Gaussian 09 GINC-KIMIK2065 CBGUSER 000278405 EM64L-G09RevD.01 25-Mar-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 278.1594999999998 0 1 AuxInfo=1/0/N:14,16,15,21,18,10,12,19,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s10;s3s12;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13013.inp" -scrdir="/scratch/" chk=000278405.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 000278405 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 19 21 12 13 11 32 15 34 16 35 13 17 18 18 19 17 21 20 21 20 37 38 11 12 14 22 13 23 15 24 25 16 26 27 28 29 30 31 19 33 20 36 1.4572 1.4321 1.4181 0.9844 1.4294 0.9797 1.4425 0.9761 1.4724 1.4039 1.4401 1.3331 1.4069 1.3716 1.3612 1.3821 1.3701 1.3689 1.0078 1.0083 1.5473 1.5452 1.528 1.1249 1.5593 1.1137 1.5423 1.1089 1.1223 1.5305 1.1159 1.1108 1.1033 1.1084 1.1044 1.1047 1.4393 1.0887 1.4272 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 15 16 13 13 17 18 17 20 20 20 37 11 11 11 12 12 14 2 2 2 10 10 13 1 1 1 10 10 15 1 1 1 5 5 11 10 10 10 16 16 26 3 3 3 12 12 28 4 4 4 14 14 30 5 5 7 5 5 6 6 6 17 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 32 34 35 17 18 18 19 21 21 37 38 38 12 14 22 14 22 22 10 13 23 13 23 23 10 15 24 15 24 24 5 11 25 11 25 25 16 26 27 26 27 27 12 28 29 28 29 29 14 30 31 30 31 31 7 19 19 6 33 33 17 20 20 9 19 19 8 36 36 111.5313 111.7361 110.663 110.244 125.301 128.505 105.7682 105.8436 113.4432 118.7579 120.792 120.3028 118.8968 105.3214 112.8226 109.0268 111.8382 109.1553 108.5801 112.0153 109.6414 102.3909 105.5238 114.2733 113.1004 107.9553 103.7426 105.4267 113.4414 113.3264 112.0565 108.08 107.0078 105.3819 112.0184 109.5132 114.4126 112.1204 111.4932 110.5793 109.1025 108.5418 104.7012 110.5554 110.6504 103.5982 111.7037 111.2755 108.7594 103.5004 109.1644 109.0165 112.7901 112.3772 109.7375 129.6756 105.7597 124.5469 112.4431 121.0014 126.5464 110.163 132.921 116.9159 118.5473 118.8366 122.6157 127.4982 116.7665 115.7353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 32 32 32 34 34 34 35 35 35 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 37 37 38 38 12 12 12 14 14 14 22 22 22 11 11 11 14 14 14 22 22 22 11 11 11 12 12 12 22 22 22 2 2 2 10 10 10 23 23 23 1 1 1 10 10 10 24 24 24 10 10 10 26 26 26 27 27 27 5 5 7 7 6 6 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 12 12 12 13 13 13 11 11 11 15 15 15 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 10 15 24 5 11 25 10 13 23 12 28 29 14 30 31 1 11 25 1 11 25 7 19 7 19 6 33 6 33 5 33 17 20 5 19 8 36 9 19 7 36 8 19 8 19 2 13 23 2 13 23 2 13 23 1 15 24 1 15 24 1 15 24 16 26 27 16 26 27 16 26 27 1 5 25 1 5 25 1 5 25 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 6 20 6 20 8 9 8 9 9.1743 129.8217 -112.2398 104.8554 -15.9599 -138.1285 -52.0566 64.7404 -174.9331 -73.6694 50.6215 167.0289 177.6118 57.2688 -62.5952 103.2398 -139.1196 -11.0733 -68.1821 49.4585 177.5047 7.0549 -174.449 -179.9115 -1.4154 174.2474 -6.7818 1.5142 -179.5149 -0.9053 -179.8073 -0.0403 179.8763 178.6455 0.4028 -0.155 179.8217 -179.6519 0.1396 -0.1108 179.9122 -0.5098 179.7071 -179.4491 0.7677 108.7023 -10.547 -135.4333 -129.0385 111.7122 -13.1741 -8.3217 -127.5709 107.5427 1.5671 -112.8073 117.9426 -121.325 124.3006 -4.9495 118.5036 4.1293 -125.1209 70.106 -52.5585 -168.6103 -171.3727 65.9627 -50.089 -50.8655 -173.5301 70.4182 -104.6218 137.099 11.7025 16.1899 -102.0893 132.5142 141.8043 23.5251 -101.8713 -157.4649 78.8495 -42.9154 -40.596 -164.2817 73.9534 89.2966 -34.389 -156.1539 -176.8005 -58.9561 65.7328 -52.7915 65.0528 -170.2583 60.7511 178.5955 -56.7156 0.9567 -178.9748 179.5514 -0.3801 -179.8288 -0.0463 0.0834 179.8659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11169 LenP2D= 35783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.48D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00282 0.00360 0.00393 0.00487 0.00617 0.00999 0.01134 0.01253 0.01417 0.01673 0.01685 0.01840 0.01928 0.01966 0.02096 0.02102 0.02128 0.02141 0.02876 0.03189 0.03523 0.03588 0.03936 0.04266 0.04524 0.04754 0.04842 0.05021 0.05204 0.05430 0.05490 0.05663 0.05792 0.06189 0.06418 0.06888 0.07998 0.08366 0.08451 0.10933 0.11066 0.11766 0.12271 0.13432 0.13462 0.13914 0.15307 0.15893 0.15992 0.16003 0.16005 0.16056 0.16147 0.16487 0.17093 0.19441 0.20367 0.21513 0.21927 0.22361 0.23233 0.23780 0.24742 0.24965 0.24991 0.25002 0.25354 0.26524 0.27176 0.27674 0.28919 0.29444 0.29909 0.31151 0.31515 0.32232 0.32315 0.32510 0.32742 0.32871 0.33138 0.33202 0.33226 0.33266 0.33427 0.35020 0.35126 0.36213 0.36970 0.38068 0.39778 0.40290 0.41788 0.41921 0.42804 0.44933 0.46265 0.46341 0.46830 0.49230 0.50414 0.50532 0.51183 0.51447 0.51813 0.52153 0.55845 RFO step: Lambda=-1.00848355D-07. 1 2 0.00121971 0.00000064 0.00000152 0.00000146 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 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 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 2.81728 2.77354 2.76703 1.87453 2.77823 1.87116 2.78222 1.87074 2.78227 2.65421 2.66456 2.54021 2.66320 2.57422 2.58403 2.59971 2.58747 2.58624 1.92352 1.92308 2.96091 2.93134 2.91486 2.09782 2.95184 2.08257 2.90297 2.10478 2.08307 2.89579 2.09595 2.08769 2.09429 2.08276 2.09843 2.10064 2.68182 2.05580 2.69594 2.06719 1.86474 1.90403 1.90897 1.91168 2.16026 2.26933 1.85097 1.81683 1.94749 2.06736 2.07601 2.09395 2.11321 1.82712 1.99336 1.87208 1.98965 1.88086 1.89434 1.97670 1.95474 1.79959 1.83727 1.96211 1.93697 1.82897 1.85329 1.90482 2.02624 1.93141 1.91278 1.95168 1.84552 1.86602 1.98302 1.84892 1.96723 1.96868 1.92979 1.90938 1.88537 1.89628 1.87150 1.94405 1.95167 1.83667 1.91143 1.92144 1.89687 1.85066 1.93590 1.93759 1.93470 1.91833 1.88710 2.23314 1.83976 2.21019 1.97746 2.13866 2.16699 1.93975 2.31178 2.03163 2.07502 2.07312 2.13504 2.23658 2.02810 2.01851 0.63806 2.79166 -1.43104 1.59183 -0.57486 -2.67507 -0.98058 1.09401 -3.10564 -1.31018 0.83498 2.89129 -3.12737 1.05410 -1.04444 1.68989 -2.50578 -0.33681 -1.36249 0.72503 2.89400 0.08077 -3.07521 -3.13188 -0.00467 3.06944 -0.08545 0.00498 3.13328 -0.00294 -3.13100 -0.00022 3.13351 3.12874 0.00444 -0.00029 3.14155 -3.13718 0.00333 -0.00353 3.13782 0.00206 -3.13842 3.13926 -0.00122 2.23718 0.09603 -2.01474 -1.85789 2.28414 0.17337 0.24201 -1.89914 2.27327 -0.43551 -2.47349 1.61551 -2.62596 1.61925 -0.57494 1.55347 -0.48451 -2.67870 1.15212 -0.96108 -3.01839 -3.03150 1.13847 -0.91883 -0.93530 -3.04851 1.17737 -1.87228 2.26398 0.16045 0.28292 -1.86400 2.31566 2.41008 0.26316 -1.84037 3.09310 0.92506 -1.15957 -1.16570 2.94945 0.86482 1.03789 -1.13015 3.06841 -3.07371 -0.97121 1.11395 -0.93542 1.16708 -3.03094 1.08936 -3.09133 -1.00617 0.00317 -3.13195 3.13062 -0.00450 -3.13320 0.00728 0.00021 3.14069 -0.00002 0.00003 0.00002 0.00001 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00000 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-0.00017 -0.00021 -0.00007 -0.00015 -0.00026 -0.00012 -0.00019 -0.00138 -0.00160 -0.00138 -0.00123 -0.00145 -0.00123 -0.00143 -0.00165 -0.00143 0.00027 0.00027 0.00034 0.00038 0.00038 0.00045 0.00038 0.00038 0.00045 0.00021 0.00023 0.00019 0.00001 0.00003 0.00000 0.00016 0.00018 0.00014 0.00074 0.00033 0.00031 -0.00009 -0.00055 -0.00023 -0.00004 0.00028 0.00000 0.00038 0.00005 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00020 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00010 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00004 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00016 0.00003 0.00003 0.00002 0.00009 -0.00017 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00006 -0.00008 0.00002 -0.00003 -0.00009 0.00012 0.00009 0.00001 0.00006 0.00012 -0.00013 -0.00015 0.00002 0.00000 0.00000 0.00017 0.00004 -0.00022 -0.00001 0.00006 -0.00005 0.00011 -0.00008 -0.00006 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-0.00025 -0.00022 -0.00018 -0.00025 -0.00022 -0.00018 0.00012 0.00013 0.00011 -0.00007 -0.00007 -0.00008 0.00002 0.00003 0.00001 0.00114 0.00064 0.00042 -0.00008 -0.00068 -0.00029 -0.00004 0.00035 2.81728 2.77392 2.76708 1.87451 2.77827 1.87118 2.78223 1.87073 2.78208 2.65419 2.66457 2.54020 2.66320 2.57420 2.58403 2.59971 2.58745 2.58623 1.92353 1.92309 2.96082 2.93132 2.91487 2.09781 2.95184 2.08259 2.90301 2.10484 2.08305 2.89576 2.09595 2.08768 2.09433 2.08274 2.09843 2.10065 2.68182 2.05580 2.69593 2.06718 1.86490 1.90406 1.90900 1.91169 2.16034 2.26916 1.85098 1.81684 1.94749 2.06735 2.07603 2.09396 2.11319 1.82718 1.99328 1.87210 1.98962 1.88078 1.89446 1.97678 1.95475 1.79965 1.83739 1.96198 1.93681 1.82899 1.85329 1.90483 2.02641 1.93145 1.91256 1.95167 1.84558 1.86597 1.98313 1.84885 1.96718 1.96866 1.92964 1.90944 1.88538 1.89633 1.87155 1.94424 1.95164 1.83659 1.91127 1.92154 1.89686 1.85065 1.93593 1.93762 1.93465 1.91830 1.88713 2.23314 1.83975 2.21019 1.97744 2.13868 2.16698 1.93975 2.31179 2.03163 2.07502 2.07312 2.13504 2.23657 2.02809 2.01852 0.63763 2.79144 -1.43152 1.59303 -0.57384 -2.67399 -0.97958 1.09523 -3.10457 -1.30824 0.83682 2.89306 -3.12695 1.05457 -1.04405 1.68970 -2.50581 -0.33689 -1.36162 0.72606 2.89498 0.08155 -3.07517 -3.13196 -0.00549 3.06876 -0.08653 0.00522 3.13311 -0.00249 -3.13013 -0.00121 3.13314 3.12800 0.00457 -0.00037 3.14152 -3.13747 0.00342 -0.00355 3.13774 0.00229 -3.13858 3.13930 -0.00156 2.23825 0.09695 -2.01363 -1.85687 2.28501 0.17443 0.24314 -1.89816 2.27445 -0.43588 -2.47396 1.61518 -2.62625 1.61886 -0.57519 1.55312 -0.48496 -2.67901 1.15191 -0.96119 -3.01851 -3.03173 1.13836 -0.91896 -0.93558 -3.04867 1.17719 -1.87369 2.26247 0.15900 0.28171 -1.86532 2.31439 2.40870 0.26167 -1.84181 3.09273 0.92472 -1.15986 -1.16595 2.94923 0.86465 1.03764 -1.13037 3.06823 -3.07359 -0.97109 1.11406 -0.93548 1.16701 -3.03102 1.08938 -3.09130 -1.00616 0.00431 -3.13131 3.13104 -0.00458 -3.13388 0.00699 0.00017 3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.003818 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.956112e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 19 21 12 13 11 32 15 34 16 35 13 17 18 18 19 17 21 20 21 20 37 38 11 12 14 22 13 23 15 24 25 16 26 27 28 29 30 31 19 33 20 36 1.4908 1.4677 1.4642 0.992 1.4702 0.9902 1.4723 0.99 1.4723 1.4045 1.41 1.3442 1.4093 1.3622 1.3674 1.3757 1.3692 1.3686 1.0179 1.0176 1.5668 1.5512 1.5425 1.1101 1.562 1.102 1.5362 1.1138 1.1023 1.5324 1.1091 1.1048 1.1083 1.1021 1.1104 1.1116 1.4192 1.0879 1.4266 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 11 15 16 13 13 17 18 17 20 20 20 37 11 11 11 12 12 14 2 2 2 10 10 13 1 1 1 10 10 15 1 1 1 5 5 11 10 10 10 16 16 26 3 3 3 12 12 28 4 4 4 14 14 30 5 5 7 5 5 6 6 6 17 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 32 34 35 17 18 18 19 21 21 37 38 38 12 14 22 14 22 22 10 13 23 13 23 23 10 15 24 15 24 24 5 11 25 11 25 25 16 26 27 26 27 27 12 28 29 28 29 29 14 30 31 30 31 31 7 19 19 6 33 33 17 20 20 9 19 19 8 36 36 106.8419 109.0929 109.3757 109.531 123.7735 130.0229 106.0526 104.097 111.5827 118.4508 118.9467 119.9746 121.0782 104.6863 114.2111 107.2622 113.9987 107.7656 108.5379 113.2565 111.9983 103.1088 105.2678 112.4207 110.9799 104.7925 106.1857 109.1383 116.0953 110.6615 109.5942 111.823 105.7403 106.9148 113.6184 105.9355 112.7143 112.7969 110.5687 109.3995 108.0239 108.6488 107.2288 111.386 111.8225 105.2334 109.5169 110.0904 108.6826 106.035 110.9189 111.0158 110.8504 109.9122 108.1229 127.9497 105.4104 126.6343 113.3 122.5361 124.1592 111.1393 132.4554 116.404 118.8899 118.7811 122.3289 128.1464 116.2015 115.6522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 32 32 32 34 34 34 35 35 35 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 37 37 38 38 12 12 12 14 14 14 22 22 22 11 11 11 14 14 14 22 22 22 11 11 11 12 12 12 22 22 22 2 2 2 10 10 10 23 23 23 1 1 1 10 10 10 24 24 24 10 10 10 26 26 26 27 27 27 5 5 7 7 6 6 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 12 12 12 13 13 13 11 11 11 15 15 15 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 10 15 24 5 11 25 10 13 23 12 28 29 14 30 31 1 11 25 1 11 25 7 19 7 19 6 33 6 33 5 33 17 20 5 19 8 36 9 19 7 36 8 19 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1594999999998 AuxInfo=1/0/N:14,16,15,21,18,10,12,19,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s10;s3s12;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257146 0.000000 3.606724 4.331254 0.000000 5.814174 5.218644 5.614551 0.000000 2.351145 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7.890054 7.139918 7.404838 6.263787 8.139888 8.654508 9.075808 4.055406 4.163343 2.659746 2.073711 4.427471 8.921803 6.691709 6.723688 6.591606 7.263028 8.763570 8.499836 9.413593 8.736737 10.027727 8.788404 4.922082 9.063643 10.157224 5.351660 1.772320 0.000000 0.5313345 0.1539680 0.1458063 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= 235 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11096 LenP2D= 35399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.48D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 237 237 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1040.47168379809 -1040.46648109985 0.005202698233 -1040.73474698919 -0.268265889337 -1040.73824499565 -0.003498006465 -1040.78554689824 -0.047301902581 -1040.78916624873 -0.003619350494 -1040.78960377490 -0.000437526169 -1040.78964945660 -0.000045681702 -1040.78965534628 -0.000005889681 -1040.78947224052 0.000183105764 -1040.78947423446 -0.000001993938 -1040.78947327990 0.000000954555 -1040.78947462844 -0.000001348540 -1040.78947465113 -0.000000022688 -1040.78947465248 -0.000000001350 -1040.78947465266 -0.000000000185 -1040.78947465273 -0.000000000062 -1040.78947465275 -0.000000000025 -1040.78947465 18 1.036611268978e+03 -5.917326203306e+03 2.097753450653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48985982e+00 1.18269681e-01 -9.70903755e-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 8 8 8 8 7 7 7 7 7 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 0.007122315 0.013395503 0.011199698 -0.009118667 -0.020725717 0.025110483 -0.027763320 -0.003070419 0.001563621 0.001795262 0.003934806 -0.020189610 0.013135921 -0.003662052 -0.008669590 0.005787620 0.000657296 -0.008692814 -0.012982509 0.000638170 0.001174715 0.000131048 -0.000117232 -0.003480787 -0.004777045 0.000408259 0.001530855 -0.006071545 0.002710598 -0.000687582 0.008449070 0.000239456 -0.003858802 0.000366774 0.008677632 0.005707954 0.012822637 -0.004384321 -0.005223399 -0.004830505 0.000179448 -0.002511987 0.003647799 0.002142433 0.003083943 0.002450306 0.003931388 -0.003759803 0.013965299 -0.002717894 -0.005686794 0.002549285 -0.001651586 0.022582216 -0.010437366 0.000861849 0.010271124 0.001995299 -0.000218184 0.006314711 0.002518826 0.000216069 -0.002860659 0.009814686 0.001076353 -0.005965109 0.001373136 0.010102444 0.000419301 -0.007389241 -0.000900821 -0.002403793 0.000025011 -0.007984560 -0.014068422 -0.010665808 -0.003755470 0.003313258 -0.001085573 -0.003186179 0.001628167 0.005305574 0.002408472 0.000869753 0.006297923 -0.000093902 -0.005136787 0.002042880 0.000196406 0.007421468 -0.000787820 0.002647298 0.008278333 -0.001985525 0.003987657 0.002497565 0.007280284 0.000802411 -0.001087661 -0.004427258 0.003762810 -0.006556639 -0.005004936 -0.010329844 -0.004601292 -0.004004930 0.000047092 -0.005457411 0.008769558 -0.000278572 0.004640330 -0.006314465 0.000052901 -0.006708555 0.027763320 0.007460660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.81147270591 -1040.81149438997 -0.000021684064 -1040.81149351747 0.000000872504 -1040.81149477681 -0.000001259341 -1040.81149478650 -0.000000009692 -1040.81149479664 -0.000000010134 -1040.81149479705 -0.000000000417 -1040.81149479708 -0.000000000027 -1040.81149479707 0.000000000006 -1040.81149480 9 1.036209723593e+03 -5.875799959719e+03 2.077158949599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790615 -18.782711 -18.779221 -18.763924 -14.073365 -14.027703 -14.013703 -14.004711 -13.998653 -10.007936 -9.998445 -9.979570 -9.979493 -9.979241 -9.971012 -9.963326 -9.961674 -9.951138 -9.941756 -9.931254 -9.909130 -0.983906 -0.956324 -0.948808 -0.943196 -0.929131 -0.905639 -0.865371 -0.830922 -0.795046 -0.754214 -0.713823 -0.703426 -0.678863 -0.635880 -0.615529 -0.597841 -0.596270 -0.562713 -0.545977 -0.543342 -0.518986 -0.504621 -0.486964 -0.475806 -0.472274 -0.464508 -0.458000 -0.453094 -0.431567 -0.421686 -0.419945 -0.410711 -0.407436 -0.403438 -0.389409 -0.383509 -0.371119 -0.360961 -0.357607 -0.351459 -0.331995 -0.323054 -0.314321 -0.309442 -0.296194 -0.290008 -0.283540 -0.272508 -0.263318 -0.252187 -0.244421 -0.236472 -0.234155 -0.233265 -0.223269 -0.205427 -0.201988 -0.067463 -0.041922 -0.021437 0.006881 0.018403 0.029742 0.044967 0.055730 0.058551 0.063897 0.080437 0.085444 0.093858 0.099593 0.106607 0.107749 0.115017 0.120415 0.128499 0.133162 0.137637 0.138967 0.144940 0.154757 0.158224 0.164321 0.169195 0.182931 0.185303 0.191881 0.194302 0.197072 0.208944 0.223579 0.224582 0.230831 0.242899 0.246039 0.251279 0.259834 0.261618 0.270123 0.277099 0.284442 0.287635 0.297961 0.303972 0.312869 0.313921 0.316765 0.321476 0.331214 0.337387 0.341216 0.351243 0.357425 0.366711 0.374796 0.376467 0.382930 0.391880 0.399524 0.401600 0.413860 0.421225 0.434458 0.438800 0.445431 0.455283 0.464020 0.476555 0.483273 0.498668 0.500378 0.506084 0.515217 0.540605 0.547663 0.561448 0.581095 0.588861 0.594848 0.612504 0.621335 0.633743 0.650502 0.652933 0.658113 0.674947 0.677642 0.685961 0.700698 0.722513 0.724259 0.759579 0.768078 0.788694 0.798498 0.803121 0.818218 0.825437 0.838533 0.848336 0.859384 0.869225 0.882795 0.891198 0.913700 0.924596 0.931673 0.947091 0.961381 0.970192 0.990488 1.000514 1.007186 1.017496 1.036787 1.046879 1.052307 1.057531 1.089862 1.102201 1.116869 1.126631 1.152722 1.159424 1.186555 1.200374 1.222854 1.228672 1.275971 1.297000 1.315318 1.325594 1.387353 1.423507 1.454724 1.470849 1.508708 1.593663 1.621395 1.651998 1.724714 1.792873 22.348615 22.413979 22.456303 22.493300 22.510302 22.524592 22.565105 22.587761 22.604492 22.669441 22.678817 22.703445 31.446413 31.471817 31.517651 31.541209 31.562143 41.452106 41.477641 41.512648 41.541991 29.116874 29.117822 29.119165 29.119119 22.044012 22.045871 22.047198 22.046208 22.046351 15.958445 15.956496 15.958767 15.952695 15.955142 15.957777 15.956632 15.958639 15.959997 15.951102 15.956636 15.956321 2.135595 2.022789 2.521585 2.545644 2.547093 1.860006 1.957172 2.081805 2.134426 1.574506 1.804473 1.787824 1.726256 1.706398 1.711668 1.681593 1.667486 1.676041 1.401594 1.562446 1.445064 1.582132 1.476967 1.408258 1.538166 1.503071 1.665150 1.608500 1.298217 1.501283 1.213420 1.528325 1.491830 1.555799 1.465581 1.493381 1.425236 1.507528 1.398721 1.631846 1.405369 1.367114 1.236146 2.108436 2.118152 2.026671 2.040936 1.951542 1.914483 1.858361 1.870370 1.971791 2.182906 2.253495 2.172095 1.913262 1.687586 1.784840 1.915119 1.949686 1.805044 1.657511 1.423718 1.516689 1.459219 1.466760 1.406679 1.582161 1.672234 1.948353 2.007929 1.455285 1.588181 1.713932 1.738484 1.789010 1.630702 2.071644 1.561486 1.517400 1.619226 1.640185 1.526394 1.578596 1.684568 1.701044 1.844064 2.138770 1.627436 1.812421 2.001305 1.331990 1.978603 1.613909 1.581954 1.677818 1.626274 1.646147 1.699906 1.711941 1.529102 1.295111 1.512721 1.546117 1.923764 1.723149 1.771774 1.595110 2.196720 2.225960 1.647922 2.090937 1.920159 2.090200 1.995233 1.886826 2.015636 1.976153 2.392826 1.760218 2.444729 2.057668 2.090017 2.287902 2.277729 2.465557 2.156141 2.347152 2.191068 2.212805 1.912149 2.194694 2.202192 2.264540 2.058584 3.154212 2.082459 2.762292 2.289146 2.706529 2.372563 2.370701 2.414840 2.341734 2.199048 2.149373 2.253770 2.319655 2.107544 2.134705 2.476863 2.568910 2.501526 2.706072 2.616863 2.730205 2.944435 2.798588 2.705329 2.936070 2.827397 3.032231 2.986039 2.847524 2.830427 2.819494 2.470314 2.824147 3.009771 2.671811 2.710459 2.733065 2.869131 2.659697 2.765719 2.864046 2.736118 2.839373 2.769353 2.772156 2.803617 2.798669 2.769096 2.873894 2.805329 2.967272 2.835322 2.880318 3.224025 2.990854 3.319719 3.127539 3.556010 3.576199 3.825194 4.065951 3.849671 3.785305 4.591450 4.533648 4.865718 5.226750 57.406912 57.416092 57.402431 57.398201 57.407419 57.407006 57.400685 57.397303 57.387459 57.389810 57.380933 57.394690 80.071637 80.073017 80.070029 80.070537 80.068813 105.853017 105.852061 105.847211 105.842931 1.036209723593D+03 PT5982.600S 2018-03-25T13:23:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N N N 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 -0.228723 -0.410910 -0.426333 -0.438770 -0.172525 -0.076273 -0.041768 -0.067175 -0.606885 -0.168497 -0.165880 -0.075045 -0.183090 -0.418738 -0.409021 -0.363399 0.159294 -0.171098 -0.106172 0.158745 -0.360576 0.290522 0.264779 0.234385 0.297783 0.202003 0.226804 0.223502 0.224980 0.213133 0.204026 0.343343 0.244168 0.345620 0.347297 0.238950 0.331498 0.340047 0.00000 -14.02770 -14.01370 -14.00471 -13.99865 -10.00794 -9.99845 -9.97957 -9.97949 -9.97924 -9.97101 -9.96333 -9.96167 -9.95114 -9.94176 -9.93125 -9.90913 -0.98391 -0.95632 -0.94881 -0.94320 -0.92913 -0.90564 -0.86537 -0.83092 -0.79505 -0.75421 -0.71382 -0.70343 -0.67886 -0.63588 -0.61553 -0.59784 -0.59627 -0.56271 -0.54598 -0.54334 -0.51899 -0.50462 -0.48696 -0.47581 -0.47227 -0.46451 -0.45800 -0.45309 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0.000001332 -0.000003537 -0.000003333 0.000009459 0.000009612 0.000004268 0.000014899 -0.000009457 0.000001121 0.000007418 -0.000022935 0.000000176 0.000002279 -0.000015765 -0.000010938 -0.000017310 0.000012399 -0.000003021 -0.000006636 0.000015931 0.000000511 0.000005146 -0.000007300 0.000014726 -0.000013507 0.000003017 0.000009169 -0.000000247 0.000014335 0.000000249 0.000003983 0.000013639 -0.000011672 0.000011379 0.000004978 0.000007861 -0.000021952 0.000013174 0.000004317 -0.000007437 -0.000037403 -0.000007353 -0.000014790 0.000013596 0.000000160 0.000006236 -0.000007899 0.000005829 0.000000503 -0.000009346 -0.000001486 -0.000006775 -0.000013881 278.1594999999998 AuxInfo=1/0/N:14,16,15,21,18,10,12,19,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s10;s3s12;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278405 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H17N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:14,16,15,21,18,10,12,19,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s10;s3s12;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13818.inp" -scrdir="/scratch/" chk=000278405-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 000278405 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000069 0.117997 0.028073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.032343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.6198474617 244 572 244 78 78 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 38 38 38 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 0 278.1594999999998 AuxInfo=1/0/N:14,16,15,21,18,10,12,19,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s10;s3s12;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.357267 0.000000 3.745494 5.480036 0.000000 6.111490 4.975227 5.297019 0.000000 2.434838 3.646319 5.596534 6.193298 0.000000 4.408996 5.645637 6.812889 6.820683 2.300982 0.000000 3.818320 4.961290 7.488193 8.557107 2.486291 3.647642 0.000000 5.898033 7.160488 9.288107 10.084205 4.103814 3.779645 2.461206 0.000000 6.779997 8.102817 9.595941 9.866871 4.694631 3.112015 4.240238 2.363218 0.000000 2.410335 2.531958 3.146324 3.804498 3.443824 5.079006 5.537808 7.522041 7.992581 0.000000 2.416189 1.464250 4.613229 4.456174 2.539785 4.429650 4.432179 6.469759 7.130701 1.566849 0.000000 1.490840 3.605519 2.483623 4.994158 3.158135 4.716238 5.098159 6.984936 7.472318 1.551200 2.468527 0.000000 1.467694 2.509482 4.834177 5.813339 1.472316 3.730409 3.065805 5.204420 6.111704 2.486762 1.562043 2.375849 0.000000 3.761247 3.546205 3.391964 2.400462 4.277814 5.338612 6.630498 8.348340 8.422800 1.542476 2.610849 2.594560 3.720257 0.000000 2.420593 4.637674 1.470177 5.759163 4.564961 6.082615 6.200050 8.122789 8.699817 2.619624 3.790714 1.536186 3.679557 3.496295 0.000000 4.936068 3.579729 4.594835 1.472286 5.253083 6.326168 7.498641 9.259098 9.361293 2.561078 3.180882 3.954796 4.624398 1.532385 4.770857 0.000000 3.380886 4.654158 6.786808 7.541125 1.404548 2.332962 1.362219 2.720865 3.697965 4.803032 3.793229 4.380147 2.537647 5.681574 5.651736 6.619642 0.000000 3.311752 4.456529 5.668605 5.730004 1.410022 1.344223 3.581801 4.518593 4.358638 3.736979 3.151251 3.488054 2.612661 4.069193 4.934433 5.095943 2.248595 0.000000 4.420377 5.730886 7.415715 7.836644 2.246358 1.409302 2.485310 2.411992 2.448783 5.597555 4.715064 5.143839 3.670389 6.178730 6.449696 7.144752 1.419160 2.171610 0.000000 5.628247 6.943896 8.720808 9.221882 3.579932 2.595325 2.872370 1.375705 1.368578 6.989770 6.046507 6.475754 4.919391 7.605075 7.704746 8.547450 2.418671 3.583368 1.426630 0.000000 5.097524 6.267113 8.699198 9.732769 3.620376 4.101822 1.367410 1.369230 3.605829 6.854870 5.746082 6.352106 4.406283 7.873389 7.424249 8.748156 2.257393 4.442224 2.715284 2.358413 0.000000 2.880624 2.507435 3.128075 4.105714 4.322819 6.130292 6.160311 8.311310 8.967614 1.110118 2.172484 2.165512 3.122496 2.168041 2.649940 2.744861 5.609800 4.790728 6.540450 7.898917 7.515353 0.000000 3.280677 2.022500 5.283871 4.060944 2.585075 4.017246 4.631244 6.383108 6.775271 2.233093 1.102050 3.204535 2.210700 2.656430 4.633994 3.002764 3.808133 2.820247 4.476673 5.812125 5.835649 2.987287 0.000000 2.133530 4.346821 2.738154 4.962821 3.055966 4.078734 5.190533 6.750939 6.907781 2.205907 3.001143 1.113803 2.805841 2.686959 2.178995 4.189574 4.253184 2.955809 4.721326 6.060259 6.327969 3.063838 3.422078 0.000000 2.076211 2.565882 5.647286 6.676305 2.067362 4.338615 2.596229 4.975535 6.277137 3.341227 2.232671 3.281206 1.102314 4.670703 4.373446 5.405609 2.585067 3.420578 3.934868 4.979748 3.955872 3.728013 2.885349 3.833955 0.000000 3.956289 4.002514 3.978485 2.559657 3.899968 4.524427 6.364633 7.815903 7.633718 2.193516 2.837268 2.902172 3.741773 1.109129 4.032584 2.151775 5.260423 3.359930 5.525695 6.939333 7.508273 3.095836 2.542974 2.592654 4.772487 0.000000 4.184205 4.458945 2.687322 2.642157 5.048432 6.001912 7.391494 9.084226 9.088743 2.175255 3.549116 2.784835 4.477892 1.104756 3.234989 2.156701 6.438714 4.777817 6.894163 8.314039 8.627667 2.543823 3.726952 2.794504 5.447869 1.782275 0.000000 2.594753 5.401343 2.144993 6.753761 4.740186 6.136769 6.086875 7.877202 8.496745 3.548274 4.505741 2.173855 4.023854 4.456115 1.108253 5.807428 5.625157 5.144088 6.382623 7.522688 7.206435 3.675517 5.345968 2.540745 4.626895 4.831301 4.196543 0.000000 2.714227 4.387997 2.056125 6.034676 5.035181 6.815259 6.461134 8.579582 9.382521 2.808195 3.883167 2.176641 3.892148 3.873485 1.102146 4.896738 6.092195 5.614671 7.058116 8.294733 7.735836 2.405296 4.856864 3.094375 4.377608 4.609384 3.687734 1.795961 0.000000 4.971467 2.989705 5.390331 2.137328 4.930107 6.057170 7.032901 8.780763 8.967686 2.794738 2.819296 4.282090 4.345873 2.189200 5.307508 1.110442 6.214668 4.871543 6.771555 8.126745 8.252671 3.037320 2.421259 4.563536 5.000004 2.546741 3.089455 6.300669 5.374703 0.000000 5.224198 3.708594 4.520705 2.139433 5.933853 7.240693 8.050528 9.981341 10.257469 2.845428 3.624057 4.245106 5.073110 2.178116 4.766851 1.111613 7.296817 5.958978 7.962980 9.365588 9.353839 2.574260 3.710886 4.691868 5.746274 3.078497 2.478711 5.862242 4.671744 1.799079 0.000000 3.202945 0.991958 5.247361 5.533643 4.069536 6.229275 5.150600 7.494524 8.616504 2.691557 2.019461 3.557411 2.713905 3.932951 4.310360 4.075266 5.015529 5.024263 6.213522 7.393512 6.483782 2.335836 2.863191 4.478248 2.599726 4.549208 4.681323 5.038917 3.856851 3.676486 3.980087 0.000000 3.481466 4.400965 5.106087 4.763773 2.195827 2.152357 4.582989 5.600515 5.263903 3.248610 3.006464 3.186355 2.950745 3.222160 4.622576 4.274873 3.289372 1.087884 3.228267 4.615173 5.514231 4.354589 2.574632 2.530468 3.933630 2.376189 3.886288 4.991581 5.357176 4.190620 5.198791 5.008652 0.000000 4.070432 6.092598 0.990175 5.501887 5.673287 6.575806 7.624291 9.213822 9.314746 3.641654 5.050487 2.791806 5.151193 3.673825 2.026765 4.996277 6.818681 5.545933 7.275515 8.549910 8.756128 3.868233 5.598065 2.644652 6.046529 4.012318 2.906990 2.351159 2.879068 5.813445 5.091249 5.961454 4.948316 0.000000 6.909858 5.366448 6.142238 0.989952 6.937929 7.587009 9.229453 10.772516 10.577146 4.561984 5.074689 5.859144 6.519531 3.277927 6.602788 2.030310 8.257918 6.521037 8.572528 9.935146 10.402266 4.730795 4.632477 5.902197 7.302613 3.487045 3.546614 7.630018 6.777232 2.414329 2.413053 5.942046 5.594765 6.407226 0.000000 5.748106 6.812249 9.413694 10.616753 4.546866 5.194895 2.094601 2.090038 4.451796 7.604817 6.468550 7.102316 5.121350 8.724544 8.070681 9.559205 3.253303 5.482743 3.808802 3.325924 1.093911 8.161545 6.643540 7.185785 4.487399 8.440705 9.478637 7.808929 8.277146 9.034562 10.092310 6.928483 6.540254 9.528661 11.260222 0.000000 7.628114 8.949102 10.526795 10.869773 5.593489 4.126315 4.795026 2.545288 1.017883 8.946307 8.041960 8.399021 6.970162 9.422030 9.589915 10.349803 4.482028 5.354129 3.358617 2.063385 3.906843 9.897603 7.707408 7.861871 7.036399 8.645939 10.092077 9.332964 10.249942 9.927930 11.235832 9.437717 6.276861 10.245110 11.567092 4.561115 0.000000 6.907273 8.214355 9.415819 9.441626 4.798334 2.826422 4.850076 3.288089 1.017649 7.890053 7.139918 7.404838 6.263788 8.139888 8.654508 9.075808 4.055406 4.163343 2.659745 2.073711 4.427470 8.921804 6.691709 6.723688 6.591606 7.263028 8.763570 8.499837 9.413593 8.736737 10.027727 8.788404 4.922082 9.063643 10.157224 5.351660 1.772320 0.000000 C12H17N5O4 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 0 278.1594999999998 AuxInfo=1/0/N:14,16,15,21,18,10,12,19,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s10;s3s12;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5313346 0.1539680 0.1458063 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= 12880 NPrTT= 66195 LenC2= 11096 LenP2D= 35399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.48D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 236 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1040.50283600848 -1040.49183574707 0.011000261418 -1040.75692329244 -0.265087545374 -1040.76366910004 -0.006745807598 -1040.80698218209 -0.043313082052 -1040.81098275819 -0.004000576100 -1040.81137810372 -0.000395345529 -1040.81142133274 -0.000043229017 -1040.81142675455 -0.000005421814 -1040.81139836880 0.000028385751 -1040.81140123161 -0.000002862816 -1040.81140004552 0.000001186090 -1040.81140161267 -0.000001567143 -1040.81140164293 -0.000000030264 -1040.81140164372 -0.000000000789 -1040.81140164386 -0.000000000141 -1040.81140164393 -0.000000000073 -1040.81140164393 0.000000000005 -1040.81140164 18 1.036210108617e+03 -5.875800484185e+03 2.077159126463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 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= 750000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.99D+02 1.37D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.60D+02 2.65D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.75D-01 6.25D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.54D-04 2.15D-03. 87 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 9.16D-08 2.70D-05. 11 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.16D-11 3.05D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.53D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.961 -0.046 149.039 2.612 -26.156 144.961 395.522 -8.661 274.488 13.666 -88.849 275.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4316.900S 2018-03-25T13:41:48.000+02:00 -18.79063 -18.78269 -18.77922 -18.76393 -14.07336 -14.02771 -14.01370 -14.00471 -13.99865 -10.00793 -9.99844 -9.97955 -9.97949 -9.97924 -9.97101 -9.96333 -9.96166 -9.95114 -9.94175 -9.93124 -9.90914 -0.98391 -0.95632 -0.94880 -0.94319 -0.92914 -0.90564 -0.86537 -0.83092 -0.79505 -0.75421 -0.71382 -0.70342 -0.67887 -0.63588 -0.61553 -0.59784 -0.59627 -0.56271 -0.54598 -0.54334 -0.51898 -0.50462 -0.48696 -0.47580 -0.47227 -0.46451 -0.45800 -0.45309 -0.43157 -0.42168 -0.41995 -0.41071 -0.40743 -0.40343 -0.38941 -0.38351 -0.37112 -0.36096 -0.35761 -0.35146 -0.33200 -0.32305 -0.31433 -0.30944 -0.29619 -0.29001 -0.28354 -0.27251 -0.26332 -0.25219 -0.24442 -0.23647 -0.23416 -0.23326 -0.22327 -0.20542 -0.20199 -0.06746 -0.04192 -0.02144 0.00690 0.01841 0.02974 0.04497 0.05573 0.05856 0.06390 0.08044 0.08545 0.09385 0.09960 0.10661 0.10775 0.11502 0.12040 0.12850 0.13317 0.13764 0.13897 0.14494 0.15476 0.15822 0.16434 0.16919 0.18292 0.18530 0.19187 0.19431 0.19706 0.20895 0.22357 0.22458 0.23084 0.24289 0.24605 0.25127 0.25982 0.26161 0.27014 0.27712 0.28441 0.28765 0.29796 0.30397 0.31285 0.31391 0.31678 0.32146 0.33121 0.33740 0.34121 0.35125 0.35744 0.36670 0.37478 0.37646 0.38293 0.39189 0.39951 0.40157 0.41386 0.42120 0.43446 0.43881 0.44545 0.45531 0.46400 0.47657 0.48327 0.49868 0.50041 0.50609 0.51523 0.54062 0.54770 0.56146 0.58107 0.58888 0.59481 0.61253 0.62134 0.63375 0.65050 0.65294 0.65811 0.67494 0.67766 0.68596 0.70072 0.72250 0.72427 0.75959 0.76809 0.78870 0.79850 0.80313 0.81822 0.82543 0.83855 0.84834 0.85938 0.86923 0.88281 0.89120 0.91370 0.92459 0.93168 0.94709 0.96139 0.97020 0.99050 1.00051 1.00721 1.01751 1.03679 1.04691 1.05230 1.05760 1.08987 1.10222 1.11687 1.12664 1.15271 1.15944 1.18655 1.20039 1.22286 1.22867 1.27597 1.29701 1.31533 1.32559 1.38736 1.42352 1.45474 1.47084 1.50870 1.59364 1.62140 1.65200 1.72472 1.79287 22.34862 22.41399 22.45631 22.49330 22.51030 22.52460 22.56511 22.58776 22.60450 22.66944 22.67883 22.70345 31.44641 31.47182 31.51765 31.54121 31.56215 41.45211 41.47764 41.51266 41.54198 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 O O O O N N N N N 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 -0.239342 -0.424605 -0.428043 -0.450166 -0.166505 -0.081457 -0.044892 -0.062749 -0.610243 -0.108305 -0.157475 -0.030713 -0.178533 -0.442535 -0.425950 -0.345326 0.176657 -0.219442 -0.110048 0.162112 -0.364982 0.234956 0.261368 0.210705 0.296224 0.196488 0.258435 0.226641 0.225035 0.222449 0.195150 0.338947 0.271902 0.345125 0.346906 0.244703 0.333752 0.343756 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 O O O O N N N N N C C C C C C C C C C C C -0.239342 -0.085658 -0.082918 -0.103260 -0.166505 -0.081457 -0.044892 -0.062749 0.067265 0.126651 0.103893 0.179992 0.117691 0.012389 0.025726 0.072273 0.176657 0.052460 -0.110048 0.162112 -0.120280 0.00000 7.16447217e-01 3.71725305e-01 -4.24161711e-01 2.38961308e+02 -4.63375515e-02 1.49039442e+02 2.61185401e+00 -2.61561757e+01 1.44961142e+02 -9.1436 -6.5259 -1.3005 -0.0008 -0.0007 -0.0004 15.2639 20.4885 40.2985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8514 20.4700 40.2817 57.1247 64.2031 90.3401 97.0780 118.3022 124.5180 153.3216 182.7669 190.6928 224.8753 253.7389 268.8976 276.0798 280.0852 289.7046 304.1066 329.5121 344.3451 369.9740 384.6918 462.6007 478.3314 509.1856 516.2512 522.9204 547.5596 550.8911 565.9869 613.1869 619.0178 648.7357 671.2491 695.2728 728.1267 785.2160 789.0149 802.0367 818.3600 849.9690 874.9986 898.7694 923.1889 930.9853 946.1639 957.2916 961.3259 980.5027 995.4794 1004.6443 1018.8417 1034.1677 1056.3246 1083.2272 1101.3799 1125.0120 1134.5585 1145.2049 1166.6899 1181.2666 1215.9727 1220.0022 1226.4942 1243.5954 1247.6210 1264.6875 1275.5059 1286.3732 1291.2669 1301.3651 1313.2893 1318.2234 1325.5865 1334.0835 1355.4873 1362.8183 1374.2505 1381.0300 1383.4228 1393.2637 1419.8656 1425.9116 1459.5576 1468.4368 1471.4690 1483.9269 1544.0410 1578.8523 1632.9104 2934.1195 2940.9243 2973.5589 2986.3632 2993.3356 2994.8276 3064.3083 3070.1435 3079.1728 3092.1812 3167.4903 3227.3234 3540.5237 3543.6159 3568.6942 3572.7428 3695.7058 6.2023 6.3377 6.1916 4.7044 5.8080 2.2170 4.3511 4.3072 4.5609 5.2721 4.1043 5.9120 5.0461 3.5295 2.9387 1.8106 1.3120 1.8678 3.0635 3.7495 1.4086 3.6112 4.6033 3.8394 4.2923 8.6706 1.2278 3.1731 1.0526 4.2325 4.1971 5.0191 7.3668 5.0719 8.2848 7.4661 6.1289 4.2565 2.8037 1.4518 2.2660 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