.185541 6.007536 1.415932 2.442163 0.000000 4.143407 6.319553 5.331328 2.451623 7.126113 6.828945 7.872695 8.686927 7.970837 5.373693 6.277288 8.547495 4.963921 7.036866 8.127695 2.453155 1.407733 2.823820 0.000000 4.151485 5.141798 4.504851 2.451211 5.951704 5.323018 6.284311 6.923302 6.197870 4.631702 4.943182 6.650932 4.860833 5.543267 6.354759 2.452378 2.823246 1.406825 2.453528 0.000000 4.689649 6.223477 5.264310 1.394585 7.084417 6.485123 7.579612 8.252853 7.471871 5.470496 5.927284 7.892780 5.433990 6.492134 7.449085 2.851726 2.459704 2.459444 1.426468 1.426347 0.000000 4.306457 2.122231 4.224157 9.308172 1.108688 3.039719 2.200113 2.936202 3.444459 3.135879 4.174816 4.803087 3.589412 5.370977 5.593518 5.581782 6.852628 5.658772 7.964846 6.957412 8.027971 0.000000 2.907425 2.111925 4.124299 8.026707 1.104122 3.329185 2.198864 3.553007 3.963067 2.867098 4.334415 5.340329 2.993670 5.645736 6.027901 4.182764 5.504414 4.296544 6.627565 5.658544 6.711182 1.796160 0.000000 5.364303 3.412694 5.671371 9.599944 2.171724 3.830362 1.105467 2.198917 3.489654 4.731051 5.226887 4.770539 5.358981 6.167949 5.947126 6.326306 7.727666 5.987545 8.665809 7.149017 8.429909 2.471464 2.552217 0.000000 4.611486 2.780763 4.725368 7.955399 2.175003 3.007124 1.106630 2.186814 2.844639 3.978004 4.244505 4.031976 4.780982 5.136416 5.016269 5.105578 6.518282 4.487114 7.274536 5.518487 6.862292 3.093490 2.453473 1.783463 0.000000 6.538853 3.390376 5.229949 10.235030 2.926735 3.046183 2.192435 1.109763 2.168668 4.731631 4.361952 3.135303 5.803686 4.924303 4.399636 7.309505 8.665945 6.857896 9.499419 7.874495 9.161435 2.823086 3.940831 2.481047 3.094738 0.000000 6.790783 3.924092 5.655395 9.651521 3.549619 3.362658 2.193625 1.105794 2.180240 5.275296 4.637728 2.866996 6.427208 5.006501 4.260102 7.232401 8.617704 6.486542 9.269985 7.319281 8.704565 3.937936 4.367687 2.557675 2.476604 1.775303 0.000000 7.876141 4.653458 5.322553 9.493714 5.115602 3.383719 4.329356 2.919406 2.175532 5.614596 3.935862 1.096851 7.061286 3.473294 2.187825 7.897016 9.111858 7.002254 9.506923 7.495907 8.777692 5.472024 6.080804 5.073261 4.493520 3.298415 2.764740 0.000000 2.500426 3.431988 2.616272 6.497667 4.303076 4.349191 5.681286 6.367083 5.733406 2.119650 3.970125 6.616521 1.098734 5.207552 6.387896 3.030110 3.497868 3.901866 4.608188 4.920206 5.234182 4.603181 4.089705 6.433489 5.771108 6.715453 7.344077 7.686070 0.000000 2.428553 2.863769 3.307406 7.823469 3.170710 4.112851 4.706122 5.559070 5.321473 2.171896 4.304100 6.460901 1.104127 5.686015 6.599757 3.832430 4.654043 4.621406 5.927358 5.899266 6.477321 3.193152 2.890526 5.240564 5.036248 5.726019 6.586931 7.438398 1.804915 0.000000 6.676097 4.453532 2.941923 7.019454 5.841668 3.441998 6.142889 5.527756 4.012597 4.176947 2.191826 3.489706 5.455797 1.094207 2.193414 6.149292 6.849087 5.527826 6.987643 5.687359 6.445627 6.299940 6.514402 7.223882 6.138456 5.997369 6.087139 4.374710 5.431944 6.195033 0.000000 8.110716 5.209790 4.733232 8.590654 6.233268 3.835089 5.940871 4.817351 3.449393 5.593129 3.414747 2.178874 7.059484 2.168059 1.096044 7.744684 8.693665 6.856909 8.849283 7.040054 8.080827 6.652027 7.113823 6.904731 5.974725 5.236979 4.989119 2.489134 7.346238 7.650888 2.515631 0.000000 2.941874 5.877452 5.179626 4.620600 6.478966 6.758563 7.544643 8.551110 8.027048 4.821887 6.388003 8.865754 3.856215 7.453679 8.607409 2.174500 1.095260 3.433619 2.172349 3.918497 3.451391 7.115061 5.819734 8.202252 7.168950 9.186689 9.301432 9.883009 3.443616 4.562148 7.538683 9.483144 0.000000 2.967379 3.279207 3.541713 4.617855 3.858468 3.661391 4.149330 4.951682 4.483484 3.194293 3.798848 5.265878 3.626583 4.736704 5.365664 2.176745 3.434989 1.095410 3.919226 2.169778 3.449965 4.912122 3.587370 4.991352 3.421510 5.879886 5.418777 6.108262 4.146577 4.506497 5.272483 6.261792 4.338239 0.000000 4.997219 7.320604 6.194442 2.694358 8.142437 7.838316 8.943682 9.757968 9.011187 6.292018 7.204799 9.553905 5.772864 7.913997 9.057146 3.444097 2.172532 3.920715 1.096909 3.450442 2.189074 8.938860 7.620985 9.726880 8.363167 10.550279 10.357123 10.524821 5.276335 6.688742 7.762455 9.737011 2.499124 5.016117 0.000000 5.008783 5.437242 4.886130 2.693983 6.243034 5.372807 6.324484 6.800469 6.041822 5.133958 5.024847 6.323290 5.612361 5.400868 6.027139 3.442783 3.919944 2.170815 3.450413 1.096729 2.189009 7.290486 6.074979 7.208340 5.477157 7.815604 7.050991 7.066440 5.752598 6.642339 5.557933 6.605806 5.015185 2.494153 4.362066 0.000000 6.663571 7.629173 6.577943 1.015566 8.550101 7.565128 8.767937 9.213722 8.326197 7.034202 6.919169 8.441690 7.283606 7.096933 7.867643 4.845407 4.558894 4.064382 3.374765 2.666265 2.104101 9.552073 8.317072 9.657390 7.944164 10.203620 9.477186 9.187262 7.100500 8.361388 6.910149 8.258937 5.514049 4.776086 3.706686 2.476240 0.000000 6.660945 8.236774 7.008209 1.015542 9.167960 8.384143 9.637367 10.222436 9.339887 7.403386 7.654008 9.582007 7.336027 7.987671 8.957051 4.846602 4.066410 4.559093 2.667551 3.374823 2.104611 10.097982 8.812066 10.503553 8.892862 11.145807 10.622902 10.429421 6.954154 8.378465 7.717280 9.419706 4.780910 5.512480 2.477537 3.706468 1.743162 0.000000 C17H17N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2669999999998 AuxInfo=1/0/N:15,7,12,8,14,19,20,17,18,5,13,9,21,16,11,10,6,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38SNN2NCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s7;s6s8;s2s3;s3s6;s9;s1s10;s11;s12s14;s1;s16;s16;s17;s18;s4s19s20;s5;s5;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4523003 0.1878149 0.1568159 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= 13530 NPrTT= 68387 LenC2= 11921 LenP2D= 37737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.40D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1218.83176051143 -1218.86960417752 -0.037843666088 -1219.07157494832 -0.201970770800 -1218.29860706888 0.772967879435 -1219.07282434056 -0.774217271679 -1219.16368809905 -0.090863758484 -1219.16417254384 -0.000484444797 -1219.16428194994 -0.000109406100 -1219.16430673407 -0.000024784129 -1219.16419993261 0.000106801462 -1219.16420593955 -0.000006006936 -1219.16420264763 0.000003291915 -1219.16420689862 -0.000004250987 -1219.16420700342 -0.000000104804 -1219.16420700479 -0.000000001372 -1219.16420700521 -0.000000000420 -1219.16420700519 0.000000000019 -1219.16420700520 -0.000000000007 -1219.16420701 18 1.213916904086e+03 -6.279329505471e+03 2.134057580886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 5.80D+02 1.01D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.46D+02 1.32D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 9.03D-01 7.87D-02. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 5.11D-04 2.03D-03. 83 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 9.79D-08 2.59D-05. 9 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 8.51D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.92D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.075 -0.560 245.277 25.222 -5.738 156.069 454.078 -1.904 518.848 79.639 -15.253 302.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5100.500S 2018-04-18T01:19:06.000+02:00 -88.07431 -14.04587 -14.00909 -13.97763 -9.96114 -9.95145 -9.94653 -9.92942 -9.92464 -9.91685 -9.91548 -9.91341 -9.91036 -9.91024 -9.90313 -9.90244 -9.89837 -9.89744 -9.89705 -9.89507 -9.89476 -7.67495 -5.69839 -5.69372 -5.68376 -0.93163 -0.84120 -0.81476 -0.76966 -0.76382 -0.72041 -0.71504 -0.68476 -0.67423 -0.67187 -0.64146 -0.61710 -0.59414 -0.57281 -0.55457 -0.54408 -0.53331 -0.51521 -0.49302 -0.47352 -0.47241 -0.45472 -0.44930 -0.43294 -0.41868 -0.40775 -0.39344 -0.38902 -0.38684 -0.38156 -0.37724 -0.37440 -0.37055 -0.36666 -0.36217 -0.34285 -0.34238 -0.32970 -0.32399 -0.31211 -0.30173 -0.29969 -0.29346 -0.28494 -0.28218 -0.25941 -0.24928 -0.22053 -0.20667 -0.19973 -0.18874 -0.18658 -0.17136 -0.05266 -0.03145 -0.02312 -0.00913 0.00578 0.03061 0.04821 0.05866 0.07891 0.08542 0.08867 0.10485 0.10881 0.11185 0.11386 0.11848 0.12393 0.13126 0.13610 0.14334 0.14824 0.14941 0.15619 0.15962 0.16275 0.16823 0.17050 0.17828 0.18344 0.18612 0.19961 0.20370 0.21123 0.21818 0.22377 0.22941 0.23649 0.23969 0.25865 0.26187 0.27212 0.27572 0.28101 0.28744 0.29017 0.29833 0.30220 0.30844 0.31305 0.31762 0.33052 0.33513 0.33667 0.34357 0.35008 0.35248 0.35702 0.36346 0.37088 0.37831 0.37940 0.38244 0.38645 0.39188 0.39287 0.39894 0.40566 0.41013 0.41468 0.41940 0.42385 0.42657 0.43878 0.44064 0.44605 0.45041 0.46377 0.46738 0.47913 0.48151 0.49318 0.50238 0.51112 0.51817 0.52184 0.54257 0.55627 0.56137 0.56583 0.58444 0.59948 0.60914 0.62047 0.62849 0.63452 0.64259 0.65821 0.66018 0.66518 0.68294 0.69540 0.70401 0.71614 0.74028 0.74445 0.76298 0.78192 0.78554 0.80091 0.81742 0.86410 0.89188 0.90445 0.92001 0.92324 0.93336 0.94079 0.94883 0.96219 0.96735 0.98857 0.99400 1.01992 1.02186 1.04359 1.05308 1.07878 1.09046 1.10703 1.11718 1.13348 1.14738 1.15472 1.15866 1.16540 1.18312 1.19333 1.21111 1.23329 1.25729 1.27552 1.32497 1.35132 1.39859 1.40975 1.44564 1.47648 1.51104 1.56012 5.16544 5.20825 5.26335 7.50403 22.29060 22.34324 22.48026 22.52080 22.53885 22.57730 22.57914 22.60206 22.61352 22.62494 22.65311 22.66090 22.69360 22.69744 22.71338 22.78564 22.80741 31.49145 31.54616 31.58983 191.75615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S N N N C C C C C 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 H H 0.149127 -0.232209 -0.081938 -0.696158 -0.393479 0.094624 -0.428079 -0.538047 0.387501 0.303123 0.010433 -0.450844 -0.825743 -0.356171 -0.217847 -0.224022 -0.215356 -0.153226 -0.398417 -0.403684 0.506302 0.224481 0.251814 0.214805 0.226709 0.222896 0.229664 0.231344 0.309035 0.260941 0.245922 0.218482 0.245605 0.232343 0.217469 0.219772 0.307011 0.305816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N N C C C C C C C C C C C C C C C C C 0.149127 -0.232209 -0.081938 -0.083331 0.082816 0.094624 0.013435 -0.085486 0.387501 0.303123 0.010433 -0.219501 -0.255768 -0.110248 0.000635 -0.224022 0.030249 0.079117 -0.180947 -0.183912 0.506302 0.00000 4.63845811e-02 2.70935336e-01 -9.61195164e-01 2.68074808e+02 -5.60194874e-01 2.45277216e+02 2.52215027e+01 -5.73817967e+00 1.56068601e+02 -8.0204 -6.3735 -0.0017 -0.0011 -0.0009 6.3286 11.5458 21.9199 26.9119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1625 21.0155 26.8214 68.8580 78.2715 125.0985 137.1193 165.1300 196.7635 232.5573 256.4124 290.6502 294.9000 317.5696 354.5140 366.3855 375.0130 380.3923 382.3026 387.7929 412.4390 450.2122 484.3820 514.2711 524.5784 533.0567 554.8366 582.6326 603.8429 621.8538 632.3196 633.4533 673.5019 712.8659 718.2020 756.9460 773.5085 791.5498 811.1175 815.5276 824.0319 847.0544 865.8148 873.9266 893.3216 900.9937 941.8314 954.8176 961.0274 964.1023 989.7776 1016.4531 1020.9509 1045.3455 1062.0045 1076.0138 1077.1347 1118.1626 1122.3068 1155.4010 1172.5817 1180.2434 1181.9878 1197.8215 1222.4994 1244.1101 1253.8946 1261.6266 1289.7677 1309.8538 1313.7101 1323.9800 1345.8667 1349.0203 1376.0966 1379.2450 1396.2816 1418.7705 1426.9267 1443.1367 1458.2421 1466.3804 1477.0525 1485.4338 1490.2749 1495.0126 1572.2755 1608.2104 1619.3325 1639.8016 1644.1847 2969.3669 2974.6810 3001.9135 3030.2523 3040.8032 3056.4628 3068.8271 3120.5472 3120.8780 3122.8180 3131.6553 3142.2663 3149.4246 3154.9675 3167.3039 3566.8141 3706.9811 5.7567 3.6384 4.9516 5.7908 5.4626 4.4532 2.9351 3.6064 5.0643 2.9331 4.6378 4.6305 1.8785 4.3890 6.1509 1.5181 3.6822 2.0668 1.4012 2.8801 2.7378 3.0094 4.9677 2.5699 3.7904 4.9818 4.6811 3.7465 5.4093 6.4847 6.8018 3.0526 5.2545 3.5777 5.4875 1.8256 4.2547 2.4895 1.2660 5.1740 1.8059 2.3447 1.9047 2.0189 2.0199 1.4046 1.3711 1.3802 3.6387 1.3385 3.8868 1.4420 2.4769 2.1403 2.4925 2.5062 2.0771 1.5685 1.2199 1.7041 1.3104 1.4914 1.1039 1.4598 1.2394 1.3532 3.6834 1.4153 1.3316 2.4021 2.7309 1.3445 1.6781 1.6808 4.5805 2.3199 5.7780 1.2227 3.6009 2.3873 1.1528 1.1066 2.8957 1.6215 3.0045 3.5185 7.0279 7.9376 4.3630 8.5166 1.2634 1.0656 1.0652 1.0619 1.0625 1.0946 1.0970 1.1043 1.0884 1.0872 1.0881 1.1022 1.0921 1.0957 1.0967 1.0970 1.0449 1.1040 0.0004 0.0009 0.0021 0.0162 0.0197 0.0411 0.0325 0.0579 0.1155 0.0935 0.1797 0.2305 0.0963 0.2608 0.4555 0.1201 0.3051 0.1762 0.1207 0.2552 0.2744 0.3594 0.6867 0.4005 0.6145 0.8340 0.8490 0.7493 1.1621 1.4775 1.6023 0.7217 1.4043 1.0712 1.6677 0.6163 1.4999 0.9190 0.4907 2.0275 0.7225 0.9912 0.8412 0.9085 0.9497 0.6718 0.7166 0.7414 1.9800 0.7330 2.2435 0.8778 1.5211 1.3780 1.6563 1.7096 1.4198 1.1554 0.9053 1.3403 1.0615 1.2240 0.9086 1.2340 1.0914 1.2341 3.4121 1.3272 1.3051 2.4282 2.7769 1.3886 1.7909 1.8022 5.1105 2.6002 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