Gaussian 09 GINC-KIMIK2076 CBGUSER 000198981 EM64L-G09RevD.01 3-Nov-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 292.2074999999998 0 1 AuxInfo=1/0/N:12,23,16,19,21,22,9,10,15,8,11,20,7,13,18,17,14,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4s9;s3;s7;s11;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5;s6;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28799.inp" -scrdir="/scratch/" chk=000198981.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 000198981 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 16 16 14 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R46 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 18 19 20 20 21 21 22 22 23 17 20 18 20 7 9 11 8 10 14 14 21 14 22 8 12 24 25 26 10 27 28 29 30 13 31 32 33 34 35 15 16 17 36 19 37 18 19 38 39 40 23 41 23 42 43 1.3897 1.4654 1.3908 1.4649 1.511 1.5029 1.5018 1.489 1.491 1.4002 1.3924 1.3525 1.3923 1.3527 1.5543 1.5324 1.1216 1.1144 1.1138 1.5393 1.1139 1.1116 1.1141 1.1148 1.5113 1.1179 1.1129 1.0962 1.0985 1.0962 1.4208 1.3958 1.3743 1.0893 1.4149 1.0892 1.4273 1.3757 1.0856 1.0978 1.0977 1.4038 1.0979 1.4035 1.0978 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 A80 A81 A82 17 18 7 7 9 8 8 10 14 14 3 3 3 8 8 12 4 4 4 7 7 25 3 3 3 10 10 27 4 4 4 9 9 29 3 3 3 13 13 31 7 7 7 33 33 34 11 11 15 4 4 5 13 13 17 13 13 19 1 1 15 2 2 17 16 16 18 1 1 1 2 2 39 5 5 23 6 6 23 21 21 22 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 20 20 9 11 11 10 14 14 21 22 8 12 24 12 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 15 16 16 5 6 6 17 36 36 19 37 37 15 18 18 17 19 19 18 38 38 2 39 40 39 40 40 23 41 41 23 42 42 22 43 43 106.0608 105.9585 110.7429 111.6127 109.6191 111.1158 118.8562 118.8391 117.0797 117.0682 108.4035 110.5596 111.4784 108.3821 108.664 109.2779 112.0096 106.9573 110.445 110.2259 110.0634 106.9729 110.0543 107.8437 113.0651 109.0035 109.9313 106.8014 111.0113 110.7035 106.99 110.4353 110.5126 107.0592 110.6526 108.3034 112.6873 107.8293 110.9413 106.1758 111.1775 111.369 111.9817 107.7741 107.1697 107.1332 118.8013 119.7454 121.4307 118.1243 118.2192 123.399 116.1531 120.8293 123.0102 122.0973 120.0451 117.8576 127.9253 109.8386 122.2361 109.9519 128.088 121.9599 116.1221 121.5462 122.3317 108.1901 107.8587 107.8589 107.8947 107.8963 116.8712 122.6168 115.8601 121.5216 122.6243 115.8497 121.5244 117.1476 121.4167 121.435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 20 20 17 17 17 20 20 18 18 18 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 10 10 10 14 14 14 8 8 8 14 14 14 8 8 10 10 21 21 14 14 22 22 14 14 3 3 3 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 3 3 3 27 27 27 28 28 28 3 3 31 31 32 32 11 11 16 16 11 11 15 15 13 13 36 36 13 13 37 37 1 1 15 15 2 2 17 17 5 5 41 41 6 6 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 17 17 20 20 20 18 18 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 21 21 14 14 22 22 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 15 18 2 39 40 17 19 1 39 40 8 12 24 8 12 24 10 27 28 10 27 28 13 31 32 13 31 32 7 25 26 7 25 26 9 29 30 9 29 30 5 6 5 6 4 6 23 41 4 5 23 42 4 25 26 4 25 26 4 25 26 33 34 35 33 34 35 33 34 35 4 29 30 4 29 30 4 29 30 15 16 15 16 15 16 17 36 17 36 19 37 19 37 1 18 1 18 18 38 18 38 2 19 2 19 16 38 16 38 22 43 22 43 21 43 21 43 -179.9076 0.048 -0.0369 -116.5035 116.4317 0.0177 -179.8692 0.0117 116.4549 -116.4326 58.279 176.9482 -61.2822 -179.2933 -60.624 61.1455 -59.2659 -178.0605 64.092 177.1516 58.357 -59.4904 169.4968 51.5062 -65.6439 -67.4332 174.5762 57.4261 56.1481 -64.7226 179.2134 -87.2862 151.843 35.779 -55.5957 -178.6204 65.0586 87.8457 -35.1791 -151.5 163.505 -22.124 22.8823 -162.7467 171.168 -2.8898 1.0584 -179.3751 -171.1532 2.8993 -1.0784 179.3648 -56.8609 62.0986 179.8585 -176.8991 -57.9395 59.8203 64.4507 -176.5898 -58.8299 -171.7689 -51.5617 68.3774 -53.0867 67.1206 -172.9403 65.1741 -174.6187 -54.6795 57.1287 -179.6922 -61.4203 175.2099 -61.611 56.6609 -68.0414 55.1377 173.4096 -47.5015 134.2017 70.7783 -107.5185 -173.346 8.3573 -178.1279 2.836 0.139 -178.8971 177.9563 -1.9969 -0.2945 179.7523 -179.9545 0.0948 -0.9415 179.1078 0.1963 -179.8624 -179.8495 0.0918 -0.0427 179.8524 179.9159 -0.189 179.9135 -0.0273 0.0388 -179.9021 0.5877 -179.7195 -178.9546 0.7381 -0.5771 179.7302 178.955 -0.7377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13274 LenP2D= 41819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.88D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00327 0.00468 0.00571 0.00603 0.00705 0.00772 0.00984 0.01535 0.01610 0.01691 0.01809 0.01850 0.01955 0.02022 0.02031 0.02040 0.02043 0.02093 0.02103 0.02146 0.02164 0.02198 0.02234 0.02286 0.02641 0.03709 0.04387 0.04469 0.04830 0.04943 0.05100 0.05344 0.05394 0.05592 0.05683 0.06053 0.06225 0.06432 0.07312 0.08276 0.08829 0.08957 0.09119 0.09540 0.09848 0.10037 0.11026 0.11571 0.11841 0.13405 0.14397 0.15722 0.15909 0.15994 0.15999 0.16000 0.16000 0.16011 0.16012 0.16048 0.16086 0.17399 0.20201 0.21466 0.22121 0.22434 0.23154 0.23389 0.23499 0.24517 0.24758 0.24985 0.24989 0.25002 0.25482 0.26078 0.26858 0.27177 0.28981 0.29530 0.31331 0.31438 0.31598 0.31864 0.32038 0.32124 0.32171 0.32182 0.32329 0.32404 0.32608 0.32859 0.33268 0.33811 0.33884 0.33920 0.33928 0.33938 0.33985 0.34140 0.34193 0.34922 0.34929 0.35332 0.35617 0.35763 0.36531 0.38371 0.40515 0.41238 0.42213 0.43992 0.44792 0.44926 0.45869 0.46018 0.46464 0.48119 0.48835 0.50758 0.51957 0.54584 RFO step: Lambda=-1.01690986D-07. 1 2 3 0.00121837 0.00000172 0.00000000 0.00000136 0.00000045 0.00000045 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 R46 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 A75 A76 A77 A78 A79 A80 A81 A82 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.68254 2.80998 2.68112 2.81186 2.82968 2.81281 2.80754 2.77867 2.78394 2.60343 2.61774 2.56564 2.61834 2.56557 2.93134 2.91327 2.11922 2.09883 2.07900 2.90411 2.08660 2.11573 2.07905 2.09609 2.88580 2.08716 2.11625 2.08837 2.08898 2.08505 2.69648 2.67506 2.63361 2.06528 2.69096 2.07128 2.66797 2.63693 2.06519 2.08568 2.08664 2.67474 2.07227 2.67444 2.07233 2.06341 1.84414 1.84095 1.93950 1.99663 1.93530 1.99959 2.14058 2.14301 2.03060 2.03054 1.90120 1.96401 1.92341 1.89149 1.87624 1.90518 1.95131 1.90745 1.88595 1.88636 1.92845 1.90389 1.94042 1.89181 1.94057 1.90470 1.90420 1.88087 1.91111 1.89155 1.90663 1.94402 1.90574 1.90444 1.96744 1.88269 1.95400 1.89134 1.90266 1.86161 1.91535 1.92339 1.96982 1.89028 1.86798 1.89466 2.08306 2.10179 2.09735 2.05077 2.05176 2.18066 2.04697 2.09528 2.14078 2.12840 2.08160 2.07319 2.22425 1.92547 2.13346 1.93105 2.22986 2.12222 2.03794 2.12569 2.11954 1.88287 1.90271 1.90245 1.90173 1.90232 1.96986 2.14970 2.01830 2.11519 2.14972 2.01843 2.11503 2.02512 2.12906 2.12900 -3.13184 0.01309 -0.02181 -2.08453 2.04146 -0.01466 3.13742 0.02236 2.08570 -2.04100 1.00019 3.09812 -1.05420 -3.07506 -0.97714 1.15373 -1.03903 -3.13253 1.08632 3.00283 0.90933 -1.15500 2.89113 0.80370 -1.23925 -1.18194 3.01381 0.97086 0.93504 -1.15260 3.06089 -2.20666 1.98889 -0.08081 -0.92974 -3.05353 1.15652 2.21195 0.08817 -1.98497 -3.13527 0.00516 0.00621 -3.13655 3.13358 -0.00676 0.00058 -3.14081 -3.13347 0.00686 -0.00080 3.14099 -0.93680 1.16321 -3.03801 -3.07892 -0.97891 1.10305 1.14720 -3.03598 -0.95401 -2.92599 -0.84584 1.27551 -0.82247 1.25769 -2.90415 1.21605 -2.98698 -0.86563 0.96690 3.05881 -1.11991 3.05273 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0.00007 0.00009 -0.00019 -0.00006 -0.00004 0.00004 0.00016 0.00009 0.00006 0.00008 -0.00017 -0.00024 0.00008 0.00019 -0.00009 -0.00023 0.00004 0.00018 0.00000 0.00011 0.00004 -0.00010 0.00011 -0.00009 -0.00003 0.00007 0.00001 -0.00008 -0.00007 -0.00007 0.00019 0.00001 -0.00002 0.00009 -0.00002 0.00003 -0.00003 -0.00005 -0.00001 0.00006 -0.00005 0.00010 0.00007 -0.00017 -0.00001 -0.00010 0.00011 0.00004 0.00000 -0.00004 -0.00005 0.00003 0.00002 0.00000 -0.00007 0.00006 -0.00006 -0.00001 0.00007 0.00009 -0.00010 -0.00007 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00208 0.00254 -0.00406 -0.00407 -0.00402 -0.00255 -0.00196 0.00405 0.00400 0.00408 0.00029 0.00018 0.00023 -0.00045 -0.00056 -0.00051 -0.00027 -0.00029 -0.00030 0.00055 0.00053 0.00052 0.00043 0.00056 0.00064 -0.00028 -0.00015 -0.00007 -0.00004 0.00016 -0.00001 -0.00151 -0.00131 -0.00148 0.00014 0.00029 0.00020 0.00161 0.00176 0.00167 0.00075 0.00080 -0.00084 -0.00079 0.00011 0.00005 0.00018 -0.00026 -0.00016 -0.00011 -0.00007 0.00021 -0.00015 -0.00017 -0.00004 0.00001 -0.00001 0.00012 -0.00021 -0.00023 -0.00010 -0.00034 -0.00026 -0.00028 -0.00058 -0.00050 -0.00052 -0.00031 -0.00023 -0.00025 0.00003 -0.00013 -0.00012 -0.00020 -0.00036 -0.00034 0.00003 -0.00012 -0.00011 0.00041 0.00050 0.00027 0.00036 0.00035 0.00044 0.00013 0.00023 0.00004 0.00014 -0.00005 -0.00002 0.00005 0.00007 0.00050 -0.00001 0.00039 -0.00012 -0.00016 -0.00014 -0.00018 -0.00016 0.00001 -0.00054 0.00044 -0.00011 -0.00046 -0.00048 0.00019 0.00017 -0.00033 -0.00036 0.00012 0.00010 0.00028 0.00030 -0.00001 0.00001 2.68278 2.81004 2.68142 2.81175 2.83008 2.81319 2.80787 2.77872 2.78391 2.60332 2.61784 2.56564 2.61841 2.56558 2.93130 2.91317 2.11917 2.09881 2.07905 2.90405 2.08660 2.11569 2.07910 2.09606 2.88577 2.08720 2.11622 2.08839 2.08890 2.08501 2.69650 2.67515 2.63364 2.06525 2.69091 2.07127 2.66780 2.63695 2.06515 2.08559 2.08675 2.67468 2.07226 2.67435 2.07232 2.06341 1.84400 1.84085 1.93935 1.99623 1.93508 1.99969 2.14051 2.14299 2.03066 2.03064 1.90102 1.96395 1.92337 1.89153 1.87640 1.90527 1.95138 1.90754 1.88579 1.88612 1.92853 1.90408 1.94034 1.89158 1.94061 1.90488 1.90419 1.88098 1.91115 1.89145 1.90675 1.94393 1.90571 1.90451 1.96745 1.88261 1.95393 1.89127 1.90285 1.86163 1.91533 1.92348 1.96979 1.89031 1.86795 1.89461 2.08304 2.10185 2.09729 2.05087 2.05183 2.18049 2.04695 2.09518 2.14089 2.12845 2.08159 2.07314 2.22420 1.92550 2.13348 1.93106 2.22979 2.12228 2.03788 2.12568 2.11961 1.88295 1.90261 1.90238 1.90175 1.90234 1.96991 2.14969 2.01830 2.11520 2.14971 2.01842 2.11506 2.02516 2.12903 2.12900 -3.12976 0.01563 -0.02587 -2.08860 2.03744 -0.01721 3.13546 0.02641 2.08969 -2.03692 1.00048 3.09830 -1.05397 -3.07551 -0.97770 1.15321 -1.03930 -3.13282 1.08602 3.00338 0.90986 -1.15449 2.89157 0.80426 -1.23862 -1.18222 3.01366 0.97078 0.93499 -1.15243 3.06087 -2.20817 1.98758 -0.08229 -0.92960 -3.05324 1.15672 2.21357 0.08993 -1.98329 -3.13452 0.00595 0.00537 -3.13734 3.13368 -0.00670 0.00076 -3.14106 -3.13363 0.00675 -0.00087 3.14119 -0.93695 1.16304 -3.03805 -3.07892 -0.97892 1.10317 1.14699 -3.03621 -0.95411 -2.92633 -0.84609 1.27524 -0.82305 1.25719 -2.90467 1.21574 -2.98722 -0.86589 0.96693 3.05868 -1.12003 3.05254 -1.13890 0.96557 -1.17946 0.91229 3.01676 -0.72726 2.46222 1.35502 -1.73868 -2.90839 0.28109 -3.08870 0.07168 0.00514 -3.11767 3.08442 -0.05855 -0.00890 3.13132 -3.13544 0.00193 -0.01316 3.12422 0.00516 3.13926 -3.13507 -0.00097 0.00104 3.13235 -3.13698 -0.00567 3.13144 -0.00269 0.00202 -3.13211 0.00436 -3.13831 -3.13699 0.00353 -0.00430 3.13836 3.13680 -0.00373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.008080 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.990982e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 18 19 20 20 21 21 22 22 23 17 20 18 20 7 9 11 8 10 14 14 21 14 22 8 12 24 25 26 10 27 28 29 30 13 31 32 33 34 35 15 16 17 36 19 37 18 19 38 39 40 23 41 23 42 43 1.4195 1.487 1.4188 1.488 1.4974 1.4885 1.4857 1.4704 1.4732 1.3777 1.3853 1.3577 1.3856 1.3576 1.5512 1.5416 1.1214 1.1107 1.1002 1.5368 1.1042 1.1196 1.1002 1.1092 1.5271 1.1045 1.1199 1.1051 1.1054 1.1034 1.4269 1.4156 1.3936 1.0929 1.424 1.0961 1.4118 1.3954 1.0929 1.1037 1.1042 1.4154 1.0966 1.4153 1.0966 1.0919 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A75 A76 A77 A78 A79 A80 A81 A82 17 18 7 7 9 8 8 10 14 14 3 3 3 8 8 12 4 4 4 7 7 25 3 3 3 10 10 27 4 4 4 9 9 29 3 3 3 13 13 31 7 7 7 33 33 34 11 11 15 4 4 5 13 13 17 13 13 19 1 1 15 2 2 17 16 16 18 1 1 1 2 2 39 5 5 23 6 6 23 21 21 22 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 20 20 9 11 11 10 14 14 21 22 8 12 24 12 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 15 16 16 5 6 6 17 36 36 19 37 37 15 18 18 17 19 19 18 38 38 2 39 40 39 40 40 23 41 41 23 42 42 22 43 43 105.6615 105.4788 111.1253 114.3983 110.8843 114.5683 122.6462 122.7856 116.3445 116.3416 108.931 112.5293 110.2034 108.3741 107.5007 109.1586 111.802 109.2891 108.0571 108.0803 110.4918 109.0849 111.1781 108.3928 111.1862 109.1312 109.1024 107.7657 109.4986 108.3778 109.242 111.3844 109.1907 109.1166 112.726 107.8704 111.9557 108.3656 109.0144 106.6626 109.7416 110.2023 112.8621 108.3049 107.0273 108.5562 119.3504 120.4236 120.1692 117.5003 117.5572 124.9425 117.2826 120.0508 122.6575 121.9485 119.2666 118.7848 127.4402 110.3213 122.2382 110.6411 127.7618 121.5943 116.7652 121.7929 121.4405 107.8803 109.0171 109.0021 108.9611 108.9949 112.8647 123.1685 115.6402 121.1913 123.1701 115.6474 121.1825 116.0311 121.986 121.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 20 20 17 17 17 20 20 18 18 18 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 10 10 10 14 14 14 8 8 8 14 14 14 8 8 10 10 21 21 14 14 22 22 14 14 3 3 3 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 3 3 3 27 27 27 28 28 28 3 3 31 31 32 32 11 11 16 16 11 11 15 15 13 13 36 36 13 13 37 37 1 1 15 15 2 2 17 17 5 5 41 41 6 6 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 17 17 20 20 20 18 18 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 21 21 14 14 22 22 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 15 18 2 39 40 17 19 1 39 40 8 12 24 8 12 24 10 27 28 10 27 28 13 31 32 13 31 32 7 25 26 7 25 26 9 29 30 9 29 30 5 6 5 6 4 6 23 41 4 5 23 42 4 25 26 4 25 26 4 25 26 33 34 35 33 34 35 33 34 35 4 29 30 4 29 30 4 29 30 15 16 15 16 15 16 17 36 17 36 19 37 19 37 1 18 1 18 18 38 18 38 2 19 2 19 16 38 16 38 22 43 22 43 21 43 21 -179.4412 0.7502 -1.2496 -119.4346 116.9673 -0.8399 179.761 1.281 119.5018 -116.9406 57.3069 177.509 -60.4015 -176.1879 -55.9858 66.1037 -59.5323 -179.4807 62.2417 172.0493 52.1009 -66.1767 165.6497 46.0485 -71.004 -67.7204 172.6784 55.6259 53.5738 -66.039 175.376 -126.4321 113.9551 -4.63 -53.2704 -174.9542 66.2639 126.7356 5.0518 -113.7302 -179.6378 0.2954 0.3558 -179.711 179.5407 -0.3871 0.0335 -179.955 -179.5345 0.3932 -0.046 179.9653 -53.6748 66.647 -174.0652 -176.4094 -56.0876 63.2002 65.7294 -173.9488 -54.661 -167.6468 -48.4628 73.0815 -47.1239 72.0601 -166.3955 69.6745 -171.1415 -49.5972 55.3995 175.2571 -64.1663 174.9087 -65.2338 55.3429 -67.5802 52.2774 172.854 -41.6927 141.0457 77.6217 -99.64 -166.6587 16.0796 -176.9767 4.0935 0.2921 -178.6378 176.7269 -3.3533 -0.5122 179.4075 -179.6762 0.1116 -0.7764 179.0113 0.3045 179.8741 -179.6156 -0.046 0.0591 179.5013 -179.7612 -0.319 179.445 -0.1263 0.1052 -179.4661 0.2688 -179.7913 -179.7434 0.1965 -0.2621 179.798 179.7261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2074999999998 AuxInfo=1/0/N:12,23,16,19,21,22,9,10,15,8,11,20,7,13,18,17,14,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4s9;s3;s7;s11;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5;s6;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373528 0.000000 5.277463 6.327321 0.000000 7.452199 8.654044 2.915768 0.000000 8.985181 9.745462 4.642490 2.395296 0.000000 9.671759 10.711526 4.631984 2.396394 2.451901 0.000000 6.645314 7.789867 1.510975 2.523363 4.395136 3.620963 0.000000 7.244742 8.624986 2.486285 1.488974 3.739151 2.820291 1.554262 0.000000 5.577760 6.370808 1.502932 2.497678 3.619019 4.364962 2.480008 2.896843 0.000000 6.290154 7.378121 2.492934 1.491047 2.821948 3.739995 2.929670 2.457617 1.539264 0.000000 5.000633 5.646730 1.501823 4.321554 5.739041 5.743502 2.492021 3.843118 2.455609 3.821538 0.000000 6.845825 8.149592 2.501479 3.842642 5.845262 4.670085 1.532361 2.503198 3.837331 4.311564 2.968926 0.000000 3.711324 4.136903 2.477987 5.236482 6.556137 6.962459 3.820324 4.955526 2.986029 4.350700 1.511267 4.263870 0.000000 8.650614 9.639699 3.899952 1.400181 1.392430 1.392324 3.310602 2.487948 3.290279 2.489533 5.112380 4.650448 6.131173 0.000000 2.483527 3.611507 2.930726 5.496420 7.085839 7.509167 4.307555 5.162732 3.492306 4.513042 2.524197 4.593464 1.420809 6.610363 0.000000 4.127833 3.708520 3.645590 6.226897 7.163674 7.805604 4.930368 6.117509 3.802484 5.256603 2.515039 5.448864 1.395815 6.942859 2.456691 0.000000 1.389708 2.307863 4.243160 6.657320 8.090015 8.748555 5.663130 6.454349 4.555238 5.517243 3.758929 5.955811 2.372524 7.759846 1.374339 2.754781 0.000000 2.305403 1.390764 5.032418 7.480109 8.602405 9.448459 6.480814 7.404320 5.142099 6.274866 4.273394 6.872013 2.762780 8.431183 2.453320 2.368201 1.427328 0.000000 3.608909 2.487378 4.833197 7.326603 8.211066 9.059077 6.212597 7.296259 4.863930 6.195550 3.833701 6.696383 2.459495 8.099754 2.888588 1.414916 2.451194 1.375652 0.000000 1.465401 1.464913 6.470934 8.659281 9.981543 10.860727 7.898817 8.560616 6.615471 7.403449 6.029747 8.157694 4.593225 9.783627 3.630468 4.587105 2.281557 2.280460 3.631368 0.000000 10.292870 10.942028 5.853271 3.610074 1.352457 2.775491 5.457678 4.826371 4.867866 4.173306 6.849046 6.845732 7.728811 2.341490 8.358016 8.234308 9.359257 9.791512 9.300339 11.250203 0.000000 10.884086 11.791609 5.845390 3.610926 2.775341 1.352740 4.870904 4.172168 5.432958 4.827374 6.852979 5.898656 8.068794 2.341497 8.711910 8.786166 9.921419 10.526150 10.040414 12.019803 2.395452 0.000000 11.221540 11.951534 6.422210 4.136280 2.417927 2.418008 5.710354 5.055365 5.696851 5.056512 7.393789 6.922994 8.463141 2.743676 9.145106 9.030490 10.251699 10.735864 10.201775 12.253585 1.403763 1.403476 0.000000 7.421306 8.305555 2.186758 2.806464 4.112282 3.229450 1.121553 2.188450 2.770708 3.348568 2.785121 2.177343 4.225229 3.109551 4.997671 5.102472 6.319463 6.949284 6.467206 8.582706 4.988389 4.307425 5.121530 0.000000 6.783964 8.413919 2.754207 2.104020 4.491653 3.757347 2.203478 1.114420 3.297272 2.707897 4.149072 2.731960 5.048303 3.338274 4.943980 6.327086 6.179242 7.285132 7.384089 8.164822 5.649586 5.099194 5.955943 3.118300 0.000000 8.282395 9.684664 3.460422 2.148552 4.036452 2.409566 2.200939 1.113825 3.915147 3.429307 4.678056 2.744821 5.914804 2.652976 6.175609 7.056592 7.494461 8.444592 8.289598 9.619000 4.894092 3.702400 4.813075 2.518178 1.790876 0.000000 4.766799 5.402311 2.127318 3.450384 4.376354 5.426564 3.431790 3.886726 1.113881 2.174092 2.658404 4.624094 2.570575 4.267409 2.938054 3.220153 3.760386 4.244931 4.053917 5.683793 5.616773 6.450512 6.585928 3.786655 4.086654 4.951641 0.000000 6.402500 6.881814 2.191712 2.820999 3.258697 4.131720 2.810422 3.363342 1.111627 2.184410 2.746810 4.236801 3.425299 3.132877 4.254788 3.930976 5.265772 5.616919 5.076570 7.320687 4.336291 5.010897 5.148027 2.637612 4.032482 4.206893 1.786693 0.000000 6.786721 7.678207 3.464375 2.153801 2.409926 4.039997 3.945300 3.431064 2.192697 1.114057 4.640582 5.383353 5.011328 2.656304 5.210009 5.713471 6.047664 6.657261 6.538135 7.765051 3.702458 4.897053 4.814782 4.182412 3.720832 4.282743 2.530206 2.501564 0.000000 5.747221 7.121267 2.766302 2.106529 3.753783 4.495296 3.333433 2.711945 2.194256 1.114815 4.134705 4.466058 4.455864 3.339229 4.259798 5.495858 5.187535 6.126604 6.292420 6.933451 5.095913 5.652088 5.955558 4.029846 2.482615 3.720196 2.499352 3.111437 1.792379 0.000000 5.258465 6.052829 2.135322 4.899790 6.529328 6.158651 2.655018 4.096671 3.417600 4.623210 1.117876 2.500519 2.137313 5.726743 2.872613 3.140080 4.112488 4.723619 4.376064 6.343463 7.611113 7.303315 8.007135 3.023639 4.312067 4.780118 3.699300 3.743352 5.548496 4.825430 0.000000 5.868064 6.164524 2.187091 4.572678 5.586524 5.627220 2.833045 4.245630 2.725054 4.175020 1.112912 3.454666 2.173653 5.075718 3.453656 2.612403 4.544962 4.774632 4.026581 6.753032 6.550898 6.585120 7.046280 2.666490 4.789309 4.965564 3.018565 2.544662 4.851939 4.731442 1.783647 0.000000 7.887668 9.243000 3.457670 4.115761 6.047277 4.449765 2.182544 2.694168 4.647723 4.900707 4.006153 1.096214 5.348120 4.742187 5.677755 6.502023 7.038064 7.968223 7.774015 9.222634 6.914455 5.606173 6.778826 2.557490 2.986620 2.469715 5.537393 4.953079 5.939737 5.086857 3.525460 4.353200 0.000000 6.252853 7.802219 2.704849 4.170173 6.386987 5.361211 2.186693 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4.784987 3.588045 4.713612 2.469818 1.800818 0.000000 4.838283 5.595053 2.114700 3.408331 4.691031 5.678356 3.409354 3.878947 1.104180 2.166375 2.614981 4.637414 2.598650 4.504529 2.926252 3.365515 3.839798 4.403404 4.238046 5.838002 6.005836 6.787794 6.997002 3.733580 4.130711 4.902360 0.000000 6.511534 7.147992 2.161851 2.768159 3.902116 4.618530 2.756978 3.308956 1.119594 2.177464 2.777682 4.201683 3.545669 3.604966 4.303782 4.200900 5.399705 5.854805 5.371878 7.523191 5.096372 5.651396 5.919562 2.546929 4.019375 4.081837 1.796419 0.000000 6.775052 7.866035 3.455269 2.098269 2.299584 3.946801 3.915321 3.401749 2.192053 1.100185 4.632457 5.379436 5.055871 2.570438 5.165601 5.905575 6.085164 6.813427 6.763877 7.868394 3.599874 4.797198 4.725980 4.109532 3.777357 4.180992 2.555681 2.480416 0.000000 5.582732 7.108984 2.775970 2.116056 3.500161 4.331395 3.370769 2.785792 2.170874 1.109201 4.090573 4.540671 4.396349 3.177318 4.104439 5.535452 5.076262 6.095099 6.325751 6.855602 4.818960 5.439036 5.708915 4.039400 2.634953 3.774633 2.462754 3.091734 1.800008 0.000000 5.373505 6.129669 2.105757 4.843516 6.968875 6.628351 2.635111 4.067843 3.389104 4.597972 1.104479 2.506190 2.148200 6.091280 2.952084 3.120165 4.193565 4.764634 4.370305 6.453406 8.208513 7.928153 8.702079 3.035303 4.242009 4.768212 3.657864 3.725409 5.516966 4.787132 0.000000 5.915280 6.228489 2.169219 4.595853 6.307871 6.378606 2.895092 4.295998 2.703892 4.177868 1.119871 3.525006 2.168063 5.679495 3.456254 2.633085 4.572242 4.811707 4.054068 6.822363 7.497557 7.555847 8.118615 2.771656 4.804308 5.012724 2.918359 2.561434 4.834807 4.695123 1.784179 0.000000 7.936622 9.319520 3.463981 4.051748 6.204306 4.659210 2.179191 2.635147 4.627706 4.882511 4.062988 1.105119 5.400142 4.883085 5.729131 6.575751 7.095306 8.023013 7.835128 9.289163 7.143078 5.884056 7.073161 2.578867 2.851661 2.449150 5.523965 4.894616 5.873948 5.110762 3.574189 4.475413 0.000000 6.259759 7.775613 2.705910 4.170045 6.525541 5.521872 2.185331 2.849915 4.101137 4.505202 3.185160 1.105439 4.186391 5.343022 4.218825 5.481964 5.524268 6.558691 6.578746 7.629733 7.669911 6.856538 7.883188 3.101743 2.575865 3.284287 4.730243 4.701723 5.596603 4.428546 2.621256 3.983515 1.791830 0.000000 7.096527 8.142166 2.932646 4.690923 6.895727 5.825843 2.217150 3.486858 4.291879 5.080851 2.851056 1.103360 4.178239 5.734455 4.762919 5.183810 6.080217 6.807146 6.461013 8.312097 7.971076 7.087935 8.123471 2.495507 3.757507 3.725050 4.985085 4.494646 6.073526 5.354822 2.091565 3.194474 1.775614 1.793238 0.000000 2.853921 4.513513 2.665243 4.825952 6.799312 7.063597 3.861273 4.443014 3.352661 4.005073 2.750977 4.132694 2.189152 6.187885 1.092897 3.452536 2.186426 3.458101 3.979072 4.241267 8.150201 8.366923 8.917405 4.753220 4.023232 5.465437 3.037437 4.334025 4.858352 3.505045 3.018072 3.808900 5.127672 3.533276 4.447864 0.000000 5.277883 4.681889 4.028457 6.546646 8.019723 8.533745 5.137091 6.437656 4.211645 5.721850 2.749280 5.642667 2.173088 7.648261 3.451978 1.096077 3.873206 3.395004 2.175376 5.692781 9.234462 9.674211 10.057529 5.125545 6.774168 7.273073 3.759896 4.151912 6.173900 6.055752 3.291231 2.367984 6.674589 5.832162 5.200452 4.351143 0.000000 4.498591 2.840597 5.873526 8.340625 9.695765 10.535719 7.209898 8.341231 5.909298 7.233380 4.758108 7.662114 3.477510 9.494097 3.979157 2.204963 3.446098 2.175398 1.092852 4.227793 10.950555 11.684186 11.942149 7.411102 8.450865 9.301677 5.085336 6.093699 7.569521 7.288193 5.237343 4.746230 8.753591 7.571528 7.306425 5.071874 2.527745 0.000000 2.121037 2.121190 7.103633 8.898450 10.179199 11.244274 8.521711 8.995350 7.064048 7.610338 6.797455 8.939518 5.366533 10.086701 4.359817 5.351572 3.054661 3.052296 4.359968 1.103697 11.465411 12.399636 12.569983 9.239891 8.559696 10.080276 6.106268 7.859737 7.921723 6.989778 7.246680 7.476668 9.961176 8.330554 9.090489 4.839157 6.366931 4.826376 0.000000 2.121226 2.122001 7.279901 9.440351 11.041187 11.762175 8.603763 9.252712 7.598937 8.308180 6.752285 8.711745 5.341894 10.733373 4.338264 5.329752 3.037127 3.034544 4.340851 1.104204 12.375585 13.008438 13.360837 9.363627 8.764926 10.287745 6.766303 8.407448 8.819841 7.697151 6.931715 7.494745 9.733197 8.016184 8.722489 4.825844 6.346770 4.812350 1.839697 0.000000 10.697042 11.755601 6.975452 4.441047 2.081898 3.878445 6.757145 5.781118 5.877604 4.760873 8.190652 8.135667 8.894112 3.310638 9.128207 9.643906 10.064645 10.736847 10.568423 11.760194 1.096599 3.415563 2.193994 6.547481 6.351223 5.828668 6.428167 5.627911 3.982887 5.371756 8.963360 8.128632 8.160380 8.594445 8.892926 8.750137 9.681098 11.258528 11.690924 12.735175 0.000000 11.730861 13.137125 6.961736 4.442053 3.878544 2.081975 5.883954 4.758443 6.706059 5.785653 8.208764 6.631698 9.428539 3.310963 9.739315 10.463218 11.009384 11.906723 11.690790 13.062982 3.415563 1.096630 2.193783 5.612368 5.377630 3.972721 7.712382 6.519278 5.840687 6.356334 8.492954 8.225994 6.068052 7.240092 7.412436 9.113961 10.431502 12.525820 13.309770 13.832821 4.358083 0.000000 12.316830 13.553988 7.952514 5.216914 3.426843 3.426677 7.251562 6.136629 7.221302 6.140514 9.213682 8.354771 10.218210 3.839270 10.517362 11.099768 11.637124 12.419686 12.200634 13.522741 2.198406 2.198230 1.091910 6.936586 6.761494 5.713075 8.034385 6.928955 5.725232 6.761471 9.761324 9.137975 8.039588 8.926956 9.129890 10.004780 11.060187 12.949427 13.584839 14.417235 2.561763 2.561427 0.000000 0.6309647 0.0978687 0.0926265 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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13098 LenP2D= 41161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.25D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 254 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1027.55639165386 -1027.62152932846 -0.065137674601 -1027.81773830217 -0.196208973709 -1027.83266910733 -0.014930805164 -1027.86622939004 -0.033560282702 -1027.86787956643 -0.001650176394 -1027.86795295524 -0.000073388815 -1027.86797813632 -0.000025181078 -1027.86798166199 -0.000003525668 -1027.86790626162 0.000075400374 -1027.86791126715 -0.000005005538 -1027.86791052831 0.000000738844 -1027.86791141983 -0.000000891514 -1027.86791143984 -0.000000020013 -1027.86791144050 -0.000000000666 -1027.86791144051 -0.000000000009 -1027.86791144058 -0.000000000064 -1027.86791144 17 1.023332989095e+03 -6.109680028686e+03 2.201237483650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. -5.06476409e-02 2.72260237e-01 3.61662879e-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 43 8 8 7 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 1 1 1 -0.000093143 -0.002520312 -0.016626105 -0.012821063 -0.005592688 0.009449741 0.006441183 0.006034059 0.012851358 0.000851730 0.008237257 0.017787231 -0.010882960 0.002344623 -0.008022960 -0.012000918 -0.000295583 -0.006910645 -0.003407130 -0.005952728 -0.007830978 0.007560280 -0.000007803 -0.008042434 -0.008057055 -0.002966793 -0.009341628 0.001276612 -0.013252926 -0.005268237 0.000318880 0.005574305 -0.012661459 -0.001412477 0.003166562 0.000548888 0.009262623 0.004955964 -0.000786102 0.010792075 -0.005763517 -0.002390117 0.006215002 0.003717315 -0.001811314 -0.001955782 0.000535368 0.009070348 -0.005004626 -0.000032374 0.018013881 0.009598118 0.003144940 -0.014167064 0.000673576 0.001931543 0.007352673 -0.005147556 -0.003259064 -0.003138175 -0.004379707 -0.002930401 0.001553296 -0.001372681 0.004910820 -0.002263706 0.008046630 -0.001388384 0.003600200 -0.000526953 -0.002100350 -0.000977658 -0.001665032 0.001843233 0.005630613 -0.004486492 -0.006515814 0.006021454 0.004482402 0.002738046 -0.001388626 0.002903375 0.003122271 0.002006636 0.002109726 0.009549425 -0.002378413 0.000432797 0.003763583 0.004948193 0.002748981 -0.007387697 0.002400477 0.001232412 -0.001712608 0.002669326 0.005649843 0.001869719 -0.000740694 -0.002174451 -0.003437736 -0.003223707 -0.000522762 0.004488069 0.002364946 0.001527154 0.000086297 -0.001331609 0.003509609 0.002002857 0.002639360 -0.002819875 -0.001089643 0.003829641 -0.006358221 -0.003227375 -0.003591955 -0.005719939 -0.004310716 -0.003414398 -0.000143655 0.000853306 -0.000293065 -0.000624370 -0.000468826 0.000343079 0.005943840 -0.000656226 0.003519706 0.018013881 0.005848938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.87875585121 -1027.87880896906 -0.000053117845 -1027.87880900985 -0.000000040794 -1027.87880916966 -0.000000159809 -1027.87880924151 -0.000000071854 -1027.87880924640 -0.000000004888 -1027.87880924662 -0.000000000218 -1027.87880924662 0.000000000001 -1027.87880925 8 1.023001873334e+03 -6.058844604154e+03 2.175998565872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. (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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0.24250 0.51673 0.24284 0.51151 0.25622 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 43 O O N 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 H H H -0.270129 -0.265973 -0.138033 -0.117456 -0.090471 -0.091024 0.024900 -0.409596 -0.360426 -0.397279 -0.499333 -0.761799 0.512417 0.104139 -0.486251 -0.465100 0.203519 0.155674 -0.325448 -0.202398 -0.284074 -0.282642 -0.199286 0.196765 0.211125 0.260830 0.232271 0.198447 0.263937 0.219125 0.232825 0.197710 0.225968 0.227671 0.221912 0.286731 0.237349 0.248922 0.235859 0.235089 0.240833 0.240433 0.232270 0.00000 5.21727874e-03 2.65458712e-01 1.75990620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0133 0.6747 0.4473 0.8096 -123.1110 -129.8547 -134.1060 2.4570 5.4262 1.6216 5.9128 -0.8308 -5.0821 2.4570 5.4262 1.6216 79.7852 -32.3032 4.9950 -12.2475 -69.6702 -17.1054 -18.1385 -2.7463 -2.6872 -30.5154 -11222.9909 -1565.9865 -845.3189 95.5922 455.5412 94.7740 61.2150 -109.0151 79.2125 -2238.3958 -2205.9017 -403.6187 67.0660 44.5275 -16.8204 0 -1027.8788092 9.766E-9 2.407E-5 4.3960572,-0.6176477,-3.7784095,1.82674,4.0342185,1.2055905 C01 [X(C17H20N4O2)] 0.0052173 0.2654587 0.1759906 @ 0.000011160 -0.000093751 -0.000031043 -0.000029255 -0.000091960 0.000001203 0.000010054 -0.000022990 -0.000041079 -0.000011718 -0.000003978 0.000011598 0.000050043 -0.000030128 0.000044513 0.000058806 0.000000701 0.000003763 -0.000005352 0.000054601 0.000007841 0.000023182 -0.000018333 -0.000023848 0.000002014 0.000012588 0.000047367 0.000010273 -0.000019187 -0.000015086 -0.000016971 0.000008239 0.000035000 0.000009977 -0.000031210 -0.000010868 0.000019884 -0.000018842 -0.000027156 -0.000093562 0.000032086 -0.000011582 0.000028061 0.000010629 -0.000021332 -0.000025227 0.000002803 0.000017582 -0.000024085 0.000039181 0.000042437 0.000036976 0.000049193 -0.000036919 -0.000009321 0.000021758 0.000039035 -0.000023802 0.000004971 0.000022524 0.000004148 0.000001331 -0.000019327 -0.000002062 -0.000019751 -0.000000416 -0.000017017 0.000011247 0.000006550 -0.000004701 -0.000002422 -0.000020509 -0.000006980 0.000004400 0.000007449 0.000003239 -0.000000554 -0.000005030 0.000000532 0.000001816 -0.000000988 -0.000005635 -0.000005754 -0.000012056 -0.000001802 -0.000002018 0.000012830 0.000000434 0.000003129 0.000018505 -0.000001509 0.000022740 -0.000010742 0.000000726 0.000007450 -0.000032905 -0.000000623 -0.000004738 -0.000019878 0.000006293 -0.000003862 -0.000004364 -0.000001971 -0.000004575 -0.000005985 -0.000004138 -0.000001119 0.000003257 0.000003478 0.000015058 -0.000012343 -0.000002027 0.000006717 -0.000010511 0.000002697 0.000020683 0.000003089 0.000002670 0.000024215 -0.000000259 -0.000001811 0.000011644 0.000023429 -0.000000865 0.000002307 0.000007655 0.000005788 0.000005686 0.000018597 292.2074999999998 AuxInfo=1/0/N:12,23,16,19,21,22,9,10,15,8,11,20,7,13,18,17,14,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4s9;s3;s7;s11;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5;s6;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000198981 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2074999999998 0 1 AuxInfo=1/0/N:12,23,16,19,21,22,9,10,15,8,11,20,7,13,18,17,14,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4s9;s3;s7;s11;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5;s6;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29537.inp" -scrdir="/scratch/" chk=000198981-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 000198981 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 16 16 14 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000423 0.000098 0.081971 0.026414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.491781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1831.9653960967 270 632 270 83 83 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 43 43 43 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 0 292.2074999999998 AuxInfo=1/0/N:12,23,16,19,21,22,9,10,15,8,11,20,7,13,18,17,14,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4s9;s3;s7;s11;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5;s6;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404959 0.000000 5.341128 6.443877 0.000000 7.342333 8.708932 2.872554 0.000000 8.959999 10.144785 4.960592 2.362065 0.000000 9.661957 11.059165 4.949671 2.363048 2.457103 0.000000 6.672366 7.880193 1.497403 2.502511 4.724471 4.012094 0.000000 7.203526 8.690105 2.481043 1.470406 3.739558 2.811919 1.551198 0.000000 5.615242 6.539168 1.488477 2.458332 3.996048 4.673933 2.462596 2.883902 0.000000 6.222049 7.477818 2.496009 1.473199 2.815078 3.744029 2.940804 2.476636 1.536787 0.000000 5.068028 5.730651 1.485686 4.296018 6.251360 6.264705 2.507470 3.844502 2.449384 3.813403 0.000000 6.929196 8.231372 2.527420 3.829431 6.106021 4.976058 1.541637 2.508084 3.846334 4.345073 3.000418 0.000000 3.769547 4.206025 2.508441 5.223097 7.026560 7.408973 3.850192 4.966630 3.037314 4.362974 1.527099 4.302680 0.000000 8.629294 9.951511 4.179357 1.377676 1.385250 1.385568 3.631368 2.499131 3.593309 2.503265 5.538757 4.890572 6.506376 0.000000 2.522443 3.651535 2.953294 5.390084 7.238670 7.674533 4.315265 5.121288 3.478958 4.432078 2.550341 4.661201 1.426918 6.730288 0.000000 4.182828 3.764127 3.729603 6.335990 7.913553 8.480092 5.016390 6.208987 3.972444 5.393459 2.554457 5.490980 1.415580 7.533046 2.463778 0.000000 1.419537 2.327758 4.307397 6.602583 8.279759 8.931897 5.701549 6.448347 4.615672 5.498647 3.810338 6.029237 2.408615 7.909075 1.393645 2.777190 0.000000 2.323869 1.418789 5.118079 7.515972 9.048028 9.838773 6.545392 7.447694 5.283070 6.352105 4.327784 6.924939 2.801820 8.774924 2.456561 2.400952 1.411830 0.000000 3.646485 2.526829 4.924155 7.434916 8.912541 9.670490 6.295651 7.382102 5.049248 6.340208 3.876694 6.734456 2.482931 8.640724 2.886333 1.423993 2.450440 1.395401 0.000000 1.486977 1.487973 6.575618 8.637329 10.121148 10.984985 7.966900 8.578978 6.733724 7.430016 6.118609 8.249309 4.670777 9.895359 3.682679 4.656549 2.316426 2.313842 3.683513 0.000000 10.297655 11.461914 6.252164 3.582159 1.357676 2.782520 5.871823 4.829311 5.310954 4.172618 7.519741 7.187691 8.347555 2.330539 8.594544 9.193628 9.630481 10.375336 10.204007 11.444680 0.000000 10.900186 12.260526 6.243710 3.582793 2.782586 1.357643 5.328885 4.169376 5.826606 4.833686 7.530605 6.279082 8.664640 2.330744 8.956423 9.674634 10.183990 11.056255 10.857490 12.198179 2.400942 0.000000 11.258016 12.514967 6.871556 4.125018 2.439133 2.438981 6.194693 5.071933 6.163012 5.075887 8.152455 7.331250 9.151357 2.747364 9.435901 10.064267 10.568712 11.369805 11.168773 12.478368 1.415410 1.415250 0.000000 7.477550 8.439986 2.158637 2.781076 4.644050 3.893064 1.121440 2.170273 2.730188 3.334328 2.833130 2.183813 4.290562 3.615872 5.030622 5.237890 6.389039 7.059289 6.602883 8.687267 5.672810 5.090829 5.927839 0.000000 6.718205 8.445599 2.758225 2.115322 4.326815 3.504665 2.170053 1.110652 3.322186 2.784755 4.117806 2.684168 5.028065 3.176630 4.879687 6.376797 6.147461 7.292515 7.427864 8.155233 5.435697 4.822341 5.708816 3.080803 0.000000 8.256817 9.748164 3.440738 2.091722 3.935337 2.287009 2.193494 1.100161 3.857160 3.399767 4.680988 2.776763 5.926504 2.558698 6.151127 7.136106 7.498392 8.485822 8.364545 9.643939 4.784987 3.588046 4.713611 2.469818 1.800818 0.000000 4.838283 5.595053 2.114700 3.408330 4.691031 5.678356 3.409354 3.878946 1.104180 2.166375 2.614981 4.637414 2.598650 4.504528 2.926252 3.365516 3.839799 4.403404 4.238047 5.838002 6.005835 6.787793 6.997001 3.733580 4.130711 4.902359 0.000000 6.511534 7.147991 2.161850 2.768159 3.902116 4.618530 2.756978 3.308955 1.119594 2.177464 2.777682 4.201684 3.545669 3.604965 4.303782 4.200900 5.399705 5.854805 5.371878 7.523190 5.096372 5.651396 5.919562 2.546929 4.019375 4.081837 1.796418 0.000000 6.775052 7.866034 3.455269 2.098269 2.299584 3.946802 3.915322 3.401749 2.192053 1.100185 4.632457 5.379436 5.055871 2.570437 5.165601 5.905575 6.085165 6.813428 6.763877 7.868394 3.599874 4.797197 4.725980 4.109532 3.777358 4.180992 2.555681 2.480416 0.000000 5.582733 7.108984 2.775970 2.116056 3.500161 4.331395 3.370770 2.785791 2.170875 1.109201 4.090573 4.540671 4.396349 3.177318 4.104439 5.535452 5.076262 6.095099 6.325752 6.855602 4.818959 5.439035 5.708915 4.039400 2.634953 3.774632 2.462754 3.091734 1.800008 0.000000 5.373505 6.129668 2.105757 4.843515 6.968874 6.628352 2.635111 4.067843 3.389104 4.597971 1.104479 2.506190 2.148200 6.091279 2.952084 3.120164 4.193565 4.764634 4.370305 6.453406 8.208512 7.928153 8.702078 3.035303 4.242009 4.768211 3.657864 3.725409 5.516966 4.787132 0.000000 5.915280 6.228489 2.169218 4.595853 6.307871 6.378606 2.895091 4.295998 2.703892 4.177867 1.119871 3.525006 2.168064 5.679494 3.456254 2.633085 4.572243 4.811708 4.054069 6.822363 7.497556 7.555847 8.118614 2.771656 4.804307 5.012723 2.918359 2.561434 4.834807 4.695123 1.784179 0.000000 7.936622 9.319520 3.463981 4.051748 6.204306 4.659210 2.179191 2.635148 4.627706 4.882511 4.062988 1.105119 5.400143 4.883085 5.729131 6.575751 7.095306 8.023013 7.835128 9.289163 7.143078 5.884057 7.073161 2.578867 2.851661 2.449150 5.523965 4.894616 5.873949 5.110763 3.574190 4.475412 0.000000 6.259760 7.775613 2.705910 4.170044 6.525541 5.521873 2.185332 2.849916 4.101137 4.505202 3.185160 1.105439 4.186392 5.343021 4.218826 5.481964 5.524269 6.558691 6.578747 7.629734 7.669911 6.856538 7.883187 3.101743 2.575865 3.284287 4.730243 4.701723 5.596603 4.428546 2.621256 3.983514 1.791830 0.000000 7.096527 8.142165 2.932646 4.690923 6.895727 5.825844 2.217150 3.486858 4.291879 5.080851 2.851056 1.103360 4.178240 5.734455 4.762919 5.183809 6.080216 6.807146 6.461013 8.312096 7.971076 7.087935 8.123471 2.495507 3.757507 3.725050 4.985085 4.494646 6.073526 5.354822 2.091564 3.194472 1.775615 1.793238 0.000000 2.853921 4.513512 2.665243 4.825951 6.799312 7.063597 3.861273 4.443014 3.352661 4.005072 2.750976 4.132694 2.189152 6.187884 1.092897 3.452535 2.186426 3.458101 3.979072 4.241266 8.150200 8.366923 8.917404 4.753220 4.023232 5.465437 3.037437 4.334025 4.858352 3.505045 3.018072 3.808899 5.127672 3.533276 4.447863 0.000000 5.277883 4.681888 4.028457 6.546646 8.019723 8.533746 5.137091 6.437656 4.211646 5.721850 2.749280 5.642667 2.173088 7.648261 3.451978 1.096076 3.873206 3.395004 2.175376 5.692781 9.234462 9.674211 10.057528 5.125545 6.774168 7.273073 3.759897 4.151912 6.173901 6.055753 3.291231 2.367985 6.674589 5.832163 5.200451 4.351143 0.000000 4.498591 2.840598 5.873526 8.340624 9.695765 10.535719 7.209898 8.341230 5.909298 7.233379 4.758108 7.662114 3.477509 9.494097 3.979157 2.204963 3.446099 2.175398 1.092851 4.227793 10.950554 11.684186 11.942148 7.411102 8.450865 9.301677 5.085336 6.093698 7.569520 7.288193 5.237343 4.746230 8.753591 7.571528 7.306424 5.071874 2.527745 0.000000 2.121037 2.121190 7.103633 8.898450 10.179199 11.244274 8.521711 8.995349 7.064048 7.610338 6.797455 8.939518 5.366532 10.086701 4.359817 5.351572 3.054661 3.052296 4.359968 1.103697 11.465411 12.399635 12.569982 9.239891 8.559696 10.080276 6.106268 7.859737 7.921723 6.989778 7.246680 7.476668 9.961176 8.330555 9.090488 4.839156 6.366931 4.826376 0.000000 2.121226 2.122001 7.279901 9.440350 11.041187 11.762175 8.603764 9.252712 7.598938 8.308180 6.752285 8.711745 5.341893 10.733373 4.338264 5.329752 3.037127 3.034544 4.340850 1.104205 12.375585 13.008438 13.360836 9.363627 8.764926 10.287745 6.766304 8.407448 8.819841 7.697152 6.931715 7.494745 9.733197 8.016185 8.722489 4.825845 6.346770 4.812350 1.839697 0.000000 10.697042 11.755600 6.975452 4.441047 2.081898 3.878444 6.757145 5.781117 5.877603 4.760873 8.190652 8.135667 8.894112 3.310638 9.128206 9.643906 10.064645 10.736847 10.568423 11.760194 1.096599 3.415563 2.193994 6.547481 6.351223 5.828668 6.428167 5.627910 3.982886 5.371755 8.963360 8.128632 8.160380 8.594445 8.892926 8.750136 9.681098 11.258527 11.690924 12.735175 0.000000 11.730861 13.137125 6.961736 4.442054 3.878544 2.081975 5.883955 4.758444 6.706059 5.785654 8.208764 6.631699 9.428540 3.310964 9.739315 10.463218 11.009385 11.906724 11.690791 13.062982 3.415563 1.096630 2.193782 5.612368 5.377631 3.972721 7.712382 6.519278 5.840687 6.356334 8.492955 8.225993 6.068053 7.240092 7.412437 9.113962 10.431502 12.525820 13.309770 13.832822 4.358083 0.000000 12.316831 13.553988 7.952514 5.216915 3.426843 3.426677 7.251562 6.136629 7.221302 6.140515 9.213682 8.354771 10.218211 3.839270 10.517362 11.099768 11.637124 12.419686 12.200634 13.522740 2.198407 2.198230 1.091911 6.936586 6.761494 5.713076 8.034385 6.928955 5.725232 6.761471 9.761324 9.137975 8.039589 8.926956 9.129890 10.004780 11.060188 12.949427 13.584839 14.417235 2.561763 2.561427 0.000000 C17H20N4O2 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 0 292.2074999999998 AuxInfo=1/0/N:12,23,16,19,21,22,9,10,15,8,11,20,7,13,18,17,14,5,6,3,4,2,1/E:(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3;s4s9;s3;s7;s11;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5;s6;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6309647 0.0978687 0.0926265 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= 15931 NPrTT= 81546 LenC2= 13098 LenP2D= 41161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.25D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 256 256 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1027.58369896661 -1027.64796870248 -0.064269735873 -1027.83397364161 -0.186004939128 -1027.84661209612 -0.012638454511 -1027.87707250330 -0.030460407178 -1027.87872364907 -0.001651145771 -1027.87878838531 -0.000064736239 -1027.87880730323 -0.000018917922 -1027.87877416960 0.000033133626 -1027.87877691827 -0.000002748661 -1027.87877549054 0.000001427726 -1027.87877825220 -0.000002761657 -1027.87877830207 -0.000000049869 -1027.87877830307 -0.000000001005 -1027.87877830336 -0.000000000286 -1027.87877830339 -0.000000000030 -1027.87877830337 0.000000000017 -1027.87877830 17 1.023001975725e+03 -6.058844967261e+03 2.175998817137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 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= 700000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.27D+02 1.10D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.68D+02 2.35D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.83D-01 7.64D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.98D-04 2.11D-03. 88 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 7.31D-08 2.83D-05. 9 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 7.86D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.96D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 616 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.529 12.250 185.709 9.897 -1.261 166.841 502.371 46.359 338.789 19.898 -3.507 337.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6719.800S Fri Nov 3 01:24:05 2017 -18.80950 -18.80916 -14.02510 -13.99527 -13.99514 -13.99419 -10.01700 -9.99575 -9.96830 -9.96781 -9.94546 -9.94535 -9.93304 -9.92583 -9.92237 -9.92229 -9.91757 -9.91594 -9.91459 -9.90775 -9.90730 -9.90633 -9.88975 -1.02633 -0.94328 -0.91843 -0.86395 -0.83220 -0.80929 -0.78611 -0.72029 -0.71132 -0.70136 -0.68633 -0.66101 -0.63612 -0.62549 -0.59771 -0.59212 -0.56947 -0.56321 -0.54890 -0.53898 -0.50788 -0.47967 -0.46821 -0.46367 -0.46010 -0.45976 -0.44639 -0.43745 -0.42912 -0.41522 -0.41174 -0.40324 -0.39854 -0.39138 -0.38465 -0.37619 -0.36850 -0.36443 -0.36087 -0.35541 -0.35402 -0.33857 -0.33510 -0.33246 -0.32410 -0.31603 -0.31346 -0.31168 -0.30482 -0.30108 -0.29811 -0.27618 -0.27184 -0.26688 -0.24865 -0.21881 -0.18969 -0.18381 -0.18165 -0.17038 -0.06705 -0.03896 -0.03434 -0.02766 0.02690 0.05214 0.07058 0.07531 0.07941 0.08859 0.09263 0.09618 0.10308 0.10754 0.11341 0.11799 0.12402 0.12513 0.12895 0.13131 0.13405 0.13814 0.13975 0.14743 0.15027 0.15532 0.15934 0.17029 0.17576 0.17843 0.18000 0.18228 0.18365 0.19213 0.19654 0.20337 0.20817 0.21426 0.21859 0.22771 0.23224 0.23814 0.24047 0.24159 0.24375 0.24595 0.25099 0.26387 0.26659 0.27392 0.28123 0.29253 0.29402 0.30496 0.31062 0.31455 0.31934 0.32709 0.32933 0.33165 0.33207 0.34031 0.34376 0.35444 0.35627 0.36099 0.36749 0.37442 0.37993 0.38262 0.38426 0.39258 0.39293 0.40147 0.40760 0.41129 0.41834 0.42131 0.42549 0.43123 0.43180 0.43627 0.44436 0.45116 0.47411 0.48167 0.48738 0.49525 0.50613 0.52257 0.53185 0.54544 0.55444 0.55699 0.57339 0.57865 0.60008 0.61298 0.62075 0.63178 0.64378 0.65074 0.66311 0.68491 0.70382 0.71685 0.72814 0.74598 0.74802 0.75828 0.77154 0.78079 0.79578 0.81308 0.81850 0.82350 0.82975 0.83230 0.86229 0.86957 0.87598 0.89868 0.91077 0.91614 0.93062 0.94164 0.95268 0.96769 0.98209 0.98849 1.00976 1.02794 1.04400 1.05012 1.06342 1.07119 1.07995 1.08323 1.09704 1.10269 1.12269 1.13820 1.15495 1.16413 1.18256 1.18707 1.19561 1.20439 1.21405 1.23329 1.25927 1.26665 1.30764 1.32869 1.37296 1.38916 1.43218 1.44201 1.46843 1.51505 1.53594 1.58165 1.74785 1.75431 22.30387 22.36464 22.43743 22.45607 22.50128 22.52122 22.53229 22.56850 22.57224 22.61195 22.62684 22.64553 22.66620 22.67181 22.68184 22.71731 22.77962 31.48833 31.53973 31.55297 31.55520 41.53147 41.54385 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 43 O O N 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 H H H -0.270149 -0.265992 -0.138331 -0.117475 -0.090467 -0.091115 0.024576 -0.409121 -0.360086 -0.397426 -0.499159 -0.761756 0.512308 0.104095 -0.486249 -0.464852 0.203584 0.155685 -0.325564 -0.202344 -0.283956 -0.282588 -0.199335 0.196829 0.211020 0.260774 0.232212 0.198347 0.263966 0.219125 0.232782 0.197700 0.225985 0.227668 0.221921 0.286694 0.237289 0.248953 0.235851 0.235071 0.240840 0.240427 0.232260 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 O O N N N N C C C C C C C C C C C C C C C C C -0.270149 -0.265992 -0.138331 -0.117475 -0.090467 -0.091115 0.221405 0.062673 0.070473 0.085665 -0.068677 -0.086181 0.512308 0.104095 -0.199555 -0.227563 0.203584 0.155685 -0.076611 0.268577 -0.043115 -0.042161 0.032924 0.00000 8.30378582e-03 2.33407055e-01 2.16629088e-01 3.15528611e+02 1.22498007e+01 1.85709297e+02 9.89722831e+00 -1.26124944e+00 1.66841035e+02 -64.9780 -7.4206 -0.0007 -0.0005 -0.0002 1.9988 7.0165 14.7901 26.4166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -64.9732 14.1648 26.3855 31.2047 48.4758 71.6525 95.9972 124.6309 138.2684 166.1469 192.0806 213.4861 220.9035 241.3821 275.9050 295.0425 312.2945 325.9892 366.6437 373.3954 407.1312 421.0861 427.3929 444.8222 476.0286 503.7339 513.4073 532.0786 547.8542 590.5291 604.8987 627.0954 633.7456 678.4680 714.5215 740.4437 751.4501 755.6396 777.9677 778.1370 790.9952 812.2245 842.0740 860.3433 893.4495 897.2225 916.0952 922.7155 930.4806 942.0423 953.1874 962.4665 963.8566 978.5681 984.8194 1027.9147 1054.3628 1055.7522 1064.6781 1065.0431 1073.2556 1081.6277 1090.2368 1119.3530 1125.4859 1128.8276 1141.3140 1160.7017 1168.6002 1187.9505 1211.2433 1235.8294 1247.3699 1250.0546 1266.7765 1268.5709 1282.3595 1293.7461 1307.8695 1326.7233 1341.5512 1353.5563 1359.7010 1365.4118 1374.2533 1383.7199 1389.5399 1405.5793 1408.2072 1439.9629 1454.8970 1462.1717 1463.2195 1466.1107 1473.3405 1479.9334 1486.6114 1490.3499 1505.5472 1521.6279 1570.9843 1610.7906 1630.5107 2841.4004 2852.8652 2867.2055 2961.5753 2974.8723 2986.3129 3009.0977 3034.8143 3050.1617 3080.0900 3085.7013 3088.4454 3101.4192 3103.8108 3124.4674 3125.8809 3133.3522 3174.3092 3179.4273 3187.3190 2.3203 5.3069 5.4042 4.8005 5.4916 4.1256 3.9677 4.4923 6.0106 3.3443 1.8509 2.9600 5.5805 2.3461 2.3578 2.7920 3.3582 3.2821 2.8185 3.4080 4.1959 3.0455 3.5748 3.1571 2.5891 4.8989 2.8423 4.4219 3.6776 4.7630 5.2310 7.0841 3.3060 9.5259 4.7839 3.4476 4.7838 4.3148 2.6014 2.7352 2.5775 1.4182 10.1579 2.2163 1.4085 1.4836 3.1033 3.4831 1.3667 2.7295 1.3719 1.5004 2.3258 5.0876 2.2749 2.0887 2.5608 3.4442 1.4638 1.8106 1.9178 2.2701 2.5253 1.0369 2.0688 1.5929 3.1570 1.8368 1.7213 2.4547 1.3933 1.3109 2.4890 4.8052 1.7410 1.3895 1.4106 1.6410 1.6859 1.3047 1.3330 1.5281 1.4634 1.2898 1.6306 1.6249 1.2526 1.8970 2.5650 4.6450 1.0940 1.1995 1.1164 1.1006 1.5501 1.2684 1.2485 1.0514 5.6307 4.5329 5.7840 7.9619 8.3091 1.0806 1.0728 1.0708 1.0688 1.0685 1.0364 1.0534 1.0848 1.0889 1.0986 1.1188 1.0994 1.0928 1.0939 1.0908 1.0920 1.0898 1.0927 1.0953 1.0981 0.0058 0.0006 0.0022 0.0028 0.0076 0.0125 0.0215 0.0411 0.0677 0.0544 0.0402 0.0795 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