Gaussian 09 GINC-KIMIK2072 CBGUSER 000210760 EM64L-G09RevD.01 20-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 226.23219999999986 0 1 AuxInfo=1/0/N:10,14,6,7,12,13,15,4,5,8,9,17,16,11,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.3,13.3,14.3/rA:40SNCCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s11;s1s11;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26912.inp" -scrdir="/scratch/" chk=000210760.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 000210760 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 32 14 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 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 0 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 16 17 3 8 9 4 5 11 6 18 19 7 20 21 10 22 23 10 24 25 12 26 27 13 28 29 30 31 15 16 14 32 33 14 34 35 36 37 17 38 39 40 1.7386 1.7389 1.5066 1.5012 1.5016 1.5566 1.5579 1.5322 1.5335 1.1074 1.1072 1.5334 1.1069 1.1073 1.5336 1.1101 1.1047 1.5336 1.1047 1.1101 1.5388 1.112 1.1121 1.5385 1.1125 1.1121 1.1059 1.1054 1.4541 1.3637 1.5339 1.1044 1.1083 1.5339 1.1083 1.1044 1.1052 1.1063 1.3589 1.0822 1.0754 1.0755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 3 3 8 2 2 2 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 10 10 22 5 5 5 10 10 24 2 2 2 12 12 26 2 2 2 13 13 28 6 6 6 7 7 30 3 3 15 8 8 8 14 14 32 9 9 9 14 14 34 12 12 12 13 13 36 11 11 17 1 1 11 1 1 15 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 8 9 9 4 5 11 5 11 11 6 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 7 30 31 30 31 31 15 16 16 14 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 17 38 38 11 39 39 15 40 40 93.0509 113.6124 113.3028 109.4997 110.1208 109.6404 111.1469 107.5963 109.1442 109.1152 112.4843 110.5417 108.3602 109.1292 109.8332 106.3024 112.4389 108.4463 110.4459 109.8037 109.1042 106.4219 111.281 109.2256 109.8567 109.3619 110.3214 106.6774 111.2585 109.8675 109.2098 110.3302 109.3847 106.6742 109.3046 112.4722 108.6474 109.8525 109.3481 107.15 109.3685 108.5975 112.4473 109.3829 109.9736 107.0002 109.9572 110.2038 110.0978 110.2037 110.1021 106.2152 122.4802 125.1914 112.3012 111.0012 109.6714 109.2797 110.5713 109.5813 106.63 111.0462 109.276 109.6543 109.5733 110.5582 106.6249 109.8222 110.2413 110.1308 110.2364 110.1227 106.233 113.9618 121.596 124.4421 110.7274 120.5461 128.726 109.9583 121.3981 128.6436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 17 17 16 16 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 2 2 4 4 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 16 16 3 3 15 15 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 11 11 38 38 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 17 17 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 11 39 15 40 4 5 11 4 5 11 12 26 27 12 26 27 13 28 29 13 28 29 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 15 16 15 16 15 16 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 14 32 33 14 32 33 14 32 33 14 34 35 14 34 35 14 34 35 17 38 17 38 1 39 1 39 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 1 40 1 40 -0.185 -179.9596 0.0681 -179.9743 57.362 175.5647 -63.7151 -176.8385 -58.6359 62.0843 -169.6736 68.0304 -50.4184 62.5338 -59.7623 -178.2111 169.5894 50.2843 -67.9312 -62.4452 178.2497 60.0342 63.9227 -58.342 -174.4592 -55.5312 -177.7959 66.0869 -173.8092 63.926 -52.1912 -64.1919 174.197 57.9394 55.5678 -66.0433 177.6991 173.8645 52.2534 -64.0042 86.6425 -91.3135 -35.0062 147.0378 -152.3284 29.7156 57.636 -63.2042 -179.8895 -179.3044 59.8555 -56.8298 -63.1399 176.0199 59.3346 -57.7048 179.8174 63.139 63.1298 -59.3481 -176.0265 179.407 56.9291 -59.7492 -56.2897 65.3883 -177.7716 64.4704 -173.8516 -57.0115 -178.4958 -56.8178 60.0223 56.3397 -65.3384 177.819 178.5501 56.8721 -59.9705 -64.4014 173.9206 57.078 -58.7653 178.7592 62.2056 65.0881 -57.3874 -173.9409 -177.5859 59.9386 -56.615 58.5641 -62.4231 -178.9586 177.3828 56.3956 -60.1399 -65.3818 173.631 57.0955 -178.3992 1.7444 -0.2046 179.939 178.3836 -1.8653 0.2472 179.9983 54.4424 176.0971 -66.9988 176.3946 -61.9507 54.9534 -66.3507 55.3041 172.2081 -54.3443 -176.002 67.1018 66.4677 -55.19 -172.0862 -176.2964 62.0459 -54.8503 0.0605 -179.8932 179.9122 -0.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 57041 LenC2= 10907 LenP2D= 35685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.42D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00481 0.00505 0.00533 0.00542 0.00641 0.00776 0.00891 0.01177 0.01513 0.01818 0.01889 0.02023 0.02103 0.02166 0.02264 0.02309 0.02884 0.03535 0.03858 0.03943 0.04010 0.04133 0.04282 0.04473 0.04774 0.04811 0.04892 0.04976 0.05016 0.05392 0.05480 0.05496 0.05809 0.05848 0.06003 0.06117 0.06410 0.06871 0.07671 0.07829 0.07962 0.07988 0.08002 0.08051 0.08086 0.08102 0.08384 0.08468 0.08554 0.08776 0.09023 0.09461 0.09603 0.11928 0.11958 0.12192 0.12423 0.13773 0.13892 0.14731 0.15347 0.15902 0.15998 0.16550 0.17082 0.20836 0.21582 0.22276 0.23936 0.24579 0.24819 0.25860 0.26823 0.27361 0.27533 0.27839 0.28436 0.28647 0.28714 0.28769 0.29202 0.29647 0.30649 0.31017 0.31361 0.32173 0.32393 0.32464 0.32536 0.32598 0.32724 0.32768 0.32776 0.32791 0.32920 0.32947 0.33001 0.33063 0.33109 0.33163 0.33171 0.33176 0.33195 0.33260 0.33357 0.35710 0.35777 0.36501 0.36583 0.37465 0.39965 0.48666 0.54724 RFO step: Lambda=-1.83179172D-08. 1 2 0.00033815 0.00000008 0.00000006 0.00000005 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 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.39690 3.39098 2.86768 2.80848 2.81154 2.95540 2.95535 2.92091 2.92107 2.08805 2.09427 2.91927 2.09485 2.08899 2.92279 2.09146 2.09370 2.92187 2.09343 2.09055 2.91989 2.11622 2.08289 2.91892 2.08276 2.11470 2.09829 2.09248 2.75162 2.62454 2.91863 2.09343 2.09327 2.91985 2.09330 2.09313 2.09124 2.09759 2.61128 2.06458 2.05613 2.05673 1.56540 2.04729 2.00590 1.91606 1.92934 1.90321 1.94036 1.84590 1.90534 1.93758 1.97167 1.94550 1.86073 1.92633 1.90832 1.84546 1.96336 1.87259 1.94355 1.91200 1.91442 1.85408 1.94029 1.91175 1.90938 1.90473 1.92325 1.87319 1.94083 1.91215 1.89990 1.92351 1.90736 1.87888 1.92992 1.94920 1.91333 1.89260 1.90044 1.87698 1.93650 1.90999 1.94003 1.90377 1.90481 1.86717 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0.00007 -0.00025 0.00001 -0.00024 0.00002 0.00004 0.00006 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00005 0.00007 0.00006 0.00012 0.00014 0.00013 0.00008 0.00010 0.00009 0.00004 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00007 -0.00005 -0.00003 -0.00009 -0.00006 -0.00005 -0.00008 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00002 0.00003 0.00004 0.00003 0.00002 0.00004 0.00002 0.00007 0.00008 0.00007 -0.00021 -0.00002 -0.00044 -0.00025 0.00013 -0.00006 0.00036 0.00017 -0.00002 -0.00006 -0.00006 0.00003 -0.00001 -0.00001 -0.00002 -0.00005 -0.00006 0.00003 0.00005 0.00007 0.00001 0.00003 0.00005 -0.00004 -0.00002 0.00000 0.00031 0.00013 0.00013 -0.00006 -0.00004 0.00000 0.00013 0.00003 -0.00001 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00017 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00010 -0.00003 -0.00002 -0.00002 0.00005 -0.00003 0.00006 -0.00004 0.00002 0.00004 0.00002 0.00002 -0.00007 -0.00003 -0.00002 -0.00006 0.00006 0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00002 -0.00004 -0.00002 0.00007 0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00008 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00008 0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00011 -0.00024 0.00012 0.00055 0.00047 0.00043 0.00031 0.00023 0.00019 -0.00029 -0.00037 -0.00032 -0.00004 -0.00012 -0.00007 0.00036 0.00038 0.00038 0.00006 0.00008 0.00007 -0.00019 -0.00012 -0.00009 -0.00015 -0.00008 -0.00005 -0.00013 -0.00006 -0.00003 0.00009 0.00003 0.00003 0.00005 -0.00001 -0.00001 0.00012 0.00006 0.00006 -0.00008 0.00034 -0.00014 0.00028 -0.00010 0.00031 0.00011 0.00013 0.00010 0.00005 0.00007 0.00003 0.00002 0.00004 0.00000 0.00007 0.00011 0.00011 0.00015 0.00019 0.00019 0.00008 0.00012 0.00012 0.00005 0.00005 0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00014 -0.00013 -0.00011 -0.00017 -0.00016 -0.00014 -0.00020 -0.00019 -0.00017 -0.00001 0.00000 -0.00001 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00016 0.00002 -0.00052 -0.00034 -0.00004 -0.00024 0.00033 0.00013 0.00004 -0.00001 0.00000 0.00010 0.00005 0.00005 0.00003 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00006 -0.00003 -0.00002 -0.00012 -0.00009 -0.00009 0.00047 0.00008 0.00030 -0.00010 3.39686 3.39098 2.86781 2.80851 2.81154 2.95546 2.95533 2.92090 2.92107 2.08804 2.09427 2.91930 2.09485 2.08900 2.92278 2.09145 2.09370 2.92189 2.09343 2.09055 2.91988 2.11618 2.08290 2.91892 2.08275 2.11466 2.09826 2.09251 2.75161 2.62456 2.91864 2.09343 2.09327 2.91983 2.09330 2.09313 2.09124 2.09758 2.61132 2.06459 2.05611 2.05671 1.56536 2.04712 2.00585 1.91606 1.92934 1.90321 1.94035 1.84583 1.90545 1.93754 1.97165 1.94548 1.86078 1.92631 1.90838 1.84542 1.96338 1.87263 1.94358 1.91202 1.91435 1.85405 1.94027 1.91169 1.90944 1.90475 1.92322 1.87322 1.94086 1.91213 1.89993 1.92347 1.90736 1.87887 1.92994 1.94921 1.91328 1.89264 1.90043 1.87696 1.93651 1.90999 1.94006 1.90375 1.90480 1.86716 1.93514 1.90548 1.92441 1.90635 1.92554 1.86543 2.15597 2.18344 1.94252 1.93553 1.90560 1.89715 1.93180 1.91304 1.87954 1.93647 1.89908 1.90535 1.91147 1.93110 1.87919 1.91470 1.93297 1.90705 1.93290 1.90802 1.86740 1.99771 2.15696 2.12835 1.97203 2.05718 2.25387 1.94714 2.08071 2.25532 -0.00048 -3.12803 -0.00157 3.13720 0.86208 2.88424 -1.25708 -3.12983 -1.10767 1.03420 -2.88204 1.29185 -0.78657 1.06947 -1.03983 -3.11825 2.86716 0.76555 -1.29297 -1.06354 3.11804 1.05952 1.03984 -1.14098 3.13638 -1.01781 3.08457 1.07874 -3.10367 0.99870 -1.00713 -1.05139 3.12784 1.10583 1.02366 -1.08030 -3.10231 3.08825 0.98429 -1.03772 1.28071 -1.80252 -0.85236 2.34759 -2.88053 0.31943 1.00540 -1.10097 3.13343 -3.08660 1.09021 -0.95857 -1.06365 3.11316 1.06438 -1.02253 3.13010 1.07976 1.05861 -1.07195 -3.12229 3.08726 0.95670 -1.09364 -0.92803 1.17303 -3.06576 1.18243 -2.99969 -0.95529 -3.04802 -0.94696 1.09744 0.93883 -1.16171 3.07591 3.06280 0.96226 -1.08331 -1.15906 3.02359 0.97801 -1.01514 3.13494 1.08908 1.12748 -1.00563 -3.05149 -3.11829 1.03179 -1.01408 0.99915 -1.10494 3.13184 3.10446 1.00037 -1.04604 -1.14442 3.03467 0.98826 -3.09396 0.06696 -0.00360 -3.12587 3.09168 -0.06592 0.00230 3.12788 0.93261 3.07155 -1.15888 3.05038 -1.09387 0.95889 -1.16216 0.97678 3.02954 -0.92375 -3.06273 1.16714 1.17299 -0.96598 -3.01930 -3.04137 1.10283 -0.95048 0.00322 -3.13519 3.12585 -0.01257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001650 0.000338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.839678e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 16 17 3 8 9 4 5 11 6 18 19 7 20 21 10 22 23 10 24 25 12 26 27 13 28 29 30 31 15 16 14 32 33 14 34 35 36 37 17 38 39 40 1.7976 1.7944 1.5175 1.4862 1.4878 1.5639 1.5639 1.5457 1.5458 1.105 1.1082 1.5448 1.1085 1.1054 1.5467 1.1068 1.1079 1.5462 1.1078 1.1063 1.5451 1.1199 1.1022 1.5446 1.1021 1.1191 1.1104 1.1073 1.4561 1.3888 1.5445 1.1078 1.1077 1.5451 1.1077 1.1076 1.1066 1.11 1.3818 1.0925 1.0881 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 3 3 8 2 2 2 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 10 10 22 5 5 5 10 10 24 2 2 2 12 12 26 2 2 2 13 13 28 6 6 6 7 7 30 3 3 15 8 8 8 14 14 32 9 9 9 14 14 34 12 12 12 13 13 36 11 11 17 1 1 11 1 1 15 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 8 9 9 4 5 11 5 11 11 6 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 7 30 31 30 31 31 15 16 16 14 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 17 38 38 11 39 39 15 40 40 89.6905 117.301 114.9297 109.7822 110.5432 109.0457 111.1742 105.7623 109.1681 111.0149 112.9684 111.4687 106.6118 110.3709 109.3389 105.7369 112.492 107.2915 111.3573 109.5494 109.6882 106.231 111.1705 109.5353 109.3994 109.1327 110.1942 107.3258 111.2015 109.5582 108.856 110.209 109.2835 107.6517 110.5762 111.6807 109.6256 108.4379 108.8872 107.543 110.9534 109.4342 111.1553 109.0778 109.1373 106.9808 110.8736 109.1772 110.2599 109.2261 110.326 106.8817 123.5258 125.103 111.3008 110.899 109.1786 108.6974 110.6857 109.6094 107.6915 110.9515 108.8096 109.1642 109.5199 110.6463 107.6711 109.7054 110.751 109.2646 110.7486 109.3197 106.9945 114.461 123.5835 121.9461 112.9855 117.8725 129.1362 111.5619 119.2182 129.2195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 17 17 16 16 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 2 2 4 4 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 16 16 3 3 15 15 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 11 11 38 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 16 16 17 17 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 11 39 15 40 4 5 11 4 5 11 12 26 27 12 26 27 13 28 29 13 28 29 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 15 16 15 16 15 16 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 14 32 33 14 32 33 14 32 33 14 34 35 14 34 35 14 34 35 17 38 17 38 1 39 1 39 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 1 40 1 -0.0241 -179.2291 -0.0764 179.7417 49.3621 165.2278 -72.0497 -179.3438 -63.4781 59.2443 -165.1118 74.0384 -45.0488 61.2787 -59.5712 -178.6583 164.2554 43.841 -74.1032 -60.9398 178.6458 60.7016 59.589 -65.3663 179.7066 -58.3074 176.7373 61.8102 -177.8198 57.2249 -57.7022 -60.2451 179.2104 63.3577 58.6483 -61.8962 -177.7488 176.9369 56.3924 -59.4602 73.3838 -103.2962 -48.8286 134.4914 -165.036 18.284 57.5991 -63.0888 179.5268 -176.8519 62.4603 -54.9242 -60.9436 178.3686 60.9841 -58.5907 179.3349 61.859 60.6454 -61.429 -178.9049 176.8824 54.8079 -62.668 -53.175 67.2066 -175.6571 67.7497 -171.8687 -54.7324 -174.6394 -54.2578 62.8785 53.7992 -66.5534 176.2428 175.4952 55.1426 -62.0612 -66.3978 173.2496 56.0457 -58.1626 179.619 62.4003 64.597 -57.6214 -174.8401 -178.6673 59.1142 -58.1045 57.2469 -63.3099 179.4405 177.8725 57.3157 -59.9339 -65.5688 173.8743 56.6247 -177.2617 3.8353 -0.1766 -179.0796 177.1428 -3.7632 0.1131 179.207 53.432 175.987 -66.3987 174.7682 -62.6768 54.9374 -66.5886 55.9664 173.5806 -52.9241 -175.4806 66.873 67.2111 -55.3454 -172.9918 -174.2507 63.1928 -54.4536 0.1576 -179.6375 179.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.23219999999986 AuxInfo=1/0/N:10,14,6,7,12,13,15,4,5,8,9,17,16,11,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.3,13.3,14.3/rA:40SNCCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s11;s1s11;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796660 0.000000 4.058790 1.506605 0.000000 4.973407 2.511275 1.556635 0.000000 4.616295 2.504977 1.557943 2.513282 0.000000 6.411542 3.054404 2.569111 1.533452 2.943551 0.000000 6.138731 3.048228 2.569491 2.943524 1.533414 2.511853 0.000000 5.088897 1.501202 2.517006 2.974440 3.872289 3.636321 4.399825 0.000000 4.715953 1.501578 2.512861 3.874608 2.972410 4.415122 3.648461 2.452190 0.000000 6.763116 3.660966 3.020201 2.531904 2.531514 1.533617 1.533593 4.678047 4.692456 0.000000 2.561347 2.506616 1.532214 2.516975 2.517593 3.896105 3.896280 3.045065 3.023097 4.376054 0.000000 6.384335 2.479720 3.845713 4.295150 4.966245 4.564203 5.199201 1.538835 2.919307 5.541330 4.494517 0.000000 6.082809 2.480745 3.843521 4.976775 4.285731 5.221859 4.567130 2.919533 1.538517 5.555707 4.478937 2.510202 0.000000 6.421264 2.938562 4.396715 5.264194 5.256611 5.592280 5.583872 2.532306 2.532738 6.286205 4.884168 1.533857 1.533870 0.000000 2.546338 3.381908 2.618191 2.946976 3.852341 4.465170 5.107675 3.278049 4.069267 5.276189 1.454086 4.764169 5.351685 5.369817 0.000000 1.738560 3.387820 2.572112 3.762416 2.925521 5.037962 4.448110 4.086893 3.323906 5.220046 1.363705 5.386250 4.818337 5.428912 2.340730 0.000000 1.738948 4.516898 3.797860 4.262398 4.827369 5.789734 6.217078 4.385358 4.894047 6.497280 2.359248 5.770679 6.173993 6.173806 1.358925 2.523557 0.000000 5.096945 2.757796 2.204346 1.107386 3.492315 2.165808 3.956379 2.613133 4.185437 3.484793 2.800397 3.938841 5.144193 5.102902 2.714672 4.157155 4.048559 0.000000 4.815125 3.455283 2.175961 1.107208 2.773383 2.174738 3.345783 3.951967 4.677687 2.803888 2.670660 5.348916 5.918650 6.270609 2.965128 3.765719 4.123434 1.772164 0.000000 4.437941 3.451211 2.178019 2.774441 1.106913 3.345536 2.174107 4.681842 3.944664 2.802766 2.673034 5.914444 5.336646 6.264574 3.886947 2.908673 4.719979 3.791991 2.573927 0.000000 4.475321 2.745016 2.204228 3.491228 1.107324 3.955601 2.165406 4.181077 2.602684 3.484249 2.800198 5.126190 3.914504 5.086240 4.248561 2.749366 5.030006 4.363313 3.790452 1.773262 0.000000 6.813394 2.725531 2.833648 2.169045 3.351657 1.110061 2.784687 3.160249 4.063953 2.170951 4.253798 3.768082 4.571497 4.833031 4.832123 5.405206 6.181383 2.491565 3.087961 4.027278 4.187240 0.000000 7.120322 4.042033 3.522385 2.173174 3.949797 1.104716 3.477618 4.367690 5.460506 2.179250 4.685126 5.251723 6.212485 6.433571 5.006129 5.885209 6.315219 2.478857 2.505740 4.173226 5.002911 1.776651 0.000000 6.693750 4.033910 3.523148 3.950257 2.173258 3.477676 1.104687 5.445159 4.377432 2.179318 4.685837 6.185564 5.248376 6.420606 5.972159 4.999812 6.980848 5.003906 4.174258 2.505347 2.479194 3.794088 4.328941 0.000000 6.547348 2.717091 2.832872 3.350463 2.168858 2.784461 1.110128 4.039841 3.180718 2.171274 4.252798 4.538504 3.776937 4.821898 5.449313 4.839531 6.595312 4.187248 4.026601 3.087325 2.490205 2.596308 3.794255 1.776644 0.000000 4.386178 2.183165 2.880896 3.479315 4.309814 4.457882 5.131212 1.111969 2.736249 5.482483 2.811725 2.183276 3.340539 2.822182 2.736659 3.712747 3.615321 3.011885 4.271437 4.987945 4.503574 4.151560 5.151675 6.137374 4.888518 0.000000 5.489477 2.134933 2.686100 2.506790 4.115229 3.105604 4.503690 1.112085 3.414017 4.406011 3.310277 2.176852 3.925153 3.491521 3.277571 4.556315 4.508275 1.844392 3.473460 4.793506 4.677264 2.698612 3.612183 5.601918 4.274487 1.789551 0.000000 4.879065 2.134912 2.678805 4.118253 2.501709 4.527612 3.130071 3.413894 1.112483 4.431196 3.275277 3.924450 2.177321 3.492377 4.562502 3.311500 5.339283 4.681599 4.786363 3.457517 1.822708 4.310984 5.625387 3.633261 2.741404 3.746257 4.248412 0.000000 3.926001 2.183252 2.874682 4.301129 3.485225 5.135888 4.474318 2.738198 1.112051 5.493056 2.783940 3.344795 2.184615 2.827052 3.676902 2.807782 4.238110 4.491793 4.973031 4.270175 3.021110 4.900834 6.139250 5.170452 4.175518 2.551121 3.747285 1.788210 0.000000 6.743037 4.416779 3.448873 2.827549 2.826673 2.178665 2.178643 5.417461 5.425876 1.105932 4.553699 6.442861 6.451796 7.199238 5.383566 5.306654 6.508734 3.819096 2.647964 2.646270 3.818685 3.090334 2.501974 2.502412 3.090629 6.094919 5.082408 5.096749 6.099900 0.000000 7.847932 4.411566 4.018342 3.490624 3.490379 2.176884 2.176918 5.371004 5.390934 1.105362 5.436281 6.008855 6.029351 6.759630 6.322658 6.275303 7.570859 4.321239 3.815976 3.814734 4.320814 2.489100 2.520469 2.520296 2.489955 6.281295 5.069249 5.104401 6.297192 1.768514 0.000000 6.862632 3.439147 4.670021 4.928862 5.924554 5.254152 6.196217 2.175261 3.918561 6.391458 5.147172 1.104359 3.477472 2.182368 5.127729 6.082975 6.050222 4.349785 5.941676 6.810038 6.136137 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3.188643 3.920501 2.171054 3.494237 4.337177 3.339740 5.123319 4.724476 4.761432 3.549298 1.962512 4.440391 5.721842 3.779543 2.859929 3.714747 4.230275 0.000000 4.145347 2.160457 2.933195 4.326242 3.657735 5.149964 4.578142 2.711250 1.119051 5.558666 2.845227 3.334661 2.184371 2.830047 3.447878 3.159730 4.082446 4.500378 5.021060 4.486335 3.292601 4.878346 6.145456 5.317628 4.209541 2.504980 3.714014 1.785334 0.000000 6.927823 4.404472 3.491734 2.847027 2.841709 2.180230 2.180440 5.325938 5.463104 1.110369 4.658284 6.262804 6.393620 7.088885 5.639183 5.332310 6.771433 3.825664 2.640042 2.634956 3.818752 3.088070 2.483746 2.489756 3.090224 6.106110 4.957781 5.206543 6.214483 0.000000 8.003077 4.350198 4.038024 3.512093 3.512066 2.191890 2.192310 5.146602 5.373268 1.107293 5.496708 5.663987 5.889882 6.500884 6.462335 6.314715 7.728145 4.356865 3.822799 3.822072 4.349420 2.485008 2.554107 2.549453 2.495937 6.137429 4.812031 5.221298 6.324475 1.781320 0.000000 7.323817 3.442950 4.713629 4.929656 5.900498 5.037922 5.997060 2.176994 3.915784 6.123096 5.326213 1.107794 3.496907 2.195762 5.206501 6.449646 6.263157 4.497262 6.001785 6.798169 6.208241 4.152909 5.583498 7.013961 5.315499 2.480965 2.489220 4.962041 4.141817 7.054907 6.454924 0.000000 7.478153 2.748262 4.081493 4.321965 4.903491 4.012840 4.631790 2.170677 3.337232 4.806129 5.139311 1.107710 2.817557 2.181914 5.478933 6.227566 6.697042 4.266578 5.426136 5.886665 5.241548 2.995518 4.691252 5.574282 3.811573 3.087449 2.475153 4.158672 4.026687 5.845136 4.974566 1.788868 0.000000 7.019258 2.764916 4.075463 5.067070 4.230173 4.939785 4.040603 3.352716 2.171699 5.012891 5.037812 2.821777 1.107726 2.181339 5.879411 5.606979 6.880642 5.463053 5.996325 5.337532 4.006095 4.232335 5.944168 4.632964 3.049569 4.027238 4.179703 2.474187 3.093282 6.003255 5.253113 3.845911 2.661436 0.000000 6.515905 3.447805 4.685459 5.961753 4.956012 6.228265 5.236729 3.914645 2.176237 6.375194 5.143146 3.495948 1.107635 2.195710 5.857411 5.415575 6.559619 6.250441 6.813448 5.990750 4.435028 5.635156 7.265893 5.771983 4.426865 4.120798 4.963817 2.496722 2.484235 7.253826 6.796079 4.353433 3.844511 1.788520 0.000000 7.873781 3.948331 5.462568 6.234234 6.180324 6.243573 6.173583 3.510513 3.510783 6.819071 6.119985 2.195719 2.196258 1.106635 6.426500 6.866331 7.329477 6.189545 7.288126 7.247429 6.079115 5.334624 7.061159 6.948149 5.233627 3.830203 4.338589 4.340309 3.850175 7.843260 7.050357 2.565044 2.505861 2.501169 2.568273 0.000000 6.405631 3.403948 4.769061 5.688878 5.733257 6.137401 6.165352 2.833962 2.840017 6.859794 5.004677 2.179159 2.180439 1.109996 5.095276 5.675552 5.812385 5.518271 6.654812 6.696556 5.587245 5.427846 6.979911 7.018511 5.441425 2.641750 3.825725 3.835076 2.669493 7.751449 7.352912 2.494719 3.093450 3.093209 2.492490 1.781791 0.000000 3.687757 3.380028 2.939484 2.934862 4.411504 4.323849 5.451216 2.983174 4.236224 5.447947 2.252506 4.435074 5.389343 5.217590 1.092531 3.381846 2.168111 2.250260 3.260685 4.599822 4.912825 4.499155 4.740264 6.432466 5.624953 2.453821 2.809624 4.859013 3.903537 5.716002 6.391752 4.651263 5.095833 5.994431 6.141202 6.264196 5.016131 0.000000 2.498768 3.884954 2.994890 4.233516 2.759331 5.352832 4.254461 4.999845 3.678613 5.236198 2.240609 6.205228 5.157987 6.141223 3.409682 1.088056 3.587567 4.820669 4.117380 2.658258 2.282356 5.781829 6.233627 4.574671 4.701115 4.903304 5.473242 3.161708 3.477012 5.267159 6.250139 7.055712 6.611052 5.592969 5.403986 7.161345 6.124520 4.404829 0.000000 2.512215 5.397719 4.842378 5.229335 5.989743 6.745097 7.358744 5.219051 5.685866 7.620970 3.442000 6.539854 6.927116 6.880686 2.235151 3.593358 1.088376 4.768096 5.197229 5.943742 6.148982 7.031029 7.191761 8.164072 7.630997 4.366259 5.346224 6.117564 4.916951 7.704841 8.662025 6.719173 7.379619 7.749666 7.349338 7.935691 6.336706 2.649436 4.621857 0.000000 0.5178822 0.3418223 0.2632685 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 57041 LenC2= 10876 LenP2D= 35519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.04D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1036.74754472526 -1036.81473469344 -0.067189968175 -1037.15655425884 -0.341819565402 -1037.16186448983 -0.005310230996 -1037.19958425256 -0.037719762729 -1037.19967394040 -0.000089687837 -1037.19977211686 -0.000098176458 -1037.19977972074 -0.000007603879 -1037.19985254302 -0.000072822279 -1037.19985298165 -0.000000438629 -1037.19985352670 -0.000000545056 -1037.19985395577 -0.000000429071 -1037.19985401101 -0.000000055233 -1037.19985401425 -0.000000003246 -1037.19985401436 -0.000000000112 -1037.19985401441 -0.000000000050 -1037.19985401440 0.000000000009 -1037.19985401 17 1.033261299323e+03 -5.285584086968e+03 1.787141932200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57410819e-01 -1.62045784e-01 -1.84974509e-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 16 7 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 1 1 1 0.044165572 0.001920590 0.027836684 0.007766728 -0.006705166 0.000086840 0.004179157 0.008608860 0.003039025 -0.000206405 -0.000981490 -0.002889373 -0.000955237 -0.000650356 0.002171526 -0.003937680 -0.002396923 -0.005406583 -0.004322412 -0.002574807 0.005534073 -0.010834180 0.003399321 -0.001035773 -0.011259721 0.003850277 0.000488364 -0.006748525 -0.000151001 -0.000072100 -0.017559803 0.000073136 -0.023832242 -0.000941663 -0.000284643 -0.005468383 -0.001267479 -0.000340619 0.005495961 -0.002197094 -0.006133853 0.000014532 -0.024272857 -0.001586426 -0.000135259 -0.002983384 -0.000459225 0.006091337 0.005743513 -0.000382416 -0.009292071 -0.000085912 0.003754886 0.001326229 0.000473237 0.000042050 0.001272894 0.000528032 0.000040132 -0.001345893 0.000741192 0.003712141 -0.001004275 0.000534791 0.001390547 0.001041100 0.000072724 0.001375743 -0.001994551 -0.000084803 0.001431892 0.001987451 0.000642667 0.001436927 -0.001042719 0.002766687 -0.000796960 0.001792746 0.000846690 -0.005124207 0.004593191 0.001049467 -0.005637778 -0.004791792 0.002997647 -0.000468015 -0.001802157 0.002367358 0.002075197 0.000058343 -0.001665752 -0.000113512 -0.000044930 0.001670715 -0.000993583 -0.002009485 0.000615030 0.001270367 0.000992843 0.000642833 0.001189747 -0.000995414 0.001642529 -0.000901333 0.001991541 -0.000832148 -0.001290155 0.000001464 0.002491943 0.000996298 -0.000001222 0.000525011 0.000191149 -0.006955874 -0.000078697 0.001195697 0.008100812 0.007770229 0.000017513 -0.003796860 0.044165572 0.006787959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.20933820272 -1037.20935454228 -0.000016339556 -1037.20935446975 0.000000072530 -1037.20935461989 -0.000000150142 -1037.20935464261 -0.000000022719 -1037.20935464623 -0.000000003618 -1037.20935464641 -0.000000000184 -1037.20935464639 0.000000000018 -1037.20935464640 -0.000000000010 -1037.20935465 9 1.032684332769e+03 -5.255020670947e+03 1.772208711833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.110869 -13.980804 -9.939821 -9.923773 -9.918970 -9.908455 -9.908229 -9.905592 -9.904056 -9.888272 -9.886064 -9.885262 -9.885094 -9.884172 -9.882493 -9.882137 -9.879729 -7.712451 -5.734218 -5.729507 -5.724293 -0.834798 -0.796821 -0.745622 -0.706241 -0.678856 -0.675855 -0.660509 -0.654274 -0.633697 -0.572997 -0.557220 -0.537267 -0.530743 -0.503779 -0.494211 -0.487241 -0.475275 -0.449547 -0.432658 -0.404464 -0.399026 -0.395935 -0.379438 -0.371554 -0.369791 -0.364632 -0.363380 -0.356183 -0.347896 -0.334734 -0.327967 -0.323663 -0.320878 -0.315735 -0.312252 -0.302091 -0.294167 -0.286184 -0.277101 -0.272766 -0.269390 -0.263089 -0.259390 -0.246288 -0.217837 -0.205398 -0.155634 -0.043620 0.008620 0.022867 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 0.74105 1.22734 0.97777 1.00775 1.09173 0.84059 1.79617 1.80532 1.79414 0.21056 0.20989 0.21092 0.67871 0.78595 0.65170 0.45305 0.82803 0.41941 1.15939 0.83082 0.81771 0.84482 1.21455 0.88592 0.90405 0.40718 0.07411 0.02578 1.17444 0.81379 0.72519 0.59061 0.85071 0.78532 0.89609 -0.09245 -0.09489 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0.000003025 0.000009042 -0.000002178 -0.000002988 0.000008875 -0.000000019 -0.000000610 0.000016373 -0.000001440 -0.000001367 0.000010422 0.000001547 -0.000014566 -0.000003823 0.000010739 0.000007191 -0.000011836 -0.000003196 -0.000001404 0.000003210 226.23219999999986 AuxInfo=1/0/N:10,14,6,7,12,13,15,4,5,8,9,17,16,11,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.3,13.3,14.3/rA:40SNCCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s11;s1s11;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000210760 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.23219999999986 0 1 AuxInfo=1/0/N:10,14,6,7,12,13,15,4,5,8,9,17,16,11,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.3,13.3,14.3/rA:40SNCCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s11;s1s11;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27698.inp" -scrdir="/scratch/" chk=000210760-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 000210760 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 32 14 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 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 0 2 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 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 (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| 0.000450 0.000113 0.041739 0.011207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.132615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.9182858654 224 512 224 68 68 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 40 40 40 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 0 226.23219999999986 AuxInfo=1/0/N:10,14,6,7,12,13,15,4,5,8,9,17,16,11,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.3,13.3,14.3/rA:40SNCCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s11;s1s11;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.945816 0.000000 4.170834 1.517510 0.000000 5.079391 2.532654 1.563929 0.000000 4.733814 2.509483 1.563901 2.494086 0.000000 6.541051 3.047189 2.592673 1.545762 2.959446 0.000000 6.267689 3.014219 2.584703 2.953314 1.544812 2.546975 0.000000 5.449756 1.486185 2.565237 2.986795 3.878966 3.494911 4.285675 0.000000 4.853673 1.487805 2.533715 3.894992 3.045197 4.430525 3.674700 2.432904 0.000000 6.923025 3.625711 3.049113 2.551161 2.550449 1.546673 1.546188 4.525227 4.704239 0.000000 2.666444 2.527139 1.545678 2.534248 2.562937 3.932363 3.946093 3.201862 3.035572 4.447799 0.000000 6.775174 2.492054 3.886943 4.308403 4.935854 4.392373 5.007886 1.545141 2.919089 5.301654 4.648149 0.000000 6.283248 2.498614 3.870007 5.010552 4.292896 5.203782 4.485857 2.923099 1.544627 5.471216 4.531184 2.526282 0.000000 6.794110 2.959027 4.452238 5.297535 5.274795 5.492290 5.455073 2.544690 2.545600 6.123098 5.026626 1.544474 1.545121 0.000000 2.636661 3.300310 2.644896 3.081202 3.937137 4.576983 5.199250 3.328225 3.894623 5.441039 1.456097 4.808399 5.229477 5.331508 0.000000 1.797563 3.521271 2.605176 3.740726 2.951648 5.056886 4.488405 4.386282 3.526119 5.255973 1.388847 5.711664 5.054635 5.790987 2.349121 0.000000 1.794432 4.493295 3.845246 4.386340 4.924854 5.909585 6.323980 4.536921 4.776473 6.673741 2.386624 5.925724 6.114075 6.241298 1.381832 2.533057 0.000000 5.154510 2.848293 2.220746 1.104951 3.484283 2.190751 3.989772 2.735344 4.242697 3.511635 2.773682 4.103432 5.272286 5.250676 2.765862 4.115477 4.092779 0.000000 4.917522 3.462530 2.159878 1.108242 2.683043 2.179947 3.295140 4.018040 4.682657 2.795749 2.703015 5.395090 5.930429 6.322969 3.247663 3.674920 4.367623 1.764472 0.000000 4.581580 3.452475 2.169163 2.694252 1.108548 3.303100 2.182063 4.701294 4.036155 2.796100 2.739122 5.894848 5.364743 6.309038 4.050576 2.910845 4.898109 3.699048 2.405825 0.000000 4.552321 2.802320 2.219687 3.484323 1.105448 3.992635 2.181541 4.261741 2.753965 3.505751 2.826043 5.185773 3.994796 5.196884 4.271174 2.780786 5.063317 4.377956 3.692066 1.770859 0.000000 6.938414 2.720757 2.860617 2.181379 3.394839 1.106755 2.844253 2.935326 4.079594 2.176972 4.273773 3.519177 4.560843 4.686869 4.849529 5.459969 6.223144 2.540473 3.094092 4.014583 4.272769 0.000000 7.232352 4.050588 3.542010 2.180506 3.950779 1.107940 3.508632 4.248921 5.481176 2.191535 4.712490 5.107123 6.215381 6.353351 5.145584 5.872094 6.454686 2.490695 2.515427 4.099471 5.022348 1.784036 0.000000 6.816707 4.008106 3.537501 3.951604 2.181615 3.509271 1.107797 5.343642 4.423807 2.191190 4.740237 5.992649 5.166605 6.293158 6.079730 5.031090 7.102887 5.024376 4.102387 2.523190 2.481131 3.858297 4.352394 0.000000 6.644731 2.657074 2.830209 3.367489 2.171392 2.834601 1.106274 3.866659 3.165611 2.178143 4.264446 4.283566 3.649504 4.622986 5.449579 4.885557 6.616811 4.249386 3.989467 3.089018 2.520579 2.684846 3.854906 1.787257 0.000000 4.864059 2.166227 2.977980 3.522803 4.410093 4.359185 5.106696 1.119858 2.709930 5.416195 3.046445 2.176252 3.323146 2.810550 2.790716 4.138764 3.807607 3.088452 4.408666 5.127104 4.673484 3.949509 5.055612 6.136635 4.780909 0.000000 5.838387 2.126972 2.726333 2.518349 4.093318 2.919972 4.367458 1.102215 3.393117 4.220210 3.462648 2.169086 3.927019 3.492090 3.422333 4.796627 4.730886 2.013805 3.556806 4.768417 4.719072 2.405228 3.453608 5.472104 4.095985 1.792503 0.000000 4.836586 2.125909 2.670496 4.145061 2.586170 4.624719 3.253572 3.391176 1.102149 4.543697 3.188643 3.920501 2.171054 3.494238 4.337177 3.339739 5.123318 4.724476 4.761431 3.549297 1.962512 4.440390 5.721841 3.779543 2.859928 3.714747 4.230275 0.000000 4.145347 2.160458 2.933194 4.326242 3.657734 5.149964 4.578142 2.711251 1.119052 5.558666 2.845227 3.334661 2.184372 2.830048 3.447878 3.159729 4.082446 4.500378 5.021060 4.486335 3.292602 4.878346 6.145456 5.317627 4.209541 2.504980 3.714014 1.785334 0.000000 6.927823 4.404473 3.491734 2.847027 2.841709 2.180230 2.180440 5.325938 5.463104 1.110369 4.658285 6.262805 6.393620 7.088885 5.639184 5.332311 6.771433 3.825664 2.640042 2.634957 3.818752 3.088070 2.483746 2.489756 3.090225 6.106110 4.957781 5.206543 6.214483 0.000000 8.003076 4.350198 4.038024 3.512093 3.512065 2.191890 2.192310 5.146601 5.373267 1.107293 5.496708 5.663988 5.889882 6.500884 6.462335 6.314714 7.728145 4.356865 3.822798 3.822073 4.349419 2.485008 2.554106 2.549453 2.495937 6.137428 4.812031 5.221298 6.324475 1.781320 0.000000 7.323817 3.442949 4.713629 4.929656 5.900497 5.037922 5.997059 2.176993 3.915784 6.123095 5.326212 1.107793 3.496907 2.195761 5.206501 6.449645 6.263157 4.497263 6.001785 6.798170 6.208241 4.152909 5.583498 7.013960 5.315498 2.480965 2.489220 4.962041 4.141817 7.054907 6.454924 0.000000 7.478153 2.748261 4.081494 4.321965 4.903490 4.012839 4.631790 2.170677 3.337232 4.806129 5.139311 1.107710 2.817557 2.181914 5.478933 6.227566 6.697043 4.266578 5.426136 5.886665 5.241549 2.995518 4.691252 5.574282 3.811572 3.087450 2.475153 4.158672 4.026687 5.845136 4.974566 1.788868 0.000000 7.019257 2.764915 4.075463 5.067069 4.230171 4.939785 4.040602 3.352716 2.171699 5.012890 5.037812 2.821777 1.107726 2.181340 5.879411 5.606978 6.880642 5.463054 5.996324 5.337532 4.006094 4.232334 5.944168 4.632964 3.049568 4.027238 4.179703 2.474187 3.093282 6.003255 5.253113 3.845911 2.661436 0.000000 6.515905 3.447805 4.685459 5.961753 4.956012 6.228265 5.236730 3.914646 2.176238 6.375194 5.143146 3.495949 1.107636 2.195711 5.857412 5.415575 6.559619 6.250442 6.813449 5.990751 4.435028 5.635156 7.265894 5.771983 4.426865 4.120798 4.963817 2.496722 2.484235 7.253827 6.796080 4.353433 3.844512 1.788521 0.000000 7.873781 3.948331 5.462568 6.234234 6.180324 6.243572 6.173582 3.510513 3.510783 6.819070 6.119985 2.195718 2.196258 1.106634 6.426501 6.866331 7.329477 6.189545 7.288126 7.247429 6.079115 5.334624 7.061159 6.948149 5.233626 3.830203 4.338588 4.340309 3.850175 7.843260 7.050357 2.565043 2.505861 2.501169 2.568274 0.000000 6.405631 3.403947 4.769061 5.688878 5.733257 6.137401 6.165351 2.833962 2.840017 6.859794 5.004677 2.179158 2.180439 1.109995 5.095276 5.675552 5.812385 5.518271 6.654812 6.696556 5.587246 5.427846 6.979911 7.018511 5.441425 2.641750 3.825725 3.835076 2.669494 7.751449 7.352912 2.494718 3.093450 3.093209 2.492490 1.781791 0.000000 3.687757 3.380028 2.939484 2.934862 4.411504 4.323849 5.451216 2.983174 4.236224 5.447947 2.252506 4.435074 5.389343 5.217590 1.092531 3.381846 2.168111 2.250259 3.260685 4.599822 4.912826 4.499154 4.740264 6.432465 5.624953 2.453820 2.809624 4.859012 3.903537 5.716002 6.391751 4.651263 5.095833 5.994430 6.141202 6.264196 5.016131 0.000000 2.498768 3.884955 2.994889 4.233516 2.759331 5.352832 4.254462 4.999845 3.678614 5.236197 2.240610 6.205228 5.157987 6.141224 3.409682 1.088056 3.587567 4.820668 4.117380 2.658257 2.282357 5.781828 6.233627 4.574671 4.701115 4.903303 5.473242 3.161708 3.477012 5.267159 6.250139 7.055712 6.611052 5.592969 5.403986 7.161345 6.124520 4.404829 0.000000 2.512215 5.397719 4.842378 5.229335 5.989744 6.745097 7.358745 5.219051 5.685866 7.620970 3.441999 6.539853 6.927116 6.880686 2.235150 3.593358 1.088375 4.768096 5.197230 5.943742 6.148982 7.031030 7.191761 8.164072 7.630997 4.366258 5.346224 6.117564 4.916951 7.704842 8.662025 6.719173 7.379619 7.749665 7.349338 7.935691 6.336706 2.649437 4.621857 0.000000 C15H23NS 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 0 226.23219999999986 AuxInfo=1/0/N:10,14,6,7,12,13,15,4,5,8,9,17,16,11,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.3,13.3,14.3/rA:40SNCCCCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s11;s1s11;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5178822 0.3418223 0.2632685 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= 11628 NPrTT= 57041 LenC2= 10876 LenP2D= 35519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.04D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1036.76880230630 -1036.80245394211 -0.033651635812 -1037.14339762557 -0.340943683454 -1037.15109989284 -0.007702267275 -1037.20843419245 -0.057334299613 -1037.20885009907 -0.000415906618 -1037.20907425519 -0.000224156115 -1037.20910513135 -0.000030876165 -1037.20911135717 -0.000006225818 -1037.20945087771 -0.000339520541 -1037.20945163307 -0.000000755357 -1037.20945146934 0.000000163726 -1037.20945174910 -0.000000279757 -1037.20945176055 -0.000000011455 -1037.20945176186 -0.000000001305 -1037.20945176200 -0.000000000136 -1037.20945176202 -0.000000000024 -1037.20945176206 -0.000000000038 -1037.20945176 18 1.032683920546e+03 -5.255020026668e+03 1.772208368494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239421. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.78D+02 8.64D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 7.82D+01 2.28D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.77D-01 9.59D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 5.64D-04 3.63D-03. 58 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 6.69D-08 1.97D-05. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.24D-12 2.75D-07. 1 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.45D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 543 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.255 8.511 159.983 4.139 -6.913 161.469 346.552 23.173 247.977 20.611 -23.909 314.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3564.600S 2017-11-20T18:04:13.000+01:00 -88.11088 -13.98082 -9.93982 -9.92378 -9.91898 -9.90846 -9.90824 -9.90559 -9.90407 -9.88827 -9.88607 -9.88526 -9.88510 -9.88417 -9.88250 -9.88214 -9.87973 -7.71246 -5.73423 -5.72951 -5.72430 -0.83480 -0.79683 -0.74563 -0.70624 -0.67886 -0.67585 -0.66051 -0.65428 -0.63370 -0.57300 -0.55722 -0.53727 -0.53074 -0.50378 -0.49421 -0.48725 -0.47528 -0.44955 -0.43267 -0.40446 -0.39903 -0.39594 -0.37944 -0.37156 -0.36978 -0.36463 -0.36338 -0.35619 -0.34790 -0.33474 -0.32797 -0.32367 -0.32088 -0.31573 -0.31226 -0.30209 -0.29416 -0.28618 -0.27710 -0.27276 -0.26939 -0.26309 -0.25939 -0.24629 -0.21785 -0.20540 -0.15564 -0.04363 0.00861 0.02287 0.05662 0.07200 0.08999 0.09329 0.09929 0.10435 0.10909 0.11173 0.11968 0.12688 0.12863 0.13408 0.13756 0.14570 0.14663 0.15139 0.15770 0.16370 0.17001 0.17573 0.18344 0.18720 0.18810 0.19332 0.19667 0.19916 0.20668 0.20835 0.21190 0.21815 0.22521 0.23027 0.23238 0.23683 0.24514 0.25145 0.25681 0.26007 0.26867 0.27912 0.29377 0.29459 0.29639 0.30605 0.30755 0.31290 0.31988 0.32703 0.33434 0.33793 0.34361 0.35659 0.36721 0.37691 0.37889 0.39083 0.40324 0.41069 0.41708 0.42307 0.42835 0.43661 0.45140 0.45354 0.46244 0.47123 0.47677 0.48004 0.49057 0.49827 0.50163 0.51169 0.52699 0.53383 0.54009 0.55831 0.56365 0.58118 0.60581 0.60692 0.62557 0.64010 0.65616 0.67980 0.70030 0.71560 0.75684 0.78346 0.80759 0.83368 0.84352 0.84897 0.88103 0.88803 0.89627 0.93070 0.93255 0.94577 0.96676 0.98063 1.01025 1.01393 1.02288 1.03316 1.04865 1.05134 1.07179 1.10099 1.10263 1.11876 1.12478 1.13553 1.14097 1.16384 1.17764 1.18234 1.19295 1.20577 1.22793 1.23343 1.25480 1.26205 1.28932 1.32592 1.32951 1.38365 1.40034 1.41230 1.47100 1.48952 1.50054 1.63387 5.09608 5.12120 5.22324 7.39695 22.38317 22.50435 22.52532 22.55989 22.59912 22.62305 22.63142 22.65163 22.66460 22.68092 22.69151 22.69996 22.71158 22.72179 22.74426 31.60561 191.64806 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 S N 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 H H H 0.269878 -0.164520 0.353025 -0.531292 -0.505531 -0.395608 -0.395441 -0.383470 -0.360999 -0.397563 0.583487 -0.399760 -0.399691 -0.404863 -0.200506 -0.827960 -0.613943 0.199723 0.222380 0.210804 0.188018 0.217971 0.187543 0.184268 0.219801 0.192612 0.213627 0.203022 0.193988 0.188703 0.197902 0.188549 0.200070 0.199263 0.189451 0.212797 0.190916 0.245574 0.265117 0.262656 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 S N C C C C C C C C C C C C C C C 0.269878 -0.164520 0.353025 -0.109189 -0.106708 0.009906 0.008628 0.022769 0.036011 -0.010958 0.583487 -0.011140 -0.010977 -0.001149 0.045068 -0.562842 -0.351287 0.00000 3.17222918e-01 -7.60663055e-02 1.99878586e-01 2.02254610e+02 8.51142781e+00 1.59983419e+02 4.13882854e+00 -6.91309136e+00 1.61468682e+02 -7.0164 -0.0023 -0.0014 -0.0008 11.1874 15.4283 30.8233 44.6316 76.2560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6953 44.4643 76.2328 85.3290 139.6057 150.7257 163.3313 219.0810 243.0488 271.5340 288.1612 300.4511 312.1759 319.2117 386.1783 399.5188 420.6282 437.0495 446.0425 468.7907 497.6906 502.1058 536.2085 600.0572 639.3967 664.1103 685.5188 717.4726 760.9801 777.1250 779.9906 805.3883 807.2887 831.2144 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