Gaussian 09 GINC-KIMIK2035 CBGUSER 000189280 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.23619999999977 0 1 AuxInfo=1/0/N:12,11,21,18,19,23,24,15,16,20,22,25,7,10,14,17,8,13,9,6,5,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,25.1/rA:42O1NNNN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s4s7;s1s3s8;s3;s2;s7;s4s5;s13;s10;s10;s6s14;s15;s16;s14;s18s19;s17;s20;s22s23;s5s6;s4;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30331.inp" -scrdir="/scratch/" chk=000189280.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 000189280 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 16 14 14 14 14 14 12 12 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 15.9949146 14.0030740 14.0030740 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 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 2 2 0 0 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 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 R42 R43 R44 R45 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 9 3 7 11 9 10 8 13 26 13 25 17 25 8 12 9 15 16 27 28 29 30 31 32 14 17 20 18 33 19 34 22 21 35 21 36 23 37 38 24 39 24 40 41 42 1.2069 1.4408 1.448 1.4923 1.4552 1.4437 1.4172 1.3988 1.0273 1.3581 1.3873 1.3946 1.3361 1.3753 1.471 1.4833 1.4087 1.4049 1.1025 1.1053 1.1031 1.1096 1.1054 1.0974 1.4575 1.4247 1.423 1.3945 1.0929 1.3972 1.0887 1.4303 1.3998 1.0901 1.3976 1.0896 1.3753 1.0908 1.0877 1.373 1.0917 1.4239 1.089 1.091 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 3 3 7 2 2 9 8 8 13 13 17 2 2 8 4 4 7 1 1 3 3 3 15 2 2 2 27 27 28 7 7 7 30 30 31 4 4 5 13 13 17 10 10 18 10 10 19 6 6 14 15 15 21 16 16 21 14 14 23 18 18 19 17 17 24 20 20 24 22 22 23 5 5 6 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 7 11 11 9 10 10 13 26 26 25 25 8 12 12 7 9 9 3 8 8 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 5 14 14 17 20 20 18 33 33 19 34 34 14 22 22 21 35 35 21 36 36 23 37 37 19 38 38 24 39 39 24 40 40 23 41 41 6 42 42 105.9205 112.3307 115.9396 109.2574 118.0615 122.8494 121.7743 113.4683 116.8333 117.4163 117.2954 109.7754 120.6316 129.4712 129.1176 121.3816 109.4456 124.1605 131.4666 104.3621 116.8954 122.3611 120.7252 108.3581 109.8681 113.7342 107.9426 109.1505 107.6393 110.2223 110.8577 113.9445 105.1739 108.5203 107.7107 119.6023 119.0147 121.2257 116.368 124.8703 118.7615 119.1215 120.2415 120.6269 119.1202 120.8283 120.0409 121.5326 118.5865 119.8807 120.5832 119.4837 119.9331 120.599 119.471 119.9285 120.5216 119.3829 120.0955 119.8371 120.0212 120.1403 119.6787 118.1543 122.1669 120.4772 120.7205 118.8022 120.6792 120.6084 118.7124 126.1579 115.2811 118.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 3 3 11 11 3 3 3 7 7 7 2 2 10 10 2 2 9 9 13 13 26 26 8 8 26 26 25 25 13 13 25 25 17 17 2 2 12 12 2 2 2 8 8 8 4 4 7 7 3 3 16 16 3 3 15 15 4 4 5 5 13 13 20 20 13 13 17 17 10 10 33 33 10 10 34 34 6 6 14 14 15 15 35 35 16 16 36 36 14 14 37 37 17 17 39 39 20 20 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 3 3 3 3 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 13 13 25 25 17 17 25 25 8 8 8 8 12 12 12 12 12 12 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 9 10 9 10 8 12 8 12 27 28 29 27 28 29 1 8 1 8 15 16 15 16 7 9 7 9 5 14 5 14 4 14 6 42 14 22 5 42 4 9 4 9 30 31 32 30 31 32 1 3 1 3 18 33 18 33 19 34 19 34 17 20 17 20 6 22 6 22 23 37 23 37 21 35 21 35 21 36 21 36 24 39 24 39 19 38 19 38 18 38 18 38 24 40 24 40 23 41 23 41 22 41 22 41 11.496 158.359 139.0072 -74.1298 -9.6696 173.9765 -134.9883 48.6578 170.6344 52.9215 -67.7995 -67.3893 174.8978 54.1768 172.129 -8.9447 27.1723 -153.9014 167.6807 -10.7696 -50.2189 131.3308 -62.8047 120.1975 149.2251 -27.7728 16.42 -168.0827 163.3821 -21.1205 174.8756 -0.5196 -0.0497 179.7466 -0.086 179.7314 0.3554 -179.4348 -173.0849 4.1974 2.8503 -179.8675 -102.6833 141.2855 19.5904 81.7629 -34.2684 -155.9634 -0.7552 -179.5695 -178.2854 2.9002 -177.5163 3.6302 0.961 -177.8926 177.0666 -4.1135 -1.3257 177.4942 -174.6793 5.4972 0.7424 -179.0811 -0.4287 179.7562 179.4061 -0.409 -179.8647 0.1687 0.3156 -179.651 0.0872 -179.8643 178.9362 -1.0152 0.649 -179.8053 -178.1803 1.3653 -179.5899 0.303 0.2306 -179.8765 -0.7544 179.6741 179.1968 -0.3747 0.3806 179.9516 -179.163 0.408 -0.0414 -179.9433 179.9249 0.023 0.0484 179.9447 -179.84 0.0562 -0.1456 179.9562 179.7582 -0.14 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14000 LenP2D= 43788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.25D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00390 0.00470 0.00782 0.00998 0.01180 0.01423 0.01553 0.01647 0.01708 0.01719 0.01755 0.01857 0.01920 0.01948 0.01959 0.01987 0.02038 0.02077 0.02081 0.02100 0.02105 0.02112 0.02125 0.02130 0.02133 0.02145 0.02171 0.02262 0.02377 0.02607 0.03001 0.03489 0.03902 0.05602 0.07078 0.07333 0.07523 0.08388 0.14770 0.15246 0.15521 0.15871 0.15970 0.15984 0.15998 0.15999 0.16000 0.16001 0.16002 0.16021 0.16036 0.16118 0.16129 0.16190 0.16306 0.18156 0.20889 0.21971 0.21997 0.22014 0.22526 0.22809 0.22961 0.23251 0.23546 0.24047 0.24202 0.24831 0.24988 0.25294 0.25497 0.26074 0.28009 0.32082 0.32321 0.32835 0.33147 0.33375 0.33424 0.33473 0.33589 0.34124 0.34403 0.34532 0.34646 0.34705 0.34782 0.34829 0.34888 0.34963 0.35021 0.35198 0.35261 0.36043 0.37319 0.37555 0.38353 0.39289 0.39539 0.41033 0.41469 0.41851 0.41910 0.42973 0.43791 0.44982 0.45106 0.45329 0.45697 0.46024 0.46767 0.47394 0.47884 0.48367 0.51702 0.52878 0.56562 0.84195 0.86453 RFO step: Lambda=-1.78700819D-08. 1 2 0.00092386 0.00000040 0.00000033 0.00000018 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 R42 R43 R44 R45 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 A72 A73 A74 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 2.41041 2.70880 2.69692 2.80655 2.66906 2.70065 2.65552 2.59929 1.94858 2.56735 2.60658 2.64618 2.53583 2.63010 2.83401 2.78140 2.67907 2.68066 2.07910 2.07904 2.09402 2.09302 2.08218 2.08993 2.76690 2.72857 2.69874 2.66544 2.06456 2.66665 2.06910 2.69771 2.67327 2.06996 2.67225 2.07035 2.64770 2.07243 2.06952 2.64365 2.06760 2.69656 2.06949 2.07001 2.07004 1.87724 2.01193 2.08521 1.90683 2.11607 2.20598 2.33411 1.90015 2.04893 2.04921 2.01681 1.89094 2.06554 2.32654 2.42567 1.95437 1.90195 2.22573 2.21091 1.84538 2.07396 2.10724 2.10181 1.88909 1.91239 1.95099 1.89457 1.91166 1.90431 1.94985 1.88415 1.93748 1.89067 1.88327 1.91797 2.09373 2.07616 2.11330 2.02167 2.18305 2.07847 2.08222 2.08755 2.11317 2.08628 2.08967 2.10661 2.13367 2.06510 2.08441 2.10743 2.08081 2.09493 2.10268 2.08382 2.09654 2.10237 2.11791 2.06291 2.08568 2.09902 2.09845 2.10193 2.04979 2.13146 2.10053 2.09098 2.09167 2.09865 2.09592 2.08861 2.23170 2.01052 2.04096 0.06328 2.87769 2.43800 -1.03077 -0.06546 3.05948 -2.40220 0.72274 2.99501 0.93190 -1.18135 -1.00974 -3.07285 1.09709 3.05589 -0.03625 0.26264 -2.82950 2.74970 -0.41204 -0.77835 2.34310 -0.05612 -3.13674 3.08401 0.00339 0.01717 -3.12638 -3.12287 0.01676 -3.13872 0.00488 -0.00402 3.13900 0.00141 -3.14060 0.00081 3.14096 -3.03827 0.04353 0.12346 -3.07793 -1.19878 3.00739 0.90422 1.92109 -0.15591 -2.25908 0.00206 3.09475 -3.09723 -0.00454 3.12755 0.00987 0.00603 -3.11164 3.14051 -0.03897 -0.02155 3.08215 3.14069 -0.00082 -0.00289 3.13879 -0.00039 -3.14156 3.14112 -0.00005 -3.14111 0.00010 0.00057 -3.14141 0.01371 -3.13370 3.13102 -0.01639 0.01753 3.14075 -3.08580 0.03743 -3.14148 0.00059 -0.00030 -3.14141 -0.01771 3.13276 3.12975 -0.00297 0.00190 3.13462 -3.12119 0.01153 -0.00076 3.14059 3.14121 -0.00062 0.00012 -3.14105 3.14122 0.00004 0.00041 3.14158 -3.14095 0.00023 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 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0.00007 -0.00023 -0.00003 0.00001 -0.00005 -0.00001 -0.00008 0.00042 0.00040 0.00035 0.00045 0.00044 0.00038 0.00010 0.00006 0.00015 0.00011 -0.00001 -0.00006 0.00004 -0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00028 -0.00026 -0.00022 -0.00020 0.00016 0.00013 0.00014 0.00011 -0.00011 -0.00015 -0.00008 -0.00013 -0.00006 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00008 -0.00006 -0.00005 -0.00003 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00005 0.00002 -0.00003 0.00000 -0.00005 -0.00003 0.00005 0.00003 0.00008 0.00005 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00006 0.00000 0.00001 -0.00006 0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00002 -0.00014 0.00016 0.00001 -0.00006 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00007 0.00003 -0.00002 0.00000 0.00000 -0.00006 0.00006 -0.00003 -0.00006 -0.00004 0.00014 -0.00006 0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00013 -0.00003 0.00006 -0.00010 0.00000 0.00010 0.00002 0.00012 -0.00104 -0.00101 -0.00098 -0.00108 -0.00105 -0.00102 -0.00026 -0.00019 -0.00011 -0.00004 0.00013 0.00008 -0.00005 -0.00009 -0.00065 -0.00046 -0.00029 -0.00011 -0.00029 -0.00025 -0.00066 -0.00063 0.00033 0.00029 0.00015 -0.00004 0.00012 0.00018 -0.00035 -0.00017 0.00007 -0.00011 -0.00005 -0.00024 0.00046 0.00053 0.00034 0.00060 0.00067 0.00048 0.00013 0.00006 0.00026 0.00019 -0.00002 -0.00006 0.00003 -0.00001 0.00004 0.00005 -0.00001 0.00000 -0.00051 -0.00051 -0.00048 -0.00048 0.00026 0.00020 0.00026 0.00020 -0.00015 -0.00024 -0.00015 -0.00024 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00017 -0.00011 -0.00010 -0.00004 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00010 0.00008 -0.00004 0.00002 -0.00010 -0.00004 0.00009 0.00003 0.00010 0.00005 2.41040 2.70883 2.69694 2.80653 2.66905 2.70065 2.65549 2.59928 1.94858 2.56737 2.60657 2.64619 2.53584 2.63005 2.83404 2.78140 2.67907 2.68067 2.07911 2.07904 2.09402 2.09304 2.08217 2.08991 2.76691 2.72859 2.69874 2.66544 2.06457 2.66665 2.06910 2.69769 2.67328 2.06996 2.67225 2.07035 2.64772 2.07243 2.06952 2.64367 2.06760 2.69654 2.06950 2.07001 2.07004 1.87723 2.01195 2.08515 1.90684 2.11607 2.20592 2.33413 1.90010 2.04895 2.04919 2.01682 1.89092 2.06540 2.32670 2.42568 1.95431 1.90199 2.22576 2.21090 1.84536 2.07395 2.10724 2.10181 1.88915 1.91232 1.95102 1.89455 1.91166 1.90431 1.94979 1.88421 1.93745 1.89061 1.88322 1.91812 2.09367 2.07621 2.11331 2.02166 2.18308 2.07844 2.08222 2.08756 2.11316 2.08628 2.08967 2.10661 2.13367 2.06510 2.08442 2.10742 2.08082 2.09493 2.10267 2.08382 2.09654 2.10239 2.11797 2.06283 2.08568 2.09901 2.09845 2.10194 2.04980 2.13144 2.10054 2.09095 2.09170 2.09864 2.09591 2.08864 2.23171 2.01052 2.04096 0.06340 2.87766 2.43807 -1.03086 -0.06547 3.05958 -2.40218 0.72287 2.99397 0.93089 -1.18233 -1.01082 -3.07390 1.09606 3.05563 -0.03644 0.26253 -2.82954 2.74982 -0.41196 -0.77840 2.34300 -0.05677 -3.13721 3.08372 0.00328 0.01689 -3.12663 -3.12353 0.01614 -3.13839 0.00517 -0.00387 3.13896 0.00153 -3.14042 0.00046 3.14080 -3.03820 0.04342 0.12340 -3.07816 -1.19832 3.00793 0.90457 1.92169 -0.15525 -2.25861 0.00219 3.09481 -3.09697 -0.00435 3.12753 0.00982 0.00606 -3.11165 3.14055 -0.03892 -0.02156 3.08215 3.14017 -0.00133 -0.00337 3.13831 -0.00013 -3.14137 3.14138 0.00015 -3.14126 -0.00014 0.00042 3.14154 0.01367 -3.13373 3.13102 -0.01638 0.01753 3.14074 -3.08580 0.03741 3.14154 0.00048 -0.00040 -3.14146 -0.01767 3.13279 3.12977 -0.00295 0.00188 3.13460 -3.12120 0.01152 -0.00075 3.14059 3.14131 -0.00054 0.00008 -3.14104 3.14112 0.00000 0.00049 -3.14157 -3.14084 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.004620 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.955603e-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 R42 R43 R44 R45 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 9 3 7 11 9 10 8 13 26 13 25 17 25 8 12 9 15 16 27 28 29 30 31 32 14 17 20 18 33 19 34 22 21 35 21 36 23 37 38 24 39 24 40 41 42 1.2755 1.4334 1.4271 1.4852 1.4124 1.4291 1.4052 1.3755 1.0311 1.3586 1.3793 1.4003 1.3419 1.3918 1.4997 1.4719 1.4177 1.4185 1.1002 1.1002 1.1081 1.1076 1.1018 1.1059 1.4642 1.4439 1.4281 1.4105 1.0925 1.4111 1.0949 1.4276 1.4146 1.0954 1.4141 1.0956 1.4011 1.0967 1.0951 1.399 1.0941 1.427 1.0951 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 3 3 7 2 2 9 8 8 13 13 17 2 2 8 4 4 7 1 1 3 3 3 15 2 2 2 27 27 28 7 7 7 30 30 31 4 4 5 13 13 17 10 10 18 10 10 19 6 6 14 15 15 21 16 16 21 14 14 23 18 18 19 17 17 24 20 20 24 22 22 23 5 5 6 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 7 11 11 9 10 10 13 26 26 25 25 8 12 12 7 9 9 3 8 8 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 5 14 14 17 20 20 18 33 33 19 34 34 14 22 22 21 35 35 21 36 36 23 37 37 19 38 38 24 39 39 24 40 40 23 41 41 6 42 42 107.5577 115.2748 119.4735 109.2536 121.2417 126.3933 133.7345 108.8707 117.3948 117.411 115.555 108.3428 118.347 133.3011 138.9807 111.9773 108.9735 127.5251 126.6756 105.7326 118.8291 120.7358 120.4249 108.237 109.5717 111.7837 108.551 109.53 109.109 111.7184 107.954 111.0095 108.3273 107.9033 109.8918 119.9619 118.955 121.0831 115.8331 125.0794 119.0875 119.3023 119.6077 121.0755 119.5348 119.7293 120.6997 122.2505 118.3215 119.428 120.7468 119.2215 120.0309 120.4745 119.3941 120.123 120.457 121.3472 118.1958 119.5006 120.265 120.2325 120.4318 117.4445 122.1236 120.3518 119.8041 119.8441 120.2439 120.0874 119.6687 127.8669 115.1945 116.9386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 11 3 3 11 11 3 3 3 7 7 7 2 2 10 10 2 2 9 9 13 13 26 26 8 8 26 26 25 25 13 13 25 25 17 17 2 2 12 12 2 2 2 8 8 8 4 4 7 7 3 3 16 16 3 3 15 15 4 4 5 5 13 13 20 20 13 13 17 17 10 10 33 33 10 10 34 34 6 6 14 14 15 15 35 35 16 16 36 36 14 14 37 37 17 17 39 39 20 20 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 3 3 3 3 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 13 13 25 25 17 17 25 25 8 8 8 8 12 12 12 12 12 12 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 9 10 9 10 8 12 8 12 27 28 29 27 28 29 1 8 1 8 15 16 15 16 7 9 7 9 5 14 5 14 4 14 6 42 14 22 5 42 4 9 4 9 30 31 32 30 31 32 1 3 1 3 18 33 18 33 19 34 19 34 17 20 17 20 6 22 6 22 23 37 23 37 21 35 21 35 21 36 21 36 24 39 24 39 19 38 19 38 18 38 18 38 24 40 24 40 23 41 23 41 22 41 22 3.6254 164.8796 139.6873 -59.0585 -3.7507 175.2953 -137.6359 41.4102 171.6014 53.3941 -67.6863 -57.854 -176.0612 62.8584 175.0896 -2.077 15.0482 -162.1184 157.546 -23.6082 -44.5961 134.2497 -3.2156 -179.7222 176.7008 0.1942 0.9839 -179.1286 -178.927 0.9605 -179.8355 0.2794 -0.2301 179.8513 0.0807 -179.9432 0.0466 179.9639 -174.0801 2.4943 7.0735 -176.3521 -68.6853 172.3109 51.8083 110.0705 -8.9333 -129.4359 0.1178 177.3159 -177.4585 -0.2603 179.1952 0.5658 0.3458 -178.2837 179.938 -2.233 -1.2347 176.5943 179.9481 -0.0471 -0.1657 179.8392 -0.0225 -179.9983 179.973 -0.0029 -179.9721 0.0056 0.0329 180.0107 0.7855 -179.5479 179.3943 -0.9391 1.0043 179.952 -176.8032 2.1445 180.0063 0.0335 -0.0169 -179.9897 -1.0148 179.4937 179.3213 -0.1702 0.1089 179.6006 -178.8311 0.6605 -0.0433 179.9428 179.9783 -0.0356 0.0071 -179.969 179.9785 0.0024 0.0232 -180.0005 -179.9629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 314.23619999999977 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4.795712 5.866776 4.615609 7.437049 9.592297 11.643614 6.920370 6.582350 5.144105 3.430867 6.175003 8.313144 8.811857 9.574216 2.167454 3.921742 11.001316 1.095377 3.437949 9.191195 2.179921 11.925537 10.278645 11.604732 10.949202 6.991691 7.198469 5.581615 6.302340 8.584016 9.028914 8.593764 2.509293 5.015478 0.000000 6.273917 4.993794 4.641564 7.950354 9.439614 11.760302 6.318872 6.728595 5.816650 3.435584 5.025224 7.250801 9.159778 10.302580 3.927763 2.170065 11.542547 3.438798 1.095580 10.430329 2.180588 12.728835 11.717567 12.808364 10.760250 7.984810 5.540056 4.112172 5.792078 7.612427 8.173716 6.949528 5.020042 2.508139 4.347077 0.000000 3.582867 6.122105 5.553329 2.693119 4.198707 4.688099 5.264207 3.918972 4.143238 6.535494 7.392150 6.165713 2.852135 2.207202 6.635533 7.670716 3.482243 7.844098 8.739540 1.096681 8.824050 3.935692 2.148907 3.435428 4.869127 1.944256 7.961387 8.063206 7.355935 6.800024 5.713351 6.941479 5.968121 7.848469 8.169600 9.648172 0.000000 6.296590 6.230266 5.351806 8.619441 10.519344 12.739085 7.513810 7.549436 6.282380 3.922831 6.336758 8.717818 9.958932 10.909236 3.446886 3.444487 12.278893 2.182236 2.181398 10.731971 1.095143 13.327098 11.911452 13.162887 11.887280 8.376143 7.143951 5.455478 6.781045 9.026450 9.575709 8.683846 4.355954 4.353044 2.514791 2.515357 9.786589 0.000000 8.197917 9.312666 9.425482 5.857985 4.820515 2.609324 7.966495 7.172070 8.206984 10.702080 10.396929 7.911214 4.625677 3.455850 11.184501 11.621050 2.162134 12.499062 12.895696 3.933273 13.307548 1.094126 3.456885 2.186784 3.941431 6.021779 10.499997 11.353072 10.338204 8.420520 6.899859 8.576123 10.635081 11.422747 12.982804 13.651674 5.029602 14.339593 0.000000 5.919835 8.572475 8.007627 5.023652 5.896687 5.335423 7.640916 6.337626 6.595956 8.931665 9.831511 8.381755 4.725814 3.447234 8.903778 10.064897 3.935880 10.021036 11.067623 2.165107 11.055382 3.438444 1.095129 2.188801 6.066872 4.396459 10.364268 10.523207 9.748896 8.994184 7.759468 9.151318 8.161505 10.258822 10.207985 11.973559 2.463641 11.956670 4.362201 0.000000 7.899637 9.928231 9.668952 6.244603 6.155342 4.592821 8.756930 7.649660 8.299023 10.773004 11.132652 9.112955 5.402374 3.941396 10.959084 11.826276 3.447027 12.168252 12.958004 3.440417 13.123051 2.166440 2.187127 1.095402 5.746583 5.976991 11.466137 11.968622 11.043441 9.683888 8.255715 9.848661 10.275319 11.840439 12.463694 13.803187 4.327664 14.080755 2.529995 2.514146 0.000000 7.196160 6.391940 7.156515 4.459420 2.094977 2.081472 4.990650 5.028535 6.484772 8.541622 7.129919 4.185335 3.306704 3.844793 9.486693 9.132049 3.313830 10.835540 10.532428 5.271547 11.317988 4.504758 6.063076 5.744233 1.095417 5.339246 6.844583 8.176318 7.190611 4.560215 3.093947 4.660709 9.269120 8.615382 11.610078 11.100394 5.947298 12.399811 4.624195 7.143366 6.664315 0.000000 0.5303275 0.1023326 0.0877159 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= 269 269 269 269 269 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 13915 LenP2D= 43418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.48D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 267 268 268 268 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1081.34831738357 -1081.19095629505 0.157361088517 -1081.61821886665 -0.427262571603 -1081.62950954533 -0.011290678676 -1081.75065280227 -0.121143256939 -1081.76151360869 -0.010860806418 -1081.76557298482 -0.004059376131 -1081.76597629142 -0.000403306598 -1081.76605968027 -0.000083388854 -1081.76597631035 0.000083369924 -1081.76597426472 0.000002045629 -1081.76597719913 -0.000002934417 -1081.76597715742 0.000000041718 -1081.76597724649 -0.000000089075 -1081.76597725597 -0.000000009476 -1081.76597725638 -0.000000000412 -1081.76597725643 -0.000000000055 -1081.76597725642 0.000000000017 -1081.76597726 18 1.077105611797e+03 -6.553649206778e+03 2.376884031616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18749159e-01 -4.76484390e-01 -8.84935090e-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 39 40 41 42 8 7 7 7 7 7 6 6 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 0.004794415 0.081518993 0.023883002 0.019583173 -0.005880365 0.012186146 -0.004079753 0.005132376 -0.015938822 -0.003992268 -0.002387038 0.014261249 -0.002691424 -0.000131592 -0.000130633 0.009014251 -0.006651077 0.003945320 -0.022726584 0.008794547 -0.004813894 -0.009278370 0.004656142 0.000948870 0.001729765 -0.081289329 -0.020951237 0.018397907 -0.003599734 0.007066543 -0.008206099 -0.005999341 -0.003007652 0.012670148 -0.014607646 -0.002742032 0.006386089 -0.000738860 -0.007033267 -0.006594745 0.001840298 -0.001395438 0.007134401 0.003613649 0.006513455 0.003988233 -0.006548634 -0.004698011 0.005415251 -0.008810785 0.005750367 -0.002877008 0.007978003 0.005211417 -0.006807988 -0.003597253 -0.005898796 -0.017586545 -0.006538814 -0.001479825 -0.010697569 0.003719043 0.000796178 -0.002705703 -0.017937920 0.006514269 0.013064287 0.010112615 -0.001026293 0.005206212 0.017144919 -0.005818195 -0.007162235 0.006075520 -0.002247075 0.001251218 -0.003002134 -0.000155323 0.000090681 0.000270046 0.000442721 0.002193480 0.001461923 -0.002730975 0.003665124 0.002582761 0.001401121 -0.000889115 0.001416907 -0.001547729 -0.000858491 0.001683207 0.001121672 -0.004503240 -0.000319236 -0.001686310 -0.000362878 -0.001990659 -0.000309414 0.002834935 -0.002480701 -0.001958435 -0.000754567 0.002538767 0.002474238 -0.002687868 -0.001669835 -0.002771573 -0.000943151 0.004330543 -0.002328964 -0.005123203 0.001427114 0.000237262 0.000249348 -0.001712696 0.000835779 -0.000675882 0.003945726 -0.001712839 0.002999205 0.000875418 0.000325472 0.001536561 0.004775132 -0.001532347 0.081518993 0.012481871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1081.78298651476 -1081.78306841958 -0.000081904818 -1081.78306830933 0.000000110250 -1081.78314075785 -0.000072448520 -1081.78313851672 0.000002241130 -1081.78314141008 -0.000002893366 -1081.78314135290 0.000000057185 -1081.78314143375 -0.000000080854 -1081.78314143437 -0.000000000616 -1081.78314143469 -0.000000000321 -1081.78314143471 -0.000000000024 -1081.78314143469 0.000000000018 -1081.78314143 12 1.076565029411e+03 -6.517903447265e+03 2.359178235414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85920 0.96907 0.87253 1.27186 1.02185 1.08403 0.44317 0.23257 0.40576 1.15940 0.83079 0.83823 0.79040 0.98644 0.84307 1.16865 0.09652 0.03506 0.38372 1.15923 0.83091 0.82417 0.76139 0.99246 0.88651 1.17756 0.12214 0.07074 0.42363 1.15905 0.83119 0.81865 0.74089 0.96186 1.01843 1.16232 0.06579 0.19900 0.43774 1.15967 0.83037 0.87747 0.74729 1.05403 1.00213 0.89806 0.14584 0.09018 0.31068 1.15980 0.83023 0.89031 0.75938 1.11365 0.93628 0.86627 0.21618 -0.01499 0.29062 1.17439 0.81403 0.76330 0.30344 0.79049 0.94153 0.82084 -0.11413 -0.05232 0.19952 1.17417 0.81410 0.74268 0.37972 0.83071 0.91845 0.88756 0.02146 0.00610 0.21546 1.17442 0.81399 0.78117 0.22294 0.85688 0.87418 0.79656 0.16011 0.08110 0.18411 1.17437 0.81410 0.76442 0.31740 0.80575 0.89248 0.88245 -0.07287 -0.01395 -0.01824 1.17425 0.81433 0.73464 0.72646 0.91441 0.85989 0.91667 0.17903 0.13829 0.19739 1.17414 0.81427 0.72129 0.72700 0.98003 0.85769 0.91686 0.27279 0.15020 0.19098 1.17436 0.81404 0.77181 0.26715 0.86832 0.90103 0.78939 0.04479 0.03571 0.17937 1.17427 0.81384 0.74542 0.48695 0.90446 0.90995 0.81342 -0.13020 -0.10802 0.21486 1.17437 0.81407 0.75407 0.55149 0.91670 0.85844 0.84493 0.09259 0.13714 0.21655 1.17435 0.81409 0.75003 0.53788 0.90301 0.88322 0.83946 0.06932 0.23466 0.17800 1.17439 0.81386 0.76448 0.39242 0.92878 0.87087 0.77510 0.00020 -0.00401 0.21229 1.17442 0.81413 0.75611 0.53191 0.89304 0.87150 0.83879 0.00919 0.18333 0.14167 1.17442 0.81415 0.75549 0.52776 0.90150 0.85571 0.84694 0.07563 0.08043 0.17813 1.17436 0.81401 0.74984 0.56712 0.94019 0.90641 0.77116 0.13568 0.02755 0.23802 1.17441 0.81418 0.75484 0.53582 0.91693 0.85450 0.83367 0.15148 0.10041 0.11284 1.17440 0.81401 0.75622 0.55124 0.93677 0.91773 0.75453 0.17248 0.03323 0.21983 1.17441 0.81411 0.75383 0.54636 0.90812 0.93652 0.76025 -0.01498 0.15729 0.23580 1.17443 0.81414 0.75769 0.52723 0.92727 0.92309 0.74988 0.07049 0.03563 0.23128 1.17445 0.81416 0.78261 0.46435 0.84707 0.95769 0.75704 0.21133 0.16668 0.21111 0.48256 0.16134 0.51097 0.23297 0.51091 0.21967 0.50876 0.25023 0.50772 0.26002 0.49239 0.16542 0.50709 0.26040 0.50975 0.20807 0.51345 0.22157 0.51525 0.25410 0.51563 0.25444 0.51721 0.26332 0.51536 0.25235 0.51138 0.22756 0.51526 0.25176 0.51514 0.25063 0.51703 0.24366 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 39 40 41 42 O N N N N N C C 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 -0.292544 -0.132269 -0.248745 -0.394933 -0.115746 -0.047738 0.358898 0.009573 0.054542 0.454087 -0.655368 -0.805232 0.154017 0.175040 -0.360348 -0.384024 0.071612 -0.214094 -0.210141 -0.324359 -0.249076 -0.330435 -0.271701 -0.211131 -0.386505 0.356100 0.256065 0.269427 0.241006 0.232264 0.342190 0.232505 0.282181 0.264974 0.230648 0.229930 0.219471 0.232291 0.261057 0.232980 0.234225 0.239308 0.00000 -1.60370978e+00 -5.27212031e-01 2.80920899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0762 -1.3400 0.7140 4.3498 -133.5402 -132.0473 -148.0405 19.5986 4.1756 2.3900 4.3358 5.8287 -10.1645 19.5986 4.1756 2.3900 -149.1310 -1.9163 72.3253 -6.8440 98.2427 16.5838 -26.7311 -1.9797 33.4511 -11.1056 -12216.1848 -2307.8202 -405.3821 186.8680 324.1986 -6.8976 -95.6287 66.5055 -138.6618 -2356.3733 -2329.3696 -492.3294 20.3667 -5.5437 -56.1892 0 -1081.7831414 3.427E-9 7.198E-6 3.2235792,4.3334797,-7.557059,14.5710626,3.1044367,1.7769193 C01 [X(C19H17N5O1)] -1.6037098 -0.527212 0.2809209 @ 0.000003046 -0.000003731 -0.000004443 -0.000003152 -0.000011605 -0.000015218 -0.000004021 0.000000459 0.000008808 -0.000005557 -0.000012533 0.000002963 0.000000507 -0.000005879 -0.000002219 0.000003740 -0.000005827 0.000007244 0.000020904 0.000020960 0.000011565 -0.000020610 -0.000007420 -0.000001610 0.000003562 0.000015360 0.000001038 0.000008737 0.000002948 0.000005277 0.000013190 0.000005308 0.000000674 -0.000012390 -0.000019540 -0.000021137 0.000002302 0.000013750 0.000006423 -0.000002823 -0.000000461 -0.000002455 0.000003560 0.000002999 -0.000004686 -0.000005791 -0.000001207 -0.000004621 0.000011379 0.000009258 0.000000161 0.000000849 0.000000712 0.000005014 -0.000000299 0.000001387 0.000001320 -0.000004931 -0.000013332 -0.000002512 -0.000000228 0.000001648 -0.000001147 -0.000006587 -0.000016987 0.000001031 0.000017643 0.000002030 0.000000300 -0.000009271 0.000015053 0.000003250 -0.000005705 0.000001657 -0.000014641 -0.000007068 -0.000005731 0.000006438 -0.000004398 -0.000004445 -0.000004338 0.000001437 0.000005283 0.000000075 0.000002116 -0.000002938 -0.000002770 -0.000004956 -0.000000819 0.000001659 0.000006573 0.000000941 0.000004264 -0.000008781 0.000002341 0.000007169 0.000000213 0.000000252 0.000002466 -0.000000160 0.000003366 -0.000000302 0.000000063 0.000000533 0.000001540 0.000000121 0.000002483 -0.000000208 0.000005277 0.000006953 -0.000001705 0.000000159 0.000003337 0.000000598 0.000001626 -0.000000291 -0.000000242 -0.000001210 -0.000001112 0.000001815 0.000001932 -0.000003900 0.000002070 -0.000000999 -0.000001261 0.000001094 314.23619999999977 AuxInfo=1/0/N:12,11,21,18,19,23,24,15,16,20,22,25,7,10,14,17,8,13,9,6,5,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,25.1/rA:42O1NNNN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s4s7;s1s3s8;s3;s2;s7;s4s5;s13;s10;s10;s6s14;s15;s16;s14;s18s19;s17;s20;s22s23;s5s6;s4;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000189280 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H17N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.23619999999977 0 1 AuxInfo=1/0/N:12,11,21,18,19,23,24,15,16,20,22,25,7,10,14,17,8,13,9,6,5,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,25.1/rA:42O1NNNN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s4s7;s1s3s8;s3;s2;s7;s4s5;s13;s10;s10;s6s14;s15;s16;s14;s18s19;s17;s20;s22s23;s5s6;s4;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31954.inp" -scrdir="/scratch/" chk=000189280-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 000189280 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 16 14 14 14 14 14 12 12 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 15.9949146 14.0030740 14.0030740 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 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 2 2 0 0 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 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| 0.000093 0.000031 0.103290 0.026674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.695780e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.3769998404 284 668 284 87 87 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 42 42 42 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 0 0 0 0 314.23619999999977 AuxInfo=1/0/N:12,11,21,18,19,23,24,15,16,20,22,25,7,10,14,17,8,13,9,6,5,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,25.1/rA:42O1NNNN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s4s7;s1s3s8;s3;s2;s7;s4s5;s13;s10;s10;s6s14;s15;s16;s14;s18s19;s17;s20;s22s23;s5s6;s4;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.559345 0.000000 2.411764 1.433434 0.000000 2.773786 3.686146 3.571202 0.000000 5.103732 4.746947 5.267700 2.367331 0.000000 6.919044 7.173783 7.569664 4.207757 2.444509 0.000000 3.561595 1.427148 2.307755 2.619734 3.327373 5.762612 0.000000 2.456834 2.285607 2.299698 1.405238 3.029832 5.273815 1.391787 0.000000 1.275537 2.320528 1.412408 2.385190 4.449014 6.561555 2.331414 1.471854 0.000000 3.053549 2.494413 1.429125 4.860978 6.654706 8.931206 3.652580 3.674938 2.536248 0.000000 4.745297 1.485160 2.465427 4.933610 5.716945 8.147435 2.515586 3.560852 3.567924 3.081924 0.000000 5.016288 2.513621 3.717329 3.486867 3.092197 5.452681 1.499694 2.655027 3.816293 4.974558 3.015063 0.000000 4.113657 4.702201 4.841602 1.375483 1.358583 2.832299 3.407589 2.557170 3.743541 6.172931 5.851643 3.748914 0.000000 4.779446 6.063184 6.011842 2.446584 2.458362 2.490689 4.831174 3.822503 4.756783 7.263092 7.245961 5.204207 1.464179 0.000000 3.064039 3.743781 2.450761 5.453664 7.501881 9.646777 4.753283 4.474013 3.087256 1.417704 4.231839 6.155288 6.822967 7.733069 0.000000 4.312286 2.940418 2.475253 5.844174 7.387822 9.722211 4.250963 4.591511 3.696858 1.418546 3.264398 5.340884 7.072813 8.240353 2.461506 0.000000 6.208575 7.153201 7.280471 3.725494 2.798083 1.400300 5.818067 5.014638 6.098327 8.578325 8.256795 5.867984 2.463967 1.443899 9.123651 9.489361 0.000000 4.326480 4.912590 3.739539 6.809054 8.861326 11.004713 6.040689 5.835855 4.452673 2.440637 5.229373 7.395717 8.179651 9.056600 1.410491 2.826406 10.458484 0.000000 5.285419 4.336612 3.758212 7.129406 8.770226 11.076117 5.658835 5.930232 4.897331 2.444808 4.482893 6.738634 8.393578 9.497381 2.832230 1.411128 10.783499 2.443564 0.000000 4.502562 6.605035 6.240999 2.951038 3.789126 3.773780 5.562419 4.327423 4.861274 7.336994 7.851759 6.225574 2.566472 1.428112 7.563757 8.418140 2.475733 8.813529 9.559807 0.000000 5.299509 5.159386 4.256682 7.553225 9.435393 11.668120 6.428230 6.461796 5.210417 2.827690 5.338675 7.654575 8.889857 9.869802 2.455785 2.452541 11.230393 1.414636 1.414093 9.744205 0.000000 7.152396 8.480945 8.490729 4.922188 4.225555 2.428072 7.182058 6.279401 7.229190 9.735748 9.613870 7.292114 3.782433 2.479578 10.163499 10.695046 1.427567 11.465936 11.943824 2.839577 12.303904 0.000000 5.730529 8.005055 7.604641 4.349887 4.912737 4.240461 6.955409 5.728462 6.210144 8.651032 9.247946 7.557293 3.829876 2.455829 8.784262 9.744129 2.840775 9.984129 10.841029 1.401102 10.957442 2.450359 0.000000 6.954318 8.848971 8.630641 5.169504 5.088772 3.713626 7.665031 6.574386 7.277079 9.768474 10.049445 8.022421 4.307077 2.846052 10.016271 10.808329 2.453194 11.256839 11.970488 2.453535 12.183155 1.398960 1.426959 0.000000 6.381460 6.077682 6.646394 3.608742 1.379343 1.341905 4.652676 4.404596 5.806446 8.031730 6.971502 4.172798 2.339606 2.749682 8.871983 8.736545 2.320070 10.232149 10.120467 4.176156 10.805802 3.625502 4.993889 4.773155 0.000000 2.197723 4.178773 3.700361 1.031144 3.281966 4.774840 3.368024 1.993806 2.322413 4.821366 5.462341 4.427704 2.064075 2.584831 5.168118 5.920970 4.010855 6.480031 7.097877 2.541701 7.346013 4.996139 3.907858 4.957069 4.402881 0.000000 5.606864 2.106864 3.378291 5.361850 5.705608 8.109703 2.768266 4.053838 4.367060 4.034838 1.100212 2.701447 6.084447 7.532046 5.268983 3.980654 8.399633 6.217490 5.173985 8.301357 6.183617 9.800279 9.692986 10.372539 6.852059 6.036250 0.000000 5.072650 2.123863 2.689248 5.734215 6.714310 9.152931 3.423543 4.333527 4.019929 2.749922 1.100182 4.033776 6.758643 8.120497 3.852444 2.611367 9.198858 4.608507 3.635468 8.618618 4.524376 10.534028 10.012476 10.894302 7.995534 6.142808 1.786354 0.000000 4.830890 2.157562 2.831650 4.998594 5.787114 8.144661 2.861575 3.725440 3.735969 3.534566 1.108109 3.330161 5.887315 7.229576 4.417485 4.010025 8.229849 5.477226 5.149176 7.808828 5.791533 9.557670 9.177927 9.974828 7.010583 5.496263 1.803745 1.799028 0.000000 5.568376 2.896592 4.126207 4.167715 3.697490 5.944364 2.169130 3.317073 4.360913 5.343111 2.877906 1.107579 4.404928 5.825044 6.462711 5.734774 6.429213 7.694084 7.095814 6.853842 7.975251 7.841797 8.167563 8.602667 4.660590 5.081148 2.454876 3.951434 2.906938 0.000000 5.254820 3.408927 4.421910 3.169924 2.120653 4.392996 2.117042 2.798702 4.187817 5.757941 4.072045 1.101841 3.035962 4.429830 6.861947 6.224159 4.918218 8.155341 7.632396 5.596155 8.500073 6.345392 6.857543 7.178015 3.091524 4.190870 3.798256 5.099269 4.286642 1.791163 0.000000 5.633127 2.768483 4.098764 4.284711 3.819109 6.083235 2.159042 3.398091 4.412750 5.171231 3.164524 1.105941 4.540280 5.974047 6.478673 5.243654 6.580505 7.604374 6.593063 7.004493 7.662962 7.999566 8.325540 8.764644 4.784476 5.194728 2.582849 4.027515 3.758753 1.789678 1.807314 0.000000 2.533045 4.046331 2.663808 5.070720 7.236335 9.252100 4.807903 4.279898 2.853100 2.175764 4.617446 6.254901 6.433711 7.217861 1.092520 3.446926 8.629744 2.184925 3.924580 6.932388 3.450530 9.594575 8.098693 9.364927 8.577157 4.657115 5.690583 4.444431 4.593297 6.529064 6.846707 6.746869 0.000000 4.754100 2.634459 2.706519 5.782091 7.022711 9.384650 3.893038 4.491668 3.925831 2.179815 2.940227 4.759215 6.887653 8.140589 3.449427 1.094920 9.292178 3.920348 2.183522 8.484807 3.447389 10.556282 9.836967 10.797662 8.324299 6.027507 3.389226 2.392572 3.898963 5.202850 5.671739 4.473032 4.344462 0.000000 4.795712 5.866776 4.615609 7.437049 9.592296 11.643614 6.920369 6.582349 5.144105 3.430866 6.175003 8.313143 8.811856 9.574215 2.167453 3.921741 11.001316 1.095377 3.437949 9.191194 2.179920 11.925537 10.278645 11.604732 10.949202 6.991690 7.198469 5.581614 6.302340 8.584015 9.028913 8.593764 2.509292 5.015477 0.000000 6.273917 4.993794 4.641564 7.950354 9.439614 11.760302 6.318872 6.728595 5.816650 3.435584 5.025224 7.250800 9.159778 10.302580 3.927763 2.170065 11.542548 3.438799 1.095580 10.430329 2.180588 12.728836 11.717567 12.808365 10.760251 7.984811 5.540057 4.112171 5.792078 7.612427 8.173716 6.949528 5.020042 2.508139 4.347077 0.000000 3.582867 6.122106 5.553329 2.693120 4.198708 4.688099 5.264208 3.918973 4.143239 6.535494 7.392150 6.165714 2.852136 2.207202 6.635534 7.670716 3.482243 7.844098 8.739540 1.096680 8.824050 3.935692 2.148906 3.435428 4.869128 1.944257 7.961388 8.063207 7.355936 6.800024 5.713352 6.941480 5.968121 7.848470 8.169600 9.648173 0.000000 6.296590 6.230266 5.351807 8.619442 10.519344 12.739086 7.513810 7.549436 6.282380 3.922832 6.336759 8.717818 9.958932 10.909235 3.446886 3.444487 12.278893 2.182237 2.181399 10.731971 1.095143 13.327098 11.911452 13.162888 11.887281 8.376143 7.143952 5.455478 6.781046 9.026450 9.575709 8.683847 4.355954 4.353044 2.514790 2.515358 9.786589 0.000000 8.197917 9.312666 9.425482 5.857985 4.820515 2.609324 7.966495 7.172071 8.206984 10.702079 10.396928 7.911214 4.625678 3.455851 11.184502 11.621050 2.162134 12.499061 12.895696 3.933273 13.307548 1.094126 3.456886 2.186785 3.941431 6.021779 10.499997 11.353072 10.338204 8.420520 6.899859 8.576124 10.635081 11.422747 12.982803 13.651674 5.029602 14.339594 0.000000 5.919836 8.572475 8.007627 5.023652 5.896687 5.335423 7.640916 6.337626 6.595956 8.931664 9.831511 8.381756 4.725815 3.447235 8.903779 10.064897 3.935881 10.021035 11.067622 2.165107 11.055382 3.438445 1.095129 2.188801 6.066872 4.396459 10.364268 10.523208 9.748897 8.994184 7.759468 9.151319 8.161505 10.258823 10.207985 11.973559 2.463641 11.956670 4.362201 0.000000 7.899637 9.928232 9.668952 6.244604 6.155343 4.592822 8.756931 7.649661 8.299023 10.773004 11.132652 9.112956 5.402375 3.941397 10.959084 11.826276 3.447028 12.168252 12.958004 3.440417 13.123051 2.166441 2.187128 1.095402 5.746583 5.976991 11.466138 11.968622 11.043442 9.683888 8.255715 9.848662 10.275320 11.840439 12.463694 13.803187 4.327664 14.080755 2.529995 2.514146 0.000000 7.196160 6.391940 7.156515 4.459421 2.094977 2.081472 4.990651 5.028536 6.484772 8.541623 7.129919 4.185336 3.306704 3.844793 9.486694 9.132049 3.313830 10.835540 10.532428 5.271548 11.317988 4.504757 6.063076 5.744234 1.095418 5.339247 6.844584 8.176319 7.190611 4.560215 3.093947 4.660709 9.269121 8.615383 11.610078 11.100394 5.947298 12.399812 4.624195 7.143367 6.664315 0.000000 C19H17N5O 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 0 0 0 0 314.23619999999977 AuxInfo=1/0/N:12,11,21,18,19,23,24,15,16,20,22,25,7,10,14,17,8,13,9,6,5,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,25.1/rA:42O1NNNN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s4s7;s1s3s8;s3;s2;s7;s4s5;s13;s10;s10;s6s14;s15;s16;s14;s18s19;s17;s20;s22s23;s5s6;s4;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5303275 0.1023326 0.0877159 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= 17020 NPrTT= 88147 LenC2= 13915 LenP2D= 43418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.48D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 267 268 268 268 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1081.37083461485 -1081.09427408532 0.276560529534 -1081.61567023273 -0.521396147406 -1081.64515632633 -0.029486093604 -1081.76069683974 -0.115540513414 -1081.77801491355 -0.017318073811 -1081.78243523602 -0.004420322466 -1081.78288315304 -0.000447917025 -1081.78300714150 -0.000123988458 -1081.78301137057 -0.000004229069 -1081.78312382969 -0.000112459124 -1081.78312377865 0.000000051041 -1081.78312422141 -0.000000442755 -1081.78312439021 -0.000000168802 -1081.78312448085 -0.000000090645 -1081.78312448548 -0.000000004622 -1081.78312448558 -0.000000000102 -1081.78312448563 -0.000000000053 -1081.78312448566 -0.000000000027 -1081.78312449 19 1.076565116069e+03 -6.517903208610e+03 2.359177968215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517694. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.18D+03 2.44D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 3.34D+02 4.15D+00. 126 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.21D+00 9.95D-02. 126 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 8.01D-04 1.93D-03. 99 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.32D-07 3.13D-05. 16 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.41D-11 2.43D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.76D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 621 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.559 -13.972 278.103 -5.112 14.616 119.935 750.135 -45.394 629.800 -17.363 57.659 207.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4678.500S 2017-10-24T17:28:17.000+02:00 -18.74268 -14.08432 -14.08383 -14.04976 -13.99729 -13.99108 -10.00442 -9.99675 -9.96666 -9.96560 -9.95730 -9.95611 -9.94995 -9.94859 -9.93339 -9.92369 -9.92014 -9.91901 -9.91893 -9.91873 -9.91634 -9.91458 -9.91447 -9.91145 -9.89577 -0.99062 -0.93495 -0.91463 -0.87524 -0.82364 -0.80734 -0.78013 -0.77643 -0.74679 -0.70531 -0.69456 -0.68784 -0.68531 -0.65582 -0.64112 -0.61328 -0.59524 -0.57603 -0.57070 -0.56057 -0.53868 -0.52446 -0.50698 -0.50648 -0.47471 -0.46590 -0.45861 -0.44877 -0.44293 -0.43058 -0.41680 -0.41408 -0.41149 -0.40168 -0.39675 -0.39513 -0.39051 -0.38553 -0.38396 -0.37917 -0.37428 -0.36987 -0.35789 -0.34909 -0.34568 -0.33239 -0.33192 -0.32701 -0.32117 -0.31720 -0.31465 -0.29587 -0.27700 -0.25209 -0.24474 -0.23905 -0.23828 -0.22287 -0.21936 -0.20117 -0.19730 -0.17633 -0.08558 -0.06465 -0.06001 -0.04819 -0.03545 -0.01621 0.02571 0.04686 0.05333 0.06167 0.07660 0.08288 0.08482 0.09500 0.10208 0.10585 0.11854 0.12240 0.12475 0.12520 0.12991 0.13238 0.13492 0.14147 0.14342 0.15054 0.15357 0.15696 0.16452 0.16764 0.17176 0.18205 0.18587 0.19603 0.20081 0.20751 0.21077 0.21380 0.21830 0.22657 0.23051 0.23875 0.24396 0.24940 0.25434 0.26115 0.26302 0.26953 0.27077 0.27348 0.27620 0.28007 0.28672 0.29366 0.30038 0.30713 0.31175 0.31427 0.32018 0.32616 0.33378 0.33920 0.34333 0.34708 0.35177 0.35590 0.35687 0.35947 0.36574 0.36928 0.37083 0.37413 0.38105 0.38319 0.38648 0.38884 0.39682 0.39807 0.40299 0.40832 0.41436 0.41605 0.42324 0.42513 0.43049 0.43549 0.43606 0.43932 0.45347 0.47086 0.47760 0.49211 0.49485 0.49852 0.51703 0.52063 0.52836 0.53523 0.56159 0.57181 0.57548 0.58352 0.59427 0.59938 0.60968 0.61138 0.61606 0.62205 0.63445 0.63587 0.64752 0.64903 0.66721 0.68905 0.69615 0.71283 0.72307 0.73291 0.74273 0.74619 0.76702 0.79666 0.81183 0.82697 0.83331 0.84670 0.86543 0.88642 0.89692 0.90491 0.91020 0.91285 0.92385 0.93032 0.94155 0.95504 0.96201 0.97965 0.98092 0.99384 1.00396 1.02702 1.03326 1.03802 1.04890 1.07951 1.09306 1.09846 1.11869 1.12008 1.13027 1.13766 1.14947 1.15907 1.17625 1.18021 1.20029 1.21503 1.25375 1.25868 1.29587 1.30913 1.32575 1.35163 1.39549 1.44572 1.46145 1.48778 1.50230 1.53584 1.55185 1.71837 22.28628 22.30649 22.37400 22.48836 22.51161 22.52886 22.53559 22.54813 22.56456 22.56935 22.60571 22.62197 22.64409 22.66752 22.66925 22.69532 22.71453 22.76023 22.76924 31.47184 31.49880 31.52287 31.54627 31.57063 41.56751 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 39 40 41 42 O N N N N N C C 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 -0.292573 -0.132230 -0.248905 -0.394981 -0.115681 -0.047698 0.358821 0.009701 0.054602 0.454160 -0.655359 -0.805315 0.153998 0.175127 -0.360227 -0.384104 0.071599 -0.214135 -0.210074 -0.324374 -0.249073 -0.330380 -0.271714 -0.211139 -0.386679 0.356106 0.256046 0.269438 0.241006 0.232285 0.342204 0.232519 0.282107 0.265008 0.230652 0.229894 0.219467 0.232293 0.261060 0.232985 0.234229 0.239332 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 22 23 24 25 O N N N N N C C C C C C C C C C C C C C C C C C C -0.292573 -0.132230 -0.248905 -0.038874 -0.115681 -0.047698 0.358821 0.009701 0.054602 0.454160 0.111132 0.001692 0.153998 0.175127 -0.078121 -0.119096 0.071599 0.016517 0.019821 -0.104907 -0.016780 -0.069319 -0.038729 0.023090 -0.147348 0.00000 -1.61992008e+00 4.43702983e-01 -3.28652269e-01 4.33558737e+02 -1.39715452e+01 2.78102818e+02 -5.11224329e+00 1.46155072e+01 1.19934672e+02 -6.9115 -1.2255 -0.0006 -0.0004 0.0006 3.1778 16.5419 28.7126 52.3085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0066 28.6992 52.3032 57.6801 65.9768 91.0286 105.9998 139.0128 154.9583 170.7574 173.3998 183.1562 196.4109 226.9410 244.9495 260.4464 277.3845 296.3889 328.7698 368.8610 390.5149 408.7535 418.0364 431.4252 443.2925 470.3352 497.4086 502.6094 522.3289 561.2011 577.7863 585.6719 609.4692 614.2477 618.2289 649.4081 671.3786 692.9733 706.2982 717.5670 741.8544 758.9817 768.3269 774.3757 803.5857 804.0374 820.3133 844.9798 875.5945 892.1565 912.4661 920.8071 938.8649 958.9168 973.7221 986.5372 993.0617 996.6741 1009.7074 1024.3445 1034.1863 1043.5610 1054.1779 1068.2636 1088.4862 1104.9925 1110.6782 1125.8266 1173.4933 1176.6423 1179.9037 1186.6889 1195.2467 1202.8378 1247.7401 1271.4343 1289.3216 1311.0923 1321.9825 1345.7161 1356.1391 1373.9102 1385.6566 1397.5979 1406.0601 1419.4227 1432.3921 1437.4596 1445.4065 1460.0286 1471.5060 1479.9644 1485.1635 1487.8639 1498.6198 1516.3100 1562.9316 1575.9932 1591.6354 1606.7675 1615.9742 1622.7741 1659.5705 2958.1377 2972.2351 3044.1926 3073.6039 3088.5107 3118.9660 3130.2581 3131.1381 3139.2631 3141.3735 3143.9977 3154.9463 3158.7374 3167.3315 3174.6682 3186.4729 3400.2645 5.0902 5.5494 4.4344 4.8232 4.7946 3.9690 4.8792 2.3356 2.9057 2.7265 2.0183 5.9617 4.7414 1.4704 3.0253 5.5019 4.3559 4.3242 2.5803 5.5729 5.2822 2.9711 5.2734 3.3607 4.9743 3.5876 4.2480 5.7070 7.5186 5.0031 5.7135 3.0955 6.2447 6.1683 6.4966 6.4350 4.2429 2.8185 3.9351 6.0529 1.4717 2.3036 2.8210 1.3138 5.8363 3.1429 7.1726 1.2636 1.6735 4.9218 1.9884 2.1203 1.4343 1.3855 1.3653 5.0253 1.3745 1.3335 3.7428 3.0519 2.0261 2.1020 1.4458 2.8557 1.8222 1.7904 2.0317 1.9841 1.0523 1.2101 2.6413 1.1541 3.0107 2.9876 2.6624 3.6540 2.4383 3.3281 1.4674 3.8429 3.7918 2.2570 8.5916 2.1357 1.5902 2.3487 1.1719 2.2944 2.1902 1.0971 1.0940 2.8215 1.8223 1.2484 1.0636 5.7330 7.3441 3.1673 5.2849 5.0085 6.9055 5.1535 8.3092 1.0365 1.0439 1.0972 1.1009 1.0897 1.0879 1.0996 1.0871 1.0887 1.0893 1.0917 1.0941 1.0948 1.0992 1.0991 1.0967 1.0743 0.0008 0.0027 0.0071 0.0095 0.0123 0.0194 0.0323 0.0266 0.0411 0.0468 0.0358 0.1178 0.1078 0.0446 0.1069 0.2199 0.1975 0.2238 0.1643 0.4467 0.4746 0.2925 0.5430 0.3685 0.5759 0.4676 0.6192 0.8494 1.2086 0.9284 1.1238 0.6256 1.3667 1.3712 1.4630 1.5989 1.1268 0.7975 1.1566 1.8363 0.4772 0.7819 0.9812 0.4642 2.2205 1.1971 2.8437 0.5315 0.7559 2.3081 0.9754 1.0592 0.7449 0.7506 0.7627 2.8817 0.7987 0.7804 2.2482 1.8868 1.2767 1.3487 0.9466 1.9201 1.2720 1.2880 1.4767 1.4817 0.8538 0.9871 2.1665 0.9576 2.5342 2.5468 2.4421 3.4802 2.3881 3.3706 1.5110 4.1003 4.1087 2.5101 9.7193 2.4578 1.8523 2.7881 1.4166 2.7932 2.6960 1.3779 1.3957 3.6411 2.3682 1.6282 1.4074 7.7661 10.5698 4.6350 7.8882 7.6184 10.6246 7.9960 13.4835 5.3438 5.4336 5.9905 6.1274 6.1243 6.2352 6.3479 6.2794 6.3213 6.3332 6.3577 6.4164 6.4361 6.4971 6.5266 6.5609 7.3183 2.1254 2.3538 0.5894 4.7768 0.3428 0.1603 1.7797 8.6497 0.7371 0.8166 0.1831 0.1327 12.9525 1.8489 1.6205 1.2358 0.8291 23.7250 2.9149 9.6284 6.1500 0.7531 7.9399 8.0423 3.9911 3.2189 6.3978 6.3786 0.1526 31.9679 14.0049 0.4075 21.2080 2.2904 43.4751 2.1434 9.9791 13.3739 28.2888 13.6362 12.8385 76.3488 23.3400 143.4719 2.5740 15.8984 8.1245 0.9731 0.3078 6.5722 3.3722 6.6944 8.6288 4.5358 0.7857 0.1829 0.4449 0.2842 22.0577 3.7839 0.6985 1.2044 2.4547 11.9109 15.8662 31.8645 23.7950 7.1460 0.1734 2.3336 60.5321 0.0589 5.4434 31.8481 17.1937 190.6112 12.3739 75.0305 11.4447 3.3180 236.3172 9.0575 1.1778 72.3925 34.6710 163.2288 4.9984 5.5960 20.3265 4.5853 77.4812 57.0170 145.1579 42.6919 17.6715 165.4477 189.4051 798.0791 39.7871 23.9578 111.4038 61.0948 37.7758 86.2010 80.7165 24.6773 23.8886 13.3177 3.3884 10.3779 1.0877 9.9755 11.2431 30.5502 24.8985 16.4973 22.0371 22.4950 1.9024 135.7558 8 7 7 7 7 7 6 6 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 0.00 -0.01 -0.01 0.00 0.00 -0.09 0.00 -0.01 -0.04 0.00 -0.01 -0.08 -0.02 -0.01 0.13 -0.03 -0.01 0.24 0.00 -0.01 -0.11 0.00 -0.01 -0.07 0.00 -0.01 -0.03 0.00 0.00 0.02 -0.01 -0.03 -0.11 0.01 0.00 -0.19 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.02 0.08 0.03 0.04 0.01 -0.01 0.00 0.10 -0.01 -0.01 0.13 0.03 0.05 0.07 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