Gaussian 09 GINC-KIMIK2028 CBGUSER 000238656 EM64L-G09RevD.01 11-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 338.2725999999997 0 1 AuxInfo=1/0/N:25,22,23,24,18,19,20,21,15,16,7,9,14,11,17,12,8,10,13,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:46SOOO1O1NCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s1;s11;s2s5s6;s2;s12;s12;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s7;s7;s8;s9;s9;s6;s11;s11;s14;s14;s15;s16;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1255.inp" -scrdir="/scratch/" chk=000238656.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 000238656 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 9 11 13 14 10 40 10 13 8 13 31 8 9 26 27 10 28 29 30 12 32 33 15 16 17 34 35 18 36 19 37 20 21 22 38 22 39 23 41 24 42 43 25 44 25 45 46 1.8163 1.825 1.3821 1.466 1.3767 0.9968 1.2033 1.2128 1.4843 1.4047 1.0292 1.5439 1.519 1.1146 1.1126 1.5271 1.1342 1.1061 1.1115 1.4929 1.1086 1.1068 1.4044 1.4046 1.502 1.1067 1.1067 1.3972 1.0888 1.3969 1.089 1.4018 1.4032 1.3985 1.0889 1.3987 1.0887 1.3982 1.0892 1.3966 1.0943 1.0879 1.3984 1.0889 1.3993 1.0895 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 10 8 8 13 8 8 8 9 9 26 6 6 6 7 7 10 1 1 1 7 7 29 3 3 4 1 1 1 12 12 32 11 11 15 2 2 5 2 2 2 17 17 34 12 12 18 12 12 19 14 14 20 15 15 22 16 16 22 17 17 23 17 17 24 18 18 19 20 20 25 21 21 25 23 23 24 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 11 14 40 13 31 31 9 26 27 26 27 27 7 10 28 10 28 28 7 29 30 29 30 30 4 8 8 12 32 33 32 33 33 15 16 16 5 6 6 17 34 35 34 35 35 18 36 36 19 37 37 20 21 21 22 38 38 22 39 39 23 41 41 24 42 42 19 43 43 25 44 44 25 45 45 24 46 46 102.9399 116.4363 112.7445 116.7829 115.7636 117.491 113.5062 107.6916 109.134 110.6029 110.6088 104.9013 114.1041 108.9398 107.4186 110.1657 108.4921 107.4833 110.3306 110.0392 106.4821 112.1357 111.5661 106.0591 120.5155 111.1871 128.2811 104.9777 111.1107 109.9326 112.2543 112.2243 106.4165 120.2067 120.1823 119.6108 124.5437 107.8827 127.4756 109.0554 100.7337 109.0913 113.8616 113.0753 110.2371 120.0285 120.128 119.8419 120.0427 119.9957 119.9598 120.3456 119.7773 119.8747 120.2539 119.7907 119.9552 120.2448 119.8373 119.9175 119.9277 120.2062 119.8656 119.9853 119.6487 120.362 119.819 120.0869 120.0938 120.1361 119.8548 120.0091 120.0988 119.9665 119.9347 119.9764 120.1097 119.9139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 14 14 13 13 13 40 40 13 13 13 31 31 31 8 8 31 31 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 6 6 7 7 28 28 1 1 32 32 33 33 11 11 16 16 11 11 15 15 2 2 34 34 35 35 12 12 36 36 12 12 37 37 14 14 21 21 14 14 20 20 15 15 38 38 16 16 39 39 17 17 41 41 17 17 42 42 20 20 44 44 21 21 45 45 1 1 1 1 1 1 2 2 2 2 2 3 3 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 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 11 11 11 13 13 14 14 14 10 10 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 29 30 12 32 33 5 6 17 34 35 4 8 7 10 28 7 10 28 2 5 2 5 6 10 28 6 10 28 6 10 28 1 29 30 1 29 30 1 29 30 3 4 3 4 3 4 15 16 15 16 15 16 18 36 18 36 19 37 19 37 20 21 20 21 20 21 22 38 22 38 22 39 22 39 23 41 23 41 24 42 24 42 19 43 19 43 18 43 18 43 25 44 25 44 25 45 25 45 24 46 24 46 23 46 23 46 72.9667 -51.2882 -165.807 156.8709 35.3016 -82.2317 -4.0989 179.2715 -82.0875 157.841 41.854 -2.3875 178.9625 60.3278 -176.112 -59.9731 -84.5346 39.0256 155.1645 -158.8444 24.6539 -14.5986 168.8997 54.2682 -68.6274 173.9665 -68.519 168.5855 51.1794 178.1294 55.2338 -62.1723 178.5657 -58.3941 60.4155 -60.2665 62.7737 -178.4167 55.5111 178.5513 -62.6391 -41.9896 139.4921 83.8834 -94.6349 -158.087 23.3946 83.1711 -96.9727 -156.0106 23.8456 -36.2047 143.6515 179.8137 -0.647 -0.0433 179.4961 -179.7914 0.6862 0.0656 -179.4568 -90.4595 88.9711 21.148 -159.4213 147.9877 -32.5817 -0.0602 179.8098 -179.6008 0.2692 0.0154 -179.7493 179.538 -0.2267 179.7489 0.0093 0.3188 -179.4207 -179.8577 -0.587 -0.4244 178.8463 0.1412 179.9528 -179.7286 0.0831 -0.1187 -179.9304 179.6458 -0.1659 -0.0748 179.8619 179.6656 -0.3976 0.2858 -179.6115 -178.9797 1.123 -0.0646 -179.9799 179.9987 0.0834 -0.0412 179.8743 179.8562 -0.2283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 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 46 46 46 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= 97607 LenC2= 16464 LenP2D= 50270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.90D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00169 0.00235 0.00334 0.00411 0.00607 0.00677 0.00878 0.00899 0.01163 0.01559 0.01562 0.01991 0.02018 0.02058 0.02073 0.02087 0.02091 0.02093 0.02101 0.02106 0.02107 0.02111 0.02113 0.02116 0.02117 0.02121 0.02129 0.02150 0.02255 0.03121 0.03990 0.04170 0.04631 0.04873 0.05305 0.05436 0.05680 0.06147 0.06497 0.06929 0.06975 0.07259 0.08431 0.09521 0.11423 0.11641 0.11879 0.12502 0.13854 0.13961 0.14093 0.15892 0.15975 0.15993 0.15998 0.15999 0.16000 0.16000 0.16002 0.16005 0.16011 0.16037 0.16199 0.18229 0.19438 0.20490 0.21951 0.22000 0.22002 0.22014 0.22126 0.22308 0.22718 0.23184 0.23473 0.23573 0.24241 0.24659 0.24719 0.24985 0.25300 0.26235 0.26346 0.26583 0.27900 0.29759 0.30474 0.30910 0.31298 0.32187 0.32317 0.32466 0.32663 0.32799 0.32989 0.33031 0.33085 0.33508 0.33616 0.34391 0.34710 0.34861 0.34896 0.34936 0.34937 0.34952 0.34955 0.34972 0.35059 0.35181 0.37232 0.41515 0.41629 0.41688 0.41820 0.42983 0.45016 0.45202 0.45382 0.45519 0.45611 0.45821 0.45960 0.46103 0.47206 0.47711 0.48515 0.49258 0.69951 0.89293 1.01675 RFO step: Lambda=-1.21870873D-08. 1 2 3 0.00233729 0.00000347 0.00000000 0.00000206 0.00000000 0.00000000 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 R47 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 3.58048 3.62943 2.65692 2.84424 2.65565 1.87964 2.35564 2.38590 2.77322 2.59594 1.93031 2.96231 2.90560 2.08574 2.08680 2.88026 2.09433 2.08689 2.08623 2.85198 2.08366 2.08381 2.68258 2.68146 2.86048 2.08094 2.08500 2.66923 2.07242 2.67036 2.07258 2.68052 2.68217 2.67376 2.07091 2.67273 2.07096 2.66980 2.07327 2.66968 2.07090 2.07085 2.67389 2.07079 2.67360 2.07056 2.07086 1.71215 2.01088 1.91681 2.11123 2.08213 2.08918 1.98305 1.85283 1.88997 1.92835 1.92654 1.87884 1.97294 1.94377 1.90693 1.92050 1.85266 1.86139 1.95914 1.87375 1.83164 1.94521 1.95682 1.89147 2.13567 1.96545 2.18176 1.91935 1.86862 1.87040 1.95041 1.94678 1.90492 2.10612 2.10485 2.07221 2.17993 1.91157 2.19166 1.94402 1.79096 1.88285 1.95723 1.95106 1.93026 2.10641 2.08212 2.09464 2.10694 2.08231 2.09393 2.10329 2.10082 2.07904 2.09666 2.09216 2.09437 2.09611 2.09226 2.09482 2.10386 2.08596 2.09336 2.10172 2.07833 2.10303 2.08805 2.09726 2.09787 2.09409 2.09391 2.09519 2.09597 2.09411 2.09310 2.09166 2.09732 2.09420 1.37548 -0.76800 -2.77802 -3.05171 1.10917 -0.93271 -0.12237 3.02610 -1.50384 2.68218 0.64354 -0.00936 -3.12565 1.20453 -2.90592 -0.85417 -1.97595 0.19678 2.24853 3.12543 -0.00923 0.02288 -3.11177 1.02690 -1.15846 3.11705 -1.09592 3.00190 0.99423 -3.10924 0.98859 -1.01909 -2.91831 -0.81570 1.30813 -0.83811 1.26450 -2.89486 1.23802 -2.94255 -0.81872 -0.15311 3.01458 2.04883 -1.06666 -2.23222 0.93547 1.49992 -1.63694 -2.71052 0.43579 -0.57274 2.57358 -3.14134 -0.00575 -0.00438 3.13120 3.14036 0.00054 0.00340 -3.13642 -1.51603 1.61580 0.48002 -2.67135 2.65931 -0.49205 0.00254 -3.14006 -3.13300 0.00758 -0.00058 3.14155 3.13923 -0.00182 3.12526 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3.58045 3.62942 2.65700 2.84418 2.65562 1.87963 2.35567 2.38592 2.77327 2.59593 1.93031 2.96234 2.90563 2.08575 2.08679 2.88023 2.09431 2.08688 2.08623 2.85204 2.08365 2.08382 2.68260 2.68144 2.86054 2.08093 2.08501 2.66921 2.07242 2.67039 2.07260 2.68052 2.68218 2.67379 2.07091 2.67272 2.07096 2.66982 2.07328 2.66969 2.07090 2.07085 2.67390 2.07080 2.67361 2.07057 2.07087 1.71221 2.01085 1.91682 2.11124 2.08213 2.08918 1.98305 1.85285 1.89002 1.92831 1.92652 1.87885 1.97291 1.94373 1.90695 1.92052 1.85268 1.86140 1.95916 1.87375 1.83165 1.94518 1.95684 1.89146 2.13570 1.96545 2.18173 1.91931 1.86876 1.87034 1.95040 1.94678 1.90491 2.10609 2.10487 2.07221 2.17991 1.91154 2.19171 1.94399 1.79097 1.88293 1.95719 1.95107 1.93024 2.10640 2.08211 2.09466 2.10694 2.08232 2.09392 2.10332 2.10079 2.07902 2.09666 2.09216 2.09436 2.09610 2.09226 2.09482 2.10387 2.08595 2.09336 2.10173 2.07833 2.10302 2.08805 2.09726 2.09787 2.09409 2.09391 2.09518 2.09598 2.09410 2.09310 2.09165 2.09733 2.09421 1.37499 -0.76846 -2.77847 -3.05184 1.10900 -0.93291 -0.12252 3.02591 -1.50385 2.68222 0.64356 -0.00935 -3.12568 1.20450 -2.90599 -0.85423 -1.97552 0.19718 2.24894 3.12598 -0.00872 0.02297 -3.11173 1.02650 -1.15880 3.11667 -1.09628 3.00161 0.99389 -3.10964 0.98825 -1.01947 -2.91890 -0.81630 1.30751 -0.83871 1.26389 -2.89549 1.23739 -2.94319 -0.81939 -0.15292 3.01472 2.04896 -1.06658 -2.23205 0.93559 1.49767 -1.63913 -2.71265 0.43374 -0.57489 2.57149 -3.14125 -0.00568 -0.00436 3.13121 3.14027 0.00041 0.00338 -3.13648 -1.51586 1.61591 0.48014 -2.67127 2.65939 -0.49202 0.00253 -3.14005 -3.13299 0.00761 -0.00057 3.14156 3.13928 -0.00178 3.12514 -0.01301 -0.00675 3.13828 -3.12255 0.00335 0.00936 3.13525 0.00034 3.14107 -3.14026 0.00047 -0.00132 3.14114 3.13974 -0.00099 0.00013 3.13866 3.13827 -0.00639 -0.00537 3.13209 -3.13103 0.00643 0.00396 -3.13988 -3.13457 0.00478 -0.00135 -3.14070 -3.13882 0.00502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.012934 0.002337 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.843892e-08 Optimization completed on the basis of negligible forces. -- 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 R47 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 9 11 13 14 10 40 10 13 8 13 31 8 9 26 27 10 28 29 30 12 32 33 15 16 17 34 35 18 36 19 37 20 21 22 38 22 39 23 41 24 42 43 25 44 25 45 46 1.8947 1.9206 1.406 1.5051 1.4053 0.9947 1.2466 1.2626 1.4675 1.3737 1.0215 1.5676 1.5376 1.1037 1.1043 1.5242 1.1083 1.1043 1.104 1.5092 1.1026 1.1027 1.4196 1.419 1.5137 1.1012 1.1033 1.4125 1.0967 1.4131 1.0968 1.4185 1.4193 1.4149 1.0959 1.4144 1.0959 1.4128 1.0971 1.4127 1.0959 1.0958 1.415 1.0958 1.4148 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 10 8 8 13 8 8 8 9 9 26 6 6 6 7 7 10 1 1 1 7 7 29 3 3 4 1 1 1 12 12 32 11 11 15 2 2 5 2 2 2 17 17 34 12 12 18 12 12 19 14 14 20 15 15 22 16 16 22 17 17 23 17 17 24 18 18 19 20 20 25 21 21 25 23 23 24 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 11 14 40 13 31 31 9 26 27 26 27 27 7 10 28 10 28 28 7 29 30 29 30 30 4 8 8 12 32 33 32 33 33 15 16 16 5 6 6 17 34 35 34 35 35 18 36 36 19 37 37 20 21 21 22 38 38 22 39 39 23 41 41 24 42 42 19 43 43 25 44 44 25 45 45 24 46 46 98.0991 115.2148 109.8251 120.9643 119.2973 119.7011 113.6205 106.1593 108.2874 110.4864 110.3828 107.6497 113.0413 111.37 109.2588 110.0366 106.1494 106.6497 112.2506 107.3578 104.9452 111.4524 112.1173 108.3733 122.3649 112.6118 125.0058 109.9707 107.064 107.1663 111.7503 111.5423 109.1439 120.672 120.5988 118.7286 124.901 109.5248 125.5729 111.3844 102.6146 107.8796 112.141 111.7877 110.5957 120.6882 119.297 120.0139 120.7189 119.3078 119.9733 120.5094 120.3683 119.12 120.1295 119.8721 119.9983 120.0981 119.8776 120.0243 120.5423 119.5165 119.9409 120.4197 119.0793 120.4948 119.6363 120.1644 120.1993 119.9823 119.9722 120.0453 120.0904 119.9834 119.9258 119.8433 120.1675 119.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 14 14 13 13 13 40 40 13 13 13 31 31 31 8 8 31 31 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 6 6 7 7 28 28 1 1 32 32 33 33 11 11 16 16 11 11 15 15 2 2 34 34 35 35 12 12 36 36 12 12 37 37 14 14 21 21 14 14 20 20 15 15 38 38 16 16 39 39 17 17 41 41 17 17 42 42 20 20 44 44 21 21 45 1 1 1 1 1 1 2 2 2 2 2 3 3 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 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 11 11 11 13 13 14 14 14 10 10 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 29 30 12 32 33 5 6 17 34 35 4 8 7 10 28 7 10 28 2 5 2 5 6 10 28 6 10 28 6 10 28 1 29 30 1 29 30 1 29 30 3 4 3 4 3 4 15 16 15 16 15 16 18 36 18 36 19 37 19 37 20 21 20 21 20 21 22 38 22 38 22 39 22 39 23 41 23 41 24 42 24 42 19 43 19 43 18 43 18 43 25 44 25 44 25 45 25 45 24 46 24 46 23 46 23 78.8093 -44.0029 -159.1689 -174.85 63.5509 -53.4406 -7.0111 173.3829 -86.1638 153.6774 36.8721 -0.5364 -179.0866 69.0145 -166.4972 -48.9406 -113.2138 11.2745 128.8311 179.074 -0.5287 1.3112 -178.2914 58.8373 -66.3748 178.594 -62.7917 171.9963 56.965 -178.1461 56.6418 -58.3894 -167.2068 -46.736 74.9504 -48.0203 72.4505 -165.8631 70.9336 -168.5956 -46.9092 -8.7725 172.7227 117.3895 -61.1153 -127.8968 53.5983 85.9393 -93.79 -155.3016 24.9691 -32.8157 147.455 -179.9854 -0.3297 -0.2511 179.4046 179.9295 0.0308 0.195 -179.7037 -86.8618 92.5784 27.5028 -153.057 152.3673 -28.1925 0.1456 -179.9124 -179.5077 0.4344 -0.0333 179.9977 179.8648 -0.1043 179.0642 -0.7395 -0.3829 179.8134 -178.9146 0.186 0.5333 179.6339 0.0204 179.9703 -179.9216 0.0283 -0.0761 179.974 179.8929 -0.057 0.0066 179.832 179.8095 -0.3651 -0.3079 179.456 -179.3957 0.3682 0.2243 -179.9029 -179.601 0.2718 -0.0743 -179.9473 -179.8383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:25,22,23,24,18,19,20,21,15,16,7,9,14,11,17,12,8,10,13,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:46SOOO1O1NCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s1;s11;s2s5s6;s2;s12;s12;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s7;s7;s8;s9;s9;s6;s11;s11;s14;s14;s15;s16;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.567369 0.000000 4.755502 4.615656 0.000000 5.504060 5.781300 2.241804 0.000000 5.232565 2.298251 4.926764 5.204624 0.000000 4.736213 2.252929 2.687396 3.530742 2.348847 0.000000 2.742881 4.120984 3.144763 3.328773 3.243563 2.541362 0.000000 4.168446 3.602281 2.397321 2.461054 2.875438 1.484298 1.543897 0.000000 1.816281 4.207649 3.077186 4.074108 4.077304 3.027683 1.519010 2.561594 0.000000 4.734562 4.678531 1.376734 1.203295 4.338771 2.450838 2.518182 1.527107 3.114787 0.000000 1.825020 5.213895 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2.724213 5.120200 7.469130 7.678744 5.643011 8.859838 9.036476 6.704124 5.468587 9.564767 7.489305 6.410128 7.361225 2.425011 2.520252 0.000000 2.428819 3.380145 3.266408 4.655744 3.757469 2.718605 2.190217 2.836247 1.106104 3.542263 2.951667 4.169223 3.068949 4.385604 5.304494 4.570928 4.119671 6.500104 5.918529 4.427887 4.261680 6.763538 4.843772 4.694460 4.968931 2.565106 3.112020 3.834222 0.000000 2.383273 4.801780 2.456887 3.686864 4.900526 3.375542 2.187279 2.845458 1.111546 2.812714 3.798542 4.879764 4.247343 5.990867 5.727464 5.456328 5.867465 6.899597 6.676965 6.185171 5.926432 7.317382 6.544496 6.302952 6.601673 3.113639 2.557815 3.889804 1.771785 0.000000 4.796444 2.355555 2.276745 3.751961 3.215043 1.029154 3.026700 2.142485 3.030422 2.599436 5.249573 6.596780 2.089739 3.815617 7.707710 6.984954 4.448981 8.963140 8.351632 5.047975 4.995590 9.250523 6.026992 5.983883 6.442117 3.514686 3.969757 3.001470 2.539443 3.140405 0.000000 2.452994 4.309867 5.714108 6.658002 4.119341 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0.75425 0.55201 0.83932 0.85248 0.93351 0.11957 0.12066 0.20912 1.17439 0.81415 0.75543 0.52036 0.89272 0.85806 0.87066 0.09547 0.18664 0.07842 1.17438 0.81413 0.75509 0.51310 0.84351 0.85229 0.92817 0.09271 0.12487 0.15090 1.17438 0.81408 0.75541 0.51796 0.85636 0.84940 0.91940 0.17642 0.10683 0.08625 1.17439 0.81410 0.75678 0.52361 0.85459 0.85900 0.90555 0.14251 0.19886 -0.00644 0.50861 0.21832 0.50648 0.24524 0.49723 0.21551 0.50937 0.22821 0.50592 0.20332 0.48220 0.16920 0.50602 0.20975 0.51030 0.22683 0.51343 0.26305 0.50893 0.24870 0.51914 0.23465 0.51896 0.23102 0.51952 0.25101 0.51998 0.24957 0.46621 0.14134 0.51903 0.23969 0.51123 0.20528 0.51970 0.24808 0.51917 0.24562 0.51822 0.23970 0.51748 0.23385 -1.2342 1.2871 2.5400 3.1035 -153.0775 -150.4581 -152.5377 5.5657 -8.8779 -9.1113 -1.0531 1.5663 -0.5132 5.5657 -8.8779 -9.1113 -68.4248 47.4396 20.1929 3.2794 47.5622 -5.8743 -15.6599 32.8664 113.1611 3.2772 -5436.3960 -7205.8557 -1149.2792 -622.9738 -487.0962 -592.5203 -1084.5847 -435.7393 -617.6240 -2091.6243 -1149.8085 -1294.5250 -186.1257 -65.0640 -268.9080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:25,22,23,24,18,19,20,21,15,16,7,9,14,11,17,12,8,10,13,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:46SOOO1O1NCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s1;s11;s2s5s6;s2;s12;s12;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s7;s7;s8;s9;s9;s6;s11;s11;s14;s14;s15;s16;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.945047 0.000000 5.530751 4.525550 0.000000 5.339991 5.908131 2.324715 0.000000 5.096373 2.366890 4.878494 5.277872 0.000000 4.725200 2.270436 2.608133 3.657005 2.345013 0.000000 2.856632 4.401366 3.518219 3.076820 3.212662 2.532145 0.000000 4.285171 3.664310 2.438254 2.461067 2.872602 1.467527 1.567588 0.000000 1.894711 4.705595 3.647383 3.725382 4.121839 3.073467 1.537580 2.598650 0.000000 4.933264 4.707845 1.405311 1.246553 4.345844 2.471201 2.533308 1.524171 3.120884 0.000000 1.920613 5.133922 6.235035 6.431352 4.339369 4.653225 3.484141 4.684841 2.881675 5.746893 0.000000 2.818941 6.417650 7.724667 7.775037 5.502598 6.120273 4.812262 6.105995 4.258748 7.180415 1.509205 0.000000 5.083084 1.405979 3.965188 4.866443 1.262563 1.373714 3.165990 2.472887 3.792499 3.755651 4.488739 5.827662 0.000000 6.678875 1.505105 6.022647 7.276873 2.792485 3.648909 5.442417 4.921900 5.762218 6.112890 5.476367 6.518549 2.458684 0.000000 3.575648 7.130939 8.484294 8.217256 5.796654 6.777101 5.237959 6.589991 5.030675 7.744613 2.545316 1.419560 6.386941 7.128191 0.000000 3.657745 7.209779 8.572467 8.823806 6.645843 7.096233 5.970075 7.214245 5.156134 8.191182 2.543878 1.418965 6.826761 7.239764 2.442338 0.000000 6.202089 2.493603 6.697156 7.911311 3.411003 4.335226 5.642593 5.514771 5.671549 6.759125 4.715645 5.549355 3.227865 1.513700 6.251393 6.080517 0.000000 4.789829 8.420475 9.880193 9.568667 7.105582 8.178933 6.627248 7.997044 6.378321 9.137542 3.844991 2.461095 7.739164 8.287758 1.412496 2.822652 7.298363 0.000000 4.851695 8.488462 9.956621 10.095347 7.815629 8.446370 7.221064 8.520071 6.478251 9.519945 3.844732 2.461470 8.107342 8.385212 2.823301 1.413091 7.153587 2.445694 0.000000 6.751098 3.318601 7.250026 8.722390 4.706571 5.177938 6.554539 6.443329 6.292907 7.529418 5.275697 6.020519 4.293388 2.546264 6.916835 6.243129 1.418470 7.867336 7.282536 0.000000 5.619772 3.368520 7.166328 8.017903 3.304171 4.701007 5.375971 5.592501 5.460208 6.974389 3.922138 4.510430 3.564724 2.545222 5.028593 5.139211 1.419342 6.008781 6.103048 2.446648 0.000000 5.326304 9.032674 10.549795 10.433522 8.019124 8.926884 7.506593 8.866979 7.005823 9.945804 4.356413 2.847209 8.511428 8.860712 2.450188 2.449845 7.705437 1.414894 1.414350 8.034239 6.491220 0.000000 6.768211 4.562603 8.155783 9.538994 5.643359 6.161497 7.143162 7.300405 6.678111 8.390987 5.160609 5.601641 5.348518 3.846157 6.554388 5.532305 2.458625 7.319883 6.420821 1.412799 2.827234 7.263510 0.000000 5.635683 4.597344 8.078719 8.896102 4.537313 5.763675 6.075819 6.558388 5.895902 7.893612 3.760703 3.928834 4.780776 3.844587 4.512336 4.243047 2.457822 5.267586 5.039870 2.825038 1.412734 5.504910 2.448714 0.000000 6.234652 5.088564 8.536378 9.618570 5.574358 6.416693 6.927503 7.351419 6.493038 8.556592 4.445678 4.576330 5.552237 4.354337 5.402564 4.481524 2.840734 6.038913 5.231328 2.448693 2.449838 5.965910 1.414960 1.414808 0.000000 2.948777 4.166013 4.395579 4.042600 2.551064 2.763464 1.103727 2.153742 2.184093 3.453431 3.013713 4.241124 2.883660 4.947004 4.510761 5.511143 5.054866 5.903630 6.700735 6.096224 4.589385 6.870039 6.648392 5.296775 6.295822 0.000000 3.150947 5.430491 3.947057 2.792246 4.038717 3.456309 1.104285 2.182462 2.183195 2.726577 4.136355 5.292018 4.137043 6.461282 5.524440 6.490527 6.691978 6.847467 7.649554 7.639188 6.336234 7.807809 8.194896 6.992207 7.899878 1.782344 0.000000 4.999929 3.997847 3.190088 2.724054 2.739776 2.110639 2.156859 1.108270 3.510835 2.125872 5.288559 6.613354 2.704449 5.102543 6.892433 7.828966 5.852799 8.272494 9.069221 6.936824 5.856272 9.268153 7.862303 6.924532 7.857115 2.406708 2.449775 0.000000 2.461292 3.959369 3.525215 4.250138 3.891358 2.682275 2.196752 2.774602 1.104333 3.375720 2.840264 4.310903 3.319645 5.021286 5.282831 5.053996 4.874437 6.627576 6.446951 5.354404 4.853284 7.128908 5.770382 5.304786 5.746219 2.627355 3.102332 3.784511 0.000000 2.426437 5.460561 3.380949 3.343338 5.052105 3.635380 2.204797 3.001546 1.103983 2.960640 3.814051 5.092628 4.602009 6.642620 5.880852 5.863804 6.620000 7.170407 7.156647 7.144528 6.508595 7.733359 7.529016 6.924524 7.424087 3.104706 2.477207 3.952666 1.790784 0.000000 5.171684 2.390305 2.151023 3.832639 3.240066 1.021476 3.247869 2.159661 3.431932 2.586994 5.182765 6.677113 2.078706 3.888036 7.478337 7.513249 4.586312 8.870548 8.900792 5.189195 5.184148 9.509422 6.202763 6.196057 6.649279 3.650125 4.144157 2.915397 2.848536 3.785672 0.000000 2.479392 4.693786 6.048256 6.636998 4.436908 4.490171 3.865570 4.816006 3.028871 5.808912 1.102626 2.174116 4.326169 5.036403 3.433883 2.691239 4.163528 4.610006 4.087048 4.486901 3.608948 4.873733 4.321554 3.396204 3.789045 3.534047 4.687958 5.550787 2.587032 3.902932 4.837664 0.000000 2.480902 4.524739 5.980400 6.089437 3.375135 4.088412 3.027364 4.118645 2.930787 5.373995 1.102705 2.171592 3.736361 4.810173 2.719967 3.406813 4.224294 4.104515 4.590002 5.052376 3.354780 4.871344 5.162137 3.512683 4.476346 2.276530 3.730113 4.551195 2.930882 3.995684 4.778665 1.797001 0.000000 7.636707 2.049849 6.439926 7.906481 3.762407 4.304665 6.354267 5.669416 6.625246 6.713959 6.471147 7.514887 3.274158 1.101185 8.178548 8.143617 2.181820 9.312777 9.283266 2.709058 3.430714 9.821086 4.103430 4.611812 4.881438 5.950889 7.377650 5.853495 5.812452 7.428713 4.336145 5.935404 5.866798 0.000000 6.932462 2.121880 6.384771 7.347686 2.426831 3.892530 5.485423 4.969463 6.064200 6.268705 5.718848 6.687198 2.559479 1.103334 7.084819 7.551233 2.179088 8.222745 8.629558 3.427664 2.703968 8.934538 4.608241 4.097674 4.876250 4.856378 6.410227 4.915240 5.487220 6.993959 4.345810 5.478224 4.888177 1.812386 0.000000 3.587806 6.852273 8.105927 7.642836 5.220677 6.353124 4.702706 6.032003 4.806747 7.234599 2.747419 2.177486 5.952449 6.899171 1.096677 3.435596 6.224484 2.178887 3.919954 7.084605 4.999840 3.443704 6.928110 4.770821 5.852855 3.885911 4.889539 6.188720 5.185062 5.689954 7.153834 3.766196 2.528384 7.985528 6.718072 0.000000 3.734808 6.995616 8.270223 8.764356 6.783568 6.944648 6.059141 7.190919 5.039304 8.062716 2.745520 2.177140 6.763547 7.099988 3.435861 1.096763 5.912794 3.919413 2.179057 5.864585 5.192543 3.443197 5.099218 4.305307 4.247173 5.738013 6.675327 7.925254 4.763569 5.661072 7.218424 2.469493 3.724123 7.919010 7.564708 4.340695 0.000000 5.560669 9.082838 10.545792 10.054843 7.562370 8.806507 7.167911 8.532900 7.099901 9.699927 4.720650 3.451213 8.324556 8.902707 2.176700 3.918523 7.991102 1.095876 3.439866 8.664011 6.643803 2.180215 8.172149 5.984399 6.864290 6.390707 7.278522 8.685419 7.437496 7.891483 9.568577 5.564705 4.811367 9.944995 8.716449 2.506895 5.015282 0.000000 5.654665 9.194319 10.672226 10.931474 8.718805 9.243908 8.123347 9.389234 7.258396 10.332455 4.719895 3.451446 8.925412 9.063265 3.919196 2.177317 7.754753 3.440153 1.095903 7.701570 6.794750 2.180027 6.695025 5.625034 5.562361 7.661223 8.581251 9.999396 7.149177 7.868638 9.617891 4.783021 5.536167 9.895625 9.389356 5.015844 2.506954 4.347514 0.000000 6.145163 5.470730 0.994660 2.412807 5.853463 3.600990 4.278559 3.303136 4.316879 1.977974 7.033539 8.501577 4.954436 6.973798 9.271688 9.307960 7.653819 10.652760 10.684816 8.144340 8.144118 11.300127 9.029182 9.026267 9.439183 5.235671 4.535083 3.966754 4.281266 3.826121 3.100489 6.850931 6.849030 7.335316 7.349794 8.903152 8.971574 11.319221 11.372194 0.000000 7.431736 3.373149 7.205079 8.897837 5.201354 5.349032 7.042512 6.724759 6.765100 7.667716 6.119043 6.973049 4.583589 2.749795 7.925293 7.170612 2.179263 8.913640 8.250156 1.097129 3.440572 9.063447 2.178749 3.922166 3.442647 6.707501 8.143580 7.243810 5.758793 7.518652 5.173528 5.269294 5.911152 2.496156 3.753848 8.070854 6.696826 9.726548 8.623205 8.045514 0.000000 5.503973 3.448136 7.042185 7.618987 2.653372 4.486566 4.951632 5.187532 5.317336 6.658442 3.910090 4.512988 3.279617 2.739451 4.770496 5.394198 2.174259 5.803899 6.328398 3.436253 1.095873 6.510251 3.923048 2.183582 3.445956 4.039137 5.819261 5.272886 4.896028 6.401109 5.151750 3.884954 3.091201 3.747957 2.484813 4.516134 5.624100 6.303373 7.144426 8.032552 4.340799 0.000000 6.368158 10.072548 11.640064 11.480938 9.039852 10.013114 8.569971 9.942547 8.081731 11.021295 5.452259 3.943056 9.569369 9.833142 3.443583 3.443678 8.642258 2.181974 2.181859 8.930761 7.405317 1.095847 8.081130 6.351600 6.748887 7.922078 8.829925 10.317198 8.218963 8.784372 10.601603 5.949584 5.947069 10.777547 9.881880 4.349424 4.349411 2.513449 2.513926 12.383257 9.968191 7.427775 0.000000 7.462640 5.365848 8.760371 10.281384 6.653572 6.959978 7.996891 8.134570 7.395093 9.121298 5.944670 6.324917 6.251655 4.722818 7.359148 6.048635 3.449798 8.043813 6.864771 2.177998 3.923036 7.824901 1.095815 3.442431 2.180729 7.583572 9.054488 8.764486 6.436311 8.161487 6.877499 5.020981 6.078778 4.804505 5.560294 7.826703 5.475881 8.939114 6.975736 9.580025 2.507838 5.018852 8.585798 0.000000 5.536155 5.416915 8.627540 9.195753 4.925472 6.322086 6.230756 6.917165 6.093556 8.290374 3.618953 3.410431 5.370873 4.721587 3.738008 3.759707 3.449452 4.333188 4.353320 3.920726 2.177960 4.614638 3.441538 1.095695 2.179209 5.365054 7.033138 7.220906 5.673394 7.140413 6.862752 3.530514 3.390147 5.565077 4.800498 4.048718 4.080321 4.986472 5.017666 9.569788 5.017852 2.516430 5.415765 4.347834 0.000000 6.581162 6.147596 9.379334 10.408872 6.547644 7.355674 7.649037 8.212813 7.092438 9.387426 4.806445 4.629489 6.557615 5.450168 5.445883 4.226289 3.936583 5.854302 4.740642 3.442649 3.442207 5.541178 2.182071 2.180018 1.095851 7.025629 8.572546 8.753536 6.394107 7.984919 7.579958 4.183873 5.017592 5.958457 5.952344 6.067011 3.975674 6.703896 4.895876 10.254883 4.349071 4.351654 6.212184 2.514320 2.509176 0.000000 0.2230081 0.1398444 0.0962927 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= 291 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 97607 LenC2= 16259 LenP2D= 49316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.09D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 288 288 288 288 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1488.37037443037 -1488.33890568656 0.031468743806 -1488.66615192518 -0.327246238620 -1488.64529902200 0.020852903176 -1488.83421124911 -0.188912227101 -1488.85383494200 -0.019623692890 -1488.85514580735 -0.001310865354 -1488.85554838720 -0.000402579851 -1488.85557606939 -0.000027682187 -1488.85547168350 0.000104385891 -1488.85547809568 -0.000006412182 -1488.85547519250 0.000002903182 -1488.85547952347 -0.000004330973 -1488.85547969994 -0.000000176471 -1488.85547970524 -0.000000005295 -1488.85547970548 -0.000000000247 -1488.85547970555 -0.000000000070 -1488.85547970560 -0.000000000043 -1488.85547971 18 1.483691638304e+03 -8.152558964522e+03 2.849454376937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. -4.85562316e-01 5.06392273e-01 9.99326348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028787433 -0.013017047 0.018216445 -0.003565858 -0.012141038 0.015055828 -0.008636884 0.005526595 0.030432287 0.025490326 -0.050864105 -0.042071557 0.013251223 0.022171973 -0.060118744 0.010757563 0.013743746 -0.002099097 0.000758801 0.002599261 -0.014370330 -0.014138621 -0.011389944 -0.020674253 -0.010931037 -0.013337546 0.007119258 -0.020043012 0.040026820 0.014904021 -0.016330618 0.010903490 -0.014757445 -0.007117417 0.005563498 -0.005918389 -0.006659441 -0.043503419 0.052620083 -0.012105599 0.001404610 0.001798566 0.000836411 -0.002431556 -0.004040606 -0.003351193 -0.001138310 0.002997867 -0.011400567 -0.003226090 -0.003570572 0.009961695 0.001994207 -0.004579147 -0.002802031 0.004783668 0.009018054 -0.003300395 -0.001036697 0.005483254 0.000123690 -0.001583708 -0.012104421 0.006543074 0.007139095 0.003190918 0.000244530 0.003726821 0.010416223 0.005853106 0.004010697 -0.007197248 0.007167391 0.009504330 0.001621024 -0.001030932 -0.003850031 0.004146768 -0.002689220 -0.000185542 0.003478665 0.004901259 0.000444230 0.017063163 0.000823490 0.001599885 -0.001483375 0.000524152 0.004830575 -0.003348423 -0.003151540 0.000750823 -0.004429963 0.004378963 -0.002145285 0.002734309 0.001731861 0.001059704 0.001083698 0.001022122 0.006563065 -0.003180960 0.001101637 0.001338179 0.001140847 0.000215198 -0.002790629 -0.004448263 -0.004194773 -0.001743924 0.001351540 0.004175113 0.001169668 -0.002149821 -0.001251584 0.002716029 0.004157986 0.000410039 0.001863721 -0.004484456 -0.003824500 -0.001806787 0.002911863 -0.001153586 0.000161897 0.000206031 0.003305748 0.003955243 0.001863232 0.000173904 0.002287306 0.004208911 0.002716456 0.001375519 -0.002830412 0.002423625 0.002977003 0.000636641 0.060118744 0.013003822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1488.88315710218 -1488.88314393947 0.000013162702 -1488.88330257767 -0.000158638195 -1488.88330828585 -0.000005708177 -1488.88330505211 0.000003233734 -1488.88330935170 -0.000004299586 -1488.88330954425 -0.000000192557 -1488.88330954929 -0.000000005037 -1488.88330954939 -0.000000000101 -1488.88330954952 -0.000000000132 -1488.88330954949 0.000000000037 -1488.88330955 11 1.482432927248e+03 -8.037199391616e+03 2.792692510364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 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 -88.070035 -18.837338 -18.801902 -18.789151 -18.751089 -14.038105 -10.061528 -10.049719 -9.979022 -9.959627 -9.926006 -9.923687 -9.920456 -9.918841 -9.913177 -9.913040 -9.912565 -9.912247 -9.909453 -9.908337 -9.907236 -9.906989 -9.906730 -9.905918 -9.905579 -7.670445 -5.693999 -5.689432 -5.679068 -1.041354 -1.008363 -0.961887 -0.928117 -0.868306 -0.782964 -0.779719 -0.746590 -0.721284 -0.704370 -0.687376 -0.679111 -0.674156 -0.644451 -0.631450 -0.607685 -0.570908 -0.556230 -0.551591 -0.546318 -0.533458 -0.529755 -0.515593 -0.508155 -0.472991 -0.461658 -0.458708 -0.449503 -0.432632 -0.423992 -0.422288 -0.416983 -0.415197 -0.410694 -0.407120 -0.397841 -0.390322 -0.383621 -0.378529 -0.373630 -0.372874 -0.368092 -0.365506 -0.360294 -0.351140 -0.346052 -0.333657 -0.329276 -0.321239 -0.314926 -0.312916 -0.311901 -0.300898 -0.298286 -0.298157 -0.297623 -0.270324 -0.257996 -0.252755 -0.237449 -0.231102 -0.230570 -0.227725 -0.226421 -0.218275 -0.182809 -0.073949 -0.053970 -0.047729 -0.042301 -0.037469 -0.014269 0.002976 0.016198 0.035916 0.051206 0.072208 0.080699 0.085999 0.093695 0.096671 0.098300 0.105053 0.108252 0.111783 0.119722 0.125494 0.129481 0.133012 0.135579 0.137926 0.139784 0.144490 0.151050 0.152775 0.156263 0.158086 0.161842 0.170028 0.175659 0.181277 0.184584 0.189529 0.200510 0.203739 0.209243 0.215631 0.221883 0.229631 0.235020 0.249832 0.251435 0.254802 0.264102 0.265805 0.269344 0.277522 0.282168 0.285232 0.291171 0.300430 0.303981 0.308721 0.312814 0.317291 0.320948 0.323326 0.335202 0.337214 0.342299 0.344280 0.346198 0.347444 0.355292 0.359344 0.363097 0.367287 0.373772 0.377586 0.379928 0.385770 0.396534 0.399325 0.401609 0.406168 0.408641 0.411417 0.416686 0.424442 0.429117 0.437093 0.439791 0.449162 0.450703 0.455059 0.457187 0.469810 0.483456 0.487457 0.495299 0.497822 0.505418 0.515278 0.527523 0.529178 0.541881 0.563186 0.578384 0.595823 0.600463 0.610010 0.611851 0.615717 0.617107 0.625836 0.636000 0.644442 0.651564 0.660449 0.662699 0.677196 0.680994 0.697389 0.706690 0.719453 0.731695 0.735927 0.744212 0.755384 0.765852 0.785433 0.793534 0.806314 0.817867 0.833368 0.837995 0.843433 0.864302 0.878444 0.896015 0.905235 0.910657 0.915534 0.933569 0.938118 0.949978 0.954441 0.979202 0.985310 0.998673 1.011038 1.020074 1.027901 1.037976 1.055412 1.074047 1.094048 1.101500 1.108596 1.121674 1.127394 1.152582 1.158300 1.170672 1.190561 1.215142 1.233999 1.238620 1.260630 1.294892 1.313538 1.340952 1.350932 1.376452 1.381452 1.464459 1.493630 1.514417 1.604305 1.677481 1.701900 1.741127 5.163723 5.173352 5.258228 7.426156 22.299218 22.314620 22.358158 22.395272 22.518529 22.525545 22.540672 22.550261 22.554021 22.590434 22.593056 22.621390 22.646011 22.650751 22.669069 22.671281 22.677958 22.773887 22.775320 31.489641 41.433248 41.514276 41.520378 41.547340 191.664820 121.096297 29.116174 29.116179 29.116831 29.117579 22.044918 15.956766 15.959043 15.958281 15.958018 15.957633 15.956234 15.955361 15.955793 15.956959 15.955129 15.955848 15.956243 15.955567 15.954737 15.956151 15.955641 15.956399 15.955159 15.955163 18.393539 17.453680 17.460636 17.474255 2.507358 2.404785 2.852807 2.748317 2.030155 1.500021 1.487524 1.570658 1.639082 1.608924 1.670772 1.607976 1.605725 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0.13993 -2.30353 -0.09730 -0.07815 0.15124 0.27989 -0.00463 -0.00885 -0.05025 -0.04322 -0.08268 0.01206 0.03708 -0.00220 0.09336 0.03523 -0.01516 -0.00589 -0.00281 -0.04538 -0.06206 0.00602 0.00460 0.05414 0.02047 -0.01790 0.00347 -0.05116 0.01157 0.00017 0.00208 -0.00466 0.01128 0.00419 -0.00864 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74108 1.22730 0.97836 1.00808 1.07485 0.87753 1.79524 1.78778 1.81115 0.21216 0.21297 0.20941 0.64912 0.55786 0.85658 0.55927 0.32786 0.94097 1.13241 0.85929 0.95049 0.89318 1.11194 1.07042 1.22973 0.30522 0.29910 0.43590 1.13235 0.85942 0.95137 0.88515 1.19386 1.12441 1.13225 0.43099 0.36239 0.37140 1.13255 0.85912 0.97954 0.85219 1.07575 1.14348 1.15307 0.32254 0.29582 0.39754 1.13250 0.85921 0.96915 0.86223 1.16166 1.18439 1.04144 0.39671 0.39500 0.30373 1.15907 0.83123 0.81760 0.71579 1.03691 1.02270 1.07761 0.26106 0.19808 0.29588 1.17431 0.81417 0.72659 0.62407 0.85327 0.92334 0.87871 0.10528 0.20134 0.05603 1.17433 0.81410 0.73380 0.60092 0.83030 0.83035 0.94692 0.02184 0.03549 0.15783 1.17433 0.81423 0.71242 0.80397 0.86727 0.88164 0.89085 0.18991 0.22208 0.15196 1.17468 0.81386 0.80883 0.25901 0.76164 0.90399 0.75539 0.11031 0.13185 0.13160 1.17432 0.81409 0.71172 0.87991 0.88384 0.81014 0.95379 0.15909 0.09640 0.32627 1.17441 0.81401 0.75556 0.38594 0.82720 0.84598 0.90595 0.01112 -0.02942 -0.18974 1.17451 0.81434 0.80098 0.13716 0.80319 0.84262 0.82616 0.09531 0.07967 0.11890 1.17441 0.81407 0.74273 0.71533 0.92802 0.71198 0.95152 0.19710 0.05438 0.18983 1.17441 0.81404 0.75372 0.55161 0.82515 0.86703 0.91373 0.15537 0.14644 0.17779 1.17441 0.81405 0.75436 0.54756 0.83396 0.85991 0.91169 0.20606 0.11135 0.17270 1.17439 0.81403 0.75793 0.37003 0.87237 0.83975 0.87604 -0.07614 0.01653 -0.10395 1.17442 0.81415 0.75622 0.51683 0.82916 0.85723 0.91628 0.17722 0.07305 0.10606 1.17442 0.81415 0.75606 0.51515 0.82278 0.86431 0.91570 0.12593 0.12992 0.10342 1.17441 0.81406 0.75444 0.54976 0.88585 0.84503 0.87463 0.22127 0.15673 0.10520 1.17441 0.81402 0.75510 0.56189 0.86518 0.83964 0.90097 0.11840 0.12737 0.22582 1.17443 0.81417 0.75561 0.53390 0.83285 0.87201 0.89567 0.19296 0.17426 -0.00540 1.17442 0.81416 0.75537 0.52379 0.86964 0.84093 0.89356 0.06469 0.11920 0.17426 1.17442 0.81412 0.75664 0.52470 0.88941 0.84007 0.87485 0.16576 0.12619 0.04533 1.17443 0.81416 0.75675 0.53593 0.86973 0.84928 0.87952 0.08229 0.19360 0.08684 0.51001 0.22054 0.50961 0.23656 0.50537 0.19950 0.50915 0.23095 0.51043 0.22408 0.47936 0.14996 0.51023 0.21985 0.51068 0.22085 0.51491 0.26224 0.50873 0.24753 0.51534 0.24414 0.51548 0.25069 0.51594 0.25745 0.51610 0.25756 0.46831 0.13725 0.51573 0.24970 0.51205 0.21827 0.51587 0.25559 0.51594 0.25648 0.51420 0.24571 0.51536 0.25091 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.172444 -0.287668 -0.443586 -0.211599 -0.306017 -0.415929 -0.357120 -0.145886 -0.708667 0.148831 -0.809567 0.498984 0.307177 -0.479351 -0.379302 -0.386052 0.459013 -0.220630 -0.221846 -0.381383 -0.382798 -0.240458 -0.230002 -0.211482 -0.242513 0.269449 0.253835 0.295134 0.259895 0.265487 0.370682 0.269917 0.268472 0.222845 0.243748 0.240520 0.233824 0.226612 0.226341 0.394446 0.234572 0.269675 0.228541 0.227586 0.240096 0.233731 0.00000 -1.11372525e+00 2.15412385e-01 7.97862405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8308 0.5475 2.0280 3.5250 -153.7983 -142.1278 -151.4330 15.7072 -7.1769 -4.0905 -4.6786 6.9919 -2.3133 15.7072 -7.1769 -4.0905 -124.8204 11.5135 7.2999 -44.9630 49.9849 -18.5029 -22.5128 26.8630 80.4190 -1.9742 -5849.1902 -7366.7929 -1197.8163 -488.2218 -450.8448 -9.1846 -804.4729 -374.9776 -465.9750 -2107.0073 -1126.4989 -1335.7399 -156.0274 -127.3276 -184.1327 0 -1488.8833095 4.397E-9 7.759E-6 -3.4784395,5.1983132,-1.7198737,11.6779011,-5.3358215,-3.0411742 C01 [X(C19H21N1O4S1)] -1.1137252 0.2154124 0.7978624 @ 0.000000169 -0.000003620 -0.000004310 -0.000010983 0.000017314 0.000008987 0.000004513 0.000003097 -0.000012412 0.000013858 -0.000012119 -0.000009638 0.000006630 0.000013776 -0.000020289 -0.000016664 0.000005966 0.000009904 0.000001667 0.000004418 -0.000006460 0.000012740 -0.000030118 -0.000014395 0.000010203 -0.000001568 0.000010737 -0.000021467 0.000025258 0.000016660 -0.000007751 -0.000009979 0.000004439 0.000005276 0.000013257 0.000008372 0.000009364 -0.000019694 0.000003473 0.000005075 -0.000026620 -0.000014110 0.000004845 -0.000001888 0.000001460 -0.000008606 -0.000003312 -0.000004406 -0.000007320 0.000003528 0.000014265 -0.000002147 -0.000007667 -0.000001850 0.000005033 0.000006991 0.000001609 -0.000000578 0.000000563 -0.000010546 0.000006305 -0.000001986 -0.000000833 0.000000689 0.000003413 0.000012164 0.000000396 0.000000943 0.000001317 -0.000001516 -0.000002774 -0.000003151 -0.000001265 0.000002251 0.000000064 0.000002195 0.000001445 0.000002604 0.000003273 0.000003222 0.000004074 0.000003885 0.000002381 0.000001706 -0.000000828 0.000000717 0.000000873 -0.000005666 -0.000000851 0.000002228 0.000000045 -0.000001245 0.000000885 -0.000000657 0.000002048 -0.000001094 -0.000002718 -0.000002244 -0.000002444 0.000003446 0.000001687 -0.000003090 -0.000003199 0.000003117 -0.000006292 0.000000407 0.000000616 0.000001330 -0.000004761 0.000001480 0.000004737 0.000001231 0.000001319 0.000001955 -0.000002576 0.000001031 0.000004562 -0.000000495 -0.000000595 -0.000000806 -0.000003574 0.000000151 -0.000002428 -0.000000035 0.000002559 -0.000003327 0.000000370 0.000000757 0.000004384 -0.000003099 0.000001521 -0.000001191 0.000003363 0.000000689 -0.000001054 0.000000929 0.000000764 0.000001337 338.2725999999997 AuxInfo=1/0/N:25,22,23,24,18,19,20,21,15,16,7,9,14,11,17,12,8,10,13,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:46SOOO1O1NCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s1;s11;s2s5s6;s2;s12;s12;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s7;s7;s8;s9;s9;s6;s11;s11;s14;s14;s15;s16;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000238656 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H21NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2725999999997 0 1 AuxInfo=1/0/N:25,22,23,24,18,19,20,21,15,16,7,9,14,11,17,12,8,10,13,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:46SOOO1O1NCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s1;s11;s2s5s6;s2;s12;s12;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s7;s7;s8;s9;s9;s6;s11;s11;s14;s14;s15;s16;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2559.inp" -scrdir="/scratch/" chk=000238656-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 000238656 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000052 0.071222 0.025561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.506934e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2273.1906669637 300 696 300 95 95 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:25,22,23,24,18,19,20,21,15,16,7,9,14,11,17,12,8,10,13,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:46SOOO1O1NCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s1;s11;s2s5s6;s2;s12;s12;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s7;s7;s8;s9;s9;s6;s11;s11;s14;s14;s15;s16;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.945047 0.000000 5.530751 4.525549 0.000000 5.339992 5.908131 2.324714 0.000000 5.096374 2.366890 4.878494 5.277873 0.000000 4.725201 2.270436 2.608134 3.657005 2.345013 0.000000 2.856633 4.401365 3.518219 3.076821 3.212662 2.532145 0.000000 4.285171 3.664310 2.438254 2.461067 2.872602 1.467527 1.567588 0.000000 1.894712 4.705595 3.647383 3.725382 4.121839 3.073466 1.537580 2.598650 0.000000 4.933265 4.707845 1.405311 1.246553 4.345844 2.471202 2.533309 1.524171 3.120884 0.000000 1.920613 5.133922 6.235036 6.431353 4.339369 4.653224 3.484142 4.684841 2.881676 5.746893 0.000000 2.818941 6.417649 7.724667 7.775037 5.502598 6.120272 4.812261 6.105994 4.258748 7.180414 1.509204 0.000000 5.083084 1.405979 3.965188 4.866443 1.262563 1.373714 3.165989 2.472886 3.792499 3.755651 4.488739 5.827662 0.000000 6.678875 1.505106 6.022647 7.276874 2.792485 3.648909 5.442416 4.921900 5.762218 6.112890 5.476367 6.518548 2.458685 0.000000 3.575648 7.130939 8.484294 8.217256 5.796655 6.777101 5.237959 6.589991 5.030675 7.744613 2.545315 1.419560 6.386941 7.128191 0.000000 3.657745 7.209778 8.572467 8.823806 6.645843 7.096233 5.970075 7.214245 5.156134 8.191182 2.543878 1.418966 6.826760 7.239764 2.442338 0.000000 6.202089 2.493603 6.697156 7.911312 3.411003 4.335226 5.642593 5.514771 5.671549 6.759125 4.715646 5.549355 3.227865 1.513699 6.251393 6.080517 0.000000 4.789829 8.420474 9.880193 9.568667 7.105582 8.178932 6.627248 7.997044 6.378322 9.137543 3.844991 2.461095 7.739164 8.287757 1.412496 2.822653 7.298363 0.000000 4.851696 8.488461 9.956621 10.095348 7.815629 8.446369 7.221064 8.520071 6.478252 9.519945 3.844732 2.461471 8.107342 8.385212 2.823300 1.413092 7.153587 2.445694 0.000000 6.751098 3.318601 7.250026 8.722390 4.706571 5.177937 6.554539 6.443328 6.292906 7.529417 5.275697 6.020518 4.293388 2.546264 6.916835 6.243128 1.418470 7.867335 7.282536 0.000000 5.619772 3.368519 7.166328 8.017903 3.304171 4.701007 5.375971 5.592501 5.460208 6.974389 3.922138 4.510430 3.564724 2.545221 5.028594 5.139211 1.419342 6.008781 6.103049 2.446648 0.000000 5.326303 9.032674 10.549795 10.433522 8.019124 8.926884 7.506593 8.866979 7.005824 9.945804 4.356413 2.847210 8.511428 8.860712 2.450188 2.449846 7.705437 1.414894 1.414350 8.034239 6.491220 0.000000 6.768211 4.562602 8.155782 9.538994 5.643358 6.161496 7.143161 7.300405 6.678110 8.390987 5.160609 5.601640 5.348517 3.846156 6.554387 5.532304 2.458624 7.319882 6.420821 1.412799 2.827233 7.263510 0.000000 5.635683 4.597344 8.078719 8.896102 4.537313 5.763675 6.075819 6.558388 5.895902 7.893612 3.760703 3.928834 4.780776 3.844587 4.512336 4.243047 2.457822 5.267586 5.039870 2.825037 1.412734 5.504910 2.448713 0.000000 6.234652 5.088564 8.536378 9.618571 5.574358 6.416693 6.927503 7.351419 6.493038 8.556593 4.445679 4.576330 5.552237 4.354336 5.402564 4.481524 2.840734 6.038913 5.231328 2.448693 2.449838 5.965910 1.414960 1.414809 0.000000 2.948777 4.166012 4.395578 4.042600 2.551065 2.763463 1.103727 2.153741 2.184093 3.453431 3.013713 4.241123 2.883660 4.947004 4.510761 5.511143 5.054866 5.903630 6.700735 6.096223 4.589385 6.870039 6.648391 5.296775 6.295823 0.000000 3.150947 5.430490 3.947056 2.792246 4.038717 3.456308 1.104285 2.182461 2.183195 2.726576 4.136355 5.292018 4.137042 6.461282 5.524440 6.490527 6.691978 6.847468 7.649554 7.639188 6.336234 7.807809 8.194895 6.992207 7.899878 1.782344 0.000000 4.999929 3.997846 3.190087 2.724055 2.739776 2.110639 2.156858 1.108270 3.510834 2.125872 5.288559 6.613354 2.704449 5.102543 6.892433 7.828966 5.852799 8.272494 9.069221 6.936824 5.856272 9.268153 7.862302 6.924532 7.857115 2.406708 2.449775 0.000000 2.461293 3.959369 3.525215 4.250138 3.891359 2.682274 2.196752 2.774602 1.104333 3.375720 2.840264 4.310903 3.319645 5.021286 5.282832 5.053996 4.874438 6.627576 6.446952 5.354403 4.853284 7.128909 5.770382 5.304787 5.746220 2.627356 3.102332 3.784511 0.000000 2.426438 5.460560 3.380949 3.343339 5.052106 3.635380 2.204798 3.001546 1.103982 2.960640 3.814051 5.092627 4.602008 6.642619 5.880852 5.863804 6.620000 7.170407 7.156648 7.144527 6.508595 7.733359 7.529015 6.924524 7.424087 3.104706 2.477207 3.952666 1.790784 0.000000 5.171685 2.390304 2.151023 3.832640 3.240066 1.021476 3.247869 2.159661 3.431932 2.586995 5.182766 6.677112 2.078706 3.888036 7.478337 7.513249 4.586311 8.870548 8.900792 5.189194 5.184148 9.509422 6.202762 6.196057 6.649279 3.650125 4.144157 2.915398 2.848536 3.785672 0.000000 2.479392 4.693786 6.048256 6.636999 4.436908 4.490171 3.865570 4.816006 3.028872 5.808912 1.102626 2.174115 4.326169 5.036403 3.433882 2.691238 4.163529 4.610005 4.087048 4.486900 3.608948 4.873733 4.321554 3.396204 3.789045 3.534048 4.687958 5.550787 2.587032 3.902932 4.837664 0.000000 2.480902 4.524739 5.980400 6.089438 3.375135 4.088411 3.027364 4.118644 2.930787 5.373995 1.102705 2.171591 3.736361 4.810173 2.719967 3.406813 4.224295 4.104515 4.590002 5.052376 3.354781 4.871344 5.162137 3.512683 4.476347 2.276530 3.730113 4.551195 2.930882 3.995684 4.778665 1.797001 0.000000 7.636707 2.049849 6.439926 7.906481 3.762406 4.304665 6.354267 5.669416 6.625246 6.713959 6.471147 7.514887 3.274158 1.101186 8.178549 8.143617 2.181820 9.312777 9.283266 2.709059 3.430714 9.821086 4.103430 4.611812 4.881439 5.950889 7.377650 5.853494 5.812452 7.428713 4.336145 5.935404 5.866798 0.000000 6.932463 2.121880 6.384770 7.347686 2.426830 3.892529 5.485423 4.969463 6.064200 6.268705 5.718848 6.687198 2.559479 1.103334 7.084820 7.551233 2.179088 8.222745 8.629558 3.427664 2.703968 8.934539 4.608240 4.097674 4.876251 4.856378 6.410227 4.915240 5.487221 6.993959 4.345810 5.478224 4.888178 1.812385 0.000000 3.587806 6.852273 8.105927 7.642837 5.220678 6.353124 4.702706 6.032004 4.806748 7.234600 2.747418 2.177486 5.952450 6.899171 1.096677 3.435596 6.224485 2.178886 3.919954 7.084605 4.999841 3.443703 6.928110 4.770821 5.852856 3.885911 4.889540 6.188721 5.185062 5.689954 7.153834 3.766197 2.528384 7.985528 6.718073 0.000000 3.734807 6.995615 8.270223 8.764356 6.783568 6.944647 6.059140 7.190919 5.039304 8.062716 2.745520 2.177140 6.763546 7.099987 3.435861 1.096762 5.912795 3.919412 2.179057 5.864585 5.192543 3.443197 5.099218 4.305307 4.247174 5.738012 6.675326 7.925254 4.763569 5.661071 7.218424 2.469493 3.724123 7.919010 7.564708 4.340695 0.000000 5.560669 9.082838 10.545791 10.054843 7.562370 8.806507 7.167910 8.532900 7.099901 9.699927 4.720650 3.451214 8.324556 8.902707 2.176700 3.918523 7.991102 1.095876 3.439866 8.664011 6.643804 2.180215 8.172148 5.984399 6.864290 6.390706 7.278522 8.685419 7.437496 7.891482 9.568577 5.564704 4.811367 9.944995 8.716449 2.506894 5.015281 0.000000 5.654665 9.194318 10.672226 10.931474 8.718805 9.243907 8.123347 9.389233 7.258397 10.332455 4.719895 3.451446 8.925411 9.063264 3.919196 2.177317 7.754753 3.440153 1.095903 7.701570 6.794750 2.180028 6.695025 5.625034 5.562361 7.661223 8.581251 9.999396 7.149177 7.868638 9.617890 4.783021 5.536167 9.895625 9.389356 5.015844 2.506953 4.347514 0.000000 6.145164 5.470730 0.994660 2.412807 5.853463 3.600990 4.278559 3.303136 4.316879 1.977974 7.033539 8.501576 4.954436 6.973799 9.271688 9.307960 7.653819 10.652760 10.684817 8.144340 8.144118 11.300127 9.029182 9.026267 9.439183 5.235671 4.535083 3.966754 4.281266 3.826121 3.100490 6.850932 6.849030 7.335315 7.349794 8.903152 8.971574 11.319220 11.372194 0.000000 7.431736 3.373149 7.205079 8.897838 5.201354 5.349031 7.042511 6.724759 6.765099 7.667715 6.119043 6.973048 4.583589 2.749795 7.925292 7.170611 2.179263 8.913639 8.250155 1.097129 3.440571 9.063447 2.178749 3.922166 3.442647 6.707501 8.143580 7.243810 5.758793 7.518652 5.173527 5.269294 5.911152 2.496157 3.753848 8.070854 6.696825 9.726548 8.623204 8.045514 0.000000 5.503973 3.448135 7.042184 7.618987 2.653371 4.486565 4.951632 5.187531 5.317336 6.658442 3.910090 4.512987 3.279617 2.739450 4.770497 5.394197 2.174259 5.803899 6.328398 3.436253 1.095873 6.510252 3.923047 2.183582 3.445957 4.039138 5.819261 5.272886 4.896028 6.401109 5.151750 3.884954 3.091201 3.747957 2.484813 4.516135 5.624100 6.303374 7.144425 8.032552 4.340798 0.000000 6.368158 10.072548 11.640064 11.480938 9.039852 10.013113 8.569971 9.942547 8.081732 11.021295 5.452259 3.943056 9.569369 9.833142 3.443583 3.443679 8.642258 2.181974 2.181859 8.930761 7.405318 1.095847 8.081130 6.351601 6.748887 7.922079 8.829925 10.317199 8.218964 8.784372 10.601603 5.949584 5.947069 10.777547 9.881881 4.349424 4.349411 2.513449 2.513927 12.383257 9.968191 7.427775 0.000000 7.462641 5.365848 8.760371 10.281384 6.653571 6.959977 7.996891 8.134570 7.395093 9.121298 5.944670 6.324916 6.251655 4.722817 7.359149 6.048635 3.449798 8.043812 6.864771 2.177998 3.923036 7.824902 1.095816 3.442431 2.180729 7.583572 9.054488 8.764486 6.436311 8.161487 6.877498 5.020981 6.078778 4.804505 5.560294 7.826703 5.475882 8.939114 6.975736 9.580025 2.507837 5.018851 8.585798 0.000000 5.536155 5.416915 8.627539 9.195754 4.925472 6.322085 6.230756 6.917164 6.093557 8.290374 3.618953 3.410431 5.370873 4.721586 3.738009 3.759707 3.449452 4.333188 4.353319 3.920725 2.177961 4.614638 3.441537 1.095694 2.179208 5.365054 7.033138 7.220906 5.673394 7.140413 6.862752 3.530513 3.390147 5.565077 4.800499 4.048718 4.080321 4.986472 5.017665 9.569788 5.017851 2.516430 5.415766 4.347834 0.000000 6.581162 6.147595 9.379334 10.408872 6.547644 7.355673 7.649037 8.212813 7.092438 9.387425 4.806445 4.629489 6.557614 5.450167 5.445883 4.226288 3.936583 5.854302 4.740641 3.442649 3.442207 5.541179 2.182071 2.180018 1.095851 7.025629 8.572546 8.753536 6.394107 7.984918 7.579957 4.183872 5.017592 5.958457 5.952344 6.067011 3.975674 6.703896 4.895876 10.254883 4.349070 4.351653 6.212185 2.514320 2.509176 0.000000 C19H21NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:25,22,23,24,18,19,20,21,15,16,7,9,14,11,17,12,8,10,13,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:46SOOO1O1NCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s1;s11;s2s5s6;s2;s12;s12;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s7;s7;s8;s9;s9;s6;s11;s11;s14;s14;s15;s16;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2230081 0.1398444 0.0962927 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= 97607 LenC2= 16259 LenP2D= 49316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.09D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 288 288 288 288 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1488.40014616861 -1488.26548033557 0.134665833033 -1488.66554042063 -0.400060085060 -1488.41819124344 0.247349177191 -1488.84582883584 -0.427637592397 -1488.87957139432 -0.033742558478 -1488.88246917018 -0.002897775867 -1488.88320857412 -0.000739403933 -1488.88326907037 -0.000060496254 -1488.88329168948 -0.000022619111 -1488.88329598315 -0.000004293669 -1488.88329628228 -0.000000299133 -1488.88329921766 -0.000002935377 -1488.88329962180 -0.000000404143 -1488.88329964416 -0.000000022353 -1488.88329964490 -0.000000000744 -1488.88329964498 -0.000000000076 -1488.88329964502 -0.000000000044 -1488.88329965 18 1.482432755430e+03 -8.037199093524e+03 2.792692371485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 730000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 5.07D+02 9.47D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.27D+02 3.73D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 5.80D-01 7.26D-02. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 2.23D-04 1.21D-03. 101 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.37D-08 1.16D-05. 11 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 3.10D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.33D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 667 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.500 -3.679 201.008 -4.190 -26.877 196.178 520.046 8.707 336.157 -11.305 -83.419 420.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7318S 2018-01-11T08:37:07.000+01:00 -88.07004 -18.83733 -18.80192 -18.78914 -18.75112 -14.03810 -10.06153 -10.04974 -9.97901 -9.95963 -9.92600 -9.92368 -9.92048 -9.91884 -9.91317 -9.91305 -9.91257 -9.91225 -9.90946 -9.90835 -9.90723 -9.90699 -9.90673 -9.90592 -9.90558 -7.67045 -5.69400 -5.68943 -5.67907 -1.04135 -1.00837 -0.96188 -0.92813 -0.86830 -0.78295 -0.77972 -0.74659 -0.72128 -0.70437 -0.68737 -0.67912 -0.67415 -0.64445 -0.63145 -0.60768 -0.57091 -0.55623 -0.55159 -0.54631 -0.53346 -0.52976 -0.51559 -0.50815 -0.47298 -0.46165 -0.45871 -0.44950 -0.43263 -0.42400 -0.42229 -0.41698 -0.41520 -0.41069 -0.40712 -0.39785 -0.39033 -0.38362 -0.37854 -0.37363 -0.37288 -0.36809 -0.36551 -0.36029 -0.35114 -0.34605 -0.33366 -0.32929 -0.32124 -0.31493 -0.31292 -0.31190 -0.30089 -0.29828 -0.29816 -0.29762 -0.27032 -0.25799 -0.25277 -0.23747 -0.23111 -0.23057 -0.22772 -0.22642 -0.21827 -0.18281 -0.07394 -0.05398 -0.04773 -0.04231 -0.03746 -0.01427 0.00299 0.01620 0.03592 0.05121 0.07219 0.08070 0.08598 0.09370 0.09667 0.09830 0.10504 0.10826 0.11179 0.11972 0.12549 0.12947 0.13301 0.13558 0.13793 0.13978 0.14448 0.15105 0.15277 0.15626 0.15808 0.16182 0.17003 0.17566 0.18126 0.18458 0.18954 0.20050 0.20373 0.20923 0.21562 0.22184 0.22963 0.23501 0.24982 0.25143 0.25481 0.26411 0.26581 0.26935 0.27747 0.28216 0.28521 0.29118 0.30043 0.30400 0.30872 0.31276 0.31728 0.32097 0.32334 0.33520 0.33717 0.34231 0.34428 0.34620 0.34741 0.35529 0.35931 0.36310 0.36727 0.37377 0.37757 0.37990 0.38577 0.39653 0.39930 0.40159 0.40615 0.40865 0.41133 0.41669 0.42445 0.42913 0.43711 0.43981 0.44914 0.45071 0.45506 0.45720 0.46976 0.48344 0.48739 0.49523 0.49784 0.50541 0.51527 0.52753 0.52913 0.54185 0.56319 0.57841 0.59583 0.60046 0.61002 0.61185 0.61570 0.61710 0.62585 0.63599 0.64443 0.65157 0.66046 0.66268 0.67720 0.68101 0.69740 0.70671 0.71947 0.73171 0.73594 0.74423 0.75540 0.76585 0.78546 0.79356 0.80631 0.81789 0.83340 0.83796 0.84342 0.86432 0.87846 0.89600 0.90524 0.91066 0.91554 0.93358 0.93812 0.94998 0.95446 0.97922 0.98531 0.99868 1.01104 1.02008 1.02787 1.03798 1.05544 1.07405 1.09404 1.10149 1.10858 1.12168 1.12737 1.15258 1.15829 1.17068 1.19056 1.21514 1.23401 1.23862 1.26064 1.29489 1.31353 1.34094 1.35092 1.37645 1.38145 1.46449 1.49364 1.51441 1.60431 1.67749 1.70187 1.74112 5.16374 5.17339 5.25824 7.42616 22.29921 22.31462 22.35815 22.39527 22.51853 22.52555 22.54068 22.55026 22.55402 22.59044 22.59306 22.62140 22.64602 22.65074 22.66907 22.67128 22.67796 22.77388 22.77532 31.48965 41.43325 41.51428 41.52036 41.54732 191.66482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.172456 -0.287622 -0.443581 -0.211619 -0.305857 -0.416044 -0.357467 -0.145615 -0.708503 0.148816 -0.809586 0.498965 0.306786 -0.478881 -0.379221 -0.386126 0.458661 -0.220642 -0.221819 -0.381257 -0.382908 -0.240388 -0.229956 -0.211553 -0.242497 0.269497 0.253906 0.295097 0.259865 0.265468 0.370659 0.269918 0.268503 0.222840 0.243664 0.240489 0.233817 0.226618 0.226330 0.394440 0.234567 0.269837 0.228507 0.227575 0.240117 0.233743 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 S O O O O N C C C C C C C C C C C C C C C C C C C 0.172456 -0.287622 -0.049141 -0.211619 -0.305857 -0.045385 0.165935 0.149482 -0.183170 0.148816 -0.271165 0.498965 0.306786 -0.012377 -0.138732 -0.152309 0.458661 0.005976 0.004511 -0.146689 -0.113071 -0.011881 -0.002380 0.028563 -0.008753 0.00000 1.92334675e-01 1.05886734e+00 -8.75104252e-01 3.09500111e+02 -3.67936334e+00 2.01008016e+02 -4.18997912e+00 -2.68767555e+01 1.96177944e+02 -9.6515 -2.0020 -0.0019 -0.0018 -0.0013 3.5531 7.9285 13.2407 18.6025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4226 13.1125 18.5402 19.7184 23.8644 37.1053 45.0404 53.7426 64.9291 76.9075 90.8528 98.0457 107.8764 151.4197 179.5649 194.9404 215.0469 237.4974 254.8185 266.6539 290.4518 317.7997 326.6018 349.4789 393.0576 402.9222 404.6109 450.0414 471.2594 491.4259 528.5501 557.6532 566.3456 601.0920 612.4158 616.9115 617.0591 619.8043 647.8636 654.7886 683.7660 701.3015 702.6275 705.6174 740.4243 753.7031 765.0499 776.8624 807.2002 815.3268 822.2539 852.2124 860.3740 876.5899 886.2153 896.3224 924.7017 936.4890 961.8858 976.6121 982.4890 987.9218 989.5032 990.5234 994.4206 995.6329 1004.1374 1026.5974 1027.7103 1056.6213 1070.6303 1076.0380 1090.5808 1124.0903 1134.0500 1172.2135 1174.0450 1177.4268 1187.5086 1189.9709 1199.4304 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