Gaussian 09 GINC-KIMIK2073 CBGUSER 000231725 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2403999999998 0 1 AuxInfo=1/0/N:21,20,13,11,12,9,10,14,8,17,18,16,15,19,4,5,7,6,2,3,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:41SO1O1NN2NNCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s4s8;s1s4s5;s1s6;s5s16;s2s7s17;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24621.inp" -scrdir="/scratch/" chk=000231725.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 20 20 20 21 21 21 15 16 18 19 14 15 35 15 17 16 19 20 18 19 21 9 10 14 22 11 23 24 12 25 26 13 27 28 13 29 30 31 32 33 34 17 18 36 37 38 39 40 41 1.8341 1.7494 1.2057 1.2159 1.4928 1.3956 1.0277 1.3104 1.4072 1.3735 1.4455 1.4809 1.4583 1.4126 1.4903 1.541 1.5417 1.5448 1.1201 1.5355 1.1067 1.1045 1.5348 1.1072 1.1059 1.5349 1.1074 1.1057 1.5347 1.106 1.1078 1.1058 1.1067 1.113 1.1159 1.3912 1.4625 1.1039 1.1041 1.1114 1.1044 1.1068 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 15 14 14 15 15 16 16 19 18 18 19 9 9 9 10 10 14 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 4 4 4 8 8 33 1 1 4 1 1 6 5 5 16 2 2 7 3 3 6 6 6 6 36 36 37 7 7 7 39 39 40 1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 15 35 35 17 19 20 20 19 21 21 10 14 22 14 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 8 33 34 33 34 34 4 5 5 6 17 17 16 18 18 7 17 17 6 7 7 36 37 38 37 38 38 39 40 41 40 41 41 88.6607 116.9432 112.3196 113.842 111.893 119.7014 121.2168 119.081 126.6465 117.6242 115.726 110.4164 111.4213 108.8746 109.4231 108.077 108.5459 110.8698 109.9714 110.4942 109.5571 109.4885 106.354 110.9226 109.8673 110.2319 109.5462 109.769 106.3992 111.2628 109.7863 109.8759 109.6902 109.979 106.1154 111.4114 109.7929 109.6875 110.0135 109.8117 105.9784 111.0788 109.9552 109.8215 109.9535 109.797 106.1138 114.0713 106.2645 108.6946 111.1395 109.8278 106.5098 115.1569 113.1843 131.2372 126.314 110.2988 123.3871 115.9392 121.9834 122.0666 118.0189 130.0329 111.948 119.5434 124.2095 116.2462 110.9037 110.9103 109.711 109.545 107.8335 107.8369 110.7074 109.6987 110.358 108.9794 108.6069 108.4405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 15 15 35 35 35 14 14 35 35 17 17 15 15 19 19 20 20 16 16 20 20 16 16 16 19 19 19 19 19 21 21 18 18 21 21 18 18 18 19 19 19 10 10 10 14 14 14 22 22 22 9 9 9 14 14 14 22 22 22 9 9 9 10 10 10 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 6 6 5 5 16 16 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 16 16 16 16 19 19 19 19 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 4 5 6 17 8 33 34 8 33 34 1 5 1 5 1 4 16 18 1 17 1 17 3 7 3 7 36 37 38 36 37 38 2 17 2 17 3 6 3 6 39 40 41 39 40 41 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 4 33 34 4 33 34 4 33 34 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 5 18 5 18 2 7 2 7 -173.4306 -0.0314 -178.9867 0.9138 78.2184 -158.9763 -44.6937 -56.1139 66.6914 -179.0261 171.3516 -0.5705 -54.988 133.0899 -0.8603 171.1866 1.651 -179.5164 179.961 0.0727 -0.3454 179.7663 179.8368 0.1426 0.1367 -179.5575 61.8559 -60.1017 -179.1271 -118.4487 119.5937 0.5683 179.2941 -0.5685 -1.3981 178.7393 -179.5379 0.1404 1.1429 -179.1788 144.9404 24.6329 -94.7877 -35.676 -155.9836 84.5958 56.7383 -64.5755 178.3171 178.5543 57.2405 -59.867 -61.7621 176.9241 59.8167 -56.5376 -177.8029 65.2534 -179.5259 59.2088 -57.7349 62.4487 -58.8166 -175.7603 68.2737 -51.8328 -169.4333 -169.3366 70.5569 -47.0436 -51.6046 -171.711 70.6885 -56.3806 65.2355 -178.4223 65.1768 -173.2072 -56.865 -178.5477 -56.9317 59.4105 56.0146 178.1427 -65.786 177.4686 -60.4033 55.668 -66.0468 56.0813 172.1526 55.4086 177.3492 -66.244 -66.2633 55.6772 172.084 177.3906 -60.6689 55.738 -55.262 -177.2035 66.405 -177.2625 60.796 -55.5956 66.4666 -55.4749 -171.8664 -1.6466 179.5219 178.2575 -0.574 2.16 -177.9984 -179.0789 0.7627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 12102 LenP2D= 37500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.32D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00112 0.00273 0.00452 0.00460 0.00496 0.00583 0.00625 0.00970 0.01126 0.01188 0.01286 0.01394 0.01678 0.01788 0.01827 0.01859 0.01945 0.02187 0.02758 0.03557 0.03644 0.03855 0.04065 0.04139 0.04148 0.04472 0.04597 0.04760 0.04797 0.04815 0.05267 0.05481 0.05533 0.05968 0.06415 0.07306 0.07367 0.07447 0.07674 0.08057 0.08073 0.08084 0.08115 0.08142 0.08319 0.08528 0.09683 0.12012 0.12080 0.12940 0.13985 0.15561 0.15772 0.15826 0.15987 0.16004 0.16009 0.16064 0.16312 0.17544 0.19266 0.20742 0.21529 0.22494 0.23679 0.24721 0.24937 0.24998 0.25016 0.25020 0.25171 0.25428 0.26108 0.27086 0.27181 0.27703 0.27896 0.28550 0.28757 0.28903 0.29230 0.29508 0.31590 0.32008 0.32309 0.32487 0.32829 0.32873 0.32894 0.32938 0.32958 0.32969 0.33011 0.33036 0.33050 0.33075 0.33125 0.33206 0.33237 0.33257 0.33294 0.33354 0.33773 0.34808 0.35376 0.36392 0.38326 0.41132 0.43388 0.44346 0.45092 0.46904 0.49448 0.61131 0.91831 0.99839 RFO step: Lambda=-2.08399975D-08. 1 2 0.00090172 0.00000030 0.00000034 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.60562 3.42076 2.38397 2.39017 2.79605 2.58640 1.92383 2.48236 2.64807 2.61559 2.69168 2.78882 2.74042 2.66101 2.80022 2.92765 2.92930 2.92678 2.09687 2.92534 2.10212 2.09493 2.92303 2.09343 2.10116 2.92319 2.09664 2.09282 2.92409 2.09239 2.09620 2.09233 2.09804 2.09329 2.08833 2.64056 2.76043 2.08731 2.08735 2.07868 2.08299 2.07765 2.08298 1.48812 2.11078 2.08444 2.08178 1.96240 2.09307 2.12239 2.06770 2.21805 2.05163 2.01350 1.93260 1.95990 1.89899 1.90920 1.88525 1.87554 1.95050 1.90091 1.92238 1.90268 1.91584 1.86957 1.95165 1.91349 1.90628 1.92011 1.90374 1.86653 1.94261 1.90459 1.92019 1.90536 1.92526 1.86399 1.94317 1.91952 1.90454 1.92470 1.90606 1.86399 1.93933 1.92311 1.90560 1.92367 1.90586 1.86461 1.99898 1.87342 1.87324 1.91839 1.90802 1.88838 2.07168 1.99318 2.21763 2.16378 1.95348 2.16590 2.02756 2.16082 2.09471 2.10825 2.20235 1.97258 2.12070 2.14043 2.02206 1.92666 1.92501 1.87446 1.91096 1.91275 1.91368 1.92086 1.87035 1.92087 1.93058 1.89102 1.93042 -3.10248 0.00203 -3.13243 0.00263 1.43398 -2.71417 -0.68766 -1.58748 0.54755 2.57406 3.10226 0.00306 -0.15928 3.02470 -0.00611 3.09472 0.00849 3.13492 3.13590 0.00163 -0.01396 3.13495 3.13832 -0.00256 0.00474 -3.13615 1.07328 -1.04081 -3.12545 -2.07647 2.09263 0.00799 -3.13917 0.00165 0.00188 -3.14049 -3.13997 0.00090 0.00215 -3.14015 2.10058 0.00036 -2.09967 -1.04150 3.14147 1.04144 0.95541 -1.14776 3.08987 3.09522 0.99205 -1.05350 -1.11402 3.06600 1.02045 -0.95447 -3.08893 1.15434 -3.12352 1.02521 -1.01470 1.12327 -1.01118 -3.05109 1.10677 -1.00364 -3.07394 -3.02343 1.14934 -0.92095 -0.98090 -3.09132 1.12158 -0.96709 1.13685 -3.10664 1.13504 -3.04420 -1.00451 -3.10531 -1.00136 1.03834 0.96426 3.10301 -1.14089 3.09491 -1.04952 0.98977 -1.14604 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-0.00014 -0.00013 -0.00017 -0.00007 -0.00007 -0.00008 -0.00014 -0.00014 -0.00014 -0.00015 -0.00015 -0.00015 0.00003 0.00002 0.00000 0.00004 0.00003 0.00001 0.00004 0.00003 0.00002 0.00009 -0.00004 0.00022 0.00010 -0.00023 -0.00030 -0.00010 -0.00016 3.60560 3.42082 2.38400 2.39024 2.79613 2.58641 1.92384 2.48236 2.64808 2.61556 2.69172 2.78882 2.74055 2.66089 2.80020 2.92765 2.92928 2.92679 2.09688 2.92532 2.10212 2.09494 2.92304 2.09343 2.10115 2.92321 2.09663 2.09281 2.92407 2.09238 2.09621 2.09232 2.09805 2.09327 2.08831 2.64056 2.76037 2.08731 2.08735 2.07868 2.08302 2.07763 2.08297 1.48810 2.11072 2.08446 2.08185 1.96239 2.09302 2.12244 2.06770 2.21802 2.05165 2.01351 1.93262 1.95986 1.89900 1.90926 1.88521 1.87553 1.95056 1.90086 1.92238 1.90269 1.91582 1.86957 1.95164 1.91346 1.90634 1.92009 1.90376 1.86651 1.94259 1.90464 1.92015 1.90539 1.92523 1.86399 1.94323 1.91950 1.90452 1.92469 1.90607 1.86399 1.93934 1.92311 1.90556 1.92366 1.90588 1.86462 1.99888 1.87340 1.87321 1.91843 1.90807 1.88845 2.07171 1.99321 2.21759 2.16375 1.95348 2.16594 2.02757 2.16082 2.09470 2.10820 2.20240 1.97258 2.12068 2.14041 2.02210 1.92667 1.92500 1.87444 1.91094 1.91279 1.91369 1.92092 1.87030 1.92085 1.93052 1.89100 1.93052 -3.10272 0.00214 -3.13266 0.00253 1.43433 -2.71385 -0.68729 -1.58739 0.54761 2.57417 3.10316 0.00355 -0.15812 3.02546 -0.00619 3.09503 0.00849 3.13505 3.13607 0.00166 -0.01361 3.13516 3.13829 -0.00263 0.00453 -3.13639 1.07331 -1.04075 -3.12538 -2.07625 2.09287 0.00824 -3.13910 0.00178 0.00188 -3.14042 -3.14002 0.00089 0.00216 -3.14010 2.09943 -0.00071 -2.10082 -1.04270 3.14035 1.04024 0.95536 -1.14783 3.08985 3.09524 0.99206 -1.05346 -1.11404 3.06596 1.02045 -0.95438 -3.08879 1.15449 -3.12344 1.02534 -1.01456 1.12335 -1.01105 -3.05095 1.10681 -1.00353 -3.07397 -3.02335 1.14950 -0.92094 -0.98084 -3.09118 1.12157 -0.96703 1.13698 -3.10650 1.13509 -3.04409 -1.00438 -3.10527 -1.00126 1.03845 0.96420 3.10295 -1.14098 3.09481 -1.04963 0.98963 -1.14618 0.99257 3.03183 0.96470 3.10201 -1.13846 -1.13886 0.99844 3.04116 3.10125 -1.04463 0.99808 -0.96348 -3.10047 1.13950 -3.09924 1.04695 -0.99627 1.14078 -0.99621 -3.03943 -0.00674 -3.13390 3.12844 0.00128 0.01203 -3.12880 3.13804 -0.00279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000007 0.003879 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.529199e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 20 20 20 21 21 21 15 16 18 19 14 15 35 15 17 16 19 20 18 19 21 9 10 14 22 11 23 24 12 25 26 13 27 28 13 29 30 31 32 33 34 17 18 36 37 38 39 40 41 1.908 1.8102 1.2615 1.2648 1.4796 1.3687 1.018 1.3136 1.4013 1.3841 1.4244 1.4758 1.4502 1.4081 1.4818 1.5492 1.5501 1.5488 1.1096 1.548 1.1124 1.1086 1.5468 1.1078 1.1119 1.5469 1.1095 1.1075 1.5474 1.1072 1.1093 1.1072 1.1102 1.1077 1.1051 1.3973 1.4608 1.1046 1.1046 1.1 1.1023 1.0994 1.1023 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 15 14 14 15 15 16 16 19 18 18 19 9 9 9 10 10 14 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 4 4 4 8 8 33 1 1 4 1 1 6 5 5 16 2 2 7 3 3 6 6 6 6 36 36 37 7 7 7 39 39 40 1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 15 35 35 17 19 20 20 19 21 21 10 14 22 14 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 8 33 34 33 34 34 4 5 5 6 17 17 16 18 18 7 17 17 6 7 7 36 37 38 37 38 38 39 40 41 40 41 41 85.2629 120.9388 119.4298 119.2771 112.4374 119.9238 121.6041 118.4705 127.0849 117.55 115.3651 110.7298 112.2938 108.8043 109.3888 108.0169 107.4606 111.7555 108.9139 110.1445 109.0157 109.7694 107.1187 111.8213 109.6346 109.2218 110.0143 109.076 106.9445 111.3035 109.1251 110.0186 109.1689 110.3094 106.7985 111.3357 109.9805 109.122 110.2772 109.2093 106.7989 111.1151 110.1859 109.1829 110.2183 109.1978 106.834 114.5332 107.3391 107.3288 109.9157 109.3216 108.196 118.6985 114.201 127.061 123.9757 111.9263 124.0969 116.1706 123.8056 120.0181 120.7936 126.1856 113.0207 121.5071 122.6375 115.8554 110.3897 110.2949 107.3986 109.4899 109.5927 109.6459 110.0571 107.1632 110.0576 110.6142 108.3477 110.6051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 15 15 35 35 35 14 14 35 35 17 17 15 15 19 19 20 20 16 16 20 20 16 16 16 19 19 19 19 19 21 21 18 18 21 21 18 18 18 19 19 19 10 10 10 14 14 14 22 22 22 9 9 9 14 14 14 22 22 22 9 9 9 10 10 10 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 6 6 5 5 16 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 15 15 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 16 16 16 16 19 19 19 19 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 4 5 6 17 8 33 34 8 33 34 1 5 1 5 1 4 16 18 1 17 1 17 3 7 3 7 36 37 38 36 37 38 2 17 2 17 3 6 3 6 39 40 41 39 40 41 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 4 33 34 4 33 34 4 33 34 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 5 18 5 18 2 7 2 -177.7591 0.1164 -179.4748 0.1507 82.1613 -155.5105 -39.4 -90.9557 31.3726 147.4831 177.7466 0.1751 -9.126 173.3024 -0.3501 177.3146 0.4867 179.6178 179.6736 0.0932 -0.7999 179.6197 179.8127 -0.1468 0.2714 -179.6881 61.4941 -59.6342 -179.0751 -118.9727 119.899 0.458 -179.8612 0.0946 0.1076 -179.9366 -179.9071 0.0518 0.1234 -179.9176 120.3541 0.0205 -120.3024 -59.6734 179.993 59.6701 54.7408 -65.7618 177.0368 177.3431 56.8405 -60.3609 -63.8287 175.6686 58.4672 -54.6873 -176.9825 66.1391 -178.9644 58.7404 -58.138 64.3588 -57.9364 -174.8148 63.4132 -57.5045 -176.1236 -173.23 65.8523 -52.7668 -56.2017 -177.1193 64.2616 -55.4104 65.1369 -177.9972 65.0328 -174.4199 -57.554 -177.9209 -57.3736 59.4922 55.2478 177.7891 -65.3683 177.3254 -60.1332 56.7094 -65.6634 56.878 173.7206 55.2775 177.7362 -65.2247 -65.2441 57.2147 174.2537 177.6967 -59.8445 57.1945 -55.2053 -177.6453 65.2881 -177.5756 59.9844 -57.0822 65.3595 -57.0805 -174.1471 -0.3912 -179.5573 179.2337 0.0676 0.7029 -179.2501 179.8022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2403999999998 AuxInfo=1/0/N:21,20,13,11,12,9,10,14,8,17,18,16,15,19,4,5,7,6,2,3,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:41SO1O1NN2NNCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s4s8;s1s4s5;s1s6;s5s16;s2s7s17;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.003473 0.000000 5.092647 4.612323 0.000000 2.736374 5.436959 7.360028 0.000000 2.640733 2.995909 5.472989 2.464927 0.000000 2.791533 4.125758 2.302433 5.182778 3.667332 0.000000 4.490245 2.287435 2.324937 6.037221 3.749602 2.427094 0.000000 4.937798 5.695047 8.811083 2.548795 3.427082 6.899757 7.036285 0.000000 5.453291 6.981230 9.684603 3.138110 4.548498 7.668935 8.106760 1.541013 0.000000 6.294339 6.132839 9.807784 3.870006 4.414505 8.051925 7.831333 1.541742 2.531653 0.000000 6.613764 7.519741 10.433557 4.539829 5.497611 8.572830 8.780722 2.533482 1.535532 2.960983 0.000000 7.324525 6.743575 10.551671 5.073932 5.389982 8.920137 8.530979 2.534282 2.959887 1.534798 2.530939 0.000000 7.676201 7.847480 11.278040 5.395293 6.156870 9.517014 9.420170 2.968889 2.534414 2.535878 1.534910 1.534697 0.000000 4.126432 5.581371 8.328307 1.492844 2.956072 6.297360 6.692337 1.544833 2.549536 2.519429 3.909820 3.890165 4.392204 0.000000 1.834089 4.273803 5.995180 1.395589 1.310415 3.872317 4.659632 3.226812 4.039279 4.495583 5.216378 5.578969 6.080973 2.462571 0.000000 1.749355 3.644082 3.534876 3.839126 2.372380 1.373511 2.751709 5.552171 6.354876 6.721644 7.321974 7.645260 8.237631 4.925613 2.504824 0.000000 2.585393 2.421013 4.072224 3.620042 1.407170 2.434132 2.420719 4.799120 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6.432668 5.799709 1.810284 0.000000 6.478302 3.548625 2.708799 7.965242 5.670109 4.060480 2.128643 8.694092 9.651370 9.472609 10.153967 9.985620 10.829370 8.545568 6.643031 4.694166 4.422878 3.236120 2.725297 5.103580 1.102268 7.734500 10.583123 9.305332 8.977254 10.412099 9.397289 10.967114 10.700716 9.208992 11.298820 11.707726 9.592380 8.098349 8.664732 5.638418 5.923648 4.841323 1.787434 1.810180 0.000000 0.5556682 0.1269831 0.1115648 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 12052 LenP2D= 37316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.42D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1311.22160840996 -1310.03312956043 1.188478849529 -1311.12596795844 -1.092838398008 -1311.67036079057 -0.544392832132 -1311.68098828681 -0.010627496242 -1311.76309001330 -0.082101726481 -1311.76624616604 -0.003156152740 -1311.76687860001 -0.000632433970 -1311.76713488377 -0.000256283767 -1311.76714850431 -0.000013620534 -1311.76731561655 -0.000167112244 -1311.76731804536 -0.000002428813 -1311.76731725876 0.000000786606 -1311.76731884475 -0.000001585989 -1311.76731894929 -0.000000104543 -1311.76731895449 -0.000000005197 -1311.76731895487 -0.000000000387 -1311.76731895484 0.000000000032 -1311.76731895489 -0.000000000047 -1311.76731895 19 1.306921218781e+03 -6.717628097724e+03 2.277789755950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. 9.95594375e-01 -1.62609307e+00 1.31231091e-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 16 8 8 7 7 7 7 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 -0.003543088 -0.038393409 -0.001951811 0.039010852 0.069725372 -0.004887128 -0.064734956 -0.001187645 0.014824093 0.001812907 0.016295314 0.008192500 0.001647979 0.007197507 -0.003483854 -0.005605023 -0.000266529 0.001918924 -0.008173415 -0.006168528 -0.000183251 -0.003803759 0.000588793 -0.003477200 -0.002088551 -0.000096167 0.001629547 -0.004229759 0.004396317 -0.000141331 0.003459624 -0.005432242 0.005923471 0.003902266 0.007530229 -0.001163565 0.004063692 0.002650262 0.004571117 -0.003345215 0.001928764 -0.008515291 0.006150265 -0.004043226 -0.003014835 -0.006366689 0.015341370 0.002947004 0.012131642 0.014723779 -0.002061547 -0.037706878 -0.063723949 0.005104340 0.056592901 -0.002709052 -0.013063235 -0.008520708 0.000985830 0.001845341 0.000145665 0.003087140 -0.003427274 0.003419989 -0.002292324 -0.005288998 0.001809856 0.000375082 -0.002589679 -0.002207994 -0.003074632 0.002126012 -0.001146062 -0.000397231 -0.000189804 0.002236359 -0.002321911 -0.001371456 -0.001441248 0.001160381 -0.000174913 0.000964893 -0.001086828 0.000842276 0.000963435 0.000982802 -0.000341054 -0.001224360 -0.001025686 0.000681334 0.000555371 0.000403514 0.001144535 0.000431004 -0.001277338 -0.002036265 0.000195295 0.001757633 0.003507181 -0.000678665 -0.006438043 0.005494471 -0.001430474 -0.004110440 -0.004747015 0.002188298 0.000297173 -0.000065096 0.002218558 0.000523764 -0.000829192 0.007693836 0.004077102 -0.001345087 0.002892137 -0.003807933 0.001026290 0.001910298 -0.005935920 0.001716353 -0.000150280 -0.000239095 0.000854094 0.069725372 0.013763225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1311.78575101629 -1311.78577675930 -0.000025743008 -1311.78577662821 0.000000131082 -1311.78577685342 -0.000000225207 -1311.78577688631 -0.000000032894 -1311.78577689041 -0.000000004092 -1311.78577689176 -0.000000001357 -1311.78577689184 -0.000000000074 -1311.78577689182 0.000000000017 -1311.78577689 9 1.306354353183e+03 -6.691057483572e+03 2.264884917005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.137901 -18.748240 -18.739921 -14.080329 -14.057952 -14.046345 -14.009385 -10.043154 -10.012809 -10.012475 -9.995789 -9.954050 -9.947254 -9.941374 -9.920799 -9.901415 -9.894199 -9.891101 -9.890905 -9.888800 -9.888530 -7.738897 -5.761093 -5.757077 -5.749316 -0.987170 -0.951096 -0.921917 -0.902299 -0.858913 -0.856572 -0.755936 -0.744846 -0.718571 -0.692613 -0.670408 -0.667005 -0.648145 -0.623722 -0.599556 -0.581479 -0.555106 -0.544319 -0.532451 -0.522408 -0.494313 -0.478050 -0.469253 -0.452245 -0.444935 -0.427894 -0.413580 -0.410832 -0.404954 -0.402908 -0.392477 -0.387760 -0.385433 -0.382410 -0.375942 -0.362801 -0.357077 -0.353118 -0.348665 -0.345809 -0.338708 -0.333424 -0.330814 -0.319634 -0.306784 -0.297895 -0.293225 -0.274098 -0.266768 -0.257663 -0.257496 -0.242683 -0.240753 -0.237786 -0.230639 -0.209402 -0.179699 -0.068862 -0.056832 -0.043091 -0.010904 0.001610 0.045287 0.062493 0.074449 0.086421 0.091333 0.091602 0.097565 0.101667 0.107764 0.109587 0.114958 0.124315 0.127062 0.134225 0.140900 0.146356 0.153285 0.158147 0.160033 0.165560 0.175638 0.179616 0.181077 0.184977 0.185450 0.190672 0.192861 0.198597 0.199117 0.202928 0.208410 0.214754 0.216346 0.222440 0.234442 0.236345 0.245406 0.247768 0.249822 0.258950 0.264609 0.272894 0.278832 0.283169 0.289300 0.297117 0.300756 0.307716 0.308903 0.314186 0.319480 0.329401 0.332571 0.341821 0.350617 0.358444 0.359630 0.366462 0.370255 0.374208 0.374966 0.390107 0.397050 0.401756 0.407748 0.415325 0.429105 0.437811 0.457271 0.458747 0.465540 0.476702 0.480273 0.483888 0.488982 0.493985 0.499485 0.515354 0.525154 0.530674 0.540794 0.546327 0.579402 0.595588 0.610686 0.613525 0.638452 0.642882 0.659037 0.674328 0.686699 0.705209 0.713927 0.736083 0.751132 0.764211 0.775040 0.784209 0.793390 0.817877 0.822117 0.834242 0.838387 0.857622 0.879277 0.889118 0.894383 0.916214 0.925922 0.932783 0.953368 0.959674 0.964661 0.986331 1.007145 1.012363 1.022805 1.030299 1.051549 1.056968 1.083139 1.102914 1.103978 1.111864 1.119450 1.137155 1.149668 1.156003 1.160408 1.180940 1.182206 1.189503 1.205434 1.215163 1.224094 1.269142 1.295905 1.351828 1.408303 1.418352 1.436104 1.446655 1.509449 1.552564 1.673832 1.711021 5.075913 5.111988 5.214736 7.467832 22.316673 22.399597 22.445832 22.460281 22.538619 22.561819 22.568205 22.587780 22.604877 22.635016 22.669976 22.686526 22.690712 22.694247 31.463225 31.484915 31.502752 31.551047 41.547443 41.565020 191.738269 121.095902 29.117555 29.117287 22.045266 22.045479 22.046008 22.045416 15.958568 15.956444 15.956119 15.953746 15.952931 15.956896 15.958175 15.957000 15.958278 15.957917 15.958396 15.957802 15.958788 15.958092 18.392903 17.454502 17.459866 17.472269 2.209309 2.523062 1.951044 2.146464 2.135378 2.000300 1.335990 2.171739 1.706448 1.462740 1.731626 1.423065 1.700582 1.645242 1.774839 1.757481 1.595222 1.430628 1.455867 1.568821 1.097460 1.583808 1.576139 1.127654 1.698503 0.951464 1.656320 1.105493 1.708060 1.201382 1.048777 1.635813 1.116283 1.073539 2.077906 1.694130 1.237019 1.358343 1.608932 1.420242 1.931257 1.389065 1.157860 1.322575 1.446328 1.119513 1.165518 1.143164 1.400665 1.764422 1.345301 1.881926 2.130982 2.177939 2.056343 2.464514 1.885084 2.003011 2.034192 2.169704 2.171998 2.629958 1.461517 1.901757 2.196120 1.181322 1.320181 1.407191 1.335807 0.949528 1.689768 1.088391 1.132059 1.260324 0.920085 1.433072 1.592127 2.067101 1.505522 1.679946 0.963353 1.349052 1.720324 1.280938 0.920638 1.443388 1.421165 1.391320 1.391050 1.515524 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74108 1.22728 0.97877 1.00617 1.09326 0.83573 1.79111 1.79607 1.80738 0.21165 0.21086 0.20952 0.60829 0.67348 0.81265 0.37892 0.51979 0.86385 1.13253 0.85915 0.97581 0.86112 1.24894 1.07431 1.04909 0.41147 0.24355 0.38297 1.13252 0.85919 0.97197 0.86104 1.01972 1.29500 1.06696 0.23598 0.43816 0.39188 1.15907 0.83125 0.81630 0.70895 0.96042 0.98186 1.18617 0.09511 0.11977 0.43483 1.15965 0.83041 0.87826 0.72929 0.97794 1.02999 0.94853 0.08928 0.05983 0.28220 1.15914 0.83109 0.82117 0.70933 0.97165 0.97158 1.15477 0.06008 0.09084 0.38307 1.15926 0.83098 0.82787 0.71732 0.98152 0.95792 1.12820 0.10508 0.10084 0.41445 1.17433 0.81412 0.72507 0.54314 0.88285 0.86597 0.86755 0.06785 0.00388 0.04203 1.17431 0.81422 0.72211 0.63240 0.89103 0.88087 0.88162 0.15016 0.16920 0.11951 1.17430 0.81421 0.72114 0.64021 0.88788 0.88674 0.88152 0.14307 0.14399 0.13813 1.17430 0.81425 0.72296 0.62799 0.88621 0.88777 0.87811 0.13226 0.13001 0.14664 1.17430 0.81425 0.72243 0.62958 0.89328 0.88427 0.87560 0.14825 0.14236 0.12096 1.17431 0.81428 0.72369 0.62144 0.88084 0.86800 0.90235 0.14962 0.08850 0.16162 1.17435 0.81414 0.73217 0.68329 0.84600 0.86911 0.91041 0.14757 0.17499 0.14298 1.17450 0.81410 0.77199 0.45139 0.85069 0.83697 0.83689 0.05411 0.16440 0.22156 1.17433 0.81399 0.74342 0.58169 0.84188 0.88679 0.85809 0.03837 0.04312 0.25440 1.17422 0.81407 0.75485 0.34161 0.84804 0.90038 0.88699 0.06333 -0.18527 0.21520 1.17450 0.81396 0.78796 0.22879 0.82529 0.90180 0.77076 0.08077 0.08108 0.16395 1.17442 0.81438 0.78638 0.15180 0.86114 0.83960 0.80988 0.04999 0.14366 0.15542 1.17423 0.81435 0.73425 0.72053 0.95320 0.78205 0.96120 0.19811 0.09182 0.20154 1.17424 0.81435 0.73556 0.70279 0.91242 0.82148 0.95839 0.14802 0.12039 0.21239 0.51350 0.23456 0.51274 0.30792 0.51559 0.28477 0.51421 0.27295 0.51289 0.30467 0.51302 0.28920 0.51504 0.28768 0.51502 0.28576 0.51304 0.28458 0.51519 0.28226 0.51338 0.30022 0.51385 0.26581 0.51003 0.23481 0.49553 0.19376 0.50892 0.24582 0.50886 0.24606 0.50102 0.21270 0.50861 0.24234 0.50328 0.22478 0.50865 0.24266 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O N N N N 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 0.234130 -0.238954 -0.272420 -0.293731 0.014624 -0.152723 -0.223433 0.013215 -0.435430 -0.431182 -0.400507 -0.405295 -0.384644 -0.495003 -0.176596 -0.236088 0.186583 0.171143 0.213328 -0.631299 -0.600023 0.251931 0.179333 0.199639 0.212841 0.182449 0.197777 0.197279 0.199227 0.202375 0.202552 0.186408 0.220337 0.255156 0.310706 0.245266 0.245084 0.286276 0.249045 0.271941 0.248684 0.00000 1.34555157e+00 -1.99299631e+00 -2.02392516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4201 -5.0657 -0.5144 6.1337 -132.9134 -127.7665 -131.9371 0.4126 -0.7236 3.6967 -2.0410 3.1058 -1.0648 0.4126 -0.7236 3.6967 103.3094 23.5245 2.3632 -31.1731 15.1720 -33.7922 -2.1896 23.1585 2.9081 4.5145 -10915.5946 -2001.6182 -674.0324 -146.4802 110.0367 -102.9974 -68.1367 -28.0109 -90.5879 -1810.0237 -1800.7428 -439.7339 -2.0741 -52.2202 -48.6956 0 -1311.7857769 7.246E-9 1.791E-5 -1.517455,2.3090873,-0.7916322,0.3067951,-0.5379569,2.7484429 C01 [X(C14H20N4O2S1)] 1.3455516 -1.9929963 -0.2023925 @ 0.000019772 -0.000011059 0.000003156 0.000004945 0.000035240 -0.000004452 -0.000064355 -0.000006805 0.000024346 -0.000016160 -0.000024202 0.000008372 -0.000002410 0.000007397 -0.000002737 0.000022362 -0.000030476 -0.000009612 -0.000061377 -0.000027640 0.000012075 0.000005486 -0.000010159 -0.000000474 0.000001640 0.000010443 -0.000002342 0.000001042 -0.000004877 -0.000003727 -0.000005793 0.000003660 0.000001983 0.000002885 -0.000005404 -0.000001241 0.000003524 0.000013539 -0.000006356 0.000031682 0.000029982 -0.000015146 -0.000021589 -0.000004937 -0.000000820 -0.000037179 0.000029123 0.000022105 0.000006207 0.000007763 -0.000002463 0.000030527 -0.000061679 -0.000001534 0.000095612 0.000059407 -0.000024456 -0.000004232 -0.000008721 0.000017703 0.000003569 0.000000809 0.000004740 -0.000002448 0.000004726 -0.000001198 -0.000001580 0.000001974 -0.000000553 0.000001088 0.000000915 0.000003607 -0.000002123 0.000000272 -0.000005866 -0.000004085 0.000004014 -0.000003849 0.000003536 0.000003507 -0.000002115 0.000002531 0.000005541 -0.000004025 -0.000001600 0.000001394 -0.000007888 -0.000001364 0.000004753 -0.000007463 -0.000001297 0.000005265 -0.000007375 -0.000000221 0.000000567 -0.000003613 -0.000009288 -0.000006976 0.000003707 -0.000007581 -0.000007500 0.000004969 0.000007337 -0.000007287 -0.000000394 0.000004032 -0.000000023 0.000006411 0.000003389 -0.000002866 0.000008538 0.000000696 0.000001393 0.000005615 -0.000005197 -0.000001373 -0.000002525 0.000000152 -0.000007670 -0.000003736 -0.000002132 -0.000002033 -0.000001370 288.2403999999998 AuxInfo=1/0/N:21,20,13,11,12,9,10,14,8,17,18,16,15,19,4,5,7,6,2,3,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:41SO1O1NN2NNCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s4s8;s1s4s5;s1s6;s5s16;s2s7s17;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000231725 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H20N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2403999999998 0 1 AuxInfo=1/0/N:21,20,13,11,12,9,10,14,8,17,18,16,15,19,4,5,7,6,2,3,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:41SO1O1NN2NNCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s4s8;s1s4s5;s1s6;s5s16;s2s7s17;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25545.inp" -scrdir="/scratch/" chk=000231725-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000459 0.000113 0.091782 0.027019 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.002113e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1808.0324407830 258 596 258 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2403999999998 AuxInfo=1/0/N:21,20,13,11,12,9,10,14,8,17,18,16,15,19,4,5,7,6,2,3,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:41SO1O1NN2NNCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s4s8;s1s4s5;s1s6;s5s16;s2s7s17;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.094454 0.000000 5.174778 4.705235 0.000000 2.832270 5.356302 7.426528 0.000000 2.724150 2.988833 5.538621 2.401219 0.000000 2.827173 4.166026 2.347693 5.214836 3.683657 0.000000 4.534976 2.359585 2.346014 6.009445 3.758618 2.400232 0.000000 5.034913 5.692335 8.882989 2.547745 3.499251 6.935449 7.064174 0.000000 5.429077 6.946453 9.655553 3.115563 4.568939 7.601242 8.057120 1.549248 0.000000 6.445181 6.220573 9.964957 3.876736 4.549971 8.162705 7.955218 1.550116 2.550120 0.000000 6.632084 7.569590 10.443707 4.555097 5.604049 8.546548 8.796918 2.564052 1.548022 2.983349 0.000000 7.487497 6.910314 10.731702 5.106181 5.589239 9.050705 8.704808 2.564759 2.983864 1.546802 2.551812 0.000000 7.754536 7.975438 11.377327 5.409134 6.312868 9.567788 9.527133 2.999686 2.555229 2.555106 1.546886 1.547364 0.000000 4.234604 5.504477 8.400857 1.479606 2.929365 6.336888 6.682746 1.548786 2.572819 2.528957 3.947665 3.918811 4.423187 0.000000 1.908011 4.274575 6.067950 1.368662 1.313609 3.896678 4.667932 3.301572 4.045145 4.608726 5.290744 5.733730 6.189314 2.478860 0.000000 1.810189 3.660768 3.590870 3.854840 2.375571 1.384112 2.729768 5.589144 6.298855 6.827898 7.317066 7.778160 8.300247 4.952909 2.519289 0.000000 2.668021 2.429258 4.143855 3.583721 1.401296 2.456974 2.427681 4.832629 5.804943 5.878908 6.742306 6.806993 7.526889 4.314599 2.257064 1.397325 0.000000 4.065728 1.261540 3.704977 4.899858 2.524918 2.906451 1.450171 5.731290 6.835387 6.541245 7.591941 7.329191 8.220679 5.383685 3.642566 2.475601 1.460759 0.000000 4.139146 3.680308 1.264825 6.212496 4.274419 1.424376 1.408144 7.635713 8.450247 8.711798 9.273530 9.513682 10.177032 7.146510 4.846961 2.431371 2.879032 2.559017 0.000000 3.178554 5.641629 2.797478 5.936430 4.865159 1.475781 3.754334 7.892358 8.357271 9.228942 9.345399 10.133616 10.496374 7.228613 4.753637 2.496915 3.804716 4.382216 2.492170 0.000000 6.016771 2.790886 2.738805 7.360031 5.020188 3.737079 1.481810 8.170861 9.237511 8.899943 9.854610 9.540051 10.467563 7.889836 6.050515 4.211045 3.793787 2.507302 2.442615 4.934742 0.000000 4.726248 4.852942 8.086783 2.752733 2.939426 6.273200 6.226282 1.109615 2.177073 2.167512 2.827031 2.820727 3.390223 2.159001 3.034219 4.989490 4.141337 4.914147 6.857274 7.316555 7.278482 0.000000 5.944141 7.775365 10.461590 3.435826 5.262913 8.324175 8.892610 2.180561 1.112396 2.828575 2.180816 3.393875 2.831365 2.783542 4.601605 6.994367 6.557574 7.654888 9.247354 9.008781 10.109590 3.091387 0.000000 4.696389 6.895189 9.077688 2.801139 4.343800 6.961953 7.689183 2.193651 1.108591 3.513932 2.187750 3.989134 3.513629 2.829278 3.621435 5.716854 5.444799 6.592016 7.915005 7.580985 8.948903 2.506234 1.786725 0.000000 6.523279 5.577840 9.622705 4.107499 4.299438 7.964872 7.496332 2.187260 3.508851 1.107795 3.985484 2.189233 3.514663 2.752754 4.621710 6.664774 5.568824 6.051127 8.376023 9.137421 8.335096 2.483129 3.838072 4.353445 0.000000 6.921936 7.104433 10.758680 4.166799 5.245389 8.860396 8.795212 2.184956 2.836374 1.111888 3.401732 2.180155 2.837235 2.742966 5.124616 7.493558 6.625195 7.380951 9.495962 9.855408 9.787311 3.086617 2.661079 3.848737 1.783669 0.000000 6.444412 7.026925 9.825249 4.723039 5.336043 8.067380 8.197604 2.842510 2.180085 3.393789 1.109491 2.830022 2.179657 4.281061 5.183081 6.921909 6.325640 7.058432 8.696306 8.906053 9.187221 2.654012 3.093589 2.497201 4.215275 4.081225 0.000000 7.147615 8.544164 11.126448 5.204554 6.463009 9.181466 9.620203 3.521746 2.190119 3.989045 1.107470 3.514542 2.192844 4.755230 6.002088 7.989820 7.558137 8.480238 9.989377 9.852033 10.719424 3.835533 2.501356 2.523613 5.034853 4.229515 1.779799 0.000000 8.468549 7.530190 11.585675 6.014404 6.440970 9.972927 9.476536 3.521807 3.988196 2.188385 3.513940 1.107243 2.192683 4.713205 6.660523 8.702223 7.656703 8.076156 10.368427 11.103784 10.222502 3.827450 4.218688 5.036904 2.529286 2.495889 3.840394 4.359120 0.000000 7.357617 6.281426 10.144938 5.279200 5.321711 8.622746 8.096210 2.845021 3.396878 2.178805 2.831613 1.109262 2.180431 4.255032 5.654280 7.428855 6.399187 6.764736 8.964070 9.764259 8.836214 2.649171 4.076956 4.223260 2.495056 3.092120 2.658038 3.841725 1.779436 0.000000 8.619136 8.582150 12.003617 6.414358 7.153545 10.294876 10.155319 4.004877 3.515979 3.515788 2.191070 2.191904 1.107211 5.480295 7.105414 9.080241 8.290479 8.885498 10.836474 11.233372 11.015194 4.216275 3.840396 4.354375 4.356086 3.845286 2.501554 2.534918 2.536141 2.502152 0.000000 8.198412 8.741751 12.127925 5.669732 6.887260 10.217306 10.293101 3.409362 2.834304 2.835287 2.180393 2.181006 1.110237 4.606750 6.633154 8.905101 8.177498 8.959929 10.906395 11.094424 11.286918 4.072172 2.657270 3.841315 3.845202 2.665229 3.092687 2.504030 2.503378 3.093278 1.780599 0.000000 4.890586 6.529944 9.325266 2.095999 3.940210 7.198666 7.679502 2.189657 2.802626 2.816713 4.229067 4.237462 4.581829 1.107723 3.327547 5.823775 5.296638 6.403159 8.083265 7.982732 8.904180 3.083893 2.553302 3.156815 3.172792 2.571660 4.803524 4.897346 4.908213 4.812624 5.685155 4.494390 0.000000 4.468022 4.856510 8.110718 2.093924 2.647981 6.202838 6.241734 2.180040 3.519364 2.698242 4.737414 4.163182 4.994930 1.105096 2.624753 4.849717 4.003244 4.885183 6.852541 7.232742 7.350184 2.509955 3.774867 3.846810 2.455276 2.987996 4.964964 5.648664 4.813205 4.398052 6.013259 5.227610 1.792430 0.000000 2.898021 6.273315 7.886209 1.018046 3.286694 5.584648 6.701138 3.113317 3.212403 4.479705 4.698311 5.641331 5.693154 2.169313 2.066993 4.302000 4.314925 5.708156 6.726567 6.075018 8.106564 3.457964 3.339737 2.685895 4.878451 4.618469 4.971514 5.150086 6.570231 5.906708 6.697105 5.842724 2.374700 2.967828 0.000000 3.099932 6.123390 3.544349 5.863724 5.057619 2.129278 4.388639 7.745501 8.016781 9.163499 8.931189 9.974708 10.183799 7.211024 4.780145 2.825559 4.153721 4.880175 3.216415 1.104555 5.600075 7.171692 8.683651 7.148644 9.197620 9.795025 8.470311 9.337065 10.994842 9.608550 10.877671 10.789208 7.953279 7.374226 5.882395 0.000000 3.084300 6.116681 3.556075 5.834937 5.045156 2.128108 4.388459 8.024016 8.491698 9.358365 9.615043 10.389361 10.750386 7.172254 4.765681 2.811855 4.140057 4.873083 3.221079 1.104578 5.603847 7.581682 9.026062 7.722085 9.267806 9.878534 9.293854 10.109062 11.342502 10.126290 11.561880 11.254327 7.809692 7.171072 5.886699 1.803956 0.000000 4.266578 6.049372 2.260463 6.989202 5.736911 2.087759 3.892824 8.868695 9.370300 10.168487 10.300939 11.033271 11.437105 8.241270 5.764388 3.371496 4.544660 4.828293 2.491962 1.099993 4.808433 8.232456 10.057929 8.604119 10.024466 10.835383 9.800133 10.818462 11.988952 10.599488 12.136944 12.077580 9.024706 8.184477 7.164217 1.801355 1.801964 0.000000 6.481346 3.550186 2.707324 7.960824 5.674669 4.061301 2.128640 8.959520 10.063779 9.679304 10.772820 10.415528 11.378045 8.531669 6.647763 4.694319 4.422487 3.236438 2.725315 5.101804 1.102273 8.130512 10.881902 9.765499 9.068374 10.510246 10.156049 11.642936 11.074289 9.761722 11.971697 12.153487 9.493630 7.934342 8.683488 5.917122 5.644631 4.834222 0.000000 6.424111 2.237764 3.815072 7.353272 4.954663 4.488938 2.089512 7.868665 9.035846 8.425988 9.578912 9.006944 10.042836 7.678449 6.126256 4.675957 3.935012 2.488135 3.346841 5.807224 1.099444 6.968507 9.911925 8.875945 7.775292 9.333499 8.916139 10.505890 9.603619 8.273511 10.557490 10.872536 8.701470 7.051379 8.189090 6.431776 6.432668 5.799710 1.810283 0.000000 6.478303 3.548625 2.708800 7.965242 5.670109 4.060480 2.128644 8.694092 9.651371 9.472610 10.153967 9.985620 10.829371 8.545568 6.643031 4.694166 4.422879 3.236120 2.725297 5.103580 1.102268 7.734500 10.583123 9.305332 8.977254 10.412099 9.397289 10.967114 10.700716 9.208993 11.298820 11.707727 9.592380 8.098349 8.664732 5.638418 5.923648 4.841324 1.787434 1.810180 0.000000 C14H20N4O2S 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 0 288.2403999999998 AuxInfo=1/0/N:21,20,13,11,12,9,10,14,8,17,18,16,15,19,4,5,7,6,2,3,1/E:(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:41SO1O1NN2NNCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s4s8;s1s4s5;s1s6;s5s16;s2s7s17;s3s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5556682 0.1269831 0.1115648 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= 14535 NPrTT= 72890 LenC2= 12052 LenP2D= 37316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.42D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1311.22039188300 -1311.13958082456 0.080811058439 -1311.21049090623 -0.070910081668 -1308.39535750088 2.815133405355 -1311.53515149310 -3.139793992222 -1311.55219067585 -0.017039182754 -1311.65916303167 -0.106972355822 -1311.77993775624 -0.120774724572 -1311.78288197652 -0.002944220280 -1311.78502508819 -0.002143111667 -1311.78526236708 -0.000237278884 -1311.78529725814 -0.000034891065 -1311.78530330358 -0.000006045435 -1311.78571703936 -0.000413735787 -1311.78571923359 -0.000002194224 -1311.78571649615 0.000002737441 -1311.78572188326 -0.000005387111 -1311.78572213702 -0.000000253759 -1311.78572214843 -0.000000011413 -1311.78572214975 -0.000000001316 -1311.78572214981 -0.000000000065 -1311.78572214986 -0.000000000046 -1311.78572214988 -0.000000000023 -1311.78572215 23 1.306354640845e+03 -6.691058082148e+03 2.264885278370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652512 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= 710000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.28D+02 1.22D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.03D+02 3.45D+00. 123 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.42D+00 1.30D-01. 123 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 8.63D-04 2.89D-03. 77 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.37D-07 3.64D-05. 14 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.19D-11 3.71D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.93D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 585 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.642 -6.748 212.504 -23.669 -6.956 132.273 482.349 6.892 462.917 -77.224 -30.094 222.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4734.300S 2017-12-21T04:19:13.000+01:00 -88.13790 -18.74823 -18.73992 -14.08033 -14.05794 -14.04633 -14.00938 -10.04315 -10.01280 -10.01247 -9.99577 -9.95404 -9.94725 -9.94138 -9.92080 -9.90143 -9.89420 -9.89109 -9.89091 -9.88881 -9.88853 -7.73890 -5.76109 -5.75708 -5.74932 -0.98716 -0.95109 -0.92191 -0.90229 -0.85891 -0.85657 -0.75593 -0.74484 -0.71856 -0.69261 -0.67041 -0.66701 -0.64814 -0.62372 -0.59955 -0.58147 -0.55510 -0.54432 -0.53245 -0.52240 -0.49432 -0.47804 -0.46925 -0.45224 -0.44493 -0.42788 -0.41358 -0.41083 -0.40495 -0.40291 -0.39248 -0.38776 -0.38543 -0.38241 -0.37594 -0.36280 -0.35707 -0.35312 -0.34866 -0.34581 -0.33871 -0.33342 -0.33082 -0.31963 -0.30678 -0.29790 -0.29323 -0.27410 -0.26677 -0.25766 -0.25750 -0.24268 -0.24075 -0.23778 -0.23063 -0.20940 -0.17969 -0.06886 -0.05683 -0.04309 -0.01090 0.00162 0.04529 0.06251 0.07446 0.08642 0.09134 0.09161 0.09758 0.10167 0.10777 0.10959 0.11496 0.12431 0.12707 0.13423 0.14091 0.14636 0.15328 0.15814 0.16010 0.16556 0.17566 0.17962 0.18110 0.18498 0.18545 0.19066 0.19286 0.19865 0.19913 0.20293 0.20841 0.21476 0.21635 0.22244 0.23445 0.23639 0.24542 0.24782 0.24983 0.25896 0.26462 0.27290 0.27883 0.28319 0.28931 0.29713 0.30076 0.30779 0.30900 0.31419 0.31948 0.32941 0.33260 0.34181 0.35062 0.35843 0.35963 0.36646 0.37025 0.37423 0.37496 0.39009 0.39705 0.40176 0.40774 0.41533 0.42909 0.43782 0.45725 0.45876 0.46556 0.47669 0.48029 0.48389 0.48904 0.49398 0.49950 0.51536 0.52514 0.53068 0.54080 0.54633 0.57939 0.59560 0.61069 0.61350 0.63846 0.64289 0.65906 0.67435 0.68672 0.70521 0.71394 0.73610 0.75109 0.76425 0.77506 0.78421 0.79338 0.81789 0.82214 0.83424 0.83840 0.85763 0.87928 0.88914 0.89439 0.91622 0.92592 0.93280 0.95337 0.95971 0.96467 0.98634 1.00714 1.01239 1.02281 1.03031 1.05157 1.05694 1.08314 1.10290 1.10396 1.11187 1.11947 1.13716 1.14968 1.15600 1.16041 1.18093 1.18220 1.18949 1.20543 1.21517 1.22410 1.26915 1.29592 1.35183 1.40834 1.41840 1.43612 1.44666 1.50944 1.55258 1.67384 1.71101 5.07593 5.11200 5.21474 7.46783 22.31669 22.39960 22.44583 22.46028 22.53862 22.56182 22.56820 22.58779 22.60488 22.63501 22.66998 22.68653 22.69071 22.69426 31.46323 31.48493 31.50276 31.55105 41.54745 41.56502 191.73827 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O N N N N 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 0.234190 -0.238967 -0.272435 -0.293707 0.014748 -0.152773 -0.223414 0.012644 -0.435141 -0.431001 -0.400433 -0.405168 -0.384874 -0.494887 -0.176733 -0.235926 0.186361 0.171200 0.213344 -0.631112 -0.600068 0.252066 0.179287 0.199592 0.212822 0.182404 0.197759 0.197278 0.199188 0.202341 0.202602 0.186468 0.220323 0.255159 0.310705 0.245209 0.245036 0.286223 0.249046 0.271962 0.248683 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 S O O N N N N C C C C C C C C C C C C C C 0.234190 -0.238967 -0.272435 0.016998 0.014748 -0.152773 -0.223414 0.264710 -0.056262 -0.035775 -0.005396 -0.003639 0.004196 -0.019405 -0.176733 -0.235926 0.186361 0.171200 0.213344 0.145355 0.169623 0.00000 1.29444632e+00 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