Gaussian 09 GINC-KIMIK2105 CBGUSER 000005469 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 337.69679999999977 0 1 AuxInfo=1/0/N:23,21,9,10,11,12,13,16,20,15,22,17,18,14,19,1,6,7,8,4,3,5,2/E:(3,4)(5,6)/CRV:1.3,2.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:41ClSO1OO1NNNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s7;s8s14;s4s13;s8;s2s17;s2s5s8;s17;s18;s1s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s4;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29770.inp" -scrdir="/scratch/" chk=000005469.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005469 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 35 32 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 20 20 21 21 22 23 22 18 19 14 16 40 19 9 10 13 11 12 14 15 17 19 11 24 25 12 26 27 28 29 30 31 16 32 33 15 34 35 36 37 18 20 21 22 38 23 39 23 41 1.7227 1.7703 1.7793 1.2336 1.4216 0.9725 1.2222 1.4704 1.4702 1.4624 1.4659 1.4621 1.3942 1.4259 1.4258 1.4058 1.5298 1.0981 1.093 1.5282 1.0965 1.0982 1.0913 1.0972 1.0971 1.0949 1.5203 1.0983 1.0978 1.5079 1.0912 1.0953 1.0948 1.0917 1.3949 1.3898 1.3861 1.3974 1.085 1.3956 1.0852 1.4017 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 16 9 9 10 11 11 12 15 15 17 6 6 6 11 11 24 6 6 6 12 12 26 7 7 7 9 9 28 7 7 7 10 10 30 6 6 6 16 16 32 3 3 7 8 8 8 14 14 34 4 4 4 13 13 36 8 8 18 2 2 17 2 2 5 17 17 22 18 18 23 1 1 20 21 21 22 2 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 19 40 10 13 13 12 14 14 17 19 19 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 16 32 33 32 33 33 7 15 15 14 34 35 34 35 35 13 36 37 36 37 37 18 20 20 17 21 21 5 8 8 22 38 38 23 39 39 20 23 23 22 41 41 91.744 107.6464 110.4674 110.5577 110.5632 114.5052 125.3277 119.8875 122.4859 123.9391 113.575 110.9946 110.7193 112.1524 109.5417 105.3504 107.8931 110.7478 110.0498 110.5644 108.356 109.4993 107.5405 111.1184 111.9363 106.8643 109.3165 110.4189 107.0862 111.2817 107.1303 110.7296 110.5411 109.7785 107.2737 110.6779 111.6685 110.1628 110.0196 108.1867 105.9647 124.1207 119.3206 116.5584 105.4932 111.4405 109.3118 112.5832 108.5376 109.3519 108.7408 108.0595 105.7383 111.3607 114.0473 108.5929 113.6605 125.8884 120.4512 110.853 127.7368 121.4101 122.1877 110.1675 127.6448 118.6211 121.7405 119.6356 118.4 121.4153 120.1847 119.7262 119.6519 120.6219 120.4958 118.9967 120.5075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 40 40 40 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 17 17 17 19 19 19 15 15 19 19 15 15 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 32 32 32 33 33 33 3 3 3 7 7 7 8 8 20 20 8 8 18 18 2 2 17 17 17 17 38 38 18 18 39 39 1 1 20 20 2 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 18 18 19 19 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 17 21 5 8 13 36 37 11 24 25 11 24 25 12 26 27 12 26 27 16 32 33 16 32 33 9 28 29 9 28 29 10 30 31 10 30 31 3 15 3 15 14 34 35 14 34 35 18 20 18 20 2 5 2 5 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 4 36 37 4 36 37 4 36 37 8 34 35 8 34 35 2 21 2 21 22 38 22 38 23 39 23 39 1 23 1 23 22 41 22 41 21 41 21 41 0.0012 -179.9993 -179.989 0.008 60.9838 -178.0062 -61.8822 58.565 -63.3194 176.1058 -178.7253 59.3903 -61.1845 -58.7134 -178.4979 62.8444 178.5801 58.7956 -59.8621 61.7665 -61.169 -178.6316 -175.5797 61.4848 -55.9778 50.5051 173.0411 -70.0185 -135.6102 -13.0742 103.8662 -50.8639 70.0729 -173.2554 134.8893 -104.1738 12.4979 179.9996 0.2233 -6.4196 173.8041 -89.9968 32.4823 153.4697 89.9977 -147.5232 -26.5358 -179.9881 0.0051 0.0168 -179.99 179.9898 -0.0135 -0.0153 179.9815 -53.6079 -177.646 64.7925 68.9613 -55.0768 -172.6383 -175.2205 60.7414 -56.8201 54.1639 -64.7514 177.1028 174.9584 56.0432 -62.1027 -68.0185 173.0663 54.9204 179.26 60.2999 -63.0271 -56.8528 -175.8129 60.8601 58.4769 -60.4832 176.1899 -1.5556 -123.2986 115.5035 178.232 56.4889 -64.7089 -0.0102 179.9903 179.9962 -0.0034 -179.9961 0.614 -0.0033 -179.3933 -179.9896 -0.0027 0.0098 179.9967 -179.9285 0.0034 -0.5254 179.4065 -0.0097 179.9793 -179.9968 -0.0078 179.9351 -0.0537 0.0032 -179.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 246 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= 16653 NPrTT= 83156 LenC2= 13469 LenP2D= 41416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.99D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00284 0.00541 0.00693 0.00735 0.01009 0.01077 0.01272 0.01324 0.01370 0.01443 0.01767 0.01812 0.01833 0.01948 0.01996 0.02092 0.02114 0.02123 0.02167 0.02198 0.02217 0.02855 0.03703 0.04268 0.04377 0.04562 0.04680 0.04788 0.05245 0.05369 0.05513 0.05650 0.05749 0.05800 0.06164 0.06265 0.06836 0.07949 0.08803 0.08967 0.09005 0.09079 0.09132 0.09336 0.09910 0.09962 0.11677 0.12607 0.12758 0.13076 0.13645 0.14700 0.15917 0.15990 0.16005 0.16043 0.16526 0.18076 0.18850 0.21223 0.21954 0.22048 0.22525 0.23865 0.24072 0.24348 0.24904 0.24928 0.24980 0.25000 0.25200 0.25399 0.26791 0.28036 0.28134 0.28950 0.29499 0.30695 0.30889 0.33476 0.33658 0.33842 0.33890 0.33954 0.34006 0.34019 0.34060 0.34078 0.34211 0.34281 0.34385 0.34564 0.34617 0.34675 0.34697 0.35076 0.35224 0.35380 0.35663 0.36179 0.37019 0.37564 0.40218 0.40436 0.41823 0.42679 0.43233 0.43630 0.45227 0.46053 0.46743 0.47213 0.49227 0.52779 0.88152 0.91687 RFO step: Lambda=-3.29743899D-08. 1 2 0.00163942 0.00000084 0.00000033 0.00000006 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 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 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 3.44742 3.42972 3.54543 2.39373 2.77814 1.87244 2.35798 2.79952 2.80844 2.79917 2.79230 2.79939 2.61833 2.76358 2.66187 2.65616 2.91801 2.11963 2.08726 2.90823 2.08757 2.11504 2.08026 2.09476 2.09340 2.08189 2.91718 2.12076 2.08824 2.93901 2.09063 2.08766 2.07989 2.09883 2.68760 2.66605 2.65411 2.65798 2.06387 2.67456 2.06703 2.66418 2.06508 1.56670 1.90585 1.93018 1.97921 1.97952 1.98421 2.20865 2.08857 2.16712 2.07564 2.03929 1.92618 1.94531 1.91119 1.90195 1.89636 1.88170 1.92550 1.89666 1.95177 1.90165 1.90273 1.88450 1.92344 1.93495 1.90492 1.91289 1.89786 1.88906 1.92338 1.90217 1.88082 1.90820 1.94566 1.90293 1.96017 1.95466 1.89537 1.91032 1.87633 1.86268 2.14517 2.11116 2.02684 1.94745 1.90658 1.86264 1.93664 1.91903 1.88916 1.94002 1.83410 1.93362 1.91650 1.94409 1.89172 1.97606 2.20316 2.10382 1.94904 2.22297 2.11115 2.18590 1.89306 2.20400 2.04879 2.12752 2.10641 2.07964 2.11075 2.09279 2.06256 2.07264 2.14796 2.07496 2.10559 2.10262 0.00638 3.14070 3.13323 0.01333 1.10784 -3.10318 -1.06361 1.03131 -1.08460 3.11808 -3.00570 1.16158 -0.91893 -1.03399 -3.11780 1.08682 3.00318 0.91938 -1.15919 1.37170 -0.78621 -2.83876 -2.69086 1.43441 -0.61814 0.94195 3.06290 -1.14107 -2.26421 -0.14327 1.93595 -0.94492 1.14905 -3.07144 2.25637 -1.93284 0.12985 -3.10258 0.04410 -0.02905 3.11763 -1.32178 0.82601 2.86471 1.76701 -2.36839 -0.32969 3.12782 -0.03223 0.03803 -3.12203 -3.12411 0.03947 -0.03148 3.13210 -0.96853 -3.10254 1.11879 1.17297 -0.96104 -3.02290 -3.06425 1.08493 -0.97693 0.97062 -1.11971 3.05824 3.05141 0.96108 -1.14416 -1.17903 3.01383 0.90859 3.09519 1.07324 -1.02248 -1.00553 -3.02748 1.15999 1.01130 -1.01065 -3.10636 0.03972 -2.09083 2.10294 -3.10684 1.04579 -1.04363 -0.02514 3.12319 3.13374 -0.00111 -3.11393 0.06032 0.00796 -3.10098 -3.14040 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0.00006 -0.00023 -0.00019 -0.00024 -0.00024 -0.00023 -0.00004 -0.00007 -0.00002 0.00008 0.00005 0.00010 0.00005 0.00009 0.00009 -0.00001 0.00002 0.00002 0.00013 0.00017 0.00015 0.00020 0.00024 0.00022 -0.00012 -0.00027 -0.00026 -0.00036 -0.00050 -0.00049 0.00010 0.00008 0.00006 0.00032 0.00030 0.00028 0.00011 0.00003 -0.00014 -0.00022 -0.00040 -0.00031 -0.00037 -0.00019 -0.00010 -0.00016 0.00024 0.00020 0.00004 0.00000 -0.00007 -0.00002 0.00013 0.00017 0.00008 0.00020 0.00017 0.00007 0.00019 0.00016 0.00009 0.00021 0.00018 -0.00006 -0.00008 -0.00002 -0.00006 -0.00007 -0.00001 -0.00011 -0.00012 -0.00006 0.00008 0.00008 0.00012 0.00003 0.00004 0.00008 0.00005 0.00005 0.00009 0.00031 0.00024 0.00034 0.00039 0.00032 0.00042 -0.00019 -0.00004 -0.00015 -0.00001 0.00009 0.00000 0.00005 -0.00005 0.00015 0.00006 -0.00002 -0.00011 -0.00002 -0.00007 0.00007 0.00003 0.00000 -0.00003 0.00009 0.00005 0.00000 0.00003 0.00005 0.00008 0.00011 -0.00007 0.00014 -0.00001 0.00001 -0.00002 -0.00007 -0.00006 -0.00005 -0.00005 0.00003 0.00000 0.00002 0.00001 0.00008 -0.00008 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00008 0.00025 0.00010 -0.00015 0.00004 -0.00005 0.00004 0.00000 0.00011 -0.00005 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00007 0.00002 -0.00007 -0.00001 -0.00002 0.00000 -0.00010 0.00005 -0.00016 0.00017 0.00005 0.00008 -0.00003 0.00000 -0.00002 0.00001 -0.00004 -0.00013 0.00000 0.00014 0.00004 -0.00001 -0.00004 0.00009 0.00000 -0.00009 -0.00001 0.00000 0.00007 -0.00003 0.00003 -0.00005 0.00008 0.00001 -0.00002 -0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00001 -0.00007 -0.00002 0.00008 -0.00004 0.00006 -0.00002 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00005 -0.00004 0.00000 0.00004 0.00009 0.00007 -0.00006 -0.00006 -0.00073 -0.00079 -0.00078 0.00004 0.00008 0.00012 0.00029 0.00032 0.00036 -0.00003 0.00002 -0.00002 -0.00009 -0.00005 -0.00008 0.00079 0.00083 0.00078 0.00088 0.00092 0.00088 -0.00034 -0.00061 -0.00058 -0.00070 -0.00096 -0.00093 0.00025 0.00026 0.00019 0.00059 0.00060 0.00053 0.00012 -0.00011 -0.00026 -0.00048 -0.00055 -0.00060 -0.00062 -0.00063 -0.00068 -0.00070 -0.00003 -0.00013 0.00004 -0.00005 0.00010 0.00010 0.00002 0.00003 0.00015 0.00038 0.00032 0.00012 0.00035 0.00028 0.00008 0.00030 0.00024 -0.00008 -0.00007 -0.00002 -0.00004 -0.00003 0.00002 -0.00010 -0.00010 -0.00005 0.00024 0.00023 0.00027 0.00018 0.00017 0.00021 0.00015 0.00014 0.00019 0.00063 0.00066 0.00072 0.00085 0.00089 0.00094 -0.00009 -0.00007 0.00000 0.00002 0.00012 0.00013 0.00001 0.00003 -0.00001 -0.00005 -0.00003 -0.00007 0.00000 -0.00004 -0.00001 -0.00005 0.00000 -0.00003 0.00005 0.00002 0.00000 0.00002 0.00003 0.00006 3.44753 3.42964 3.54557 2.39373 2.77815 1.87243 2.35791 2.79946 2.80839 2.79912 2.79233 2.79939 2.61834 2.76359 2.66196 2.65608 2.91799 2.11962 2.08726 2.90820 2.08756 2.11504 2.08028 2.09475 2.09340 2.08189 2.91719 2.12072 2.08824 2.93893 2.09062 2.08765 2.07987 2.09882 2.68754 2.66605 2.65413 2.65796 2.06386 2.67456 2.06702 2.66417 2.06508 1.56668 1.90581 1.93014 1.97913 1.97977 1.98431 2.20849 2.08860 2.16708 2.07568 2.03929 1.92629 1.94526 1.91120 1.90189 1.89637 1.88169 1.92551 1.89672 1.95179 1.90157 1.90273 1.88448 1.92344 1.93484 1.90497 1.91274 1.89803 1.88911 1.92346 1.90214 1.88082 1.90818 1.94567 1.90289 1.96005 1.95466 1.89551 1.91036 1.87632 1.86264 2.14527 2.11116 2.02675 1.94744 1.90657 1.86271 1.93661 1.91906 1.88912 1.94010 1.83411 1.93360 1.91641 1.94410 1.89173 1.97605 2.20315 2.10384 1.94908 2.22293 2.11115 2.18583 1.89304 2.20409 2.04875 2.12758 2.10639 2.07964 2.11073 2.09281 2.06252 2.07262 2.14802 2.07492 2.10559 2.10266 0.00647 3.14076 3.13317 0.01327 1.10710 -3.10397 -1.06439 1.03135 -1.08452 3.11820 -3.00541 1.16190 -0.91857 -1.03402 -3.11778 1.08680 3.00309 0.91933 -1.15927 1.37249 -0.78538 -2.83798 -2.68998 1.43533 -0.61726 0.94161 3.06230 -1.14165 -2.26491 -0.14423 1.93501 -0.94467 1.14931 -3.07124 2.25696 -1.93225 0.13038 -3.10246 0.04399 -0.02930 3.11715 -1.32233 0.82541 2.86409 1.76638 -2.36906 -0.33038 3.12779 -0.03236 0.03807 -3.12209 -3.12401 0.03956 -0.03145 3.13212 -0.96838 -3.10215 1.11910 1.17309 -0.96069 -3.02262 -3.06417 1.08524 -0.97669 0.97055 -1.11978 3.05822 3.05137 0.96104 -1.14414 -1.17913 3.01373 0.90854 3.09543 1.07347 -1.02221 -1.00535 -3.02731 1.16020 1.01146 -1.01050 -3.10618 0.04036 -2.09017 2.10366 -3.10599 1.04667 -1.04268 -0.02523 3.12312 3.13374 -0.00109 -3.11381 0.06045 0.00798 -3.10095 -3.14040 0.00304 -0.00672 3.13672 -3.14149 -0.00745 -0.03214 3.10190 0.00728 -3.13974 -3.13614 0.00002 3.13384 -0.00233 -0.00016 -3.13633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.007087 0.001639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.213189e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 20 20 21 21 22 23 22 18 19 14 16 40 19 9 10 13 11 12 14 15 17 19 11 24 25 12 26 27 28 29 30 31 16 32 33 15 34 35 36 37 18 20 21 22 38 23 39 23 41 1.8243 1.8149 1.8762 1.2667 1.4701 0.9909 1.2478 1.4814 1.4862 1.4813 1.4776 1.4814 1.3856 1.4624 1.4086 1.4056 1.5441 1.1217 1.1045 1.539 1.1047 1.1192 1.1008 1.1085 1.1078 1.1017 1.5437 1.1223 1.105 1.5553 1.1063 1.1047 1.1006 1.1107 1.4222 1.4108 1.4045 1.4065 1.0922 1.4153 1.0938 1.4098 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 16 9 9 10 11 11 12 15 15 17 6 6 6 11 11 24 6 6 6 12 12 26 7 7 7 9 9 28 7 7 7 10 10 30 6 6 6 16 16 32 3 3 7 8 8 8 14 14 34 4 4 4 13 13 36 8 8 18 2 2 17 2 2 5 17 17 22 18 18 23 1 1 20 21 21 22 2 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 19 40 10 13 13 12 14 14 17 19 19 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 16 32 33 32 33 33 7 15 15 14 34 35 34 35 35 13 36 37 36 37 37 18 20 20 17 21 21 5 8 8 22 38 38 23 39 39 20 23 23 22 41 41 89.7651 109.1971 110.5911 113.4004 113.4183 113.6868 126.5461 119.666 124.1671 118.9253 116.8428 110.362 111.458 109.5031 108.9736 108.6536 107.8133 110.3232 108.6705 111.8284 108.9563 109.0184 107.974 110.205 110.8642 109.1438 109.6007 108.7392 108.2353 110.2018 108.9866 107.7632 109.3317 111.4779 109.0297 112.3097 111.9936 108.5968 109.453 107.5057 106.7234 122.9094 120.9605 116.1294 111.5806 109.2387 106.7216 110.9614 109.9525 108.2411 111.1552 105.0862 110.7885 109.8073 111.3883 108.3878 113.22 126.2316 120.54 111.6719 127.367 120.9598 125.2427 108.4643 126.2801 117.3869 121.898 120.6883 119.1547 120.937 119.9081 118.176 118.7534 123.0693 118.8865 120.6414 120.4714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 40 40 40 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 17 17 17 19 19 19 15 15 19 19 15 15 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 32 32 32 33 33 33 3 3 3 7 7 7 8 8 20 20 8 8 18 18 2 2 17 17 17 17 38 38 18 18 39 39 1 1 20 2 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 18 18 19 19 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 17 21 5 8 13 36 37 11 24 25 11 24 25 12 26 27 12 26 27 16 32 33 16 32 33 9 28 29 9 28 29 10 30 31 10 30 31 3 15 3 15 14 34 35 14 34 35 18 20 18 20 2 5 2 5 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 4 36 37 4 36 37 4 36 37 8 34 35 8 34 35 2 21 2 21 22 38 22 38 23 39 23 39 1 23 1 23 22 41 22 41 21 41 21 0.3654 179.9486 179.5208 0.7639 63.4743 -177.7992 -60.9404 59.0896 -62.1431 178.6527 -172.2138 66.5535 -52.6507 -59.2433 -178.6368 62.27 172.0698 52.6763 -66.4169 78.5927 -45.0466 -162.6491 -154.1752 82.1855 -35.4169 53.97 175.4914 -65.3786 -129.7299 -8.2085 110.9215 -54.1401 65.8357 -175.9804 129.2804 -110.7439 7.44 -177.7647 2.5265 -1.6643 178.6269 -75.7322 47.3267 164.1356 101.2424 -135.6986 -18.8898 179.2111 -1.8469 2.1787 -178.8792 -178.9982 2.2612 -1.8035 179.4559 -55.4926 -177.7623 64.1017 67.2063 -55.0634 -173.1994 -175.5684 62.1619 -55.9741 55.6126 -64.1544 175.2244 174.8327 55.0656 -65.5555 -67.5535 172.6795 52.0583 177.3412 61.4919 -58.5838 -57.6125 -173.4619 66.4624 57.9435 -57.9058 -177.9816 2.2761 -119.7958 120.4898 -178.009 59.9191 -59.7953 -1.4406 178.9458 179.5503 -0.0634 -178.4148 3.4559 0.4563 -177.673 -179.9316 0.1771 -0.3833 179.7254 -179.9941 -0.4246 -1.8409 177.7286 0.4172 -179.8926 -179.6903 -0.0001 179.556 -0.1348 -0.0111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.69679999999977 AuxInfo=1/0/N:23,21,9,10,11,12,13,16,20,15,22,17,18,14,19,1,6,7,8,4,3,5,2/E:(3,4)(5,6)/CRV:1.3,2.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:41ClSO1OO1NNNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s7;s8s14;s4s13;s8;s2s17;s2s5s8;s17;s18;s1s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s4;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243885 0.000000 5.897889 4.233691 0.000000 10.172928 12.257153 8.541724 0.000000 7.509661 2.641360 3.535119 10.907230 0.000000 8.080587 8.852025 4.973693 3.685734 7.422857 0.000000 6.587711 6.014131 2.322715 6.436691 4.634159 2.864934 0.000000 5.210738 2.620492 2.510906 9.689149 2.359865 6.389275 3.630358 0.000000 7.231608 8.128561 4.689850 4.186890 6.761903 1.470369 2.470845 5.547802 0.000000 7.594496 8.201501 4.068837 4.800680 6.988655 1.470150 2.468833 5.925697 2.415592 0.000000 7.045941 6.856322 3.677417 5.643617 5.285935 2.472659 1.465903 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7.230847 7.281326 2.816082 6.203676 5.845049 2.483110 1.481371 4.974591 2.901574 1.538968 2.477207 0.000000 8.722358 10.404639 6.283576 2.486437 8.862866 1.481258 4.304862 7.783149 2.476250 2.480454 3.826216 3.824246 0.000000 5.800573 4.907384 1.266709 7.954916 3.731435 4.205281 1.385559 2.496121 3.666592 3.608277 2.557613 2.479113 5.580690 0.000000 5.673880 4.085182 2.459747 8.652403 2.864761 5.112464 2.497323 1.462421 4.161103 4.846009 2.958324 3.880833 6.430755 1.555255 0.000000 10.059227 11.369278 7.458568 1.470131 9.564507 2.512610 5.286148 8.743616 3.189420 3.803978 4.468501 4.927616 1.543703 6.626977 7.318337 0.000000 4.085656 2.687583 3.176604 10.632153 3.584417 7.112488 4.547181 1.408602 6.272850 6.515249 5.330820 5.624658 8.307612 3.256195 2.537051 9.411025 0.000000 4.604896 1.814929 4.181981 12.043093 3.838364 8.481625 5.826253 2.363585 7.667570 7.823450 6.650556 6.838994 9.702512 4.475306 3.758026 10.808360 1.422215 0.000000 6.479310 1.876162 3.547769 11.046454 1.247788 7.428713 4.620317 1.405580 6.569536 7.012147 5.219535 5.781235 8.812290 3.415585 2.470374 9.670624 2.397466 2.605001 0.000000 2.780216 4.038854 3.419236 10.099390 4.859822 6.769178 4.581551 2.514699 5.976565 6.129590 5.358932 5.537323 7.794214 3.489152 3.064850 9.000261 1.410812 2.460128 3.741622 0.000000 4.109108 2.891491 5.152967 12.897539 5.227255 9.420692 6.902679 3.678926 8.648924 8.677454 7.776830 7.815424 10.548968 5.577106 4.981474 11.739412 2.459772 1.404497 4.003516 2.861651 0.000000 1.824296 4.583820 4.543148 11.117322 5.991071 7.920756 5.886081 3.747263 7.195803 7.194213 6.703221 6.706924 8.836122 4.810679 4.463069 10.109591 2.407146 2.780622 4.789755 1.406541 2.432802 0.000000 2.791069 4.169575 5.311295 12.471339 6.174350 9.173267 6.932957 4.226270 8.443951 8.400654 7.803714 7.761995 10.158421 5.721875 5.272532 11.422279 2.825696 2.431570 4.926728 2.475882 1.415316 1.409823 0.000000 6.555398 8.063762 4.656398 4.856404 6.758481 2.160679 2.785810 5.388732 1.121660 2.738167 2.183748 3.331648 2.821195 3.694183 4.067305 3.757593 5.854587 7.275482 6.537535 5.344587 8.129417 6.463208 7.775822 0.000000 8.268607 8.908307 5.677251 4.115883 7.104200 2.123024 3.421857 6.278578 1.104528 3.397966 2.166884 3.894055 2.675988 4.574244 4.832666 2.836100 7.040339 8.423434 7.189412 6.787429 9.436911 8.014193 9.257248 1.798918 0.000000 8.103520 9.321863 4.718034 4.864818 8.001488 2.116642 3.423839 6.963895 3.390265 1.104696 3.891252 2.166406 2.667493 4.500582 5.841120 3.919515 7.422260 8.679391 7.888978 7.030387 9.494289 8.023190 9.200971 3.745301 4.221857 0.000000 6.423856 8.335842 3.946947 5.271347 7.337047 2.167564 2.786127 5.872214 2.744887 1.119233 3.335620 2.178007 2.828833 3.634441 4.800030 4.319500 6.127966 7.448870 7.004453 5.526038 8.162529 6.463685 7.728164 2.566163 3.756693 1.798920 0.000000 7.090382 6.469905 3.962758 6.545605 4.634240 3.432543 2.133969 3.913789 2.176384 3.886629 1.100824 3.428684 4.639159 2.700414 2.472588 5.186279 4.879576 6.178492 4.715806 4.987045 7.328960 6.350941 7.406885 2.475985 2.508984 4.925339 4.128720 0.000000 8.396179 7.423730 4.277873 5.901782 5.251940 2.755550 2.118119 5.022413 2.170930 3.327480 1.108499 2.772831 4.084527 3.205743 3.622431 4.437295 6.100025 7.338290 5.594880 6.294398 8.545449 7.664977 8.694182 3.093274 2.458888 4.126921 4.032251 1.790048 0.000000 8.290732 7.722447 3.476692 6.254534 5.989465 2.762269 2.118830 5.545565 3.331795 2.173551 2.774701 1.107779 4.090865 3.135072 4.441354 4.931373 6.366183 7.511996 6.142140 6.450586 8.576201 7.664036 8.649465 4.033190 4.137066 2.462035 3.092130 3.782681 2.610135 0.000000 6.852318 6.969522 2.314421 7.076338 5.869708 3.447480 2.098566 4.882392 3.878921 2.196294 3.402567 1.101689 4.661783 2.512268 4.059296 5.881674 5.357017 6.462686 5.670755 5.257828 7.342861 6.308407 7.279592 4.111281 4.921389 2.559618 2.481785 4.220335 3.763351 1.799098 0.000000 8.150121 10.449537 6.487170 2.727286 9.117461 2.167650 4.635590 7.799979 2.670541 2.961053 4.162591 4.353576 1.122260 5.776086 6.497148 2.190070 8.176052 9.587091 8.941264 7.504917 10.332320 8.447822 9.817199 2.562974 2.854683 3.303359 2.884052 4.797713 4.652627 4.840503 5.099608 0.000000 9.065587 10.924599 6.559876 2.692336 9.466082 2.111696 4.797868 8.366331 3.395582 2.550699 4.591920 3.992897 1.105046 6.041828 7.077445 2.151836 8.828709 10.192260 9.389564 8.279831 10.987850 9.253678 10.561306 3.699724 3.734831 2.272184 2.902658 5.501720 4.801587 4.208483 4.667234 1.787263 0.000000 5.232895 4.711162 3.183769 8.264313 3.753138 4.965852 2.808260 2.104474 3.825148 4.867586 2.932557 4.223858 6.133946 2.207667 1.106312 7.009070 2.766441 4.094784 3.275338 2.885718 5.160819 4.249140 5.226662 3.501995 4.412787 5.936237 4.670099 2.242885 3.793665 4.908655 4.519234 6.031603 6.872381 0.000000 6.737968 4.322474 3.174803 8.730549 2.387381 5.288974 2.791059 2.070945 4.282667 5.235110 2.886076 4.192585 6.649878 2.193600 1.104741 7.337709 3.385551 4.415485 2.494399 4.098952 5.735928 5.478438 6.187913 4.421582 4.773932 6.209200 5.393337 2.276460 3.255346 4.505137 4.535622 6.832580 7.358292 1.791510 0.000000 10.734405 11.575726 7.594769 2.053033 9.617505 2.782251 5.428960 9.020238 3.656182 3.968831 4.669176 4.916213 2.178502 6.810812 7.594169 1.100628 9.788921 11.152297 9.833943 9.498817 12.149831 10.661746 11.927969 4.432762 3.358141 3.907566 4.708343 5.487551 4.394996 4.679113 5.875546 3.100861 2.466081 7.432955 7.517281 0.000000 10.004547 11.073864 7.501393 2.133978 9.188829 2.788435 5.232132 8.444941 2.926538 4.242157 4.159335 5.179849 2.206149 6.529662 6.995792 1.110654 9.173586 10.569719 9.339332 8.821899 11.542884 9.975600 11.274315 3.514916 2.220087 4.597843 4.721417 4.688542 4.113375 5.199923 6.207475 2.590211 3.092270 6.610379 6.919531 1.793363 0.000000 2.903714 4.877259 3.203105 9.043397 5.170376 5.809474 3.892880 2.828882 5.021370 5.232771 4.586618 4.825631 6.764110 3.046544 2.820042 7.980965 2.193528 3.460811 4.207187 1.092154 3.953184 2.176964 3.459174 4.317131 5.843916 6.166330 4.576394 4.286630 5.598102 5.802655 4.666788 6.431808 7.269249 2.411141 3.895151 8.525614 7.819312 0.000000 4.968949 3.109497 6.045866 13.974017 5.753480 10.463520 7.884674 4.542669 9.699715 9.696979 8.773012 8.776439 11.615440 6.532315 5.920885 12.800918 3.455112 2.179139 4.599588 3.955463 1.093825 3.426728 2.177930 9.206917 10.480358 10.488437 9.204856 8.312330 9.494469 9.491136 8.262420 11.417372 12.041073 6.162899 6.588819 13.186744 12.600273 5.046892 0.000000 10.480558 12.726622 8.869420 0.990854 11.149645 4.075241 6.826905 10.055217 4.567064 5.163354 6.046664 6.510607 2.698493 8.070693 8.677361 2.025104 10.534449 11.955067 11.119890 9.902406 12.740964 10.851784 12.231809 4.706269 4.171002 5.225025 5.318054 6.610439 6.229966 6.712764 7.353757 2.514437 3.025596 8.175001 8.827168 2.885957 2.409689 8.825086 13.828624 0.000000 2.916626 5.070813 6.280222 13.261327 7.229028 10.058484 7.925963 5.318825 9.366560 9.247227 8.809198 8.685910 10.972284 6.746060 6.348314 12.273271 3.918331 3.428103 5.981902 3.457987 2.184916 2.178153 1.092795 8.640324 10.184825 10.006720 8.506008 8.428258 9.725484 9.602848 8.156912 10.571617 11.335506 6.255501 7.274938 12.814654 12.153291 4.349395 2.517678 12.978521 0.000000 0.3380685 0.0954683 0.0791925 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= 266 266 266 266 266 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 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= 16653 NPrTT= 83156 LenC2= 13325 LenP2D= 40854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.87D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1828.53218964925 -1828.19581207666 0.336377572584 -1828.82995063194 -0.634138555276 -1828.92668685806 -0.096736226123 -1829.00812263441 -0.081435776350 -1829.01264599605 -0.004523361642 -1829.01339573144 -0.000749735387 -1829.01364804788 -0.000252316443 -1829.01366887599 -0.000020828105 -1829.01367116949 -0.000002293505 -1829.01369293225 -0.000021762755 -1829.01369316902 -0.000000236773 -1829.01369317788 -0.000000008857 -1829.01369366484 -0.000000486959 -1829.01369370906 -0.000000044220 -1829.01369371074 -0.000000001684 -1829.01369371103 -0.000000000289 -1829.01369371101 0.000000000019 -1829.01369371102 -0.000000000004 -1829.01369371 19 1.823706172492e+03 -8.688077275933e+03 2.843471928986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.89957974e-01 1.49709027e+00 7.72961246e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 16 8 8 8 7 7 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 0.015637760 0.041439080 0.000977622 -0.036807645 -0.007815405 -0.009656592 -0.012361814 -0.005646595 -0.043543578 0.036345082 0.005419857 -0.003922761 0.022359556 -0.038278121 0.010293060 0.003071180 -0.003951918 -0.000171971 -0.018958659 0.007684629 -0.002512610 -0.042481411 0.021007604 0.011580079 -0.006983165 -0.013135154 0.003659714 -0.003063472 -0.010486625 0.000769974 -0.002056718 -0.005613625 -0.005037447 0.003378723 -0.002036293 -0.004656431 0.003261869 -0.014597415 0.004140224 0.042862056 0.007008612 0.015265176 0.001562500 -0.010601727 0.004820032 -0.003668468 -0.002967118 0.002737545 0.022268810 -0.013595889 0.004894483 -0.007551015 -0.004997451 -0.001141087 0.014222986 0.019672082 0.000186604 0.010669553 0.007671224 0.002560310 -0.006230727 -0.000367846 -0.001838267 -0.014133629 -0.031772933 -0.000940097 -0.007283020 0.012448600 -0.002788037 -0.006578145 0.013332146 -0.000489440 0.007147649 0.000756110 0.002629727 0.005277113 -0.001317700 -0.002707218 -0.006804246 0.011733839 -0.003480721 -0.005118324 0.002720007 0.003581231 0.008121877 -0.005217107 0.004625916 0.007204591 -0.006155045 -0.001840210 -0.007152407 0.001009729 -0.000528388 -0.005684692 0.015969045 -0.000126338 0.002796969 -0.003607006 -0.003207482 -0.000468248 0.004936196 0.006008633 0.000096908 -0.004128517 0.006566519 0.002219464 -0.003300552 -0.001460945 -0.012582747 -0.004450730 0.008297382 0.005781810 0.001211180 0.000554866 -0.005369290 -0.001139393 -0.001409402 -0.001688986 0.016327092 -0.001884741 -0.001259630 0.004833132 -0.000805335 0.043543578 0.012660302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1829.04481358122 -1829.04484959190 -0.000036010676 -1829.04484860810 0.000000983798 -1829.04484996342 -0.000001355321 -1829.04484999245 -0.000000029028 -1829.04485001616 -0.000000023708 -1829.04485001728 -0.000000001125 -1829.04485001743 -0.000000000147 -1829.04485001743 0.000000000000 -1829.04485002 9 1.822139515091e+03 -8.605666666316e+03 2.803271883338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 -100.710028 -88.123246 -18.771453 -18.769726 -18.746352 -14.080038 -14.050963 -14.014810 -10.039640 -10.016879 -9.980387 -9.978953 -9.974503 -9.961729 -9.958898 -9.953210 -9.949322 -9.942942 -9.941335 -9.938273 -9.936558 -9.935762 -9.929689 -9.189051 -7.724597 -7.014864 -7.001009 -7.000755 -5.746750 -5.742850 -5.734770 -0.989250 -0.963589 -0.935828 -0.915147 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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 Cl S O O O N N 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 -0.007308 0.295819 -0.236404 -0.420988 -0.160046 -0.053901 -0.128663 -0.193693 -0.344753 -0.378330 -0.423692 -0.399246 -0.381755 0.274109 -0.605204 -0.358829 0.748771 -0.471251 -0.143644 -0.281336 -0.239917 -0.179187 -0.236680 0.187594 0.221443 0.230126 0.200335 0.229088 0.241980 0.232800 0.262284 0.170053 0.253054 0.251943 0.297144 0.244464 0.196920 0.258676 0.255934 0.333911 0.258377 0.00000 -14.08004 -14.05096 -14.01481 -10.03964 -10.01688 -9.98039 -9.97895 -9.97450 -9.96173 -9.95890 -9.95321 -9.94932 -9.94294 -9.94134 -9.93827 -9.93656 -9.93576 -9.92969 -9.18905 -7.72460 -7.01486 -7.00101 -7.00076 -5.74675 -5.74285 -5.73477 -0.98925 -0.96359 -0.93583 -0.91515 -0.88886 -0.85095 -0.82130 -0.78639 -0.74738 -0.72528 -0.71757 -0.70589 -0.68268 -0.66250 -0.64639 -0.61352 -0.59528 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0.14892 0.36617 0.56269 -0.23669 0.61240 -0.79403 0.65664 -0.85323 -0.50861 -0.07284 0.58489 0.35218 -0.44066 -0.41088 0.08028 -0.72272 -0.85024 -1.04246 1.57183 0.68339 2.74598 -0.14160 -0.22600 0.21021 1.77616 -0.29125 -0.00886 -2.63447 -0.56232 0.10397 -0.07433 -0.33845 -0.00116 -0.04086 -0.10261 0.00349 0.09725 0.11502 0.00110 -0.07787 0.08028 -0.18463 -0.26025 -0.05837 -0.00629 -0.01465 0.00947 -0.12463 0.00436 0.00880 -0.09183 -0.08884 0.02648 0.00063 0.04065 0.00541 0.05937 0.06343 -0.01047 -0.03173 0.00425 0.00053 -0.00746 -0.00270 -0.03913 -0.05376 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74383 1.22402 0.97463 1.01025 1.08798 0.93007 1.80086 1.78482 1.80186 0.22745 0.22874 0.22790 0.89933 0.69468 0.90646 0.92570 0.62656 0.96700 0.74110 1.22725 0.97922 1.00571 1.09340 0.87823 1.79473 1.79258 1.80707 0.21091 0.21138 0.20938 0.65693 0.62953 0.81083 0.50177 0.37725 0.83759 1.13253 0.85917 0.97252 0.86851 1.24212 1.03698 1.09645 0.39992 0.38503 0.26688 1.13238 0.85948 0.94865 0.90833 1.10839 1.00667 1.31514 0.41456 0.23147 0.50946 1.13254 0.85914 0.97888 0.84995 1.21925 1.08974 1.06494 0.36924 0.25254 0.36787 1.15939 0.83092 0.82859 0.75107 0.93804 1.17982 0.89574 0.09980 0.37250 0.03017 1.15920 0.83109 0.82045 0.68851 0.95444 1.17391 0.95029 0.05144 0.43224 0.06570 1.15915 0.83103 0.81964 0.71221 0.96417 0.97701 1.15554 0.14154 0.06063 0.38816 1.17433 0.81418 0.73191 0.62458 0.87536 0.90237 0.85636 0.09287 0.15375 0.11650 1.17433 0.81419 0.73275 0.62677 0.88300 0.91003 0.83908 0.12506 0.15650 0.10507 1.17429 0.81419 0.73140 0.65857 0.88944 0.93193 0.82501 0.08475 0.18246 0.10374 1.17428 0.81418 0.73158 0.64587 0.88836 0.92225 0.83706 0.09639 0.15481 0.11804 1.17436 0.81419 0.73662 0.61247 0.82781 0.86316 0.93911 0.05132 0.16172 0.16566 1.17453 0.81421 0.78970 0.22646 0.85181 0.74795 0.88519 0.03359 0.16869 0.04732 1.17424 0.81417 0.72750 0.71099 0.76031 0.98427 0.92305 0.09657 0.21130 0.15129 1.17443 0.81421 0.74627 0.59881 0.77749 0.86153 0.93700 0.08276 0.14549 0.18400 1.17433 0.81402 0.76786 0.23481 0.88913 0.87334 0.83177 -0.27508 -0.18996 0.15213 1.17432 0.81395 0.73304 0.72719 0.91293 0.84961 0.84889 0.09801 0.03286 0.26515 1.17453 0.81416 0.78257 0.40493 0.85311 0.84981 0.78606 0.15146 0.08927 0.18623 1.17428 0.81407 0.74760 0.51029 0.94262 0.88405 0.81977 0.17210 -0.00202 0.21868 1.17436 0.81412 0.75307 0.52819 0.94212 0.89219 0.78386 0.15567 -0.01298 0.20301 1.17449 0.81396 0.74810 0.66020 0.92756 0.77050 0.83588 -0.02574 -0.04103 0.23022 1.17436 0.81413 0.75179 0.52813 0.90136 0.91845 0.80151 0.02268 0.11283 0.23028 0.50885 0.30524 0.51577 0.27112 0.51439 0.26033 0.50984 0.29321 0.51862 0.25168 0.51023 0.25031 0.51111 0.25855 0.50515 0.23211 0.51108 0.31540 0.51336 0.25647 0.50966 0.23893 0.50300 0.20870 0.51535 0.24716 0.51732 0.29763 0.51107 0.22092 0.51248 0.23647 0.49058 0.17607 0.51054 0.22894 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 Cl S O O O N N 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 -0.062143 0.235156 -0.260112 -0.434513 -0.184088 -0.086033 -0.127279 -0.209079 -0.342189 -0.366787 -0.395775 -0.382817 -0.346407 0.260554 -0.553681 -0.321999 0.727645 -0.455961 -0.092132 -0.281442 -0.233616 -0.094131 -0.255535 0.185915 0.213105 0.225284 0.196952 0.229699 0.239460 0.230343 0.262745 0.173522 0.230171 0.251409 0.288305 0.237489 0.185045 0.268006 0.251054 0.333349 0.260511 0.00000 9.08143999e-01 1.25393767e+00 9.29255038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3083 3.1872 2.3619 4.5897 -159.2563 -163.7350 -150.1436 -4.0350 4.8468 3.9071 -1.5446 -6.0234 7.5681 -4.0350 4.8468 3.9071 -261.0083 -26.1000 3.0913 109.4102 37.7594 -13.3762 76.7488 -13.4804 -9.2731 8.5834 -15224.4720 -3294.1073 -811.1655 -105.4692 190.0311 85.2196 351.4778 -22.4824 279.3449 -2539.1970 -2265.8475 -678.6372 171.6781 87.4188 14.8492 0 -1829.04485 6.041E-9 1.697E-5 -1.1484038,-4.478262,5.6266659,-2.9999327,3.6034631,2.9048456 C01 [X(C15H18Cl1N3O3S1)] 0.908144 1.2539377 0.929255 @ 0.000001609 0.000008889 -0.000009736 -0.000044520 0.000024410 -0.000006281 -0.000006586 -0.000012514 0.000010053 0.000007864 0.000009459 0.000001462 -0.000027639 0.000032129 -0.000004322 0.000007191 0.000013175 -0.000009904 0.000020663 -0.000006923 -0.000009238 -0.000009429 -0.000072986 0.000007362 -0.000002105 -0.000002165 -0.000012485 0.000001192 -0.000019327 0.000014650 0.000019135 -0.000008486 0.000003826 -0.000003054 0.000011391 0.000012009 -0.000018707 0.000002890 0.000006611 -0.000031217 0.000019252 0.000006040 0.000015324 0.000006593 -0.000016036 0.000001171 -0.000000606 0.000004070 -0.000042623 0.000042899 -0.000013875 0.000029231 -0.000043321 0.000019913 0.000096694 -0.000003398 0.000028587 0.000013671 -0.000007114 0.000001296 -0.000010488 0.000016226 -0.000002368 -0.000004467 -0.000020286 0.000003842 -0.000002930 -0.000003653 -0.000001413 -0.000001236 0.000005548 -0.000005473 0.000003090 0.000004964 0.000000769 -0.000008362 -0.000006647 -0.000003709 -0.000001893 -0.000000237 -0.000006528 -0.000006481 0.000017616 0.000005913 -0.000008262 -0.000001303 0.000007630 0.000000097 -0.000004536 0.000001388 -0.000000005 -0.000006626 0.000000428 -0.000000043 -0.000004920 -0.000009258 0.000006318 0.000003250 -0.000004475 0.000001776 -0.000000659 0.000001887 0.000012342 0.000005291 0.000011469 -0.000005525 0.000006221 -0.000007908 0.000004810 0.000005890 -0.000004502 -0.000003006 0.000002980 -0.000004699 0.000000559 -0.000006814 0.000001716 -0.000001659 -0.000000915 -0.000014817 -0.000002498 -0.000005641 -0.000003893 337.69679999999977 AuxInfo=1/0/N:23,21,9,10,11,12,13,16,20,15,22,17,18,14,19,1,6,7,8,4,3,5,2/E:(3,4)(5,6)/CRV:1.3,2.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:41ClSO1OO1NNNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s7;s8s14;s4s13;s8;s2s17;s2s5s8;s17;s18;s1s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s4;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000005469 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H18ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.69679999999977 0 1 AuxInfo=1/0/N:23,21,9,10,11,12,13,16,20,15,22,17,18,14,19,1,6,7,8,4,3,5,2/E:(3,4)(5,6)/CRV:1.3,2.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:41ClSO1OO1NNNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s7;s8s14;s4s13;s8;s2s17;s2s5s8;s17;s18;s1s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s4;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3306.inp" -scrdir="/scratch/" chk=000005469-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 000005469 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 35 32 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000065 0.083897 0.026111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.637128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.2104335382 282 648 282 93 93 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 0 337.69679999999977 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4.987045 7.328961 6.350942 7.406885 2.475985 2.508984 4.925339 4.128720 0.000000 8.396178 7.423730 4.277874 5.901782 5.251941 2.755550 2.118119 5.022414 2.170929 3.327480 1.108499 2.772831 4.084527 3.205742 3.622431 4.437294 6.100025 7.338291 5.594880 6.294398 8.545449 7.664978 8.694181 3.093273 2.458887 4.126921 4.032251 1.790048 0.000000 8.290732 7.722446 3.476692 6.254535 5.989465 2.762268 2.118830 5.545565 3.331795 2.173551 2.774700 1.107778 4.090864 3.135072 4.441353 4.931372 6.366182 7.511996 6.142139 6.450585 8.576201 7.664036 8.649465 4.033190 4.137065 2.462035 3.092130 3.782681 2.610135 0.000000 6.852318 6.969522 2.314422 7.076338 5.869708 3.447479 2.098566 4.882393 3.878920 2.196294 3.402566 1.101689 4.661782 2.512268 4.059296 5.881673 5.357016 6.462686 5.670755 5.257828 7.342862 6.308408 7.279592 4.111281 4.921389 2.559617 2.481785 4.220336 3.763351 1.799098 0.000000 8.150121 10.449537 6.487170 2.727286 9.117461 2.167650 4.635590 7.799979 2.670541 2.961052 4.162590 4.353576 1.122261 5.776086 6.497147 2.190070 8.176051 9.587091 8.941264 7.504916 10.332320 8.447822 9.817199 2.562974 2.854683 3.303359 2.884052 4.797714 4.652626 4.840503 5.099607 0.000000 9.065586 10.924599 6.559876 2.692337 9.466083 2.111696 4.797868 8.366332 3.395583 2.550698 4.591920 3.992897 1.105046 6.041828 7.077445 2.151836 8.828708 10.192260 9.389564 8.279830 10.987851 9.253678 10.561306 3.699724 3.734831 2.272184 2.902658 5.501720 4.801587 4.208483 4.667234 1.787263 0.000000 5.232894 4.711162 3.183769 8.264313 3.753139 4.965852 2.808260 2.104474 3.825148 4.867586 2.932557 4.223858 6.133946 2.207667 1.106312 7.009070 2.766441 4.094784 3.275338 2.885718 5.160819 4.249140 5.226661 3.501995 4.412787 5.936237 4.670099 2.242885 3.793665 4.908655 4.519234 6.031603 6.872381 0.000000 6.737967 4.322473 3.174803 8.730549 2.387381 5.288975 2.791059 2.070944 4.282667 5.235110 2.886076 4.192585 6.649879 2.193600 1.104741 7.337709 3.385550 4.415484 2.494398 4.098952 5.735928 5.478438 6.187912 4.421582 4.773932 6.209199 5.393337 2.276461 3.255347 4.505137 4.535622 6.832580 7.358293 1.791510 0.000000 10.734405 11.575726 7.594770 2.053032 9.617506 2.782252 5.428960 9.020238 3.656182 3.968831 4.669176 4.916214 2.178502 6.810812 7.594169 1.100627 9.788920 11.152297 9.833943 9.498817 12.149831 10.661746 11.927969 4.432762 3.358142 3.907566 4.708343 5.487551 4.394996 4.679113 5.875546 3.100861 2.466081 7.432955 7.517282 0.000000 10.004547 11.073864 7.501393 2.133978 9.188830 2.788435 5.232132 8.444941 2.926539 4.242157 4.159335 5.179849 2.206150 6.529662 6.995792 1.110654 9.173586 10.569718 9.339332 8.821899 11.542885 9.975600 11.274315 3.514916 2.220087 4.597843 4.721416 4.688543 4.113374 5.199922 6.207475 2.590211 3.092271 6.610379 6.919532 1.793363 0.000000 2.903714 4.877259 3.203105 9.043397 5.170376 5.809474 3.892881 2.828882 5.021370 5.232771 4.586618 4.825631 6.764110 3.046545 2.820042 7.980965 2.193527 3.460810 4.207187 1.092154 3.953185 2.176964 3.459174 4.317131 5.843916 6.166330 4.576394 4.286631 5.598102 5.802655 4.666788 6.431809 7.269249 2.411141 3.895151 8.525615 7.819312 0.000000 4.968948 3.109497 6.045866 13.974017 5.753480 10.463520 7.884674 4.542669 9.699715 9.696979 8.773011 8.776438 11.615440 6.532315 5.920885 12.800918 3.455112 2.179139 4.599588 3.955463 1.093825 3.426727 2.177930 9.206917 10.480358 10.488436 9.204856 8.312331 9.494470 9.491136 8.262420 11.417371 12.041072 6.162898 6.588819 13.186744 12.600273 5.046891 0.000000 10.480558 12.726622 8.869420 0.990854 11.149646 4.075242 6.826906 10.055217 4.567064 5.163354 6.046664 6.510608 2.698494 8.070693 8.677361 2.025105 10.534449 11.955067 11.119890 9.902406 12.740965 10.851785 12.231809 4.706270 4.171003 5.225025 5.318054 6.610440 6.229966 6.712764 7.353757 2.514437 3.025597 8.175002 8.827168 2.885958 2.409690 8.825087 13.828624 0.000000 2.916627 5.070813 6.280222 13.261328 7.229027 10.058484 7.925963 5.318825 9.366560 9.247227 8.809197 8.685910 10.972284 6.746060 6.348315 12.273271 3.918331 3.428102 5.981902 3.457987 2.184917 2.178153 1.092795 8.640324 10.184825 10.006720 8.506008 8.428258 9.725484 9.602848 8.156912 10.571617 11.335507 6.255502 7.274938 12.814654 12.153292 4.349395 2.517678 12.978521 0.000000 C15H18ClN3O3S 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 0 337.69679999999977 AuxInfo=1/0/N:23,21,9,10,11,12,13,16,20,15,22,17,18,14,19,1,6,7,8,4,3,5,2/E:(3,4)(5,6)/CRV:1.3,2.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:41ClSO1OO1NNNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s7;s8s14;s4s13;s8;s2s17;s2s5s8;s17;s18;s1s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s4;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3380685 0.0954683 0.0791925 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= 16653 NPrTT= 83156 LenC2= 13325 LenP2D= 40854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.87D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1828.58267425483 -1827.83642737475 0.746246880076 -1828.59180829320 -0.755380918447 -1829.00102533607 -0.409217042866 -1828.98410028082 0.016925055252 -1829.01786233124 -0.033762050426 -1829.04416693808 -0.026304606837 -1829.04490659946 -0.000739661384 -1829.04495196947 -0.000045370006 -1829.04496236383 -0.000010394360 -1829.04476880496 0.000193558868 -1829.04476840932 0.000000395638 -1829.04476932232 -0.000000912996 -1829.04476976485 -0.000000442535 -1829.04476984346 -0.000000078609 -1829.04476984714 -0.000000003678 -1829.04476984765 -0.000000000506 -1829.04476984760 0.000000000047 -1829.04476984759 0.000000000005 -1829.04476985 19 1.822139819697e+03 -8.605666478550e+03 2.803271455468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489430. 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= 39903 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= 1.76D-14 1.00D-09 XBig12= 5.09D+02 1.28D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.23D+02 3.46D+00. 123 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.11D+00 1.64D-01. 123 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.32D-03 4.44D-03. 91 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.83D-07 4.51D-05. 13 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 5.15D-11 7.98D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 7.96D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 598 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.126 -1.492 249.822 15.458 5.908 135.027 456.909 17.298 500.809 50.943 18.845 234.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4246.200S 2017-04-14T04:17:45.000+02:00 -100.71003 -88.12326 -18.77146 -18.76973 -18.74635 -14.08005 -14.05097 -14.01481 -10.03965 -10.01688 -9.98040 -9.97895 -9.97450 -9.96172 -9.95891 -9.95321 -9.94931 -9.94293 -9.94133 -9.93826 -9.93656 -9.93576 -9.92969 -9.18905 -7.72461 -7.01486 -7.00101 -7.00075 -5.74676 -5.74286 -5.73479 -0.98925 -0.96359 -0.93583 -0.91515 -0.88885 -0.85096 -0.82130 -0.78639 -0.74738 -0.72528 -0.71757 -0.70589 -0.68268 -0.66251 -0.64639 -0.61352 -0.59528 -0.58368 -0.56710 -0.55531 -0.52688 -0.50776 -0.49139 -0.48235 -0.47073 -0.46750 -0.44738 -0.44390 -0.43910 -0.43602 -0.43272 -0.42651 -0.42133 -0.41654 -0.40684 -0.40304 -0.38637 -0.37957 -0.37633 -0.36698 -0.36481 -0.36228 -0.35887 -0.35345 -0.34139 -0.33957 -0.33269 -0.32867 -0.32341 -0.31937 -0.31514 -0.28821 -0.28467 -0.27675 -0.26059 -0.24531 -0.23304 -0.23066 -0.22177 -0.21742 -0.20444 -0.18936 -0.06493 -0.05331 -0.03942 -0.03360 -0.02803 -0.02158 0.01984 0.02239 0.04929 0.05310 0.06344 0.07330 0.07878 0.08183 0.08368 0.09174 0.09733 0.10617 0.11275 0.11966 0.12225 0.12416 0.13184 0.13816 0.14156 0.14392 0.15101 0.15148 0.15901 0.16339 0.17197 0.17320 0.18197 0.18473 0.18618 0.19370 0.20030 0.20289 0.20536 0.21431 0.22410 0.22637 0.22870 0.24471 0.25678 0.25991 0.26935 0.27050 0.27460 0.28656 0.29864 0.30276 0.31302 0.31589 0.32007 0.32360 0.32923 0.33097 0.33608 0.34346 0.34545 0.34664 0.35472 0.36105 0.36604 0.37255 0.38508 0.39031 0.39125 0.39765 0.40179 0.40579 0.41537 0.41677 0.42310 0.43882 0.44265 0.45551 0.46449 0.47160 0.47542 0.48639 0.49592 0.50643 0.50977 0.52553 0.53185 0.53633 0.54922 0.57313 0.58453 0.59243 0.60427 0.60834 0.61613 0.62313 0.65746 0.66684 0.66991 0.67245 0.67558 0.69608 0.70391 0.71302 0.73321 0.76506 0.76881 0.78712 0.79403 0.80876 0.81967 0.82730 0.82947 0.83896 0.85180 0.85553 0.87037 0.87962 0.89749 0.92042 0.92729 0.93021 0.93517 0.94542 0.94959 0.95739 0.97134 0.98840 1.00283 1.01326 1.02239 1.02951 1.04591 1.06363 1.07494 1.07984 1.09573 1.10947 1.11453 1.13203 1.13859 1.15009 1.17421 1.18387 1.20488 1.22647 1.25009 1.28929 1.31384 1.31945 1.41215 1.44763 1.48602 1.50279 1.54230 1.62993 1.63890 1.73084 5.08743 5.10918 5.20798 5.86840 5.90197 5.90470 7.49391 8.81446 22.25282 22.39571 22.40572 22.46015 22.50319 22.51197 22.54704 22.55891 22.57435 22.58738 22.61495 22.64303 22.64793 22.67120 22.76130 31.48311 31.50782 31.51390 41.46711 41.51605 41.56343 191.76571 217.71752 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 Cl S O O O N N 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 -0.062163 0.235345 -0.260087 -0.434533 -0.184077 -0.085794 -0.127105 -0.208996 -0.342391 -0.366798 -0.395868 -0.382864 -0.346399 0.260555 -0.553566 -0.321979 0.727546 -0.456118 -0.092230 -0.281463 -0.233588 -0.094056 -0.255609 0.185872 0.213145 0.225253 0.196898 0.229728 0.239448 0.230326 0.262744 0.173521 0.230150 0.251422 0.288266 0.237480 0.185051 0.268026 0.251037 0.333357 0.260513 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 Cl S O O O N N N C C C C C C C C C C C C C C C -0.062163 0.235345 -0.260087 -0.101176 -0.184077 -0.085794 -0.127105 -0.208996 0.056626 0.055353 0.073309 0.110206 0.057272 0.260555 -0.013877 0.100551 0.727546 -0.456118 -0.092230 -0.013436 0.017449 -0.094056 0.004904 0.00000 -9.07884730e-01 1.02335672e+00 -1.17863083e+00 2.75125582e+02 -1.49245653e+00 2.49822147e+02 1.54576920e+01 5.90807443e+00 1.35026542e+02 -12.5291 -4.0448 0.0004 0.0008 0.0016 5.3797 10.6705 20.7687 33.7943 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 10.3378 19.6441 33.7273 47.0395 61.0689 66.1910 81.2783 88.2743 91.8088 125.1653 149.9273 164.6294 190.7307 215.1112 235.3990 277.6154 291.4077 302.5076 306.2401 314.5826 325.3280 336.3164 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