Gaussian 09 GINC-KIMIK2031 CBGUSER 000193991 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2923999999998 0 1 AuxInfo=1/0/N:13,20,22,16,18,21,17,7,6,9,8,15,23,19,5,4,11,10,14,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:41SNN1C3C3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s4;s5;s1s10;s2;s1s11;s10;s11;s12;s14;s15;s16;s17s19;s18s20;s3s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7727.inp" -scrdir="/scratch/" chk=000193991.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193991 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 12 14 8 9 13 23 5 6 10 7 11 8 24 25 9 26 27 28 29 30 31 12 15 14 16 17 32 33 34 18 19 35 20 36 21 37 22 38 21 23 22 39 40 41 1.7663 1.7655 1.5001 1.5001 1.495 1.1562 1.3505 1.5087 1.4778 1.5086 1.4783 1.5393 1.1077 1.1154 1.5393 1.1152 1.1079 1.1108 1.113 1.1129 1.1108 1.4029 1.4061 1.4015 1.4075 1.3957 1.1021 1.1023 1.0994 1.3954 1.402 1.091 1.396 1.0892 1.3959 1.0925 1.3975 1.0911 1.4061 1.4349 1.4004 1.0898 1.09 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 5 5 6 4 4 7 4 4 4 8 8 24 5 5 5 9 9 26 2 2 2 6 6 28 2 2 2 7 7 30 4 4 12 5 5 14 1 1 10 2 2 2 32 32 33 1 1 11 10 10 19 11 11 20 12 12 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 4 4 4 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 9 13 13 6 10 10 7 11 11 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 12 15 15 14 16 16 10 17 17 32 33 34 33 34 34 11 18 18 19 35 35 20 36 36 21 37 37 22 38 38 21 23 23 22 39 39 19 40 40 20 41 41 98.7013 112.0816 110.0177 110.0307 120.6921 124.6482 114.6527 120.5973 124.6904 114.7078 112.6453 111.2524 109.1556 109.3089 109.3678 104.8036 112.64 109.1927 111.1278 109.4087 109.3058 104.8657 110.192 113.0613 107.9328 110.2288 108.5041 106.7417 110.2287 107.9302 113.0645 108.4862 110.189 106.7613 121.6433 120.0215 118.2882 121.5386 120.2571 118.1663 119.408 118.5896 121.9989 109.0271 109.013 115.0517 106.5757 108.4395 108.4036 119.5361 118.5546 121.9049 119.9415 119.9431 120.1154 120.3795 119.6735 119.9468 119.5154 120.4911 119.9923 119.187 120.6009 120.2115 120.9514 119.4727 119.5758 120.4661 119.779 119.7549 119.2637 120.4625 120.271 119.8641 120.0511 120.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 3 3 23 23 19 19 34 34 -1 -2 179.9553 estimate D2E/DX2|estimate D2E/DX2 180.0062 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 14 14 12 12 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 11 11 11 4 4 7 7 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 15 15 4 4 12 12 5 5 16 16 5 5 14 14 1 1 10 10 1 1 11 11 10 10 35 35 11 11 36 36 12 12 37 37 14 14 38 38 15 15 23 23 16 16 39 39 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 14 14 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 10 17 11 18 6 28 29 6 28 29 7 30 31 7 30 31 32 33 34 32 33 34 7 11 7 11 8 24 25 8 24 25 12 15 12 15 9 26 27 9 26 27 14 16 14 16 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 1 17 1 17 19 35 19 35 1 18 1 18 20 36 20 36 21 37 21 37 22 38 22 38 21 23 21 23 22 39 22 39 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41 -63.9301 115.412 64.296 -114.9498 72.5908 -51.2566 -169.0862 -164.6438 71.5088 -46.3208 -72.6358 169.0437 51.1898 164.6061 46.2856 -71.5683 175.9862 60.009 -61.9736 -60.0492 -176.0264 61.9911 -0.0421 179.1381 -179.0272 0.153 65.7849 -171.0754 -55.9043 -115.1337 8.006 123.177 52.8377 -129.6996 -126.2021 51.2607 -65.7143 56.0498 171.2475 115.0277 -123.2082 -8.0105 -52.741 129.5433 126.4822 -51.2335 -84.785 40.6884 157.2434 150.9975 -83.5291 33.0259 36.7838 162.2572 -81.1877 84.843 -157.1782 -40.6323 -36.7986 81.1802 -162.2739 -151.1066 -33.1279 83.4181 -5.3605 175.3207 177.1343 -2.1846 -175.9722 4.1043 1.5749 -178.3486 4.8569 -175.9234 -177.3812 1.8385 176.387 -3.7521 -1.4046 178.4563 -178.3603 1.2463 0.9639 -179.4295 178.5555 -1.1469 -0.6716 179.626 0.205 -179.9284 -179.8717 -0.005 -0.1643 179.9174 179.9752 0.057 0.8688 -179.744 -178.7398 0.6474 -0.9496 179.633 178.7539 -0.6634 -1.4493 179.1623 178.6842 -0.7042 1.3651 -179.2178 -178.7166 0.7005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 246 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 41 41 41 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= 80736 LenC2= 14127 LenP2D= 44770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.56D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.00588 0.00681 0.00864 0.01164 0.01346 0.01578 0.01628 0.01673 0.01704 0.01805 0.01851 0.01898 0.01989 0.02001 0.02037 0.02042 0.02058 0.02078 0.02094 0.02099 0.02110 0.02119 0.02121 0.02136 0.02144 0.02312 0.02963 0.03957 0.04644 0.04981 0.05156 0.05366 0.05502 0.06020 0.06307 0.06803 0.07234 0.07520 0.08098 0.08848 0.09363 0.09469 0.09791 0.09834 0.10442 0.12783 0.13906 0.15690 0.15887 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16052 0.16430 0.17440 0.20110 0.20314 0.21520 0.21975 0.22260 0.22557 0.22720 0.23457 0.23788 0.24559 0.24670 0.25057 0.25692 0.26613 0.27190 0.27958 0.28753 0.29189 0.30072 0.31602 0.32045 0.32099 0.32180 0.32290 0.32330 0.32516 0.32550 0.32821 0.32830 0.32887 0.33343 0.33439 0.33458 0.33684 0.34516 0.34583 0.34692 0.34806 0.34811 0.34870 0.34985 0.35083 0.39469 0.40341 0.41393 0.41467 0.41733 0.43967 0.44790 0.44951 0.45494 0.45942 0.46110 0.46177 0.48159 0.51300 1.23589 RFO step: Lambda=-1.87348248D-07. 1 2 0.00094460 0.00000061 0.00000099 0.00000095 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 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 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 3.48010 3.49457 2.79963 2.80009 2.79358 2.26075 2.60676 2.89397 2.82138 2.89320 2.82012 2.93316 2.08579 2.09490 2.93268 2.09489 2.08523 2.12068 2.09154 2.09171 2.12038 2.69559 2.68722 2.69028 2.69678 2.67239 2.08796 2.08772 2.11514 2.66924 2.67863 2.06868 2.66198 2.07057 2.65711 2.06768 2.66743 2.06852 2.68807 2.72102 2.67266 2.07004 2.06743 2.06953 1.68577 1.99443 1.94791 1.94751 2.08009 2.18506 2.01689 2.07612 2.18824 2.01768 2.02481 1.90488 1.91448 1.89004 1.86693 1.85514 2.02386 1.91509 1.90231 1.86713 1.89147 1.85672 1.98142 1.95009 1.86213 1.90906 1.88837 1.86775 1.98239 1.86136 1.95035 1.88798 1.90806 1.86867 2.16262 2.07505 2.04402 2.16214 2.08053 2.03952 2.10132 2.06278 2.11862 1.91299 1.91342 1.98260 1.88536 1.88368 1.88314 2.10183 2.05670 2.12415 2.12627 2.08393 2.07295 2.12696 2.07416 2.08196 2.10703 2.07711 2.09904 2.09741 2.08056 2.10522 2.09176 2.09404 2.09738 2.09512 2.09098 2.09708 2.07855 2.10856 2.09605 2.08311 2.09498 2.10507 3.14062 3.14080 -1.10311 2.07110 1.11490 -2.06044 1.12496 -1.04405 -3.07980 -2.92803 1.18614 -0.84961 -1.12797 3.07721 1.04068 2.92483 0.84682 -1.18972 3.04802 0.98138 -1.12671 -0.98002 -3.04665 1.12845 -0.00142 -3.08943 3.08636 -0.00165 1.13146 -3.01162 -0.98566 -1.96140 0.17871 2.20467 0.86246 -2.33963 -2.33121 0.74988 -1.12997 0.98721 3.01395 1.96318 -2.20283 -0.17608 -0.84827 2.34265 2.34532 -0.74695 -1.43565 0.75541 2.78420 2.69964 -1.39248 0.63630 0.70665 2.89772 -1.35668 1.44052 -2.77996 -0.75083 -0.70209 1.36062 -2.89344 -2.69770 -0.63499 1.39413 -0.03528 3.07264 -3.11736 -0.00944 -3.08017 0.07009 0.00502 -3.12791 0.01692 -3.08960 3.11025 0.00373 3.09500 -0.06270 -0.00069 3.12479 3.10941 -0.03520 0.00078 3.13934 -3.10426 0.03657 0.00313 -3.13923 0.00800 -3.13493 3.14099 -0.00194 -0.00921 3.13197 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0.00020 0.00000 0.00020 0.00033 0.00036 0.00003 0.00006 -0.00020 -0.00040 0.00006 -0.00013 3.47983 3.49431 2.79914 2.79960 2.79326 2.26060 2.60692 2.89397 2.82117 2.89321 2.81998 2.93324 2.08581 2.09490 2.93277 2.09486 2.08524 2.12078 2.09149 2.09165 2.12048 2.69563 2.68731 2.69034 2.69687 2.67238 2.08799 2.08775 2.11512 2.66920 2.67854 2.06866 2.66193 2.07054 2.65712 2.06768 2.66742 2.06852 2.68802 2.72110 2.67266 2.07007 2.06741 2.06952 1.68584 1.99411 1.94812 1.94779 2.08009 2.18507 2.01683 2.07604 2.18823 2.01773 2.02458 1.90495 1.91451 1.89006 1.86720 1.85499 2.02356 1.91513 1.90244 1.86729 1.89161 1.85656 1.98133 1.95033 1.86210 1.90896 1.88851 1.86760 1.98224 1.86138 1.95065 1.88814 1.90788 1.86854 2.16274 2.07496 2.04400 2.16226 2.08050 2.03947 2.10119 2.06291 2.11862 1.91299 1.91345 1.98274 1.88522 1.88366 1.88312 2.10163 2.05686 2.12419 2.12620 2.08392 2.07303 2.12693 2.07423 2.08191 2.10704 2.07705 2.09909 2.09741 2.08052 2.10526 2.09188 2.09395 2.09736 2.09518 2.09098 2.09702 2.07849 2.10864 2.09603 2.08309 2.09511 2.10498 3.14045 3.14144 -1.10334 2.07048 1.11522 -2.05971 1.12584 -1.04314 -3.07882 -2.92684 1.18736 -0.84832 -1.12890 3.07616 1.03962 2.92362 0.84550 -1.19105 3.04807 0.98159 -1.12659 -0.97999 -3.04647 1.12854 -0.00131 -3.08824 3.08547 -0.00147 1.13130 -3.01187 -0.98603 -1.96064 0.17937 2.20521 0.86214 -2.33968 -2.33251 0.74886 -1.13005 0.98716 3.01381 1.96213 -2.20385 -0.17720 -0.84810 2.34208 2.34653 -0.74647 -1.43600 0.75522 2.78385 2.69935 -1.39261 0.63601 0.70640 2.89762 -1.35694 1.44105 -2.77938 -0.75043 -0.70152 1.36122 -2.89301 -2.69710 -0.63435 1.39461 -0.03510 3.07322 -3.11745 -0.00913 -3.08042 0.06971 0.00503 -3.12802 0.01661 -3.09033 3.11066 0.00372 3.09550 -0.06217 -0.00088 3.12463 3.10949 -0.03507 0.00046 3.13909 -3.10456 0.03627 0.00324 -3.13912 0.00768 -3.13495 3.14078 -0.00185 -0.00890 3.13201 -3.13435 0.00657 0.01244 -3.13596 -3.12615 0.00863 -0.01303 3.13388 3.12934 -0.00693 -0.01638 3.13197 3.12625 -0.00858 0.01579 -3.13115 -3.12512 0.01112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.003913 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.553415e-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 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 12 14 8 9 13 23 5 6 10 7 11 8 24 25 9 26 27 28 29 30 31 12 15 14 16 17 32 33 34 18 19 35 20 36 21 37 22 38 21 23 22 39 40 41 1.8416 1.8492 1.4815 1.4817 1.4783 1.1963 1.3794 1.5314 1.493 1.531 1.4923 1.5522 1.1037 1.1086 1.5519 1.1086 1.1035 1.1222 1.1068 1.1069 1.1221 1.4264 1.422 1.4236 1.4271 1.4142 1.1049 1.1048 1.1193 1.4125 1.4175 1.0947 1.4087 1.0957 1.4061 1.0942 1.4115 1.0946 1.4225 1.4399 1.4143 1.0954 1.094 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 12 8 8 9 5 5 6 4 4 7 4 4 4 8 8 24 5 5 5 9 9 26 2 2 2 6 6 28 2 2 2 7 7 30 4 4 12 5 5 14 1 1 10 2 2 2 32 32 33 1 1 11 10 10 19 11 11 20 12 12 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 4 4 4 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 9 13 13 6 10 10 7 11 11 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 12 15 15 14 16 16 10 17 17 32 33 34 33 34 34 11 18 18 19 35 35 20 36 36 21 37 37 22 38 38 21 23 23 22 39 39 19 40 40 20 41 41 96.5877 114.2727 111.6069 111.5838 119.1804 125.1946 115.5593 118.9531 125.377 115.6048 116.0131 109.1417 109.6916 108.2911 106.9675 106.2917 115.9585 109.7264 108.9943 106.9788 108.3734 106.3824 113.5269 111.7321 106.6919 109.3813 108.1956 107.0143 113.5829 106.6483 111.7471 108.1733 109.3238 107.067 123.9092 118.8917 117.1135 123.8817 119.2057 116.856 120.3967 118.1884 121.3877 109.6063 109.6308 113.5944 108.0231 107.9267 107.8963 120.4261 117.84 121.7047 121.8262 119.4005 118.7715 121.8658 118.8406 119.2873 120.7237 119.0098 120.2662 120.1726 119.2074 120.6201 119.8491 119.9795 120.1713 120.0416 119.8043 120.1541 119.0924 120.8116 120.0949 119.3537 120.0338 120.6119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 3 23 19 34 -1 179.9444 -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 14 14 12 12 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 11 11 11 4 4 7 7 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 15 15 4 4 12 12 5 5 16 16 5 5 14 14 1 1 10 10 1 1 11 11 10 10 35 35 11 11 36 36 12 12 37 37 14 14 38 38 15 15 23 23 16 16 39 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 14 14 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 10 17 11 18 6 28 29 6 28 29 7 30 31 7 30 31 32 33 34 32 33 34 7 11 7 11 8 24 25 8 24 25 12 15 12 15 9 26 27 9 26 27 14 16 14 16 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 1 17 1 17 19 35 19 35 1 18 1 18 20 36 20 36 21 37 21 37 22 38 22 38 21 23 21 23 22 39 22 39 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 -63.2034 118.6654 63.8792 -118.0545 64.4556 -59.8198 -176.4595 -167.764 67.9607 -48.6791 -64.6276 176.3114 59.6263 167.5802 48.5192 -68.1659 174.6384 56.2291 -64.5555 -56.1508 -174.5602 64.6552 -0.0813 -177.0113 176.8354 -0.0945 64.8276 -172.5534 -56.4743 -112.3797 10.2394 126.3184 49.4155 -134.0511 -133.5684 42.965 -64.7425 56.5629 172.6866 112.482 -126.2127 -10.0889 -48.6021 134.2242 134.3767 -42.797 -82.2568 43.2821 159.523 154.6777 -79.7834 36.4575 40.4882 166.0271 -77.7319 82.5355 -159.2799 -43.0196 -40.2269 77.9578 -165.7819 -154.567 -36.3823 79.878 -2.0214 176.0491 -178.6115 -0.5411 -176.4805 4.0157 0.2875 -179.2163 0.9693 -177.0209 178.2042 0.214 177.3306 -3.5925 -0.0395 179.0373 178.1562 -2.017 0.0444 179.8712 -177.8608 2.0954 0.1794 -179.8644 0.4585 -179.618 179.9653 -0.1112 -0.5275 179.4488 -179.6003 0.376 0.7138 -179.6747 -179.1108 0.5008 -0.7467 179.5471 179.2978 -0.4085 -0.9575 179.4281 179.1192 -0.4952 0.9165 -179.379 -179.0598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2923999999998 AuxInfo=1/0/N:13,20,22,16,18,21,17,7,6,9,8,15,23,19,5,4,11,10,14,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:41SNN1C3C3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s4;s5;s1s10;s2;s1s11;s10;s11;s12;s14;s15;s16;s17s19;s18s20;s3s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.031619 0.000000 7.127111 7.897901 0.000000 3.061142 3.243946 5.971412 0.000000 3.059825 3.245064 7.071529 1.350473 0.000000 4.256100 2.492728 6.157790 1.508670 2.485912 0.000000 4.254791 2.493313 8.282908 2.484697 1.508616 2.888421 0.000000 5.558646 1.500123 6.456679 2.536455 3.130656 1.539251 3.092060 0.000000 5.557250 1.500139 8.253550 3.128423 2.536349 3.090894 1.539270 2.488524 0.000000 2.742472 4.585848 4.845902 1.477829 2.505411 2.513967 3.882575 3.581759 4.512848 0.000000 2.742372 4.586938 7.462245 2.506275 1.478254 3.884144 2.515053 4.514728 3.581776 3.032009 0.000000 1.766257 5.756225 5.361910 2.515439 3.153993 3.650240 4.590373 4.887542 5.527800 1.402889 3.179033 0.000000 7.499715 1.495033 8.575626 4.632690 4.633723 3.800234 3.800664 2.453755 2.453962 5.878071 5.878734 7.128574 0.000000 1.765471 5.755501 7.560816 3.151806 2.513325 4.589157 3.650792 5.526632 4.886298 3.174101 1.401497 2.679560 7.127416 0.000000 4.040939 5.014031 3.500227 2.498072 3.625145 3.028629 4.892013 3.731107 5.160542 1.406087 4.179590 2.411394 6.081224 4.413625 0.000000 4.040801 5.020100 8.157706 3.628807 2.502586 4.897120 3.034977 5.166671 3.736707 4.181740 1.407466 4.420032 6.086749 2.409851 5.111774 0.000000 2.725211 7.007692 4.836268 3.803343 4.514441 4.797733 5.972936 5.993768 6.842771 2.447653 4.391097 1.395656 8.323406 3.698568 2.809715 5.504089 0.000000 2.723835 7.007310 8.347710 4.510224 3.801208 5.970398 4.800915 6.839775 5.993550 4.381553 2.445122 3.693815 8.322151 1.395428 5.491576 2.804199 4.371732 0.000000 4.536582 6.408532 2.591086 3.782814 4.848202 4.338362 6.204035 5.088888 6.544900 2.431124 5.153032 2.770945 7.442597 5.088598 1.401961 6.064033 2.417578 5.959969 0.000000 4.540267 6.408966 8.884038 4.848110 3.784204 6.204713 4.342459 6.544367 5.089197 5.151515 2.432504 5.094566 7.441419 2.775345 6.058955 1.395995 5.973589 2.421337 6.804804 0.000000 4.027910 7.291479 3.505631 4.302895 5.220927 5.079906 6.671674 6.081143 7.286224 2.826956 5.256114 2.411669 8.465417 4.811090 2.443413 6.250436 1.395941 5.493907 1.406085 6.785018 0.000000 4.025794 7.283512 8.985410 5.210998 4.294567 6.663072 5.076462 7.275943 6.073284 5.243362 2.817823 4.806685 8.455973 2.408751 6.233984 2.427390 5.497451 1.397468 6.771401 1.400368 6.462369 0.000000 5.971127 7.156517 1.156174 4.947267 6.043612 5.266991 7.315291 5.743490 7.428658 3.739514 6.405447 4.205773 7.986924 6.446240 2.450308 7.183740 3.728348 7.265111 1.434913 7.919220 2.455143 7.969537 0.000000 4.539267 3.394385 5.493919 2.171280 3.397103 1.107658 3.977518 2.173415 4.158522 2.550945 4.672869 3.637267 4.522925 5.173563 2.712128 5.764203 4.546512 6.539185 3.840902 7.011356 4.630026 7.349814 4.652021 0.000000 4.345583 2.570299 7.149526 2.150446 2.767827 1.115359 2.780704 2.179913 3.215438 3.266246 4.182495 4.135078 3.926245 4.809145 4.000929 5.248400 5.343035 6.197335 5.238608 6.540745 5.810987 6.946365 6.236739 1.761322 0.000000 4.344498 2.571866 8.660237 2.767694 2.150767 2.782035 1.115209 3.217693 2.180347 4.181220 3.267678 4.809139 3.927529 4.136598 5.243592 4.006818 6.196556 5.348288 6.538381 5.243970 6.951551 5.810199 7.678203 3.802862 2.247649 0.000000 4.536986 3.395406 9.156630 3.395534 2.169850 3.977781 1.107893 4.159651 2.173565 4.670601 2.550060 5.174539 4.523658 3.637795 5.758721 2.715884 6.542441 4.551404 7.010321 3.845136 7.358377 4.628489 8.167381 5.052771 3.802537 1.762124 0.000000 5.698936 2.188520 5.836649 2.663678 3.236153 2.187574 3.463900 1.110774 2.728465 3.445690 4.409513 4.825315 2.845148 5.472245 3.332592 4.889334 5.828260 6.694671 4.657955 6.216751 5.764232 7.013576 5.185784 2.678746 3.088918 3.893615 4.448206 0.000000 6.397205 2.125396 6.501036 3.446816 4.193455 2.166910 4.108989 1.113000 3.425931 4.301460 5.594854 5.610661 2.565936 6.540037 4.216245 6.276934 6.602220 7.875109 5.462110 7.651140 6.541686 8.362385 5.921430 2.336360 2.645611 4.060740 5.174963 1.784610 0.000000 6.395450 2.125281 9.330973 4.191181 3.446266 4.107933 2.166598 3.425731 1.112873 5.592795 4.300989 6.541083 2.565870 5.609927 6.270686 4.221053 7.878176 6.603801 7.651671 5.462800 8.372645 6.535677 8.525783 5.173708 4.058646 2.645715 2.336514 3.702794 4.218439 0.000000 5.696436 2.188610 7.782186 3.232838 2.662543 3.461962 2.187116 2.728066 1.110822 4.406966 3.443976 5.473442 2.845956 4.821608 4.882921 3.336427 6.699451 5.823698 6.218648 4.654393 7.026090 5.751455 7.010060 4.446878 3.890948 3.088896 2.677582 2.495278 3.702961 1.784774 0.000000 8.010753 2.127013 9.639130 5.331960 5.104321 4.592576 3.998999 3.407191 2.685881 6.676116 6.262873 7.846587 1.102133 7.538093 7.019579 6.349677 9.107014 8.672290 8.402740 7.653438 9.358457 8.718521 9.017094 5.404014 4.525171 4.064057 4.503981 3.846157 3.583375 2.321336 3.223444 0.000000 8.011019 2.126930 8.610165 5.103367 5.333069 3.998449 4.593080 2.685134 3.407367 6.262013 6.676967 7.538337 1.102263 7.845432 6.343733 7.025197 8.671230 9.105604 7.653105 8.401740 8.725421 9.349048 8.095535 4.502757 4.063018 4.526740 5.405119 3.221843 2.320573 3.583618 3.846687 1.767151 0.000000 7.861623 2.199056 8.301280 4.925040 4.926148 4.270968 4.271568 2.789349 2.789738 6.037123 6.037479 7.343886 1.099427 7.341900 6.069146 6.074151 8.468543 8.465133 7.384795 7.381628 8.492102 8.480043 7.800302 4.944570 4.635530 4.636863 4.945011 2.742026 2.936661 2.936659 2.743185 1.786049 1.785752 0.000000 4.908539 4.492345 3.480379 2.711855 3.826651 2.850924 4.869604 3.114635 4.808655 2.167642 4.588659 3.405173 5.365462 5.101030 1.090975 5.365295 3.900625 6.222221 2.165770 6.431525 3.429724 6.816957 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1.17434 0.81380 0.75016 0.60128 0.90158 0.91004 0.81630 0.12472 0.25131 0.22638 1.17435 0.81394 0.75228 0.54601 0.81930 0.93897 0.87213 0.21525 0.13290 0.14627 1.17437 0.81397 0.75542 0.51785 0.90924 0.90962 0.80800 -0.07698 0.20005 0.19779 1.17437 0.81397 0.75540 0.51756 0.82640 0.93141 0.86718 0.14179 0.10621 0.10110 1.17427 0.81400 0.75508 0.37278 0.90047 0.90309 0.84478 -0.15481 -0.14213 0.10911 1.17438 0.81410 0.75459 0.52200 0.81956 0.92036 0.88259 0.20774 -0.03031 0.18089 1.17437 0.81399 0.75381 0.56929 0.94259 0.87561 0.80419 0.19228 0.10015 0.17605 1.17439 0.81412 0.75562 0.52445 0.81482 0.94289 0.86336 0.14764 0.12885 0.07330 1.17454 0.81351 0.78325 0.31760 0.88760 0.83814 0.84445 0.20446 0.23033 0.19916 0.51359 0.25165 0.50336 0.25487 0.50342 0.25686 0.51313 0.25145 0.51496 0.28798 0.51411 0.27071 0.51432 0.27271 0.51479 0.28809 0.51432 0.25737 0.51420 0.25650 0.51637 0.28339 0.51574 0.21094 0.51970 0.22985 0.51361 0.21974 0.51550 0.22353 0.51852 0.24781 0.51487 0.21973 0.51847 0.24350 -4.2392 0.9407 -0.1842 4.3462 -156.6522 -129.1152 -147.0146 12.2559 18.1784 -2.7164 -12.3915 15.1454 -2.7539 12.2559 18.1784 -2.7164 -127.1992 14.5990 -32.9975 -13.1672 68.8432 38.8795 -21.2989 4.0715 -21.3173 -12.6833 -5838.2636 -4120.9847 -1042.9893 382.1678 393.0328 -86.6270 -93.6156 25.6331 -116.2257 -1627.6303 -1118.9792 -939.1928 -129.5047 110.9886 -24.8129 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 0 300.2923999999998 AuxInfo=1/0/N:13,20,22,16,18,21,17,7,6,9,8,15,23,19,5,4,11,10,14,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:41SNN1C3C3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s4;s5;s1s10;s2;s1s11;s10;s11;s12;s14;s15;s16;s17s19;s18s20;s3s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.334745 0.000000 7.297245 7.827244 0.000000 3.210627 3.340778 6.034248 0.000000 3.211933 3.343176 7.195176 1.379437 0.000000 4.488855 2.537695 6.129773 1.531422 2.511583 0.000000 4.492052 2.538493 8.336078 2.508306 1.531013 2.867255 0.000000 5.805397 1.481501 6.405973 2.615236 3.207613 1.552161 3.090903 0.000000 5.805551 1.481745 8.289179 3.201565 2.613895 3.088243 1.551905 2.489021 0.000000 2.843336 4.666141 4.932724 1.493011 2.550678 2.558764 3.928646 3.653652 4.587210 0.000000 2.848321 4.668830 7.675918 2.552178 1.492345 3.931730 2.558496 4.594007 3.653312 3.103945 0.000000 1.841588 5.910856 5.456518 2.576830 3.232014 3.776814 4.709712 5.013704 5.655495 1.426445 3.257754 0.000000 7.771521 1.478301 8.439560 4.712881 4.714806 3.838736 3.838615 2.448095 2.447962 5.932248 5.934603 7.244757 0.000000 1.849245 5.909937 7.770570 3.227801 2.573447 4.707251 3.778111 5.655423 5.011431 3.248688 1.423636 2.755459 7.243051 0.000000 4.145282 5.021119 3.562348 2.510531 3.691044 3.001913 4.921649 3.739632 5.212122 1.422015 4.302376 2.430185 6.062614 4.526610 0.000000 4.153412 5.034201 8.484413 3.700686 2.518328 4.934404 3.009707 5.230079 3.749333 4.308975 1.427073 4.541605 6.074976 2.428756 5.318886 0.000000 2.802093 7.138503 4.907059 3.866873 4.607883 4.915162 6.101128 6.096537 6.962649 2.477068 4.504238 1.414166 8.405164 3.812223 2.811703 5.671373 0.000000 2.802596 7.141037 8.626830 4.601356 3.865255 6.097129 4.922658 6.962537 6.100079 4.487464 2.476994 3.802029 8.407091 1.412500 5.647190 2.811555 4.535268 0.000000 4.661020 6.423566 2.636240 3.828706 4.946018 4.352880 6.270994 5.102515 6.610343 2.481379 5.314136 2.820381 7.411328 5.243804 1.417470 6.314520 2.438328 6.170339 0.000000 4.662933 6.429204 9.273619 4.943439 3.826924 6.272041 4.357062 6.616928 5.107403 5.306161 2.478591 5.246370 7.417088 2.814841 6.299260 1.408658 6.184674 2.439258 7.103022 0.000000 4.127023 7.369693 3.570107 4.366033 5.324950 5.159161 6.777989 6.146767 7.384124 2.875477 5.404082 2.451267 8.491438 4.954286 2.457584 6.474841 1.406083 5.694512 1.422463 7.059813 0.000000 4.130943 7.368718 9.350442 5.317102 4.360664 6.773003 5.161618 7.382236 6.145770 5.388881 2.870148 4.950538 8.489343 2.447819 6.451155 2.445278 5.703250 1.411546 7.049519 1.414313 6.723427 0.000000 6.100911 7.104493 1.196338 4.982123 6.136720 5.234936 7.354210 5.702069 7.459459 3.789888 6.578464 4.260215 7.881448 6.613322 2.474328 7.462676 3.758422 7.496820 1.439903 8.255040 2.481034 8.281415 0.000000 4.744368 3.422971 5.408545 2.161490 3.407659 1.103750 3.953408 2.168600 4.147731 2.564404 4.710349 3.742420 4.548093 5.277223 2.625998 5.806146 4.644078 6.661276 3.807144 7.086295 4.680889 7.462070 4.564878 0.000000 4.642014 2.620111 7.112743 2.172162 2.791948 1.108573 2.758334 2.154629 3.190056 3.326680 4.239869 4.312761 3.969523 4.973842 3.977180 5.266072 5.521344 6.373598 5.269268 6.602826 5.930999 7.081521 6.206198 1.770226 0.000000 4.644704 2.619710 8.680138 2.788889 2.172246 2.757430 1.108567 3.190548 2.154554 4.237878 3.326036 4.974155 3.968515 4.315643 5.255021 3.983675 6.373495 5.530420 6.600826 5.273308 7.082871 5.935616 7.694794 3.782851 2.224073 0.000000 4.749482 3.423752 9.229763 3.403951 2.159014 3.953119 1.103458 4.150127 2.169238 4.706396 2.561559 5.280130 4.547659 3.745166 5.792578 2.627896 6.668137 4.656444 7.085751 3.812077 7.468444 4.686996 8.221737 5.025834 3.783643 1.771036 0.000000 5.927667 2.164577 5.767043 2.762945 3.356229 2.196508 3.513598 1.122213 2.788585 3.513376 4.529360 4.922065 2.803716 5.605253 3.342221 5.024394 5.885750 6.819824 4.646120 6.345295 5.787782 7.145655 5.123012 2.642485 3.078530 3.912258 4.490137 0.000000 6.632564 2.088488 6.428437 3.508976 4.252424 2.169583 4.083108 1.106797 3.407054 4.372367 5.664917 5.736626 2.565546 6.662648 4.223007 6.336633 6.707749 7.996563 5.471218 7.722416 6.608926 8.467983 5.868682 2.338298 2.586531 3.995704 5.141778 1.791994 0.000000 6.634524 2.088189 9.364576 4.246958 3.507129 4.081463 2.169129 3.406605 1.106883 5.658566 4.370449 6.663283 2.563435 5.735506 6.318784 4.228179 7.997803 6.714464 7.715905 5.475868 8.470310 6.609833 8.555797 5.140345 3.996774 2.587869 2.338627 3.758460 4.170874 0.000000 5.924417 2.164856 7.895140 3.346574 2.758668 3.507961 2.195416 2.787335 1.122056 4.517325 3.511706 5.602729 2.805361 4.915405 5.000627 3.352956 6.818582 5.884244 6.334553 4.650482 7.145894 5.782445 7.109084 4.484555 3.909269 3.077406 2.643025 2.616909 3.758722 1.792545 0.000000 8.306890 2.121875 9.518002 5.418933 5.187946 4.638313 4.047194 3.401386 2.667593 6.742253 6.318828 7.983336 1.104900 7.666857 7.014319 6.311394 9.214510 8.765789 8.390216 7.600957 9.407082 8.742687 8.928346 5.441219 4.582843 4.124602 4.539360 3.816810 3.571336 2.298219 3.146217 0.000000 8.307627 2.122088 8.409985 5.188760 5.422715 4.049546 4.638697 2.668817 3.401407 6.320037 6.746235 7.669986 1.104773 7.983033 6.304255 7.028239 8.763488 9.216722 7.597599 8.396525 8.745462 9.405660 7.944483 4.542326 4.126823 4.581866 5.440887 3.145144 2.301677 3.569243 3.818408 1.787924 0.000000 8.066425 2.182370 8.137330 4.979741 4.982080 4.295754 4.296691 2.800954 2.801488 6.050275 6.054138 7.394041 1.119284 7.391839 6.024547 6.039317 8.473332 8.474125 7.308345 7.315757 8.451199 8.448315 7.661075 4.951685 4.668346 4.668138 4.952712 2.695703 2.990518 2.988879 2.698453 1.798586 1.798136 0.000000 5.020822 4.430606 3.519356 2.705106 3.882902 2.741116 4.860958 3.057841 4.829017 2.179189 4.713906 3.428247 5.291475 5.215497 1.094697 5.584414 3.906231 6.378205 2.168248 6.680695 3.441741 7.038512 2.679363 2.357217 3.815126 5.201182 5.813692 2.525732 3.412947 5.920847 4.588060 6.307093 5.454791 5.183832 0.000000 5.025036 4.439611 8.674317 3.887790 2.706510 4.869488 2.739965 4.844326 3.062729 4.718192 2.178442 5.228399 5.300850 3.424246 5.582817 1.095698 6.400300 3.907150 6.695513 2.166786 7.062566 3.433515 7.728002 5.823951 5.206466 3.812433 2.347287 4.611228 5.936368 3.410977 2.537051 5.457536 6.317710 5.198040 5.636020 0.000000 2.892826 8.066847 5.739470 4.741183 5.319039 5.850445 6.806608 7.095968 7.799028 3.457269 5.005779 2.167455 9.376881 4.038604 3.905687 6.140655 1.094169 4.498320 3.435899 6.458003 2.173737 5.746280 4.650187 5.612560 6.351197 7.051847 7.260171 6.925209 7.730087 8.793448 7.675988 10.141154 9.764159 9.471927 5.000268 6.985527 0.000000 2.891651 8.068410 8.909237 5.311124 4.739504 6.800479 5.858634 7.796458 7.099357 4.985922 3.457792 4.022241 9.377724 2.168475 6.113213 3.906033 4.490285 1.094614 6.436951 3.437652 5.727747 2.182799 7.773756 7.250019 7.050834 6.361547 5.626707 7.673901 8.789262 7.737767 6.922679 9.766394 10.141974 9.470900 6.960301 5.001637 4.189634 0.000000 5.758341 6.927187 10.003216 5.839422 4.690038 7.085348 5.004304 7.247161 5.536340 6.261694 3.464339 6.286295 7.754410 3.910193 7.163526 2.172141 7.191153 3.434858 7.971799 1.095419 7.992597 2.180986 9.042721 7.942552 7.424950 5.967636 4.356367 6.916492 8.348090 5.748468 4.981809 7.843320 8.788733 7.562649 7.453609 2.489142 7.473105 4.349199 0.000000 4.980733 8.426942 3.555972 5.459644 6.405098 6.210640 7.867727 7.168874 8.462131 3.969493 6.405391 3.446124 9.511060 5.852839 3.449448 7.429884 2.179420 6.443001 2.186550 7.906075 1.094035 7.468386 2.711200 5.661557 6.976126 8.170908 8.540457 6.772519 7.570950 9.550246 8.190173 10.449046 9.730376 9.433233 4.343553 8.048301 2.517966 6.343931 8.814388 0.000000 4.978669 8.429973 10.134065 6.396588 5.455591 7.862732 6.217171 8.461952 7.173205 6.386540 3.965271 5.842762 9.513874 3.439812 7.402252 3.441115 6.444049 2.176980 7.889377 2.185652 7.460159 1.095148 9.089209 8.532562 8.170214 6.984404 5.673320 8.191254 9.549340 7.578810 6.772733 9.733811 10.451779 9.435279 8.020978 4.341178 6.354102 2.517229 2.522270 8.108558 0.000000 0.2520739 0.2271925 0.1393736 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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 80736 LenC2= 14043 LenP2D= 44342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.96D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1278.82411595132 -1278.90322984411 -0.079113892787 -1279.05668742789 -0.153457583786 -1278.34454331778 0.712144110110 -1279.05261645905 -0.708073141262 -1279.14575365062 -0.093137191579 -1279.14598349992 -0.000229849300 -1279.14611523068 -0.000131730754 -1279.14614870653 -0.000033475853 -1279.14627111016 -0.000122403631 -1279.14627012220 0.000000987960 -1279.14627179396 -0.000001671759 -1279.14627194735 -0.000000153390 -1279.14627207136 -0.000000124006 -1279.14627207655 -0.000000005195 -1279.14627207677 -0.000000000216 -1279.14627207678 -0.000000000009 -1279.14627207682 -0.000000000041 -1279.14627208 18 1.274601453063e+03 -6.939429514733e+03 2.412049346029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66783586e+00 3.70085065e-01 -7.24885854e-02 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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001807145 0.015751056 0.049321950 0.001022205 -0.008098520 -0.021011221 0.064450268 -0.042416396 -0.044967045 0.016962330 -0.004643718 0.007991664 -0.015356395 0.012161221 -0.000353493 0.003383578 -0.005315894 0.006894673 -0.008389672 0.000861596 0.003882137 -0.007504453 -0.009947450 0.013804505 -0.008602274 -0.009171317 0.013416136 -0.005028619 -0.005703756 -0.007701702 0.001999731 -0.008866444 -0.003759616 0.007531928 -0.000081577 -0.004861805 -0.002893122 0.000794807 0.014685426 -0.004629475 0.004994672 -0.010558758 -0.002887017 -0.004286879 0.000773947 -0.004669995 -0.002452583 -0.002397313 0.010707770 0.005282910 0.001126159 -0.000392305 0.010065523 -0.000250271 0.010030157 -0.007852655 -0.007704136 -0.006705702 0.001021974 -0.009607646 0.007408405 0.006906819 0.002745458 -0.002307616 0.009932746 -0.002827576 -0.059686830 0.039693466 0.041653893 -0.000451695 0.002921992 -0.003138570 -0.000009573 -0.003104403 -0.005571026 -0.000329610 -0.003001508 -0.005518634 0.004003453 0.000769511 -0.002035704 -0.000258705 0.001450195 -0.004517648 -0.004509761 0.002180993 -0.000746774 0.004237859 -0.002309995 0.001363716 0.002973991 -0.000223157 -0.003640753 -0.002250275 0.000994012 -0.000878625 0.002190702 -0.001186009 0.000135223 0.002937232 0.001266320 -0.009856768 0.000397952 -0.002111663 -0.000842072 -0.001955917 -0.003358329 -0.001853016 -0.001536696 0.000995868 0.000441603 0.001972623 0.000524798 0.001876568 -0.002122319 0.000709123 -0.003453548 0.002729356 0.000458533 -0.000669703 -0.000654371 0.004394118 -0.001389633 0.064450268 0.013263163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1279.16580268832 -1279.16582254689 -0.000019858571 -1279.16582072285 0.000001824043 -1279.16582295265 -0.000002229800 -1279.16582310804 -0.000000155390 -1279.16582313481 -0.000000026768 -1279.16582313917 -0.000000004365 -1279.16582313925 -0.000000000075 -1279.16582313930 -0.000000000053 -1279.16582313924 0.000000000060 -1279.16582314 10 1.273454895783e+03 -6.872041127906e+03 2.378960415146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098577 -14.019295 -13.995896 -9.959790 -9.957257 -9.952027 -9.948233 -9.942885 -9.935581 -9.935310 -9.933679 -9.930740 -9.928700 -9.928503 -9.926313 -9.925876 -9.920849 -9.920044 -9.919637 -9.919258 -9.916208 -9.906639 -9.905722 -7.699959 -5.723186 -5.718733 -5.708567 -0.846756 -0.841586 -0.817751 -0.798883 -0.761221 -0.744131 -0.721602 -0.703965 -0.695101 -0.687430 -0.658167 -0.642336 -0.609718 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2.293120 2.307964 2.362449 2.336642 2.580232 2.429567 3.651775 3.041909 2.880546 2.794234 2.644052 2.825042 2.828137 2.959136 2.904701 2.783014 2.966449 2.918806 2.954684 2.670982 3.028100 2.725404 3.026138 2.834116 2.902299 3.006042 2.850585 2.752969 2.819098 2.901487 2.731487 3.054356 2.603968 2.883179 2.848480 2.810260 2.839722 2.909363 2.894276 2.707721 3.202496 3.124304 2.810357 2.983363 3.275469 3.034152 2.958422 2.927590 4.083377 3.003907 13.883049 13.836771 13.872640 29.820496 57.412040 57.407973 57.413712 57.401568 57.404081 57.406687 57.406732 57.404683 57.409941 57.401412 57.405217 57.382381 57.396245 57.395893 57.397152 57.389170 57.397991 57.383204 57.381878 57.411819 80.059408 80.072087 495.362605 1.273454895783D+03 PT3819.500S 2017-10-21T17:45:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 0.74105 1.22733 0.97825 1.00681 1.07596 0.89322 1.79377 1.80585 1.79577 0.21144 0.20956 0.21160 0.64273 0.79759 0.66200 0.38915 0.73437 0.56452 1.15942 0.83089 0.83488 0.73338 0.92283 0.90290 1.18217 0.06837 0.03532 0.38251 1.16045 0.82963 0.95293 0.76789 0.93720 0.88773 0.87661 0.18973 0.20331 0.21578 1.17438 0.81377 0.74612 0.47479 0.90070 0.88751 0.78713 -0.10604 -0.04007 0.19929 1.17440 0.81377 0.74818 0.47350 0.90909 0.88134 0.77953 -0.08911 -0.07704 0.20732 1.17425 0.81408 0.72008 0.70923 0.93984 0.84987 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0.415660 0.376701 -0.432006 -0.628874 -0.406640 -0.555687 -0.394162 -0.201767 -0.226754 0.413341 -0.248567 -0.392365 -0.239532 -0.278542 0.234658 0.238187 0.236274 0.234563 0.186305 0.213327 0.210691 0.186277 0.224849 0.226371 0.191986 0.270176 0.246152 0.262553 0.256386 0.231450 0.262637 0.235463 0.00000 -1.73200644e+00 4.76977220e-01 -9.41963350e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4023 1.2124 -0.2394 4.5725 -155.7722 -130.4681 -147.4839 13.9693 16.8802 -3.9968 -11.1975 14.1066 -2.9091 13.9693 16.8802 -3.9968 -136.2565 14.4309 -39.9069 -24.0567 80.4170 26.4835 -20.2795 0.7419 -24.1569 -12.4421 -6048.8465 -4337.3096 -1010.3067 524.0956 314.4185 -0.3563 -143.8457 -44.4282 -146.6074 -1741.5838 -1127.8504 -975.7672 -158.4504 110.0463 -3.0080 0 -1279.1658231 3.838E-9 3.47E-5 -8.3250539,10.4879268,-2.1628729,10.3858361,12.550001,-2.9715575 C01 [X(C20H18N2S1)] -1.7320064 0.4769772 -0.0941963 @ -0.000014437 -0.000052154 -0.000081860 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-0.000021913 -0.000003374 0.000009045 -0.000018927 0.000024334 -0.000007586 -0.000020506 0.000003420 0.000023074 -0.000029303 0.000004112 -0.000009200 -0.000003601 0.000006508 -0.000009609 -0.000000979 0.000006958 -0.000009852 -0.000000532 -0.000005273 0.000004233 0.000013337 0.000003236 0.000002158 -0.000003446 -0.000016226 0.000009244 0.000011338 -0.000007709 -0.000002071 0.000007435 -0.000003916 0.000000804 -0.000010775 -0.000006993 0.000005115 0.000006322 -0.000008148 -0.000011022 -0.000015020 300.2923999999998 AuxInfo=1/0/N:13,20,22,16,18,21,17,7,6,9,8,15,23,19,5,4,11,10,14,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:41SNN1C3C3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s4;s5;s1s10;s2;s1s11;s10;s11;s12;s14;s15;s16;s17s19;s18s20;s3s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000193991 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2923999999998 0 1 AuxInfo=1/0/N:13,20,22,16,18,21,17,7,6,9,8,15,23,19,5,4,11,10,14,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:41SNN1C3C3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s4;s5;s1s10;s2;s1s11;s10;s11;s12;s14;s15;s16;s17s19;s18s20;s3s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8352.inp" -scrdir="/scratch/" chk=000193991-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193991 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000286 0.000068 0.028451 0.009458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.228680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1940.4599504377 274 636 274 84 84 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 41 41 41 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 0 300.2923999999998 AuxInfo=1/0/N:13,20,22,16,18,21,17,7,6,9,8,15,23,19,5,4,11,10,14,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:41SNN1C3C3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s4;s5;s1s10;s2;s1s11;s10;s11;s12;s14;s15;s16;s17s19;s18s20;s3s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.334746 0.000000 7.297245 7.827244 0.000000 3.210628 3.340779 6.034247 0.000000 3.211933 3.343176 7.195175 1.379438 0.000000 4.488855 2.537696 6.129772 1.531422 2.511583 0.000000 4.492053 2.538493 8.336078 2.508306 1.531013 2.867255 0.000000 5.805397 1.481502 6.405973 2.615236 3.207613 1.552161 3.090903 0.000000 5.805551 1.481746 8.289180 3.201565 2.613894 3.088243 1.551905 2.489022 0.000000 2.843337 4.666141 4.932724 1.493011 2.550678 2.558764 3.928646 3.653652 4.587211 0.000000 2.848321 4.668831 7.675918 2.552178 1.492346 3.931731 2.558496 4.594008 3.653312 3.103945 0.000000 1.841589 5.910857 5.456518 2.576830 3.232015 3.776815 4.709712 5.013704 5.655496 1.426446 3.257754 0.000000 7.771521 1.478300 8.439561 4.712882 4.714806 3.838736 3.838614 2.448095 2.447963 5.932248 5.934603 7.244758 0.000000 1.849245 5.909937 7.770570 3.227801 2.573447 4.707251 3.778111 5.655423 5.011431 3.248689 1.423636 2.755459 7.243051 0.000000 4.145283 5.021120 3.562347 2.510532 3.691045 3.001913 4.921649 3.739632 5.212123 1.422015 4.302376 2.430185 6.062614 4.526611 0.000000 4.153411 5.034201 8.484413 3.700686 2.518329 4.934405 3.009708 5.230079 3.749334 4.308975 1.427073 4.541605 6.074976 2.428756 5.318886 0.000000 2.802093 7.138502 4.907058 3.866872 4.607883 4.915161 6.101127 6.096537 6.962649 2.477068 4.504237 1.414165 8.405163 3.812223 2.811702 5.671372 0.000000 2.802596 7.141037 8.626829 4.601356 3.865256 6.097129 4.922659 6.962537 6.100079 4.487464 2.476994 3.802029 8.407092 1.412500 5.647190 2.811554 4.535267 0.000000 4.661020 6.423566 2.636240 3.828706 4.946018 4.352879 6.270994 5.102515 6.610343 2.481379 5.314136 2.820381 7.411328 5.243804 1.417469 6.314519 2.438328 6.170338 0.000000 4.662933 6.429204 9.273620 4.943440 3.826925 6.272042 4.357063 6.616928 5.107404 5.306161 2.478591 5.246370 7.417089 2.814841 6.299261 1.408659 6.184674 2.439258 7.103022 0.000000 4.127023 7.369693 3.570106 4.366032 5.324949 5.159161 6.777988 6.146766 7.384124 2.875477 5.404082 2.451267 8.491438 4.954286 2.457584 6.474840 1.406082 5.694511 1.422463 7.059813 0.000000 4.130942 7.368718 9.350442 5.317103 4.360665 6.773003 5.161619 7.382236 6.145770 5.388881 2.870148 4.950539 8.489344 2.447819 6.451156 2.445278 5.703250 1.411546 7.049519 1.414313 6.723427 0.000000 6.100913 7.104493 1.196337 4.982124 6.136721 5.234936 7.354210 5.702069 7.459460 3.789889 6.578465 4.260215 7.881448 6.613323 2.474328 7.462677 3.758422 7.496820 1.439904 8.255041 2.481034 8.281416 0.000000 4.744369 3.422971 5.408545 2.161490 3.407659 1.103749 3.953407 2.168599 4.147731 2.564405 4.710349 3.742421 4.548093 5.277223 2.625998 5.806146 4.644078 6.661276 3.807144 7.086296 4.680889 7.462071 4.564878 0.000000 4.642015 2.620112 7.112743 2.172162 2.791947 1.108573 2.758333 2.154629 3.190056 3.326680 4.239869 4.312762 3.969523 4.973842 3.977180 5.266072 5.521344 6.373598 5.269268 6.602826 5.930999 7.081521 6.206198 1.770226 0.000000 4.644704 2.619710 8.680138 2.788889 2.172245 2.757430 1.108567 3.190548 2.154554 4.237879 3.326036 4.974156 3.968515 4.315643 5.255022 3.983675 6.373494 5.530420 6.600826 5.273309 7.082870 5.935616 7.694795 3.782851 2.224073 0.000000 4.749483 3.423751 9.229763 3.403951 2.159014 3.953119 1.103459 4.150128 2.169238 4.706396 2.561560 5.280131 4.547659 3.745167 5.792579 2.627897 6.668137 4.656445 7.085751 3.812078 7.468444 4.686996 8.221737 5.025834 3.783643 1.771037 0.000000 5.927667 2.164577 5.767043 2.762945 3.356229 2.196507 3.513597 1.122213 2.788586 3.513375 4.529360 4.922065 2.803717 5.605253 3.342221 5.024394 5.885749 6.819823 4.646120 6.345295 5.787782 7.145655 5.123012 2.642484 3.078529 3.912258 4.490137 0.000000 6.632564 2.088489 6.428438 3.508976 4.252424 2.169583 4.083107 1.106797 3.407054 4.372367 5.664918 5.736626 2.565546 6.662649 4.223007 6.336634 6.707749 7.996563 5.471218 7.722417 6.608926 8.467984 5.868682 2.338298 2.586531 3.995704 5.141779 1.791994 0.000000 6.634524 2.088188 9.364576 4.246958 3.507128 4.081463 2.169129 3.406605 1.106882 5.658565 4.370449 6.663284 2.563435 5.735507 6.318784 4.228180 7.997803 6.714464 7.715904 5.475869 8.470310 6.609833 8.555797 5.140344 3.996774 2.587869 2.338627 3.758460 4.170874 0.000000 5.924417 2.164856 7.895140 3.346574 2.758667 3.507962 2.195416 2.787337 1.122056 4.517325 3.511706 5.602729 2.805361 4.915405 5.000628 3.352956 6.818582 5.884244 6.334553 4.650483 7.145894 5.782445 7.109084 4.484555 3.909269 3.077407 2.643025 2.616910 3.758723 1.792545 0.000000 8.306890 2.121874 9.518002 5.418933 5.187945 4.638314 4.047194 3.401386 2.667593 6.742253 6.318828 7.983336 1.104900 7.666857 7.014319 6.311394 9.214510 8.765788 8.390216 7.600957 9.407081 8.742687 8.928346 5.441218 4.582843 4.124601 4.539359 3.816810 3.571336 2.298218 3.146217 0.000000 8.307627 2.122088 8.409986 5.188761 5.422715 4.049546 4.638696 2.668817 3.401408 6.320038 6.746235 7.669987 1.104773 7.983034 6.304255 7.028240 8.763488 9.216723 7.597599 8.396526 8.745463 9.405661 7.944484 4.542326 4.126823 4.581866 5.440887 3.145145 2.301677 3.569242 3.818409 1.787925 0.000000 8.066425 2.182369 8.137330 4.979741 4.982079 4.295754 4.296690 2.800954 2.801487 6.050274 6.054138 7.394041 1.119285 7.391839 6.024547 6.039317 8.473331 8.474124 7.308344 7.315757 8.451198 8.448315 7.661075 4.951684 4.668346 4.668138 4.952711 2.695703 2.990518 2.988878 2.698453 1.798587 1.798137 0.000000 5.020823 4.430606 3.519356 2.705106 3.882902 2.741116 4.860958 3.057840 4.829018 2.179190 4.713906 3.428247 5.291474 5.215498 1.094697 5.584414 3.906231 6.378205 2.168248 6.680695 3.441741 7.038513 2.679364 2.357217 3.815126 5.201182 5.813692 2.525732 3.412947 5.920847 4.588060 6.307093 5.454792 5.183831 0.000000 5.025037 4.439611 8.674317 3.887790 2.706511 4.869489 2.739966 4.844326 3.062728 4.718192 2.178442 5.228399 5.300851 3.424247 5.582818 1.095698 6.400299 3.907151 6.695512 2.166787 7.062566 3.433515 7.728002 5.823951 5.206466 3.812434 2.347288 4.611228 5.936368 3.410978 2.537051 5.457536 6.317711 5.198039 5.636020 0.000000 2.892827 8.066847 5.739469 4.741183 5.319039 5.850445 6.806608 7.095968 7.799028 3.457269 5.005779 2.167454 9.376881 4.038604 3.905687 6.140655 1.094169 4.498319 3.435898 6.458004 2.173736 5.746281 4.650187 5.612560 6.351197 7.051847 7.260171 6.925209 7.730088 8.793448 7.675988 10.141154 9.764160 9.471926 5.000268 6.985527 0.000000 2.891650 8.068410 8.909237 5.311124 4.739505 6.800479 5.858634 7.796458 7.099357 4.985923 3.457793 4.022242 9.377725 2.168476 6.113214 3.906033 4.490286 1.094615 6.436951 3.437652 5.727748 2.182799 7.773757 7.250020 7.050834 6.361547 5.626708 7.673901 8.789262 7.737767 6.922679 9.766394 10.141974 9.470900 6.960302 5.001638 4.189634 0.000000 5.758340 6.927187 10.003216 5.839422 4.690038 7.085348 5.004304 7.247161 5.536340 6.261694 3.464339 6.286295 7.754410 3.910192 7.163527 2.172141 7.191153 3.434858 7.971799 1.095418 7.992597 2.180986 9.042722 7.942551 7.424950 5.967635 4.356367 6.916492 8.348090 5.748468 4.981809 7.843319 8.788733 7.562649 7.453609 2.489142 7.473105 4.349199 0.000000 4.980733 8.426942 3.555971 5.459643 6.405098 6.210639 7.867726 7.168873 8.462131 3.969492 6.405391 3.446123 9.511060 5.852839 3.449448 7.429883 2.179419 6.443000 2.186550 7.906075 1.094035 7.468386 2.711200 5.661557 6.976125 8.170908 8.540457 6.772518 7.570950 9.550245 8.190173 10.449046 9.730376 9.433233 4.343553 8.048300 2.517966 6.343931 8.814387 0.000000 4.978668 8.429973 10.134065 6.396588 5.455592 7.862732 6.217172 8.461953 7.173205 6.386540 3.965271 5.842762 9.513875 3.439812 7.402253 3.441114 6.444049 2.176980 7.889376 2.185652 7.460159 1.095148 9.089209 8.532562 8.170214 6.984404 5.673320 8.191254 9.549340 7.578810 6.772733 9.733811 10.451780 9.435279 8.020979 4.341179 6.354102 2.517229 2.522270 8.108557 0.000000 C20H18N2S 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 0 300.2923999999998 AuxInfo=1/0/N:13,20,22,16,18,21,17,7,6,9,8,15,23,19,5,4,11,10,14,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:41SNN1C3C3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s4;s5;s1s10;s2;s1s11;s10;s11;s12;s14;s15;s16;s17s19;s18s20;s3s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2520739 0.2271925 0.1393736 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= 80736 LenC2= 14043 LenP2D= 44342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.96D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1278.86083798723 -1278.92017189764 -0.059333910415 -1279.05626520688 -0.136093309240 -1278.43126864898 0.624996557900 -1279.09370745177 -0.662438802787 -1279.16295057171 -0.069243119941 -1279.16537631539 -0.002425743684 -1279.16569467574 -0.000318360342 -1279.16573994723 -0.000045271492 -1279.16575132004 -0.000011372811 -1279.16585767897 -0.000106358926 -1279.16585803379 -0.000000354820 -1279.16585794864 0.000000085144 -1279.16585832728 -0.000000378638 -1279.16585836113 -0.000000033854 -1279.16585836459 -0.000000003460 -1279.16585836496 -0.000000000368 -1279.16585836501 -0.000000000047 -1279.16585836499 0.000000000016 -1279.16585836 19 1.273454657157e+03 -6.872040580001e+03 2.378960114041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132123. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 6.00D+02 1.16D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.84D+02 2.68D+00. 123 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.04D+00 7.07D-02. 123 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.10D-04 1.83D-03. 90 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.27D-07 3.64D-05. 13 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.38D-11 3.37D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.99D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 598 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.205 30.431 296.550 7.250 -4.514 167.782 531.562 73.093 561.784 18.783 -30.865 337.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4990.400S 2017-10-21T18:06:51.000+02:00 -88.09858 -14.01930 -13.99590 -9.95979 -9.95726 -9.95203 -9.94825 -9.94289 -9.93559 -9.93531 -9.93368 -9.93074 -9.92870 -9.92850 -9.92632 -9.92588 -9.92086 -9.92005 -9.91965 -9.91927 -9.91621 -9.90663 -9.90572 -7.69996 -5.72319 -5.71874 -5.70857 -0.84675 -0.84159 -0.81775 -0.79889 -0.76122 -0.74414 -0.72160 -0.70397 -0.69510 -0.68743 -0.65817 -0.64234 -0.60972 -0.59970 -0.57717 -0.56942 -0.55612 -0.54108 -0.52278 -0.51387 -0.48340 -0.45388 -0.45210 -0.44339 -0.43311 -0.42477 -0.42409 -0.41595 -0.41410 -0.40216 -0.39697 -0.38043 -0.37735 -0.37544 -0.36760 -0.36256 -0.35462 -0.34806 -0.34069 -0.33465 -0.33071 -0.32705 -0.32445 -0.31885 -0.31527 -0.30779 -0.30420 -0.29932 -0.29467 -0.28723 -0.26134 -0.25264 -0.24461 -0.23825 -0.20940 -0.20331 -0.17021 -0.08992 -0.08001 -0.05665 -0.05252 -0.01794 -0.01084 0.00080 0.02184 0.03574 0.06361 0.06974 0.07760 0.08140 0.08822 0.09373 0.10000 0.11138 0.11264 0.11816 0.11970 0.12497 0.12945 0.13412 0.13755 0.14232 0.14705 0.15101 0.15807 0.15959 0.16376 0.16823 0.18242 0.18623 0.19505 0.19881 0.20286 0.20791 0.21446 0.21993 0.23351 0.23850 0.24172 0.24581 0.24765 0.24981 0.25359 0.26247 0.26505 0.27060 0.27416 0.27713 0.28996 0.29571 0.30693 0.31015 0.31435 0.32034 0.32736 0.32982 0.33602 0.33827 0.34096 0.34446 0.35100 0.35910 0.36012 0.36663 0.37018 0.37387 0.37405 0.38437 0.38822 0.38925 0.39939 0.40134 0.40603 0.41014 0.41805 0.42374 0.42636 0.43394 0.43529 0.44226 0.44486 0.45391 0.45883 0.46551 0.47414 0.48547 0.49313 0.50283 0.50837 0.52661 0.53042 0.54542 0.55218 0.55709 0.56959 0.58326 0.59396 0.59569 0.59954 0.61152 0.61705 0.62072 0.63655 0.64111 0.65389 0.66360 0.67737 0.69242 0.71030 0.72329 0.73725 0.75359 0.76594 0.77563 0.81845 0.83899 0.84637 0.84858 0.89172 0.89358 0.90136 0.91023 0.91271 0.93659 0.93931 0.94565 0.95561 0.96798 0.97857 0.99770 1.00634 1.02478 1.03442 1.05554 1.06428 1.06673 1.08470 1.09393 1.11257 1.12443 1.13483 1.13724 1.15351 1.16237 1.16608 1.17535 1.19728 1.21840 1.23141 1.25255 1.29185 1.31895 1.32309 1.33263 1.35703 1.36669 1.43725 1.47175 1.50507 1.53956 5.14435 5.18255 5.24353 7.52524 22.26655 22.40738 22.48899 22.52043 22.53692 22.55919 22.57903 22.58714 22.60242 22.60745 22.62342 22.64080 22.65966 22.67573 22.68979 22.70255 22.70555 22.76768 22.78516 22.81038 31.48014 31.52561 191.79217 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 S N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.259131 -0.052783 -0.021250 0.162552 0.178758 -0.565027 -0.563864 -0.372432 -0.373980 0.415706 0.376993 -0.431897 -0.628842 -0.406857 -0.555686 -0.394329 -0.201918 -0.226813 0.413281 -0.248496 -0.392331 -0.239549 -0.278528 0.234621 0.238107 0.236237 0.234535 0.186252 0.213312 0.210738 0.186309 0.224844 0.226350 0.191962 0.270191 0.246189 0.262579 0.256401 0.231421 0.262629 0.235483 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 S N N C C C C C C C C C C C C C C C C C C C C 0.259131 -0.052783 -0.021250 0.162552 0.178758 -0.092299 -0.093092 0.027132 0.023067 0.415706 0.376993 -0.431897 0.014314 -0.406857 -0.285495 -0.148140 0.060661 0.029588 0.413281 -0.017075 -0.129702 -0.004067 -0.278528 0.00000 1.54537568e+00 9.19793541e-01 4.38442026e-02 2.91204783e+02 3.04313714e+01 2.96549887e+02 7.25045173e+00 -4.51353081e+00 1.67782000e+02 -2.9520 -0.0011 -0.0010 0.0013 5.5707 9.7171 38.2698 50.3247 59.2767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2629 50.3041 59.2755 80.1899 101.0449 110.6985 131.2108 158.5295 165.9361 199.8893 212.9351 218.7152 256.2284 286.0999 295.0781 319.8771 321.3939 343.1133 349.3646 364.3451 378.0261 390.6486 422.1766 440.9284 456.9881 485.1195 491.5060 516.2966 547.8437 556.4907 561.9858 603.0367 613.7150 639.3806 654.8833 682.1521 699.8822 711.7920 740.5941 747.0942 762.2375 769.0148 845.4420 846.5925 874.3727 897.0298 921.2672 929.8265 953.3058 964.8893 967.7293 970.8871 989.2380 1015.6107 1018.6225 1030.8137 1043.8346 1048.4152 1064.3763 1067.8154 1107.4913 1111.5210 1134.1139 1139.1352 1147.7548 1168.8778 1174.0457 1185.1692 1204.2683 1205.7108 1239.5555 1258.0190 1264.3062 1281.0878 1295.7274 1309.0366 1323.4637 1335.8183 1353.1705 1360.6418 1367.8184 1375.2702 1377.5608 1417.9243 1431.7925 1452.1666 1457.1449 1458.6478 1462.0560 1463.9281 1473.4286 1479.0638 1483.8681 1550.4021 1562.5515 1589.2664 1595.6286 1621.8271 2177.2181 2825.2597 2836.3377 2866.7957 2981.7431 2988.8531 3013.5742 3017.5309 3018.6316 3058.3690 3062.5208 3077.2268 3127.4104 3139.6490 3150.3537 3150.7786 3151.9211 3168.2657 3172.4828 6.7433 4.4383 3.6984 5.1350 5.1536 4.9211 3.7490 2.8421 4.9507 5.3666 5.6509 1.2296 4.1440 6.4923 4.0397 3.3508 2.5585 3.8536 2.2276 5.4226 4.8354 3.5556 5.4192 3.3674 4.0614 4.0103 4.0268 3.2999 3.8375 6.0338 3.7458 4.9080 4.3208 4.4213 5.8714 5.6446 4.3489 3.3839 3.2988 3.5030 2.7955 1.6628 2.7062 1.6301 1.3833 2.4578 1.5717 2.8587 1.3885 2.2261 2.1424 1.3641 1.3328 5.3718 2.7922 3.5459 2.6229 2.0332 2.9761 2.4732 2.5854 1.3346 1.7747 2.5156 1.5208 1.2879 1.0700 1.9325 1.3040 1.6157 2.3246 1.5502 1.8476 1.9143 1.6516 1.3027 1.3828 1.7015 1.5173 8.1175 4.4642 1.5383 2.3601 2.1793 1.1632 1.2359 1.1528 2.0173 1.1300 2.0023 1.1149 1.0955 1.0556 7.2146 6.0987 6.0529 6.4330 8.4874 12.6323 1.0719 1.0685 1.0573 1.0641 1.0645 1.0871 1.0891 1.0735 1.0962 1.0954 1.1009 1.0856 1.0890 1.0911 1.0891 1.0944 1.1007 1.0979 0.0058 0.0066 0.0077 0.0195 0.0310 0.0355 0.0380 0.0421 0.0803 0.1263 0.1510 0.0347 0.1603 0.3131 0.2072 0.2020 0.1557 0.2673 0.1602 0.4241 0.4071 0.3197 0.5691 0.3857 0.4997 0.5561 0.5732 0.5183 0.6786 1.1009 0.6970 1.0516 0.9588 1.0649 1.4836 1.5475 1.2551 1.0101 1.0660 1.1520 0.9570 0.5794 1.1397 0.6884 0.6231 1.1652 0.7859 1.4562 0.7434 1.2211 1.1821 0.7576 0.7685 3.2645 1.7070 2.2199 1.6838 1.3167 1.9865 1.6615 1.8683 0.9715 1.3449 1.9233 1.1804 1.0367 0.8689 1.5993 1.1142 1.3839 2.1044 1.4455 1.7400 1.8510 1.6338 1.3152 1.4271 1.7889 1.6369 8.8544 4.9209 1.7142 2.6387 2.5815 1.4049 1.5355 1.4422 2.5288 1.4232 2.5282 1.4261 1.4120 1.3695 10.2176 8.7732 9.0076 9.6500 13.1532 35.2805 5.0409 5.0646 5.1198 5.5742 5.6026 5.8171 5.8430 5.7630 6.0410 6.0529 6.1418 6.2558 6.3247 6.3802 6.3704 6.4059 6.5100 6.5107 0.7746 0.8155 0.0625 1.9929 1.3837 0.9117 0.8649 0.7662 4.3960 1.1420 0.4438 0.0190 0.4651 5.9406 0.5401 1.2697 6.7275 0.5368 1.7209 0.1167 0.3152 1.6067 1.0277 1.3122 0.2077 15.5119 3.3016 0.5718 1.3404 1.7062 1.8520 0.1875 0.7334 9.7349 1.0577 4.0310 0.1387 8.6109 6.6577 7.5474 18.5120 48.7206 9.9758 27.1898 0.0802 0.6035 20.2581 3.8809 1.8088 17.6216 21.0684 0.0971 0.0668 23.8532 8.4408 5.5298 7.2666 4.7607 7.0851 0.9259 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