Gaussian 09 GINC-KIMIK2025 CBGUSER 000243196 EM64L-G09RevD.01 21-Jan-2018 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 358.3052999999997 0 1 AuxInfo=1/0/N:25,27,26,24,23,22,21,20,19,17,16,15,12,18,14,13,11,10,9,8,7,6,5,4,2,3,1/E:(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1s7;s5s6;s6;s7;s8;s10;s11;s9;s12s14;s13s15;s4s5;s10;s11;s13;s14;s19;s20;s18;s21s23;s22s24;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12490.inp" -scrdir="/scratch/" chk=000243196.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 000243196 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 32 16 16 16 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 27 2 3 6 8 18 7 9 18 9 10 8 11 12 15 13 19 14 20 16 28 17 21 16 22 17 29 30 31 25 23 32 24 33 26 34 27 35 26 36 27 37 38 39 40 41 42 1.4522 1.4568 1.7354 1.7379 1.2065 1.4441 1.4497 1.4574 1.3865 1.4283 1.3785 1.4398 1.4174 1.4248 1.4254 1.4326 1.4229 1.4311 1.3722 1.0967 1.4287 1.4314 1.4309 1.4327 1.3717 1.0941 1.0894 1.0928 1.4902 1.3717 1.1015 1.3718 1.0914 1.3709 1.0897 1.3714 1.0899 1.4253 1.091 1.4257 1.0895 1.1032 1.1077 1.1001 1.0884 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 6 7 7 9 1 1 9 5 5 8 1 1 7 5 5 6 6 6 13 7 7 14 8 8 16 10 10 17 11 11 16 9 9 17 12 12 14 13 13 15 4 4 5 10 10 23 11 11 24 13 13 26 14 14 27 19 19 26 20 20 27 18 18 18 38 38 39 21 21 23 22 22 24 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 3 6 8 6 8 8 9 18 18 9 10 10 8 11 11 7 12 12 6 15 15 13 19 19 14 20 20 16 28 28 17 21 21 16 22 22 17 29 29 14 30 30 15 31 31 5 25 25 23 32 32 24 33 33 26 34 34 27 35 35 26 36 36 27 37 37 38 39 40 39 40 40 23 41 41 24 42 42 117.4903 108.6443 108.1949 112.1026 108.362 100.6511 117.317 121.6843 120.1067 117.5535 122.7705 119.5569 118.4469 120.4385 121.0748 119.0212 120.3838 120.5911 119.4919 118.5431 121.9649 118.6745 123.2692 118.0563 117.445 123.6187 118.8994 120.0539 118.7669 121.1792 119.8067 119.8105 120.3825 120.1507 119.054 120.785 118.8581 119.53 121.5981 120.549 120.7412 118.7029 121.081 118.736 120.1824 118.7968 125.743 115.4258 120.8494 119.7313 119.4093 120.6985 119.2098 120.0743 120.5808 118.5613 120.858 120.5765 118.4955 120.927 120.8913 120.4037 118.7048 120.3249 120.8667 118.806 110.4601 111.2857 114.024 106.8645 107.2002 106.6455 119.8046 121.2046 118.9906 120.3468 120.9179 118.7323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2 2 3 3 8 8 2 2 3 3 6 6 9 9 18 18 7 7 18 18 7 7 9 9 1 1 10 10 1 1 9 9 5 5 11 11 5 5 8 8 1 1 7 7 5 5 6 6 6 6 19 19 6 6 13 13 7 7 20 20 7 7 14 14 8 8 28 28 10 10 21 21 10 10 17 17 11 11 22 22 11 11 16 16 9 9 29 29 4 4 4 5 5 5 10 10 32 32 11 11 33 33 13 13 34 34 14 14 35 35 19 19 36 36 20 20 37 37 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 18 18 18 18 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 25 25 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 9 10 9 10 9 10 7 12 7 12 7 12 8 11 8 11 6 15 6 15 4 25 4 25 5 15 5 15 13 19 13 19 1 12 1 12 14 20 14 20 16 28 16 28 17 29 17 29 17 21 17 21 23 32 23 32 16 22 16 22 24 33 24 33 14 30 14 30 15 31 15 31 26 34 26 34 12 30 12 30 27 35 27 35 13 31 13 31 38 39 40 38 39 40 26 36 26 36 27 37 27 37 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 42 73.3836 -102.6261 -155.1007 28.8896 -40.118 143.8722 -76.3907 102.9012 155.216 -25.4921 37.4524 -143.2557 -43.0098 134.7211 126.1843 -56.0848 39.8307 -140.3027 -129.5421 50.3245 157.0978 -24.9131 -34.0039 143.9852 6.4441 -173.4178 -177.4128 2.7253 173.4595 -6.5667 -2.4735 177.5004 -0.4652 -179.7556 -178.1811 2.5285 178.1194 -4.1198 -4.21 173.5508 -178.4923 1.5217 0.7884 -179.1977 179.0796 -2.2534 -1.0572 177.6097 0.6597 -179.1282 -179.3155 0.8966 179.1572 -2.0012 -0.8688 177.9728 2.714 -178.4423 -175.1562 3.6875 179.2976 -2.2163 -2.9723 175.5139 -2.267 178.7032 177.7188 -1.3111 1.0038 -179.259 -179.2095 0.5277 -0.3026 179.6557 179.9107 -0.131 0.4507 179.5001 -178.3727 0.6767 -1.9361 178.4253 176.9001 -2.7386 -0.8326 179.4339 -179.4708 0.7957 2.2656 120.7988 -118.5219 -175.5631 -57.0299 63.6494 0.2361 -179.9431 -178.6092 1.2116 0.4204 179.8579 -178.0527 1.3849 -0.3489 179.7989 179.6938 -0.1584 -0.6339 179.996 178.9959 -0.3742 0.3879 -179.7566 -179.4358 0.4196 1.4164 -179.1998 -178.0326 1.3511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99401 LenC2= 16643 LenP2D= 52200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00863 0.00925 0.01312 0.01462 0.01604 0.01692 0.01694 0.01705 0.01709 0.01720 0.01726 0.01747 0.01812 0.01840 0.01931 0.01938 0.01944 0.01963 0.02017 0.02031 0.02050 0.02068 0.02071 0.02074 0.02102 0.02106 0.02168 0.02170 0.02198 0.02212 0.02274 0.02282 0.02578 0.03199 0.04534 0.07229 0.07739 0.09530 0.11338 0.12305 0.12624 0.15147 0.15693 0.15975 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16012 0.16048 0.16068 0.16261 0.18544 0.20965 0.21952 0.22001 0.22393 0.22453 0.22634 0.22834 0.23008 0.24178 0.24435 0.24533 0.24697 0.24902 0.24935 0.25142 0.25802 0.28260 0.29555 0.31407 0.32855 0.33326 0.33401 0.33579 0.34052 0.34194 0.34493 0.34559 0.34671 0.34702 0.34757 0.34834 0.34857 0.34876 0.34909 0.35064 0.35568 0.36915 0.37314 0.37643 0.38137 0.38694 0.38908 0.39415 0.39666 0.40188 0.40692 0.41003 0.41314 0.41346 0.41987 0.42488 0.43591 0.44386 0.46822 0.48601 0.48730 0.49301 0.49721 0.50017 0.50183 0.59415 0.93968 1.00449 RFO step: Lambda=-1.46774762D-06. 1 2 3 0.00162385 0.00000188 0.00000000 0.00000186 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.08956 3.09529 3.60651 3.54979 2.37449 2.72249 2.73921 2.72077 2.64974 2.70337 2.63472 2.72737 2.67291 2.69975 2.74913 2.71433 2.74464 2.70881 2.63638 2.06805 2.70697 2.70744 2.71349 2.71057 2.63204 2.06217 2.07022 2.07089 2.87093 2.63901 2.06744 2.63884 2.06877 2.63656 2.07150 2.63748 2.07143 2.70333 2.06961 2.70393 2.06939 2.07810 2.08902 2.08347 2.06961 2.06937 2.08142 1.89709 1.90270 1.97927 1.87194 1.68883 2.05459 2.13929 2.07013 1.97898 2.14458 2.15758 2.08246 2.13277 2.06350 2.01455 2.09122 2.17738 2.10226 2.10493 2.07593 2.03087 2.17328 2.07888 2.06072 2.14397 2.07830 2.05238 2.08544 2.14537 2.08628 2.07742 2.11946 2.09953 2.07246 2.11069 2.08835 2.07343 2.12130 2.11022 2.09912 2.07373 2.12709 2.06919 2.08687 2.10210 2.15066 2.02795 2.09483 2.08428 2.10398 2.10469 2.08239 2.09592 2.10788 2.07095 2.10434 2.11102 2.07133 2.10079 2.11293 2.08520 2.08505 2.10288 2.09277 2.08752 1.88049 1.90985 1.97216 1.90943 1.90361 1.88776 2.09443 2.09945 2.08931 2.09611 2.09866 2.08831 1.20102 -1.87408 -2.72378 0.48430 -0.76665 2.44144 -1.20167 1.93087 2.80532 -0.34532 0.76139 -2.38925 -0.85095 2.18748 2.07837 -1.16638 0.83216 -2.29720 -2.10579 1.04803 2.98529 -0.22952 -0.37038 2.69800 0.09586 -3.05777 -3.11280 0.01676 3.04585 -0.07684 -0.02244 3.13805 -0.06886 3.08229 -3.11139 0.03976 -3.11537 0.00444 -0.07587 3.04394 -3.11249 0.03077 0.01915 -3.12077 3.13322 -0.02365 0.00368 3.13000 0.00845 -3.12487 3.13222 -0.00110 3.11943 -0.03748 -0.00277 3.12351 0.05725 -3.11820 -3.06340 0.04433 3.12905 -0.03283 -0.03454 3.08677 -0.03945 3.11892 3.10041 -0.02441 0.01085 -3.14005 -3.13922 -0.00693 0.00442 3.14158 -3.12874 0.00842 0.00135 3.12641 -3.10563 0.01943 -0.02070 3.13143 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0.00041 0.00032 0.00034 -0.00067 -0.00034 0.00008 0.00024 0.00011 -0.00015 0.00006 0.00004 0.00001 -0.00007 0.00035 -0.00032 -0.00003 0.00017 -0.00003 -0.00014 -0.00018 0.00003 0.00016 -0.00002 0.00004 -0.00002 0.00010 -0.00016 0.00007 -0.00013 -0.00002 0.00015 0.00063 -0.00026 -0.00031 -0.00009 -0.00009 0.00018 -0.00001 -0.00008 0.00009 0.00003 -0.00012 0.00009 0.00000 -0.00007 0.00007 0.00007 -0.00003 -0.00004 -0.00001 0.00017 -0.00017 0.00033 -0.00025 -0.00016 0.00012 0.00006 -0.00009 -0.00004 0.00008 -0.00004 0.00004 0.00012 -0.00016 -0.00096 -0.00120 -0.00086 -0.00110 -0.00088 -0.00112 0.00068 0.00009 0.00045 -0.00014 0.00088 0.00028 -0.00068 0.00075 -0.00042 0.00102 0.00054 0.00226 0.00034 0.00206 0.00133 0.00216 0.00148 0.00230 0.00023 -0.00147 0.00051 -0.00119 0.00109 0.00021 0.00081 -0.00008 0.00001 0.00063 -0.00136 -0.00074 -0.00051 -0.00093 0.00086 0.00043 0.00055 0.00072 -0.00009 0.00007 -0.00094 -0.00087 0.00076 0.00083 -0.00003 -0.00044 0.00080 0.00040 0.00034 0.00043 -0.00057 -0.00048 -0.00022 0.00008 0.00018 0.00049 0.00006 -0.00016 -0.00036 -0.00058 0.00078 -0.00027 0.00062 -0.00043 -0.00034 -0.00036 0.00008 0.00006 -0.00002 0.00008 -0.00043 -0.00034 -0.00064 0.00040 -0.00094 0.00009 -0.00041 -0.00028 -0.00012 0.00001 -0.00003 -0.00001 -0.00010 -0.00008 -0.00137 -0.00117 -0.00157 -0.00227 -0.00207 -0.00246 0.00036 0.00028 0.00027 0.00020 0.00015 0.00005 0.00038 0.00028 -0.00020 0.00015 -0.00029 0.00006 0.00020 0.00018 0.00007 0.00004 0.00003 -0.00032 0.00010 -0.00024 -0.00006 -0.00004 0.00004 0.00006 3.08976 3.09568 3.60560 3.54815 2.37470 2.72252 2.73983 2.72063 2.64991 2.70344 2.63498 2.72714 2.67289 2.69969 2.74899 2.71432 2.74459 2.70901 2.63632 2.06807 2.70686 2.70736 2.71330 2.71045 2.63201 2.06209 2.07021 2.07087 2.87112 2.63903 2.06748 2.63875 2.06868 2.63659 2.07149 2.63744 2.07141 2.70313 2.06963 2.70382 2.06939 2.07807 2.08904 2.08349 2.06956 2.06933 2.08155 1.89735 1.90263 1.97890 1.87210 1.68866 2.05406 2.13932 2.07067 1.97891 2.14503 2.15722 2.08188 2.13305 2.06392 2.01487 2.09156 2.17671 2.10192 2.10502 2.07617 2.03098 2.17313 2.07893 2.06076 2.14398 2.07823 2.05273 2.08511 2.14534 2.08645 2.07739 2.11932 2.09935 2.07249 2.11085 2.08833 2.07347 2.12128 2.11033 2.09896 2.07380 2.12696 2.06916 2.08703 2.10272 2.15040 2.02764 2.09474 2.08419 2.10416 2.10468 2.08230 2.09602 2.10791 2.07084 2.10443 2.11102 2.07126 2.10086 2.11300 2.08517 2.08501 2.10287 2.09294 2.08735 1.88082 1.90960 1.97200 1.90955 1.90367 1.88768 2.09438 2.09953 2.08927 2.09616 2.09878 2.08814 1.20006 -1.87529 -2.72464 0.48320 -0.76752 2.44031 -1.20099 1.93096 2.80577 -0.34547 0.76227 -2.38897 -0.85163 2.18824 2.07795 -1.16536 0.83270 -2.29494 -2.10545 1.05010 2.98662 -0.22736 -0.36890 2.70030 0.09608 -3.05924 -3.11229 0.01558 3.04694 -0.07663 -0.02164 3.13797 -0.06885 3.08292 -3.11275 0.03902 -3.11588 0.00350 -0.07501 3.04437 -3.11193 0.03149 0.01906 -3.12070 3.13228 -0.02452 0.00444 3.13083 0.00842 -3.12531 3.13302 -0.00071 3.11977 -0.03704 -0.00334 3.12303 0.05703 -3.11812 -3.06321 0.04482 3.12911 -0.03299 -0.03490 3.08618 -0.03867 3.11865 3.10103 -0.02484 0.01051 -3.14040 -3.13914 -0.00687 0.00440 -3.14153 -3.12917 0.00808 0.00071 3.12680 -3.10657 0.01952 -0.02111 3.13115 3.08669 -0.04423 -0.01722 3.13378 3.14000 0.00782 0.00937 2.08410 -2.09500 -3.05765 -0.98292 1.12117 0.00382 -3.14145 -3.12237 0.01555 0.00045 3.13479 -3.12047 0.01387 -0.00403 3.13787 -3.14121 0.00070 -0.01335 -3.13929 3.11740 -0.00855 -0.00013 3.14115 -3.13805 0.00324 0.02420 -3.13295 -3.11016 0.01588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000059 0.009735 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.712509e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 27 2 3 6 8 18 7 9 18 9 10 8 11 12 15 13 19 14 20 16 28 17 21 16 22 17 29 30 31 25 23 32 24 33 26 34 27 35 26 36 27 37 38 39 40 41 42 1.6349 1.638 1.9085 1.8785 1.2565 1.4407 1.4495 1.4398 1.4022 1.4306 1.3942 1.4433 1.4144 1.4286 1.4548 1.4364 1.4524 1.4334 1.3951 1.0944 1.4325 1.4327 1.4359 1.4344 1.3928 1.0913 1.0955 1.0959 1.5192 1.3965 1.094 1.3964 1.0947 1.3952 1.0962 1.3957 1.0962 1.4305 1.0952 1.4309 1.0951 1.0997 1.1055 1.1025 1.0952 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 6 7 7 9 1 1 9 5 5 8 1 1 7 5 5 6 6 6 13 7 7 14 8 8 16 10 10 17 11 11 16 9 9 17 12 12 14 13 13 15 4 4 5 10 10 23 11 11 24 13 13 26 14 14 27 19 19 26 20 20 27 18 18 18 38 38 39 21 21 23 22 22 24 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 3 6 8 6 8 8 9 18 18 9 10 10 8 11 11 7 12 12 6 15 15 13 19 19 14 20 20 16 28 28 17 21 21 16 22 22 17 29 29 14 30 30 15 31 31 5 25 25 23 32 32 24 33 33 26 34 34 27 35 35 26 36 36 27 37 37 38 39 40 39 40 40 23 41 41 24 42 42 119.2564 108.695 109.0167 113.404 107.2544 96.7631 117.7193 122.5722 118.61 113.3873 122.8754 123.62 119.3159 122.1987 118.23 115.425 119.8182 124.7545 120.4505 120.6039 118.942 116.3606 124.5199 119.1109 118.0704 122.8402 119.0779 117.5927 119.4866 122.9206 119.535 119.0273 121.436 120.294 118.7432 120.9339 119.6537 118.7989 121.5414 120.9069 120.2705 118.8158 121.8733 118.5556 119.569 120.4412 123.2235 116.1932 120.0246 119.4204 120.5491 120.5901 119.3121 120.0876 120.7727 118.6569 120.5699 120.9524 118.6784 120.3663 121.0619 119.4732 119.4645 120.4859 119.9068 119.6061 107.7442 109.4265 112.9966 109.4021 109.0688 108.1609 120.0019 120.2895 119.7085 120.0984 120.2444 119.6511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2 2 3 3 8 8 2 2 3 3 6 6 9 9 18 18 7 7 18 18 7 7 9 9 1 1 10 10 1 1 9 9 5 5 11 11 5 5 8 8 1 1 7 7 5 5 6 6 6 6 19 19 6 6 13 13 7 7 20 20 7 7 14 14 8 8 28 28 10 10 21 21 10 10 17 17 11 11 22 22 11 11 16 16 9 9 29 29 4 4 4 5 5 5 10 10 32 32 11 11 33 33 13 13 34 34 14 14 35 35 19 19 36 36 20 20 37 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 18 18 18 18 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 25 25 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 9 10 9 10 9 10 7 12 7 12 7 12 8 11 8 11 6 15 6 15 4 25 4 25 5 15 5 15 13 19 13 19 1 12 1 12 14 20 14 20 16 28 16 28 17 29 17 29 17 21 17 21 23 32 23 32 16 22 16 22 24 33 24 33 14 30 14 30 15 31 15 31 26 34 26 34 12 30 12 30 27 35 27 35 13 31 13 31 38 39 40 38 39 40 26 36 26 36 27 37 27 37 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 68.8133 -107.3771 -156.0611 27.7485 -43.9256 139.884 -68.8505 110.6308 160.7331 -19.7855 43.6246 -136.8941 -48.7559 125.3336 119.0819 -66.8286 47.6793 -131.6198 -120.653 60.048 171.0444 -13.1508 -21.221 154.5838 5.4922 -175.1972 -178.3501 0.9605 174.5143 -4.4024 -1.286 179.7973 -3.9453 176.6024 -178.2694 2.2783 -178.4977 0.2541 -4.3468 174.4051 -178.3324 1.7632 1.0975 -178.8069 179.5203 -1.3548 0.2108 179.3357 0.4844 -179.0418 179.4628 -0.0633 178.7301 -2.1472 -0.1589 178.9637 3.2803 -178.6599 -175.5198 2.54 179.2813 -1.8811 -1.9789 176.8587 -2.2603 178.7008 177.6405 -1.3984 0.6216 -179.9113 -179.8641 -0.397 0.2531 -180.0005 -179.2637 0.4827 0.0774 179.13 -177.9394 1.1133 -1.1859 179.4178 176.8611 -2.5353 -0.9853 179.5528 179.9145 0.4527 0.6154 119.4772 -119.9447 -175.0607 -56.1989 64.3792 0.1986 -180.008 -178.914 0.8795 0.0173 179.6072 -178.8113 0.7786 -0.2195 179.7784 -179.961 0.0369 -0.7762 -179.8783 178.61 -0.4921 -0.0093 179.9928 -179.8028 0.1993 1.3901 -179.5024 -178.201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.3052999999997 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74087 1.22760 0.97498 1.00569 1.12759 0.49633 1.80031 1.80015 1.80033 0.20825 0.20764 0.20769 0.75576 0.75454 0.75388 0.49960 0.37337 0.31368 1.13255 0.85905 0.95551 1.02570 1.23754 1.21400 0.95365 0.47234 0.44486 0.24943 1.13251 0.85908 0.95215 1.02963 1.20073 0.99446 1.22186 0.44789 0.29954 0.44455 1.13243 0.85921 0.97299 0.84135 1.12289 1.09799 1.19451 0.34704 0.22809 0.38296 1.15916 0.83099 0.80402 0.81829 0.95736 1.01566 1.11274 0.15174 0.18702 0.36880 1.17412 0.81361 0.73515 0.57493 0.92825 0.88894 0.88120 0.16082 0.13459 0.09537 1.17433 0.81374 0.75673 0.34284 0.89359 0.86017 0.83088 -0.13430 -0.00064 0.13592 1.17417 0.81366 0.74279 0.54148 0.87668 0.95362 0.86217 0.02241 0.14106 0.12937 1.17436 0.81386 0.76112 0.33885 0.80771 0.94574 0.82269 -0.03761 -0.20354 0.15078 1.17430 0.81373 0.75280 0.46767 0.89377 0.92682 0.80445 -0.11328 -0.18175 0.12621 1.17429 0.81372 0.75138 0.43796 0.89178 0.93078 0.80908 -0.07038 -0.14761 0.15194 1.17433 0.81398 0.75186 0.56041 0.91219 0.94534 0.77594 -0.02872 0.16714 0.20972 1.17431 0.81378 0.75598 0.43512 0.91731 0.90656 0.80198 -0.08515 -0.27028 0.11714 1.17433 0.81377 0.75686 0.45174 0.90732 0.92251 0.78944 -0.12170 -0.29110 0.16341 1.17433 0.81397 0.75275 0.55261 0.93325 0.92279 0.78240 0.07016 0.15111 0.18406 1.17434 0.81395 0.75174 0.57010 0.91629 0.92982 0.78608 0.18945 0.11269 0.23433 1.17437 0.81392 0.75527 0.57369 0.92432 0.92110 0.77665 0.19103 0.12316 0.22852 1.17458 0.81394 0.80078 0.24834 0.83564 0.83914 0.80343 0.08403 0.07252 0.12894 1.17433 0.81395 0.75157 0.56777 0.91903 0.93351 0.78312 0.04213 0.16534 0.21893 1.17433 0.81395 0.75263 0.52967 0.92021 0.92722 0.78967 0.09437 0.15815 0.18766 1.17434 0.81397 0.75350 0.53921 0.90231 0.93834 0.79160 0.08886 0.19816 0.23169 1.17435 0.81395 0.75347 0.55283 0.89796 0.95132 0.78074 0.11746 0.18144 0.21482 1.17439 0.81406 0.75527 0.53507 0.92398 0.92096 0.77461 0.05188 0.11277 0.19709 1.17438 0.81409 0.75464 0.53519 0.90750 0.93555 0.78010 0.03864 0.11650 0.20645 1.17413 0.81426 0.72409 0.72956 0.90722 0.95525 0.90256 0.17252 0.23660 0.18124 1.17438 0.81410 0.75522 0.52643 0.93274 0.91020 0.78002 0.15831 -0.02018 0.21178 1.17439 0.81410 0.75569 0.53237 0.92222 0.92071 0.77770 0.15526 -0.03885 0.22104 0.50769 0.20660 0.50605 0.19603 0.51648 0.22643 0.51612 0.23372 0.50189 0.17916 0.51746 0.20729 0.51873 0.23214 0.51779 0.23037 0.51751 0.24547 0.51749 0.24012 0.50456 0.23229 0.49892 0.22075 0.50481 0.21943 0.51888 0.24453 0.51734 0.24302 3.6317 1.3793 -3.9161 5.5161 -125.6933 -163.9896 -172.7098 -6.2899 5.4497 -0.2816 28.4376 -9.8587 -18.5789 -6.2899 5.4497 -0.2816 12.6282 -4.0880 -49.9361 25.2909 4.0247 -79.9018 26.1527 30.0301 -49.6454 9.0909 -7676.0026 -2779.6179 -1361.9167 -26.0427 -36.0204 -198.5588 -36.9206 55.1406 95.8472 -1702.1963 -1691.3570 -684.5236 -20.4363 16.3617 -20.3701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.3052999999997 AuxInfo=1/0/N:25,27,26,24,23,22,21,20,19,17,16,15,12,18,14,13,11,10,9,8,7,6,5,4,2,3,1/E:(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1s7;s5s6;s6;s7;s8;s10;s11;s9;s12s14;s13s15;s4s5;s10;s11;s13;s14;s19;s20;s18;s21s23;s22s24;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634925 0.000000 1.637955 2.823719 0.000000 4.697836 4.311563 6.315115 0.000000 2.940999 3.257671 4.475903 2.342006 0.000000 1.908483 2.883668 2.967925 3.966867 2.475348 0.000000 2.778736 3.410142 4.065701 3.657853 1.440681 3.003689 0.000000 1.878468 2.864097 2.834927 4.668357 2.446714 2.831134 1.394233 0.000000 2.780808 3.398358 4.142434 2.810408 1.449525 1.402182 2.473740 2.982273 0.000000 2.941566 3.905295 3.410697 4.981334 3.812458 1.430564 4.375211 4.098447 2.496778 0.000000 4.137851 4.753578 5.244068 4.390728 2.524776 4.333061 1.443264 2.435269 3.642530 5.631910 0.000000 2.858613 3.864214 3.122607 6.008245 3.779882 4.046051 2.488561 1.414444 4.327814 5.143354 2.885719 0.000000 4.256188 5.070035 4.855348 5.016627 4.305636 2.451737 5.125205 5.170563 2.856241 1.454774 6.243105 6.283022 0.000000 4.666219 5.408983 5.409914 5.794861 3.824879 5.228266 2.482992 2.788323 4.821927 6.462715 1.452404 2.462950 7.227994 0.000000 4.138220 4.686987 5.376730 2.921837 2.500142 2.438435 3.650608 4.336807 1.428648 2.886292 4.544128 5.626524 2.469607 5.812102 0.000000 4.145080 5.026347 4.506845 6.460785 4.294889 5.094210 2.856974 2.403121 5.078904 6.237839 2.505070 1.395111 7.226187 1.435918 6.248746 0.000000 4.695500 5.357199 5.645918 4.109574 3.767865 2.796357 4.804271 5.235106 2.439252 2.494569 5.757237 6.455204 1.432466 6.919185 1.392816 7.201059 0.000000 3.915563 3.628814 5.542223 1.256528 1.439771 3.568855 2.526241 3.575597 2.484501 4.825972 3.272139 4.855042 5.163988 4.624047 3.126214 5.256820 4.437432 0.000000 3.308883 4.297099 3.092566 6.268195 5.012042 2.537429 5.349189 4.733886 3.827990 1.436364 6.623836 5.530122 2.492525 7.245739 4.322022 6.755380 3.799213 6.041320 0.000000 5.298573 5.768885 6.532631 4.216235 2.988335 5.132250 2.526187 3.768185 4.116791 6.372246 1.433442 4.316136 6.702895 2.487542 4.636888 3.802625 5.927935 3.327466 7.531550 0.000000 5.427361 6.238277 5.738483 6.320639 5.738344 3.765724 6.521602 6.468237 4.288943 2.488320 7.618738 7.486575 1.432716 8.542358 3.779324 8.464776 2.499078 6.563305 2.848759 8.071115 0.000000 6.100313 6.795962 6.801136 6.754909 5.007488 6.576258 3.790186 4.222583 6.049332 7.781191 2.484057 3.773774 8.440577 1.434373 6.883521 2.497358 8.016600 5.640984 8.598330 2.839370 9.737779 0.000000 4.702727 5.607315 4.350175 7.308618 6.246161 3.791932 6.664774 6.099578 4.949754 2.453723 7.897996 6.848394 2.843562 8.527227 5.139665 8.044273 4.275888 7.231343 1.396506 8.730438 2.447259 9.843295 0.000000 6.560874 7.054883 7.683044 5.459594 4.384149 6.469155 3.794247 4.891207 5.481219 7.673635 2.458048 5.140779 7.968402 2.851045 5.909301 4.285624 7.159365 4.631910 8.803122 1.396412 9.298898 2.449141 9.982531 0.000000 4.429844 3.840728 5.990323 2.445156 2.512367 4.670665 2.904798 3.828813 3.804788 6.026024 3.326249 4.856439 6.555948 4.435888 4.622139 5.079531 5.930363 1.519231 7.098069 3.429881 7.962569 5.322985 8.374328 4.517539 0.000000 5.610291 6.464099 5.541502 7.338333 6.559617 4.281340 7.176551 6.858850 5.143624 2.853392 8.342772 7.731198 2.458604 9.116016 4.928083 8.824443 3.772813 7.463292 2.461346 8.975980 1.395208 10.368393 1.430541 10.212259 8.762631 0.000000 6.905537 7.501200 7.803383 6.620616 5.232410 7.102032 4.294277 5.077667 6.324511 8.308806 2.851793 4.924239 8.768041 2.462658 6.930950 3.774630 8.126604 5.647787 9.288871 2.454520 10.078832 1.395692 10.498422 1.430859 5.357800 10.864307 0.000000 2.965778 4.008877 2.651751 6.811795 4.618413 4.389921 3.457262 2.173047 4.965314 5.299977 3.978415 1.094367 6.568901 3.473077 6.287973 2.191687 6.959066 5.701943 5.397155 5.408316 7.654482 4.684183 6.666067 6.215736 5.708604 7.700877 5.915317 0.000000 4.951615 5.353315 6.295340 2.572571 2.708137 3.420375 3.911562 4.870793 2.175761 3.977330 4.540175 6.143523 3.465005 5.904929 1.091251 6.571944 2.172772 2.975913 5.413212 4.294750 4.669682 6.818242 6.207182 5.477438 4.453089 5.903685 6.648227 6.926481 0.000000 5.022630 5.905585 5.121731 7.543724 5.390385 6.072645 3.952345 3.407505 6.142263 7.140077 3.488966 2.165025 8.164790 2.185965 7.300895 1.095516 8.205822 6.330227 7.530002 4.670107 9.347115 2.714880 8.779630 4.909576 6.058217 9.621753 4.105330 2.542354 7.631641 0.000000 5.790162 6.398559 6.721317 4.649527 4.652827 3.892208 5.735188 6.268860 3.433430 3.480313 6.565106 7.475813 2.180286 7.762664 2.155755 8.144387 1.095869 5.167442 4.669907 6.551577 2.716003 8.766891 4.903296 7.700487 6.685439 4.105866 8.747672 8.009405 2.504562 9.143565 0.000000 2.861809 3.875439 2.214779 6.593481 5.146593 2.793880 5.253814 4.389561 4.191571 2.191780 6.537961 5.008889 3.483700 6.994140 4.971924 6.317502 4.681636 6.195495 1.094043 7.603344 3.942689 8.376464 2.168015 8.851343 7.058066 3.455125 9.201873 4.700267 6.045125 7.011820 5.629273 0.000000 5.377208 5.723832 6.755084 3.381809 2.654433 4.909640 2.764368 4.140529 3.695865 6.094806 2.188547 4.965858 6.241858 3.478392 3.969381 4.685941 5.300281 2.734406 7.369896 1.094748 7.604126 3.933790 8.510182 2.163609 3.139495 8.619976 3.447925 6.034171 3.445252 5.630386 5.829392 7.570408 0.000000 6.392770 7.146089 6.799079 6.667356 6.339934 4.631675 7.221318 7.320339 4.910418 3.476934 8.230783 8.373920 2.181892 9.224833 4.107231 9.269596 2.718015 7.060994 3.944938 8.521611 1.096192 10.348895 3.447107 9.702900 8.523433 2.168855 10.568515 8.614679 4.815306 10.170107 2.473255 5.038866 7.962907 0.000000 6.709552 7.448236 7.203561 7.791291 5.966932 7.350233 4.663180 4.849681 6.960304 8.512769 3.473491 4.102820 9.252556 2.183584 7.850288 2.712441 8.929356 6.645010 9.207606 3.935473 10.510044 1.096152 10.442571 3.447143 6.252114 11.048308 2.167097 4.837057 7.847229 2.467965 9.704210 8.896675 5.029793 11.161493 0.000000 5.299226 6.172232 4.643208 8.288267 7.163276 4.688289 7.473013 6.758828 5.930650 3.445469 8.708625 7.363827 3.938693 9.223311 6.211801 8.602447 5.371054 8.159909 2.157474 9.628666 3.433029 10.547705 1.095190 10.864088 9.222133 2.187962 11.293063 7.028706 7.286262 9.251601 5.979914 2.491503 9.472653 4.345214 11.071484 0.000000 7.458721 7.883796 8.651062 5.732432 5.039962 7.197886 4.684241 5.873976 6.086473 8.355727 3.450394 6.212156 8.494627 3.945886 6.303359 5.379985 7.543607 5.095441 9.562685 2.161947 9.796450 3.435287 10.692190 1.095073 5.021004 10.804505 2.189689 7.292488 5.702197 5.984632 7.953990 9.695937 2.491262 10.095825 4.345126 11.619241 0.000000 5.316679 4.499730 6.893016 2.542868 3.414936 5.474315 3.987149 4.896672 4.567865 6.755283 4.356388 5.929531 7.177369 5.460899 5.198608 6.143010 6.470761 2.129718 7.843536 4.250842 8.544028 6.238003 9.069157 5.216740 1.099681 9.388152 6.135294 6.748386 4.909001 7.093972 7.129042 7.847557 3.815757 9.035811 7.164949 9.927395 5.548326 0.000000 3.850015 3.060972 5.319535 3.146860 2.760430 4.510928 2.878108 3.408485 3.960787 5.881469 3.524129 4.350285 6.630878 4.403021 5.020843 4.745454 6.234936 2.155753 6.778171 4.020916 8.016984 5.430829 8.103734 5.114778 1.105461 8.659319 5.728759 5.067767 5.074628 5.677913 7.100656 6.583303 3.942058 8.692982 6.244811 8.860333 5.770378 1.799727 0.000000 4.930457 4.585412 6.405224 3.187664 2.872253 5.220010 2.860475 3.907305 4.297078 6.613521 2.774493 4.716051 7.137857 3.777141 5.090142 4.632125 6.455759 2.198268 7.700875 2.693638 8.566274 4.453058 9.000027 3.587561 1.102524 9.391178 4.376517 5.668018 4.823551 5.546611 7.186097 7.636014 2.621648 9.111894 5.389390 9.851292 4.101947 1.793617 1.788118 0.000000 6.671119 7.498794 6.499892 8.331929 7.637951 5.376491 8.262416 7.933912 6.212216 3.948467 9.407894 8.764784 3.453061 10.163705 5.901610 9.854275 4.661191 8.516747 3.445084 10.016251 2.165048 11.396559 2.190614 11.231911 9.833212 1.095193 11.884660 8.689500 6.827437 10.620873 4.809652 4.349392 9.644128 2.505103 12.059533 2.512016 11.799322 10.432777 9.737569 10.470996 0.000000 7.986561 8.574451 8.839255 7.580623 6.303031 8.181255 5.389286 6.145634 7.386594 9.365738 3.946753 5.896165 9.785557 3.456113 7.926380 4.659483 9.108177 6.653743 10.342014 3.439778 11.074236 2.164895 11.532042 2.190171 6.301776 11.874591 1.095064 6.839834 7.582758 4.804442 9.675794 10.255994 4.343680 11.527646 2.501412 12.321290 2.513654 7.000268 6.701361 5.271832 12.879477 0.000000 0.3255974 0.1322655 0.1185699 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= 296 296 296 296 296 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 19306 NPrTT= 99401 LenC2= 16597 LenP2D= 51734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.93D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 294 294 294 294 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1523.36397450190 -1522.95625995661 0.407714545295 -1523.79469401304 -0.838434056436 -1523.70021975210 0.094474260941 -1523.97583212513 -0.275612373030 -1524.06793431527 -0.092102190137 -1524.07135552914 -0.003421213876 -1524.07246246485 -0.001106935704 -1524.07257032736 -0.000107862507 -1524.07258084758 -0.000010520222 -1524.07258369503 -0.000002847456 -1524.07248658635 0.000097108686 -1524.07250666472 -0.000020078372 -1524.07250377183 0.000002892890 -1524.07250705100 -0.000003279169 -1524.07250707972 -0.000000028724 -1524.07250708128 -0.000000001563 -1524.07250708140 -0.000000000115 -1524.07250708145 -0.000000000055 -1524.07250708148 -0.000000000026 -1524.07250708 20 1.519856989829e+03 -8.787266556071e+03 3.133510628381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42882548e+00 5.42652926e-01 -1.54071030e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 8 7 6 6 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 0.037776702 0.065341051 -0.077607935 0.006035140 0.043227744 0.184629348 -0.063373740 -0.160072489 -0.045258037 -0.026496642 0.070012186 0.003445382 0.003352297 -0.011465718 -0.002938836 -0.030534728 0.037212487 -0.033329252 -0.001576838 0.024772886 0.007721738 0.050695659 -0.007158175 -0.026992123 0.021950368 0.017263565 0.004878261 -0.002392564 -0.014160152 0.001555927 -0.008515221 0.005864252 0.000621269 -0.016170049 -0.013451122 0.004842257 -0.006363824 0.013404351 -0.006057195 0.009993115 -0.011881514 -0.001866178 0.010772951 0.005828500 0.001007493 0.011599454 0.002853840 -0.003675184 -0.013891106 -0.000133682 -0.002806777 0.016673091 -0.058979886 -0.012232680 0.015216736 -0.013643104 0.009860632 -0.018231241 0.002884694 0.007052665 0.009154903 0.013013617 -0.001055065 -0.007289477 -0.014753199 0.004086439 -0.017429856 -0.000045471 -0.005282724 0.014956164 0.002487685 -0.006777546 0.013500249 -0.003847600 0.020290137 -0.011140734 -0.013252111 0.000523457 0.010870044 0.013766027 -0.004998942 -0.000619070 0.001232952 -0.000402574 -0.001001331 -0.004315815 -0.000616464 0.001993827 -0.003313257 -0.000357545 -0.000899235 0.001454875 -0.001269082 -0.002273224 0.006082337 -0.002185056 -0.000965045 0.001774678 0.000248450 -0.001356653 0.003770750 -0.001603289 0.002193312 -0.003439894 -0.000935936 -0.000546167 -0.003018132 0.000574350 0.000214098 0.003713708 -0.000869561 -0.002423992 0.001832897 -0.003426362 -0.002034259 -0.000690436 -0.003261977 -0.000040116 -0.000383244 -0.002551582 -0.004413311 0.000984150 -0.001794981 0.003030318 -0.000774232 -0.001184922 0.184629348 0.028542528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1524.15460353681 -1524.15462404332 -0.000020506508 -1524.15461708126 0.000006962056 -1524.15462488474 -0.000007803481 -1524.15467079678 -0.000045912033 -1524.15468234053 -0.000011543757 -1524.15467837084 0.000003969690 -1524.15468263658 -0.000004265736 -1524.15468281920 -0.000000182622 -1524.15468282333 -0.000000004124 -1524.15468282406 -0.000000000730 -1524.15468282423 -0.000000000175 -1524.15468282424 -0.000000000012 -1524.15468282419 0.000000000051 -1524.15468282 14 1.517580636793e+03 -8.676904021540e+03 3.080016032962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V V V V V V V V V V V V V -88.298713 -18.763831 -18.759560 -18.759280 -14.069612 -10.027011 -9.990232 -9.984866 -9.965822 -9.964874 -9.953924 -9.950100 -9.947543 -9.942253 -9.939244 -9.938729 -9.934981 -9.934448 -9.934349 -9.933913 -9.930403 -9.930021 -9.921699 -9.920972 -9.919410 -9.914814 -9.906515 -7.890366 -5.909914 -5.908705 -5.907419 -0.977349 -0.967854 -0.902937 -0.872404 -0.828418 -0.815530 -0.783478 -0.769084 -0.738646 -0.731389 -0.713927 -0.701419 -0.692943 -0.678367 -0.675800 -0.640734 -0.609246 -0.596569 -0.582927 -0.576890 -0.574682 -0.547598 -0.533619 -0.510946 -0.496011 -0.488970 -0.478657 -0.466569 -0.459424 -0.441883 -0.437244 -0.435853 -0.425520 -0.419447 -0.416185 -0.412444 -0.403384 -0.395895 -0.394108 -0.391658 -0.384836 -0.382432 -0.374246 -0.371357 -0.368392 -0.360296 -0.356824 -0.341535 -0.334661 -0.328433 -0.325722 -0.323762 -0.319064 -0.311127 -0.292848 -0.280192 -0.261884 -0.258132 -0.249015 -0.239242 -0.237967 -0.232810 -0.231325 -0.224045 -0.219258 -0.212728 -0.110193 -0.097025 -0.078175 -0.073641 -0.063595 -0.053532 -0.037049 -0.035923 -0.018902 -0.013633 0.005372 0.027634 0.041244 0.074207 0.085004 0.095755 0.099776 0.101290 0.103279 0.104843 0.110445 0.114186 0.119328 0.122512 0.128074 0.128566 0.137364 0.144706 0.153336 0.158222 0.163138 0.164903 0.174286 0.178413 0.182512 0.193846 0.198588 0.207760 0.210421 0.212814 0.218781 0.224423 0.230908 0.234014 0.237834 0.246446 0.249706 0.252921 0.255138 0.256927 0.263711 0.267074 0.277895 0.286804 0.287777 0.295064 0.301304 0.307249 0.318308 0.320812 0.325201 0.333598 0.338992 0.340337 0.343081 0.346789 0.348965 0.350838 0.352300 0.362164 0.363906 0.364777 0.367505 0.370928 0.372854 0.377771 0.380932 0.382356 0.392207 0.394088 0.400671 0.404041 0.407377 0.412806 0.416313 0.419885 0.425188 0.433904 0.436136 0.442412 0.448052 0.450986 0.462129 0.468341 0.480964 0.490659 0.492454 0.498347 0.513158 0.528999 0.542170 0.551607 0.557087 0.563130 0.567355 0.571857 0.574159 0.581215 0.597262 0.604114 0.607660 0.608781 0.613279 0.628577 0.633371 0.650135 0.653552 0.666674 0.672244 0.681567 0.686478 0.710655 0.726049 0.733100 0.743213 0.755953 0.759514 0.772293 0.781555 0.791578 0.794788 0.811932 0.830167 0.832044 0.847098 0.865735 0.888880 0.894101 0.918581 0.922085 0.928399 0.939961 0.940943 0.959139 0.968469 0.972018 0.977655 0.986157 0.990952 0.995833 1.001861 1.014243 1.047408 1.087264 1.095015 1.108318 1.120916 1.132524 1.140656 1.148826 1.161592 1.173790 1.179965 1.199493 1.209190 1.220091 1.231251 1.244892 1.253398 1.287071 1.312180 1.334963 1.372497 1.418268 1.448652 1.470526 1.476115 1.553270 1.585234 1.683015 5.090084 5.156801 5.163715 7.512072 22.231546 22.295717 22.418380 22.447293 22.462243 22.544208 22.556171 22.560675 22.566333 22.594495 22.598762 22.620205 22.655231 22.658395 22.671131 22.675846 22.716439 22.731339 22.747774 22.755607 22.775414 22.790650 31.547350 41.431994 41.452763 41.536267 191.776470 121.097991 29.118842 29.119417 29.116820 22.045125 15.958165 15.954055 15.955359 15.950526 15.951277 15.953040 15.953538 15.953445 15.953878 15.954137 15.953435 15.955071 15.953816 15.955424 15.954817 15.953599 15.954085 15.954000 15.955809 15.955496 15.953761 15.954189 18.406752 17.469594 17.473808 17.476428 2.411113 2.580581 2.071342 2.844221 1.517315 1.560162 1.603612 1.585420 1.814887 1.642814 1.671028 1.631635 1.680152 1.772309 1.646185 2.085314 1.604209 1.590289 1.552272 1.560392 1.565583 1.632876 1.540677 1.464055 1.537665 1.408687 1.222537 1.604618 1.441050 1.570499 1.433255 1.635080 1.459432 1.633223 1.379435 1.392823 1.340049 1.773068 1.675602 1.331672 1.422204 1.196963 1.524262 1.254355 1.418298 1.424018 1.533123 1.384540 1.467411 1.196238 1.501320 1.466906 1.429221 1.240836 1.238441 1.156844 1.578771 1.291767 2.059515 2.044856 1.640950 2.167947 2.200277 2.122547 1.604220 1.441652 1.611242 1.583969 2.017242 2.504655 1.652576 1.845449 1.778036 1.792347 2.537210 2.667642 1.968327 1.723912 2.394618 1.466467 1.594199 1.281890 1.482851 1.270086 1.474136 1.559533 1.260657 1.259096 1.601545 1.501005 1.236252 1.543994 1.445791 1.363479 1.363993 1.504732 1.212981 1.298963 1.558732 1.475642 1.750845 1.326168 1.353018 1.407099 1.316522 1.204856 1.097695 1.239265 1.168779 1.452877 1.459137 1.485908 1.306730 1.312100 1.629017 1.591656 1.852115 1.589971 1.755197 1.665748 1.663326 1.446752 1.695169 1.619832 1.779533 1.665127 1.899707 1.559517 1.789177 1.669275 1.891185 1.788508 1.634602 2.026665 1.923896 1.604092 1.691220 1.885709 1.677502 2.030169 1.985724 1.939100 1.734369 1.875507 1.664737 2.254608 1.846202 2.003173 2.169453 2.011424 1.715932 2.217211 1.832450 2.047885 1.924088 2.000879 1.861624 1.988128 2.159092 2.184480 1.994101 2.795567 2.131967 2.437610 2.016250 2.060473 2.138784 2.436841 2.163349 2.098744 2.126549 2.078039 2.101819 2.034745 2.353236 2.504607 2.810663 2.554729 3.034442 2.860457 2.639903 2.573566 2.466988 2.563478 2.586335 2.683508 2.465802 2.561907 2.333283 2.282526 2.373398 2.259768 2.209757 2.248321 2.359251 2.257264 2.488761 2.479635 2.713260 2.566708 2.684128 2.600188 2.771857 2.876619 2.862254 2.852076 2.716512 2.836044 2.896011 2.879982 2.859021 2.933542 2.958799 2.975627 2.939309 3.002076 2.937339 2.910752 2.894458 3.036659 2.996743 2.846256 2.792215 2.630894 2.946798 2.904019 2.642523 2.880016 2.845181 2.901747 2.913531 3.069567 3.091441 3.035635 2.968411 2.998601 2.870834 3.067859 3.462372 3.025223 3.100304 2.908735 3.869447 4.398159 4.668987 5.095216 13.879933 13.818618 13.869546 29.827982 57.409837 57.409417 57.404886 57.406077 57.406504 57.400895 57.400869 57.400711 57.404984 57.413720 57.408003 57.392140 57.403215 57.403019 57.407223 57.402542 57.399209 57.397403 57.390703 57.390144 57.383688 57.387012 80.071176 105.855142 105.852663 105.844799 495.560133 1.517580636793D+03 PT7699.800S 2018-01-21T07:19:44.000+01:00 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 42 S O O O N C C 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 0.951765 -0.544622 -0.582413 -0.179460 -0.405779 -0.386990 0.326756 -0.257412 0.426046 0.335284 0.257073 -0.282198 0.433242 0.433406 -0.337415 -0.478782 -0.482041 0.198664 -0.369670 -0.347853 -0.432002 -0.438333 -0.260086 -0.263039 -0.797437 -0.243010 -0.234625 0.285711 0.297911 0.257092 0.250161 0.318944 0.275254 0.249134 0.251839 0.237021 0.242387 0.263155 0.280326 0.275768 0.236588 0.239641 0.00000 -10.02701 -9.99023 -9.98487 -9.96582 -9.96487 -9.95392 -9.95010 -9.94754 -9.94225 -9.93924 -9.93873 -9.93498 -9.93445 -9.93435 -9.93391 -9.93040 -9.93002 -9.92170 -9.92097 -9.91941 -9.91481 -9.90651 -7.89037 -5.90991 -5.90870 -5.90742 -0.97735 -0.96785 -0.90294 -0.87240 -0.82842 -0.81553 -0.78348 -0.76908 -0.73865 -0.73139 -0.71393 -0.70142 -0.69294 -0.67837 -0.67580 -0.64073 -0.60925 -0.59657 -0.58293 -0.57689 -0.57468 -0.54760 -0.53362 -0.51095 -0.49601 -0.48897 -0.47866 -0.46657 -0.45942 -0.44188 -0.43724 -0.43585 -0.42552 -0.41945 -0.41618 -0.41244 -0.40338 -0.39589 -0.39411 -0.39166 -0.38484 -0.38243 -0.37425 -0.37136 -0.36839 -0.36030 -0.35682 -0.34153 -0.33466 -0.32843 -0.32572 -0.32376 -0.31906 -0.31113 -0.29285 -0.28019 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-0.19792 -1.01240 -1.15528 -0.09450 -0.10674 2.05214 0.90330 -0.09548 0.54328 0.94340 2.05480 0.19821 -0.00318 -0.03699 -0.15368 -0.00939 0.00556 0.00149 -0.03575 -0.04245 0.04734 -0.00842 -0.09008 0.02095 0.03658 -0.04913 0.03744 0.02955 -0.03135 0.00273 -0.00492 -0.01041 0.00350 -0.05166 0.01649 0.10123 -0.01283 0.05536 0.00249 -0.01259 -0.01251 0.00252 0.00423 -0.00508 -0.00812 -0.00678 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74101 1.22739 0.97800 1.00469 1.11102 0.70407 1.79795 1.79680 1.79678 0.20953 0.20857 0.20867 0.70694 0.70316 0.70146 0.52654 0.38885 0.37440 1.13289 0.85890 0.97916 1.02101 1.23503 1.17751 0.83974 0.50908 0.47512 0.28600 1.13285 0.85891 0.97803 1.01533 1.18722 0.85546 1.22084 0.48243 0.31552 0.49538 1.13253 0.85915 0.97641 0.86185 1.13520 1.04977 1.19002 0.34524 0.26589 0.39963 1.15915 0.83101 0.80442 0.80823 0.96441 1.02846 1.09823 0.14513 0.19959 0.32859 1.17440 0.81357 0.73704 0.67281 0.90761 0.83228 0.83187 0.15356 0.14030 0.12501 1.17432 0.81380 0.75505 0.34755 0.88522 0.85856 0.83913 -0.11814 -0.02665 0.14396 1.17439 0.81365 0.74297 0.61809 0.81187 0.94562 0.83102 0.07239 0.07895 0.15501 1.17436 0.81393 0.75931 0.34302 0.81168 0.92881 0.83129 -0.05239 -0.21724 0.13197 1.17434 0.81376 0.75320 0.48372 0.88591 0.91114 0.81298 -0.10906 -0.18787 0.08319 1.17434 0.81374 0.75161 0.46742 0.88172 0.92409 0.80447 -0.06271 -0.17697 0.12695 1.17436 0.81401 0.75259 0.56924 0.89492 0.94601 0.78331 0.00805 0.16746 0.19473 1.17435 0.81380 0.75601 0.45661 0.91064 0.89015 0.80563 -0.07276 -0.24551 0.08694 1.17436 0.81380 0.75606 0.45767 0.89473 0.91221 0.79730 -0.10668 -0.27566 0.14570 1.17437 0.81399 0.75554 0.54493 0.92218 0.90783 0.78801 0.09664 0.15270 0.17742 1.17438 0.81397 0.75231 0.58984 0.89816 0.92795 0.78516 0.18923 0.10200 0.23263 1.17438 0.81396 0.75419 0.57422 0.90762 0.90860 0.79552 0.18397 0.12791 0.22885 1.17464 0.81401 0.79857 0.26765 0.85108 0.81125 0.78171 0.08154 0.07766 0.14889 1.17436 0.81398 0.75252 0.57608 0.90424 0.91691 0.79789 0.08289 0.16338 0.22347 1.17436 0.81398 0.75185 0.55258 0.90217 0.92513 0.79292 0.11716 0.15236 0.19944 1.17437 0.81400 0.75299 0.55658 0.89413 0.92082 0.80013 0.08520 0.19972 0.22787 1.17438 0.81398 0.75289 0.56982 0.88527 0.94401 0.78348 0.11837 0.17813 0.21068 1.17442 0.81411 0.75601 0.54018 0.91173 0.90827 0.78192 0.06251 0.11677 0.17873 1.17441 0.81411 0.75555 0.54113 0.88869 0.93419 0.78071 0.05092 0.11380 0.19762 1.17416 0.81426 0.72499 0.73168 0.89025 0.95529 0.90412 0.16029 0.23591 0.18901 1.17442 0.81413 0.75556 0.53640 0.92413 0.89168 0.78816 0.15492 0.00111 0.19701 1.17442 0.81413 0.75577 0.54099 0.90760 0.91238 0.78355 0.15857 -0.03223 0.22010 0.50590 0.20105 0.51040 0.21247 0.51339 0.23036 0.51407 0.23926 0.50557 0.18335 0.51475 0.21656 0.51524 0.23705 0.51481 0.23670 0.51492 0.24866 0.51487 0.24655 0.50561 0.23005 0.50040 0.22219 0.50591 0.23198 0.51532 0.25077 0.51485 0.24741 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O N C C 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 0.814170 -0.514446 -0.541967 -0.215697 -0.367217 -0.388446 0.327199 -0.243964 0.475254 0.378694 0.295351 -0.304683 0.424121 0.430519 -0.333611 -0.465629 -0.469233 0.192988 -0.405703 -0.381952 -0.425801 -0.431012 -0.244645 -0.251140 -0.779963 -0.237515 -0.235278 0.293048 0.277132 0.256252 0.246674 0.311084 0.268690 0.247711 0.248487 0.236418 0.238585 0.264343 0.277410 0.262114 0.233913 0.237747 0.00000 1.43883712e+00 3.99125785e-01 -2.23177656e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6572 1.0145 -5.6726 6.8251 -123.8267 -164.8508 -176.3383 -5.0094 6.0631 -2.6776 31.1786 -9.8455 -21.3331 -5.0094 6.0631 -2.6776 -0.9792 4.8212 -86.3934 36.2173 0.8563 -99.7181 28.2294 26.9634 -72.0610 13.9093 -7620.7970 -2765.6784 -1750.6954 2.6589 -37.8562 -177.2271 -23.6918 71.6545 101.9644 -1699.5995 -1697.5377 -762.5072 -18.2603 26.4424 -31.0544 0 -1524.1546828 4.048E-9 1.04E-4 23.1805196,-7.3199077,-15.8606118,-3.7244004,4.5077793,-1.9907229 C01 [X(C22H15N1O3S1)] 1.4388371 0.3991258 -2.2317766 @ 0.000347672 0.000344477 -0.000257117 0.000012549 0.000031020 0.000110648 -0.000124266 -0.000192091 -0.000047183 -0.000043717 0.000244428 0.000142443 0.000152858 -0.000111887 0.000105986 0.000085462 -0.000352442 0.000088400 0.000148380 0.000068003 -0.000179817 -0.000506862 -0.000116072 0.000214071 -0.000227329 0.000124021 -0.000056750 -0.000059557 0.000142978 -0.000008526 -0.000040526 -0.000056136 0.000145130 0.000137049 0.000117275 -0.000015177 0.000048469 -0.000002063 0.000039447 0.000062143 -0.000077855 -0.000044276 -0.000017324 -0.000000972 -0.000090131 -0.000044767 0.000086689 -0.000040550 -0.000006522 -0.000028136 -0.000015354 -0.000004632 -0.000218741 -0.000128769 0.000010196 0.000009029 -0.000033627 0.000069850 0.000069870 -0.000032272 0.000026436 -0.000014745 0.000007900 -0.000044579 0.000027987 0.000037854 -0.000021347 0.000125901 -0.000061839 0.000000930 -0.000062774 0.000011828 0.000100757 0.000054932 0.000076096 0.000013831 -0.000081449 0.000051124 -0.000057431 0.000029440 0.000011308 -0.000024513 0.000004898 0.000009819 -0.000031355 -0.000035631 -0.000021571 -0.000016229 0.000001215 0.000030268 0.000002653 -0.000017936 0.000001591 0.000023316 -0.000024103 0.000016192 0.000024574 -0.000040899 -0.000025513 0.000017420 -0.000014671 0.000004464 -0.000012845 0.000011227 0.000013932 -0.000000026 0.000006140 0.000014389 0.000013431 -0.000024286 -0.000006778 0.000021923 0.000010059 -0.000030654 -0.000034728 -0.000014643 -0.000023443 -0.000011931 -0.000019246 -0.000031466 0.000035883 -0.000008047 0.000008843 -0.000025297 0.000005234 0.000009081 358.3052999999997 AuxInfo=1/0/N:25,27,26,24,23,22,21,20,19,17,16,15,12,18,14,13,11,10,9,8,7,6,5,4,2,3,1/E:(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1s7;s5s6;s6;s7;s8;s10;s11;s9;s12s14;s13s15;s4s5;s10;s11;s13;s14;s19;s20;s18;s21s23;s22s24;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000243196 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.3052999999997 0 1 AuxInfo=1/0/N:25,27,26,24,23,22,21,20,19,17,16,15,12,18,14,13,11,10,9,8,7,6,5,4,2,3,1/E:(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1s7;s5s6;s6;s7;s8;s10;s11;s9;s12s14;s13s15;s4s5;s10;s11;s13;s14;s19;s20;s18;s21s23;s22s24;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13156.inp" -scrdir="/scratch/" chk=000243196-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 000243196 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 32 16 16 16 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000470 0.000111 0.083679 0.014562 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.073349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2555.1527339263 308 720 308 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.3052999999997 AuxInfo=1/0/N:25,27,26,24,23,22,21,20,19,17,16,15,12,18,14,13,11,10,9,8,7,6,5,4,2,3,1/E:(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1s7;s5s6;s6;s7;s8;s10;s11;s9;s12s14;s13s15;s4s5;s10;s11;s13;s14;s19;s20;s18;s21s23;s22s24;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634925 0.000000 1.637954 2.823718 0.000000 4.697837 4.311564 6.315114 0.000000 2.940999 3.257671 4.475903 2.342006 0.000000 1.908483 2.883668 2.967925 3.966868 2.475348 0.000000 2.778736 3.410141 4.065701 3.657853 1.440681 3.003689 0.000000 1.878468 2.864097 2.834927 4.668357 2.446715 2.831134 1.394233 0.000000 2.780809 3.398359 4.142434 2.810408 1.449525 1.402183 2.473740 2.982273 0.000000 2.941566 3.905294 3.410696 4.981335 3.812458 1.430564 4.375211 4.098447 2.496779 0.000000 4.137851 4.753578 5.244067 4.390728 2.524777 4.333062 1.443265 2.435269 3.642530 5.631911 0.000000 2.858613 3.864213 3.122607 6.008245 3.779882 4.046051 2.488561 1.414444 4.327814 5.143354 2.885719 0.000000 4.256188 5.070035 4.855348 5.016627 4.305635 2.451737 5.125205 5.170563 2.856241 1.454775 6.243105 6.283021 0.000000 4.666219 5.408983 5.409914 5.794861 3.824879 5.228267 2.482992 2.788323 4.821927 6.462715 1.452403 2.462950 7.227994 0.000000 4.138220 4.686987 5.376730 2.921836 2.500141 2.438436 3.650608 4.336807 1.428648 2.886293 4.544128 5.626525 2.469607 5.812102 0.000000 4.145080 5.026347 4.506846 6.460785 4.294889 5.094210 2.856973 2.403121 5.078903 6.237839 2.505069 1.395111 7.226187 1.435917 6.248746 0.000000 4.695500 5.357198 5.645917 4.109574 3.767865 2.796357 4.804271 5.235106 2.439252 2.494570 5.757237 6.455203 1.432466 6.919185 1.392816 7.201059 0.000000 3.915563 3.628815 5.542223 1.256528 1.439771 3.568856 2.526242 3.575597 2.484501 4.825972 3.272140 4.855043 5.163988 4.624048 3.126214 5.256820 4.437432 0.000000 3.308883 4.297099 3.092565 6.268195 5.012042 2.537428 5.349188 4.733886 3.827990 1.436363 6.623836 5.530122 2.492525 7.245739 4.322022 6.755380 3.799213 6.041320 0.000000 5.298572 5.768885 6.532631 4.216234 2.988335 5.132250 2.526187 3.768185 4.116790 6.372246 1.433443 4.316136 6.702894 2.487543 4.636887 3.802625 5.927934 3.327466 7.531549 0.000000 5.427361 6.238276 5.738482 6.320639 5.738344 3.765724 6.521602 6.468236 4.288943 2.488320 7.618738 7.486574 1.432716 8.542358 3.779324 8.464776 2.499078 6.563305 2.848758 8.071115 0.000000 6.100312 6.795962 6.801135 6.754908 5.007488 6.576258 3.790186 4.222583 6.049331 7.781191 2.484057 3.773774 8.440576 1.434373 6.883520 2.497358 8.016599 5.640984 8.598329 2.839370 9.737778 0.000000 4.702727 5.607315 4.350175 7.308618 6.246161 3.791932 6.664774 6.099578 4.949754 2.453723 7.897996 6.848393 2.843562 8.527227 5.139666 8.044273 4.275888 7.231343 1.396507 8.730438 2.447258 9.843295 0.000000 6.560874 7.054883 7.683044 5.459594 4.384149 6.469156 3.794248 4.891208 5.481219 7.673635 2.458049 5.140779 7.968402 2.851045 5.909301 4.285623 7.159365 4.631911 8.803122 1.396413 9.298898 2.449140 9.982532 0.000000 4.429843 3.840727 5.990322 2.445157 2.512367 4.670666 2.904798 3.828813 3.804787 6.026024 3.326249 4.856439 6.555948 4.435888 4.622139 5.079531 5.930363 1.519232 7.098069 3.429881 7.962569 5.322984 8.374328 4.517540 0.000000 5.610291 6.464100 5.541502 7.338334 6.559617 4.281340 7.176551 6.858850 5.143625 2.853393 8.342772 7.731198 2.458604 9.116016 4.928084 8.824443 3.772813 7.463292 2.461347 8.975980 1.395209 10.368393 1.430542 10.212259 8.762632 0.000000 6.905536 7.501199 7.803382 6.620616 5.232410 7.102032 4.294277 5.077667 6.324511 8.308806 2.851792 4.924239 8.768041 2.462658 6.930950 3.774629 8.126603 5.647787 9.288870 2.454520 10.078831 1.395692 10.498421 1.430859 5.357799 10.864307 0.000000 2.965777 4.008877 2.651751 6.811795 4.618413 4.389921 3.457262 2.173046 4.965314 5.299977 3.978415 1.094367 6.568900 3.473077 6.287973 2.191687 6.959065 5.701944 5.397155 5.408316 7.654481 4.684183 6.666067 6.215736 5.708604 7.700877 5.915316 0.000000 4.951614 5.353315 6.295340 2.572571 2.708137 3.420375 3.911562 4.870793 2.175760 3.977330 4.540175 6.143522 3.465005 5.904928 1.091250 6.571943 2.172772 2.975912 5.413212 4.294749 4.669682 6.818241 6.207183 5.477438 4.453088 5.903685 6.648226 6.926480 0.000000 5.022629 5.905584 5.121731 7.543724 5.390385 6.072644 3.952344 3.407504 6.142262 7.140077 3.488965 2.165024 8.164789 2.185964 7.300895 1.095515 8.205821 6.330227 7.530002 4.670107 9.347115 2.714880 8.779630 4.909576 6.058216 9.621753 4.105329 2.542353 7.631640 0.000000 5.790161 6.398559 6.721317 4.649527 4.652827 3.892207 5.735188 6.268860 3.433430 3.480313 6.565106 7.475812 2.180286 7.762664 2.155755 8.144387 1.095869 5.167442 4.669906 6.551577 2.716003 8.766890 4.903296 7.700487 6.685439 4.105866 8.747672 8.009404 2.504562 9.143564 0.000000 2.861809 3.875439 2.214779 6.593481 5.146592 2.793880 5.253814 4.389561 4.191571 2.191780 6.537961 5.008889 3.483701 6.994140 4.971924 6.317502 4.681636 6.195495 1.094043 7.603343 3.942688 8.376464 2.168015 8.851344 7.058066 3.455125 9.201873 4.700266 6.045125 7.011819 5.629273 0.000000 5.377207 5.723831 6.755084 3.381809 2.654433 4.909640 2.764368 4.140529 3.695865 6.094807 2.188547 4.965857 6.241858 3.478392 3.969382 4.685940 5.300281 2.734406 7.369896 1.094747 7.604126 3.933789 8.510183 2.163609 3.139495 8.619976 3.447924 6.034170 3.445252 5.630385 5.829393 7.570408 0.000000 6.392770 7.146090 6.799079 6.667357 6.339934 4.631676 7.221318 7.320340 4.910419 3.476935 8.230784 8.373920 2.181893 9.224834 4.107232 9.269597 2.718016 7.060994 3.944938 8.521611 1.096193 10.348896 3.447107 9.702900 8.523434 2.168856 10.568515 8.614679 4.815307 10.170107 2.473255 5.038866 7.962908 0.000000 6.709551 7.448235 7.203561 7.791291 5.966932 7.350233 4.663180 4.849681 6.960303 8.512770 3.473491 4.102820 9.252556 2.183584 7.850288 2.712440 8.929356 6.645011 9.207605 3.935474 10.510043 1.096153 10.442571 3.447144 6.252114 11.048308 2.167097 4.837056 7.847228 2.467964 9.704210 8.896675 5.029793 11.161493 0.000000 5.299227 6.172232 4.643208 8.288267 7.163275 4.688289 7.473013 6.758828 5.930650 3.445468 8.708625 7.363826 3.938693 9.223311 6.211801 8.602447 5.371053 8.159909 2.157474 9.628666 3.433029 10.547705 1.095190 10.864088 9.222132 2.187961 11.293063 7.028706 7.286262 9.251601 5.979914 2.491503 9.472653 4.345214 11.071484 0.000000 7.458720 7.883795 8.651061 5.732431 5.039961 7.197885 4.684240 5.873975 6.086471 8.355727 3.450393 6.212155 8.494627 3.945886 6.303358 5.379985 7.543606 5.095440 9.562684 2.161946 9.796449 3.435286 10.692189 1.095072 5.021003 10.804505 2.189689 7.292488 5.702196 5.984632 7.953989 9.695936 2.491261 10.095825 4.345126 11.619241 0.000000 5.316678 4.499730 6.893016 2.542868 3.414935 5.474315 3.987149 4.896672 4.567864 6.755283 4.356389 5.929531 7.177369 5.460899 5.198607 6.143010 6.470760 2.129718 7.843535 4.250842 8.544027 6.238003 9.069157 5.216740 1.099681 9.388152 6.135294 6.748386 4.909001 7.093972 7.129042 7.847557 3.815757 9.035811 7.164949 9.927394 5.548326 0.000000 3.850015 3.060972 5.319535 3.146860 2.760430 4.510929 2.878109 3.408486 3.960787 5.881469 3.524130 4.350285 6.630878 4.403021 5.020843 4.745455 6.234936 2.155754 6.778171 4.020917 8.016984 5.430830 8.103735 5.114778 1.105461 8.659320 5.728759 5.067768 5.074628 5.677913 7.100656 6.583304 3.942058 8.692983 6.244812 8.860333 5.770378 1.799726 0.000000 4.930457 4.585413 6.405224 3.187665 2.872253 5.220011 2.860476 3.907306 4.297078 6.613521 2.774494 4.716051 7.137857 3.777142 5.090143 4.632125 6.455760 2.198268 7.700875 2.693639 8.566274 4.453057 9.000027 3.587562 1.102524 9.391179 4.376517 5.668019 4.823552 5.546611 7.186098 7.636015 2.621648 9.111895 5.389391 9.851292 4.101946 1.793617 1.788119 0.000000 6.671119 7.498794 6.499892 8.331930 7.637951 5.376490 8.262416 7.933912 6.212217 3.948467 9.407895 8.764784 3.453062 10.163705 5.901610 9.854275 4.661191 8.516747 3.445084 10.016251 2.165048 11.396559 2.190614 11.231912 9.833212 1.095193 11.884660 8.689499 6.827438 10.620872 4.809653 4.349392 9.644129 2.505104 12.059533 2.512016 11.799322 10.432777 9.737570 10.470997 0.000000 7.986560 8.574451 8.839255 7.580623 6.303031 8.181255 5.389286 6.145634 7.386594 9.365739 3.946753 5.896165 9.785557 3.456113 7.926380 4.659483 9.108177 6.653743 10.342014 3.439778 11.074236 2.164895 11.532042 2.190171 6.301775 11.874591 1.095064 6.839834 7.582758 4.804442 9.675794 10.255994 4.343680 11.527647 2.501412 12.321291 2.513654 7.000268 6.701361 5.271831 12.879477 0.000000 C22H15NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.3052999999997 AuxInfo=1/0/N:25,27,26,24,23,22,21,20,19,17,16,15,12,18,14,13,11,10,9,8,7,6,5,4,2,3,1/E:(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s1s7;s5s6;s6;s7;s8;s10;s11;s9;s12s14;s13s15;s4s5;s10;s11;s13;s14;s19;s20;s18;s21s23;s22s24;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3255974 0.1322655 0.1185699 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= 19306 NPrTT= 99401 LenC2= 16597 LenP2D= 51734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.93D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 294 294 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1523.39225540700 -1522.11624802491 1.276007382093 -1523.41891399892 -1.302665974012 -1523.84437650182 -0.425462502901 -1523.98544644790 -0.141069946077 -1524.13366309124 -0.148216643342 -1524.14801469529 -0.014351604050 -1524.15349737615 -0.005482680859 -1524.15455935248 -0.001061976332 -1524.15464411441 -0.000084761927 -1524.15465856622 -0.000014451813 -1524.15467294899 -0.000014382775 -1524.15468678440 -0.000013835406 -1524.15467896667 0.000007817729 -1524.15468795085 -0.000008984181 -1524.15468823258 -0.000000281731 -1524.15468824768 -0.000000015100 -1524.15468824885 -0.000000001164 -1524.15468824912 -0.000000000276 -1524.15468824903 0.000000000091 -1524.15468824900 0.000000000036 -1524.15468825 21 1.517580708398e+03 -8.676904277300e+03 3.080016146727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 9.72D+02 1.16D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.55D+02 3.16D+00. 126 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.63D+00 9.23D-02. 126 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.15D-03 3.42D-03. 111 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.43D-07 3.33D-05. 25 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 4.28D-11 3.71D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.12D-14 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 643 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.876 19.388 286.679 3.255 6.420 181.166 739.403 91.413 731.979 13.102 8.878 374.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8728.500S 2018-01-21T07:56:23.000+01:00 -88.29870 -18.76382 -18.75956 -18.75929 -14.06962 -10.02702 -9.99023 -9.98487 -9.96581 -9.96487 -9.95392 -9.95010 -9.94755 -9.94225 -9.93925 -9.93873 -9.93497 -9.93444 -9.93434 -9.93391 -9.93041 -9.93003 -9.92170 -9.92097 -9.91942 -9.91481 -9.90652 -7.89036 -5.90991 -5.90870 -5.90741 -0.97735 -0.96785 -0.90294 -0.87240 -0.82842 -0.81553 -0.78347 -0.76909 -0.73864 -0.73139 -0.71393 -0.70142 -0.69294 -0.67837 -0.67580 -0.64073 -0.60925 -0.59657 -0.58293 -0.57689 -0.57468 -0.54760 -0.53362 -0.51095 -0.49601 -0.48897 -0.47866 -0.46657 -0.45942 -0.44189 -0.43725 -0.43585 -0.42552 -0.41945 -0.41618 -0.41244 -0.40338 -0.39589 -0.39411 -0.39166 -0.38484 -0.38243 -0.37425 -0.37136 -0.36839 -0.36030 -0.35683 -0.34153 -0.33466 -0.32842 -0.32572 -0.32376 -0.31906 -0.31113 -0.29285 -0.28019 -0.26188 -0.25814 -0.24901 -0.23924 -0.23797 -0.23280 -0.23132 -0.22405 -0.21926 -0.21273 -0.11019 -0.09703 -0.07818 -0.07364 -0.06359 -0.05354 -0.03705 -0.03593 -0.01890 -0.01362 0.00537 0.02763 0.04125 0.07423 0.08500 0.09575 0.09977 0.10129 0.10327 0.10484 0.11044 0.11419 0.11933 0.12251 0.12807 0.12856 0.13735 0.14470 0.15333 0.15821 0.16315 0.16491 0.17428 0.17841 0.18251 0.19384 0.19850 0.20778 0.21042 0.21281 0.21878 0.22443 0.23094 0.23402 0.23784 0.24644 0.24969 0.25297 0.25514 0.25691 0.26373 0.26705 0.27792 0.28682 0.28777 0.29508 0.30130 0.30722 0.31835 0.32081 0.32520 0.33361 0.33902 0.34036 0.34308 0.34682 0.34894 0.35085 0.35227 0.36217 0.36393 0.36478 0.36750 0.37091 0.37284 0.37777 0.38089 0.38237 0.39221 0.39408 0.40066 0.40404 0.40739 0.41281 0.41628 0.41988 0.42520 0.43390 0.43614 0.44242 0.44805 0.45098 0.46212 0.46833 0.48098 0.49066 0.49245 0.49836 0.51321 0.52902 0.54215 0.55162 0.55709 0.56315 0.56736 0.57188 0.57418 0.58122 0.59727 0.60412 0.60766 0.60879 0.61329 0.62859 0.63337 0.65014 0.65355 0.66666 0.67226 0.68154 0.68648 0.71063 0.72606 0.73311 0.74322 0.75594 0.75952 0.77227 0.78156 0.79159 0.79481 0.81194 0.83015 0.83205 0.84710 0.86574 0.88889 0.89408 0.91859 0.92210 0.92840 0.93997 0.94094 0.95912 0.96843 0.97203 0.97763 0.98615 0.99094 0.99583 1.00183 1.01422 1.04744 1.08727 1.09498 1.10828 1.12089 1.13253 1.14066 1.14878 1.16158 1.17380 1.17999 1.19951 1.20917 1.22009 1.23122 1.24489 1.25340 1.28708 1.31219 1.33495 1.37250 1.41826 1.44866 1.47052 1.47611 1.55326 1.58525 1.68301 5.09009 5.15680 5.16374 7.51209 22.23155 22.29572 22.41837 22.44730 22.46224 22.54421 22.55617 22.56067 22.56633 22.59450 22.59876 22.62020 22.65523 22.65840 22.67113 22.67584 22.71644 22.73134 22.74778 22.75560 22.77542 22.79065 31.54734 41.43200 41.45277 41.53626 191.77648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O N C C 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 0.814513 -0.514537 -0.542038 -0.215691 -0.367129 -0.388786 0.327032 -0.243968 0.475266 0.378884 0.295318 -0.304784 0.424332 0.430502 -0.333359 -0.465573 -0.469375 0.193000 -0.405929 -0.381994 -0.425885 -0.431016 -0.244656 -0.251166 -0.779913 -0.237520 -0.235241 0.293059 0.277101 0.256238 0.246711 0.311155 0.268696 0.247748 0.248480 0.236409 0.238607 0.264341 0.277424 0.262113 0.233911 0.237717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N C C C C C C C C C C C C C C C C C C C C C C 0.814513 -0.514537 -0.542038 -0.215691 -0.367129 -0.388786 0.327032 -0.243968 0.475266 0.378884 0.295318 -0.011724 0.424332 0.430502 -0.056258 -0.209335 -0.222664 0.193000 -0.094774 -0.113297 -0.178137 -0.182536 -0.008246 -0.012559 0.023965 -0.003609 0.002476 0.00000 -1.45916871e+00 -5.56663198e-01 -2.18439402e+00 4.08875500e+02 1.93884906e+01 2.86678775e+02 3.25502841e+00 6.41990463e+00 1.81166180e+02 -8.2527 -5.2165 -0.0017 -0.0012 -0.0010 5.9575 31.5321 49.0128 59.8996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5255 49.0075 59.8930 72.3168 79.4425 93.0805 114.9467 123.4974 142.0415 165.6256 176.8330 180.3046 197.5626 217.1700 225.1894 251.6663 270.6400 294.7248 315.5176 347.5150 361.3741 387.9575 398.4571 415.1105 422.9176 434.3694 462.2736 498.1328 509.6989 510.0779 520.0825 522.3036 530.3974 543.2496 571.3006 588.1652 598.3280 621.8605 641.0510 662.3903 665.3566 683.3299 762.8777 766.0992 770.4821 781.8596 787.2260 795.6819 798.5537 816.4023 829.8378 840.9757 846.9716 891.9998 895.6612 909.8459 916.5546 936.2136 961.3835 965.3753 970.3437 983.0487 987.5432 1001.7238 1005.6095 1023.6250 1027.1601 1038.3832 1044.1706 1079.6907 1127.2142 1136.9794 1149.3306 1158.9996 1178.0761 1179.7104 1194.6575 1231.2202 1235.9971 1237.5821 1256.7458 1273.4367 1282.9991 1335.1851 1353.8781 1384.9228 1398.4740 1400.3956 1406.5885 1415.3293 1425.4013 1434.1486 1440.7016 1451.1572 1456.3737 1464.9319 1506.3473 1512.4810 1563.7051 1578.9505 1585.7465 1599.1638 1624.7533 1629.0012 1633.6527 2998.5170 3091.4092 3127.8068 3130.6954 3133.8585 3139.3015 3140.3663 3141.2537 3142.4668 3154.1965 3154.8736 3165.5348 3167.7154 3169.8480 3195.9707 6.4911 4.5515 6.9227 6.0365 3.0793 4.4797 4.2219 1.6631 3.4534 4.5472 4.8452 6.6353 7.6322 6.9102 5.1657 8.6614 5.9525 5.5207 6.7625 5.5099 5.6890 7.3388 4.7470 6.5962 3.5286 4.1918 5.3929 4.9014 4.3596 5.1631 4.7823 6.2188 4.7213 3.6454 3.5631 4.2422 5.7457 5.7872 6.4161 6.0188 4.5078 4.0052 2.1337 1.3326 1.9438 8.5682 3.6685 4.5128 4.7486 4.8055 1.7732 1.6071 2.8043 1.5911 1.6599 5.7646 12.4820 5.9309 1.8436 1.6588 1.5001 1.4190 1.3937 1.3507 1.3402 2.5063 2.4310 2.2981 1.6832 3.2917 1.8853 2.1614 1.2822 1.2701 1.1478 1.1347 1.9416 1.9616 2.2232 2.7391 2.9842 1.7949 2.0752 2.1834 3.8170 1.2239 4.9722 3.2543 4.0203 6.5313 2.7917 2.5336 2.6315 1.0809 2.3558 1.0513 3.4893 4.0612 7.9429 6.4655 7.5035 6.3452 7.7216 6.8999 7.3371 1.0378 1.0970 1.0869 1.0866 1.1000 1.0906 1.0886 1.0897 1.0881 1.0955 1.0948 1.0970 1.1008 1.1005 1.0952 0.0038 0.0064 0.0146 0.0186 0.0115 0.0229 0.0329 0.0149 0.0411 0.0735 0.0893 0.1271 0.1755 0.1920 0.1543 0.3232 0.2569 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