Gaussian 09 GINC-KIMIK2026 CBGUSER 000087218 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:18,19,20,21,9,11,10,12,13,15,14,16,17,22,5,6,7,8,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2;s3;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s4;s2;s2;s3;s3;s1s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18767.inp" -scrdir="/scratch/" chk=000087218.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087218 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 7 18 19 8 20 21 5 6 17 9 11 10 12 13 15 14 16 13 23 14 24 15 25 16 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.226 1.4101 1.4496 1.4495 1.4102 1.4494 1.4496 1.5012 1.4545 1.3631 1.3721 1.372 1.3949 1.3949 1.3949 1.3949 1.3948 1.3948 1.395 1.0859 1.3949 1.0875 1.3948 1.0859 1.3949 1.0874 1.0863 1.0862 1.0864 1.0862 1.4828 1.0869 1.096 1.0958 1.0951 1.0951 1.0959 1.0959 1.096 1.0959 1.095 1.095 1.0959 1.0959 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 8 8 20 5 5 6 4 4 9 4 4 10 2 2 13 3 3 14 5 5 13 6 6 14 5 5 15 6 6 16 7 7 9 8 8 10 7 7 11 8 8 12 4 4 22 2 2 2 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 3 3 3 41 41 42 1 1 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 18 19 19 20 21 21 6 17 17 9 11 11 10 12 12 13 15 15 14 16 16 13 23 23 14 24 24 15 25 25 16 26 26 9 27 27 10 28 28 11 29 29 12 30 30 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 17 44 44 120.432 120.4289 119.1359 120.4331 120.4201 119.1437 122.5513 115.032 122.4151 118.3313 118.2859 123.3828 120.0301 119.9693 120.0006 119.9915 120.0135 119.995 119.9872 120.0073 120.0055 118.3056 122.1662 119.528 119.9993 120.9293 119.0713 118.3116 122.1736 119.5147 119.9999 120.9311 119.0686 120.0 121.856 118.1397 119.9984 121.8604 118.1373 120.0049 121.8273 118.1638 119.9964 121.8779 118.1214 124.2085 120.274 115.5174 111.4898 111.1141 110.7561 106.6588 109.1412 107.5115 110.7436 111.4668 111.1508 109.1243 107.4849 106.7021 111.4743 111.1586 110.7604 106.6728 109.1385 107.4655 110.7558 111.4996 111.1194 109.159 107.4915 106.645 121.6567 120.1171 118.2262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 7 7 7 19 19 19 7 7 7 18 18 18 20 20 21 21 8 8 8 21 21 21 8 8 8 20 20 20 6 6 17 17 5 5 17 17 5 5 6 6 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 2 2 15 15 2 2 13 13 3 3 16 16 3 3 14 14 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 4 4 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 7 7 7 7 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 6 6 6 6 17 17 17 17 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 13 15 13 15 32 33 34 32 33 34 35 36 37 35 36 37 14 16 14 16 38 39 40 38 39 40 41 42 43 41 42 43 9 11 9 11 10 12 10 12 22 31 22 31 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 9 27 9 27 11 29 11 29 10 28 10 28 12 30 12 30 7 27 7 27 8 28 8 28 7 29 7 29 8 30 8 30 1 44 1 44 -29.997 150.0469 149.3466 -30.6095 -41.9383 -160.7733 79.8016 138.7097 19.8746 -99.5505 79.6555 -42.0382 -160.937 -100.9924 137.3139 18.415 29.987 -149.9572 -150.65 29.4058 42.269 161.1411 -79.4597 -137.102 -18.23 101.1692 -79.5887 42.1804 161.008 99.7825 -138.4485 -19.6208 90.0024 -89.9509 -90.4454 89.6014 89.9984 -89.9584 -89.521 90.5222 0.4492 -179.6737 -179.9979 -0.1208 -179.9549 0.2428 -0.0043 -179.8065 179.95 0.0885 -0.0007 -179.8621 -179.9419 -0.0853 0.0149 179.8715 179.9483 -0.2547 -0.0085 179.7884 -179.9668 -0.7339 -0.0108 179.2222 179.9618 -0.7705 0.0058 179.2735 -179.9483 0.7909 -0.0041 -179.2649 179.9546 0.7254 0.0104 -179.2188 0.0099 -179.2512 179.8175 0.5564 -0.0085 179.2795 -179.8678 -0.5798 -0.0001 -179.2943 179.8652 0.571 -0.0041 179.2537 -179.8049 -0.547 -179.5184 0.5318 0.5993 -179.3506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12881 LenP2D= 40296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00688 0.01007 0.01036 0.01038 0.01078 0.01168 0.01170 0.01551 0.01585 0.01650 0.01839 0.01876 0.01953 0.01974 0.01978 0.02062 0.02130 0.02154 0.02158 0.02158 0.02160 0.02170 0.02173 0.02187 0.02265 0.02284 0.02293 0.02348 0.02464 0.02688 0.03743 0.06602 0.07240 0.07247 0.07251 0.07320 0.07329 0.07532 0.07532 0.07536 0.14689 0.15674 0.15867 0.15976 0.15985 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16011 0.16023 0.16038 0.16070 0.16198 0.16350 0.16782 0.18859 0.21934 0.21994 0.22066 0.22945 0.23065 0.23766 0.24138 0.24845 0.24922 0.24990 0.24998 0.25006 0.25035 0.25275 0.25464 0.27275 0.31361 0.33831 0.33952 0.34090 0.34127 0.34130 0.34140 0.34142 0.34143 0.34146 0.34154 0.34233 0.34234 0.34240 0.34473 0.35073 0.35089 0.35130 0.35230 0.35249 0.35251 0.35264 0.35269 0.35397 0.36808 0.38277 0.38307 0.38338 0.39105 0.39858 0.41676 0.42184 0.42468 0.43677 0.43919 0.44349 0.45562 0.46269 0.46392 0.46540 0.46904 0.47639 0.49653 0.50303 0.55535 0.90442 RFO step: Lambda=-7.84126925D-08. 1 2 0.00075440 0.00000044 0.00000017 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.40808 2.63871 2.77519 2.77566 2.63804 2.77563 2.77622 2.80954 2.80365 2.63714 2.69273 2.69276 2.69411 2.69555 2.70958 2.70796 2.70785 2.70990 2.65229 2.07091 2.65173 2.07015 2.65223 2.07061 2.64910 2.07092 2.06650 2.06646 2.06630 2.06649 2.75713 2.07394 2.09563 2.08098 2.09615 2.09614 2.09501 2.08100 2.09614 2.08099 2.09516 2.09520 2.09567 2.08104 2.10970 2.09743 2.09517 2.09056 2.09554 2.09673 2.09078 2.06822 2.12500 2.08971 2.12192 2.12174 2.03952 2.12555 2.12107 2.03628 2.11823 2.11719 2.04774 2.11902 2.11713 2.04703 2.12876 2.07643 2.07758 2.13073 2.07708 2.07493 2.12932 2.07530 2.07762 2.13087 2.07853 2.07329 2.11036 2.09994 2.07285 2.11056 2.09931 2.07324 2.11025 2.10133 2.07156 2.11078 2.09911 2.07321 2.19736 2.08456 1.99978 1.95088 1.90965 1.95220 1.88241 1.88330 1.88284 1.95277 1.94981 1.91012 1.88330 1.88277 1.88252 1.95233 1.91031 1.94889 1.88351 1.88333 1.88300 1.94993 1.95170 1.90986 1.88364 1.88345 1.88278 2.15835 2.09450 2.02915 -0.00616 3.12643 3.12669 -0.02390 -1.04382 -3.12771 1.07023 2.10649 0.02261 -2.06264 1.09053 -1.02317 -3.10682 -2.05977 2.10972 0.02606 -0.00852 3.12868 3.11525 -0.03073 1.07340 -3.12317 -1.03937 -2.05044 0.03618 2.11998 -1.03431 1.07915 -3.11903 2.08952 -2.08021 0.00479 0.74537 -2.39345 -2.42060 0.72376 0.51149 -2.65642 -2.60623 0.50904 0.26177 -2.94181 -2.90449 0.17511 3.11646 0.00616 -0.02778 -3.13808 -3.13331 0.05547 0.01093 -3.08347 3.10087 -0.00812 -0.01562 -3.12461 -3.10882 0.06706 0.00774 -3.09956 3.13755 -0.01294 0.00462 3.13731 3.12911 -0.02328 -0.02114 3.10966 -3.14153 -0.01326 0.00428 3.13256 3.13381 -0.02222 -0.01201 3.11516 0.02034 -3.11250 3.13062 -0.00221 0.00980 -3.11867 3.11883 -0.00964 0.01347 -3.11751 3.10781 -0.02317 0.00601 -3.12136 3.11341 -0.01396 -3.09997 0.09408 0.10099 -2.98815 -0.00011 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00002 0.00000 -0.00006 0.00007 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 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-0.00032 0.00018 0.00003 0.00026 0.00011 -0.00014 -0.00031 -0.00029 -0.00046 0.00034 0.00021 0.00049 0.00036 0.00026 0.00037 0.00031 0.00042 -0.00020 -0.00029 -0.00025 -0.00034 0.00043 0.00044 0.00032 0.00033 -0.00023 -0.00037 -0.00012 -0.00026 -0.00009 -0.00020 0.00003 -0.00008 -0.00011 -0.00012 0.00006 0.00005 -0.00004 0.00005 0.00011 0.00020 -0.00029 -0.00015 -0.00016 -0.00002 -0.00046 -0.00035 -0.00063 -0.00052 -0.00012 -0.00002 0.00007 0.00005 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00005 0.00005 -0.00004 0.00001 0.00002 0.00002 0.00006 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00007 -0.00005 -0.00001 0.00005 -0.00005 -0.00013 -0.00003 0.00017 -0.00009 0.00011 -0.00002 -0.00023 0.00022 0.00002 -0.00001 0.00006 -0.00005 -0.00005 0.00003 0.00002 -0.00001 -0.00004 0.00005 0.00002 -0.00006 0.00005 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00004 0.00007 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00008 -0.00007 0.00017 -0.00003 -0.00005 -0.00008 0.00005 0.00005 0.00007 -0.00001 -0.00006 -0.00007 0.00004 -0.00003 0.00012 0.00003 -0.00002 -0.00001 0.00008 -0.00001 -0.00007 -0.00001 0.00002 -0.00005 0.00002 -0.00003 0.00005 0.00016 0.00008 -0.00024 0.00023 0.00016 -0.00020 -0.00027 -0.00052 -0.00053 -0.00054 -0.00010 -0.00011 -0.00011 -0.00008 -0.00009 -0.00016 -0.00051 -0.00052 -0.00059 -0.00025 -0.00015 -0.00058 -0.00047 0.00059 0.00069 0.00058 0.00091 0.00101 0.00090 0.00065 0.00068 0.00073 0.00033 0.00036 0.00041 0.00039 0.00043 0.00041 0.00045 0.00008 0.00034 0.00006 0.00032 -0.00026 0.00010 -0.00024 0.00012 -0.00026 -0.00031 -0.00029 -0.00035 0.00040 0.00037 0.00044 0.00041 -0.00007 -0.00031 -0.00032 -0.00057 0.00033 0.00025 0.00058 0.00049 0.00038 0.00058 0.00044 0.00065 -0.00024 -0.00029 -0.00031 -0.00036 0.00047 0.00035 0.00037 0.00025 -0.00021 -0.00048 -0.00011 -0.00038 -0.00015 -0.00035 -0.00009 -0.00029 -0.00015 -0.00004 0.00009 0.00021 -0.00014 -0.00008 -0.00011 -0.00005 -0.00037 -0.00011 -0.00029 -0.00002 -0.00023 -0.00009 -0.00057 -0.00043 2.40795 2.63869 2.77526 2.77570 2.63806 2.77561 2.77623 2.80951 2.80366 2.63720 2.69279 2.69272 2.69412 2.69557 2.70960 2.70802 2.70784 2.70994 2.65227 2.07093 2.65173 2.07016 2.65221 2.07062 2.64908 2.07091 2.06651 2.06645 2.06629 2.06648 2.75719 2.07392 2.09562 2.08097 2.09615 2.09613 2.09502 2.08099 2.09617 2.08100 2.09515 2.09521 2.09568 2.08104 2.10974 2.09741 2.09524 2.09050 2.09553 2.09678 2.09073 2.06809 2.12497 2.08987 2.12183 2.12185 2.03951 2.12533 2.12129 2.03629 2.11821 2.11725 2.04769 2.11897 2.11716 2.04704 2.12876 2.07639 2.07763 2.13074 2.07702 2.07498 2.12934 2.07532 2.07759 2.13083 2.07854 2.07332 2.11039 2.09994 2.07282 2.11053 2.09927 2.07331 2.11026 2.10131 2.07157 2.11080 2.09908 2.07322 2.19727 2.08448 1.99996 1.95085 1.90959 1.95213 1.88246 1.88335 1.88291 1.95276 1.94976 1.91005 1.88335 1.88274 1.88265 1.95236 1.91030 1.94888 1.88359 1.88333 1.88293 1.94992 1.95172 1.90981 1.88366 1.88342 1.88284 2.15850 2.09458 2.02891 -0.00593 3.12659 3.12649 -0.02418 -1.04435 -3.12824 1.06969 2.10639 0.02250 -2.06275 1.09045 -1.02326 -3.10699 -2.06028 2.10920 0.02547 -0.00878 3.12853 3.11468 -0.03120 1.07399 -3.12248 -1.03879 -2.04953 0.03719 2.12088 -1.03365 1.07983 -3.11830 2.08985 -2.07985 0.00520 0.74576 -2.39302 -2.42019 0.72422 0.51157 -2.65608 -2.60617 0.50937 0.26151 -2.94171 -2.90473 0.17523 3.11621 0.00584 -0.02807 -3.13843 -3.13291 0.05584 0.01136 -3.08307 3.10080 -0.00844 -0.01594 -3.12518 -3.10848 0.06731 0.00832 -3.09907 3.13793 -0.01236 0.00506 3.13796 3.12887 -0.02357 -0.02144 3.10930 -3.14106 -0.01290 0.00465 3.13281 3.13359 -0.02270 -0.01212 3.11478 0.02019 -3.11284 3.13053 -0.00250 0.00965 -3.11871 3.11892 -0.00944 0.01333 -3.11759 3.10770 -0.02322 0.00564 -3.12147 3.11313 -0.01398 -3.10020 0.09399 0.10042 -2.98857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000014 0.003078 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.390244e-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 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 7 18 19 8 20 21 5 6 17 9 11 10 12 13 15 14 16 13 23 14 24 15 25 16 26 27 28 29 30 22 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2743 1.3963 1.4686 1.4688 1.396 1.4688 1.4691 1.4867 1.4836 1.3955 1.4249 1.4249 1.4257 1.4264 1.4339 1.433 1.4329 1.434 1.4035 1.0959 1.4032 1.0955 1.4035 1.0957 1.4018 1.0959 1.0935 1.0935 1.0934 1.0935 1.459 1.0975 1.109 1.1012 1.1092 1.1092 1.1086 1.1012 1.1092 1.1012 1.1087 1.1087 1.109 1.1012 1.1164 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 18 8 8 20 5 5 6 4 4 9 4 4 10 2 2 13 3 3 14 5 5 13 6 6 14 5 5 15 6 6 16 7 7 9 8 8 10 7 7 11 8 8 12 4 4 22 2 2 2 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 3 3 3 41 41 42 1 1 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 18 19 19 20 21 21 6 17 17 9 11 11 10 12 12 13 15 15 14 16 16 13 23 23 14 24 24 15 25 25 16 26 26 9 27 27 10 28 28 11 29 29 12 30 30 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 17 44 44 120.1739 120.0441 119.7801 120.0655 120.1339 119.7928 118.5004 121.7536 119.7314 121.5768 121.5669 116.8561 121.7853 121.5286 116.67 121.3654 121.306 117.3267 121.411 121.3024 117.2861 121.9691 118.9706 119.0365 122.0816 119.0079 118.8847 122.0009 118.9061 119.0389 122.0897 119.091 118.7909 120.915 120.3176 118.7654 120.9263 120.2816 118.7879 120.9082 120.3972 118.6918 120.939 120.2701 118.7859 125.8992 119.4364 114.5791 111.7774 109.4148 111.853 107.854 107.9054 107.8786 111.8852 111.7161 109.4416 107.9054 107.8749 107.8605 111.8604 109.4529 111.663 107.9174 107.907 107.888 111.7226 111.8242 109.427 107.9246 107.914 107.8755 123.6642 120.0062 116.2617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 19 19 7 7 7 19 19 19 7 7 7 18 18 18 20 20 21 21 8 8 8 21 21 21 8 8 8 20 20 20 6 6 17 17 5 5 17 17 5 5 6 6 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 2 2 15 15 2 2 13 13 3 3 16 16 3 3 14 14 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 4 4 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 7 7 7 7 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 6 6 6 6 17 17 17 17 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 13 15 13 15 32 33 34 32 33 34 35 36 37 35 36 37 14 16 14 16 38 39 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-177.6152 5.3903 5.7862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:18,19,20,21,9,11,10,12,13,15,14,16,17,22,5,6,7,8,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2;s3;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s4;s2;s2;s3;s3;s1s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.030847 0.000000 8.774352 9.914751 0.000000 3.616540 5.654301 5.654371 0.000000 4.061030 4.153094 6.584366 1.501207 0.000000 4.838127 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11.292955 12.454783 12.713211 13.310301 4.161075 3.337629 3.774162 1.793311 0.000000 10.401402 12.058042 2.108844 7.668247 8.635619 6.203994 10.875111 3.387571 8.611175 5.828430 9.852832 5.364536 9.765022 4.575653 10.877547 3.964050 8.287111 12.285263 13.227508 2.576036 1.101238 9.706750 7.834156 6.728932 10.091345 5.999919 9.926237 4.735819 11.800729 3.619190 7.820714 11.649531 13.325694 12.247216 13.111343 13.586963 14.076011 3.329111 2.134867 3.369490 1.786935 1.786698 0.000000 2.071981 5.570500 8.482645 2.776082 2.720244 4.222266 4.395562 7.092969 3.743559 5.274699 2.602071 4.933995 4.449410 6.603149 3.547151 6.330474 2.194657 6.649318 6.043293 9.401673 9.205640 1.116407 4.343351 5.239751 2.487437 4.608001 5.385773 7.422491 4.032589 6.985118 3.127134 7.075753 7.518689 6.506893 6.257502 5.538585 7.060442 9.394939 10.424655 9.343685 9.073682 9.079913 10.277120 0.000000 0.4020905 0.1288232 0.1017640 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= 249 249 249 249 249 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12804 LenP2D= 39966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.78D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.257352436803 -920.389213518625 -0.131861081822 -920.515100518633 -0.125887000008 -917.834963890346 2.680136628287 -920.347057118469 -2.512093228122 -920.617357848004 -0.270300729535 -920.625278420096 -0.007920572092 -920.626108956812 -0.000830536716 -920.626512290218 -0.000403333405 -920.626516718984 -0.000004428766 -920.626806385927 -0.000289666943 -920.626806754072 -0.000000368145 -920.626806887527 -0.000000133455 -920.626807112543 -0.000000225016 -920.626807128000 -0.000000015458 -920.626807129610 -0.000000001609 -920.626807129944 -0.000000000334 -920.626807129997 -0.000000000054 -920.626807129979 0.000000000018 -920.626807130 19 9.173546113482e+02 -5.455013387923e+03 1.960449840614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04726912e-01 -2.51497918e+00 1.25645147e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005802233 0.058543285 -0.002542873 -0.004183336 0.002105966 -0.000279431 0.004876067 0.001844737 -0.000410612 0.029456502 0.018432609 -0.000413794 -0.055952774 0.018802224 -0.001487315 0.007762054 0.000664795 -0.000267293 0.032625574 -0.020398573 0.001153729 -0.035216200 -0.016895693 0.001057432 0.016033809 -0.015304491 -0.018945625 -0.005888493 -0.001609550 0.010012494 0.017480931 -0.010426320 0.020623806 -0.004826221 -0.005198734 -0.009425933 -0.007286903 -0.000323533 -0.022436007 0.006974021 0.008044214 0.018237816 -0.003378489 0.007479601 0.021895430 0.010112796 -0.000017765 -0.018946215 0.000567005 0.005469977 -0.000616075 0.002234907 0.001456292 -0.003294104 -0.000357494 -0.002611597 0.003588667 -0.000136844 -0.002482350 0.003635186 -0.002204177 0.001651048 -0.003248552 -0.015545938 -0.040587277 0.001910341 -0.004001557 0.002896882 -0.003867308 0.003944284 0.002041249 0.003583188 -0.004212704 0.002839040 0.003455590 0.003755627 0.002160094 -0.003910612 0.005372154 -0.002959543 -0.002909981 -0.004972957 -0.002107281 0.003279628 0.005156513 -0.002818193 0.003172759 -0.005090812 -0.002228273 -0.003012916 -0.005387074 0.006118673 -0.000277380 -0.006248720 -0.001837723 -0.002937270 0.003904535 -0.001959201 0.003662935 0.003816072 -0.000088059 -0.012445818 0.001200675 -0.002826313 0.012553531 -0.001023848 0.006636666 0.002738243 0.003519503 -0.002704424 -0.003385089 0.001835552 0.006385048 0.002783233 -0.003817286 -0.002327616 -0.003432066 -0.001397609 -0.002780113 0.012530324 -0.003738453 0.000491876 -0.012436957 0.006046864 -0.002541112 -0.002941420 -0.004076114 -0.001489865 0.003632352 0.006466329 -0.009540673 0.000363963 0.058543285 0.011926706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.678738481022 -920.678912785975 -0.000174304952 -920.678911563241 0.000001222734 -920.678735698254 0.000175864987 -920.678735200530 0.000000497724 -920.678736203029 -0.000001002499 -920.678736551078 -0.000000348050 -920.678736590787 -0.000000039708 -920.678736591504 -0.000000000718 -920.678736591724 -0.000000000220 -920.678736591786 -0.000000000061 -920.678736591808 -0.000000000022 -920.678736592 12 9.159250343078e+02 -5.409680710186e+03 1.938568739790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.716522 -14.031796 -14.029775 -9.949864 -9.948863 -9.941849 -9.937601 -9.937133 -9.936390 -9.935443 -9.919255 -9.903124 -9.902809 -9.901853 -9.901615 -9.901517 -9.901344 -9.899833 -9.899243 -9.899218 -9.897882 -9.881352 -0.901087 -0.875058 -0.873395 -0.779970 -0.764119 -0.724460 -0.683474 -0.682236 -0.678653 -0.665466 -0.659844 -0.658288 -0.614351 -0.603486 -0.557307 -0.545941 -0.542379 -0.522273 -0.506864 -0.485413 -0.479431 -0.468009 -0.443817 -0.441047 -0.426332 -0.422044 -0.420503 -0.412222 -0.401494 -0.398893 -0.381697 -0.377224 -0.375499 -0.374521 -0.372295 -0.370792 -0.364575 -0.361255 -0.347552 -0.346511 -0.345423 -0.338279 -0.326387 -0.324194 -0.314238 -0.306806 -0.305000 -0.292807 -0.287136 -0.269660 -0.254835 -0.225479 -0.221297 -0.214028 -0.170798 -0.163109 -0.160684 -0.081108 -0.038092 -0.027891 -0.022052 -0.003816 0.050862 0.063134 0.064636 0.074537 0.077123 0.088636 0.089982 0.094392 0.099389 0.103381 0.119837 0.127297 0.127715 0.133325 0.133889 0.134249 0.135771 0.143643 0.149066 0.151821 0.154439 0.159203 0.163416 0.173981 0.177297 0.177888 0.179495 0.188620 0.193724 0.204550 0.208426 0.208914 0.210142 0.212496 0.214006 0.229174 0.232574 0.234474 0.257555 0.258657 0.278573 0.285033 0.286106 0.295502 0.298801 0.311611 0.313567 0.315585 0.318940 0.321981 0.323627 0.325170 0.331886 0.336366 0.338572 0.341410 0.346986 0.349589 0.353967 0.357672 0.361885 0.370160 0.375382 0.379683 0.384702 0.387756 0.391622 0.396501 0.410924 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13256 0.85916 0.97590 0.86936 1.32316 1.05152 0.98079 0.45726 0.22913 0.37191 1.15907 0.83123 0.80744 0.70124 0.98980 0.98545 1.12112 0.13660 0.12090 0.29853 1.15907 0.83123 0.80793 0.70065 0.95621 1.03411 1.10502 0.09327 0.18462 0.27717 1.17444 0.81376 0.75922 0.43227 0.90118 0.92862 0.73756 -0.16475 -0.09997 0.22549 1.17429 0.81388 0.74312 0.48889 0.88532 0.89059 0.84339 -0.05503 -0.10119 0.02509 1.17431 0.81387 0.74567 0.47916 0.89341 0.87529 0.84848 -0.09532 -0.03485 -0.01822 1.17442 0.81406 0.76579 0.33822 0.83823 0.88435 0.84082 -0.04206 -0.06792 0.05680 1.17442 0.81406 0.76625 0.33576 0.84318 0.86821 0.85193 -0.07473 -0.01209 0.03442 1.17440 0.81391 0.75095 0.57680 0.90505 0.88437 0.81647 0.14989 0.11296 0.22422 1.17440 0.81389 0.75127 0.58390 0.92699 0.85390 0.82469 0.13042 0.14672 0.19599 1.17441 0.81389 0.75152 0.58342 0.88125 0.90297 0.81914 0.10475 0.22144 0.18952 1.17440 0.81392 0.75049 0.58283 0.90632 0.86641 0.83312 0.09150 0.21132 0.20035 1.17431 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0.51057 0.24943 0.51337 0.26925 0.51059 0.25321 0.51330 0.26853 0.51084 0.25293 0.51054 0.25037 0.51078 0.25382 0.51329 0.26897 0.51383 0.29596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250754 -0.151374 -0.149274 0.292185 0.291638 0.318195 0.397286 0.398582 -0.409028 -0.402177 -0.442305 -0.430666 -0.364851 -0.366242 -0.368684 -0.364502 -0.424724 -0.645936 -0.646120 -0.646388 -0.645952 -0.165395 0.255636 0.256221 0.264724 0.247529 0.237094 0.236611 0.239204 0.237457 0.248019 0.234759 0.218055 0.236274 0.234485 0.239997 0.217374 0.236203 0.218172 0.236236 0.239084 0.235406 0.217741 0.190207 0.00000 -7.25103298e-01 -3.66492481e+00 7.02067779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8430 -9.3153 1.7845 9.6621 -72.3690 -152.6958 -131.3940 -11.5457 10.1931 4.7081 46.4506 -33.8762 -12.5744 -11.5457 10.1931 4.7081 -53.6222 -193.8059 22.4900 -33.1291 -115.9629 31.3161 0.1091 -0.3627 46.2268 28.6282 -7901.9467 -3841.8932 -634.4092 6.2378 -34.4256 -260.2128 470.9480 -356.5383 277.9248 -1961.1989 -1770.7307 -633.5916 24.1972 -83.2664 12.2570 0 -920.6787366 4.56E-9 2.183E-5 34.5349085,-25.1861596,-9.3487489,-8.5839485,7.5783487,3.5003473 C01 [X(C19H22N2O1)] -0.7251033 -3.6649248 0.7020678 @ 0.000005182 -0.000106356 0.000001480 -0.000025803 0.000021268 0.000012584 -0.000005718 -0.000014792 0.000001165 -0.000030101 -0.000042609 0.000013772 0.000012414 0.000040595 0.000026608 0.000014100 0.000041747 -0.000019231 0.000033288 -0.000017783 -0.000005194 0.000009098 -0.000022616 -0.000000147 0.000006753 -0.000026714 -0.000014356 0.000000072 0.000003459 0.000019539 -0.000013119 -0.000023128 -0.000005488 -0.000033186 -0.000026377 -0.000016872 -0.000006022 0.000017804 -0.000007825 -0.000001023 -0.000007495 0.000003170 -0.000012456 0.000031522 0.000005314 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-0.000002611 0.000004367 -0.000003859 0.000002420 -0.000002136 -0.000023405 0.000000928 272.2160999999998 AuxInfo=1/0/N:18,19,20,21,9,11,10,12,13,15,14,16,17,22,5,6,7,8,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2;s3;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s4;s2;s2;s3;s3;s1s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000087218 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:18,19,20,21,9,11,10,12,13,15,14,16,17,22,5,6,7,8,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2;s3;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s4;s2;s2;s3;s3;s1s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19842.inp" -scrdir="/scratch/" chk=000087218-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087218 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000192 0.000055 0.086109 0.025970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.165007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1634.5081887414 264 616 264 79 79 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:18,19,20,21,9,11,10,12,13,15,14,16,17,22,5,6,7,8,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2;s3;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s4;s2;s2;s3;s3;s1s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.571053 0.000000 8.834573 9.989833 0.000000 3.701461 5.777788 5.776026 0.000000 4.316229 4.291161 6.630408 1.486742 0.000000 4.893960 6.624051 4.292959 1.483629 2.552762 0.000000 6.380859 1.396346 8.806277 4.381489 2.894827 5.260196 0.000000 7.511843 8.805780 1.395989 4.380150 5.266394 2.896979 7.567404 0.000000 5.510640 3.747954 6.604607 2.541558 1.424933 3.081555 2.468539 5.335014 0.000000 6.147434 6.457711 3.747087 2.542034 3.013537 1.425663 5.198483 2.467619 3.179522 0.000000 4.258530 3.746716 7.822956 2.541449 1.424950 3.760564 2.467681 6.469137 2.428053 4.116780 0.000000 5.162784 7.945004 3.745843 2.539518 3.825370 1.426424 6.580001 2.467515 4.285660 2.427503 5.038826 0.000000 6.410137 2.467776 7.741910 3.836603 2.473483 4.447116 1.433850 6.542881 1.403531 4.342121 2.813135 5.680704 0.000000 7.320136 7.613952 2.467217 3.836312 4.401217 2.475209 6.429576 1.432934 4.394409 1.403233 5.510057 2.812583 5.478119 0.000000 5.372139 2.466309 8.804922 3.836857 2.473850 4.942597 1.432993 7.497122 2.813622 5.066372 1.403499 6.271633 2.448647 6.405972 0.000000 6.508391 8.917167 2.466851 3.833632 4.994907 2.474760 7.596252 1.434016 5.253128 2.812399 6.233992 1.401845 6.594250 2.448209 7.402280 0.000000 2.411176 6.611754 6.566117 1.395517 2.518261 2.490424 5.245981 5.203297 3.721669 3.745473 3.086551 2.984883 4.913499 4.917460 4.451547 4.361299 0.000000 8.700930 1.468567 10.273418 6.638942 5.187388 7.294282 2.483519 9.189216 4.284645 7.004726 4.950902 8.551374 2.881161 8.010233 3.808999 9.399230 7.598508 0.000000 7.922329 1.468815 11.134944 6.635535 5.184507 7.618886 2.482117 9.923586 4.950282 7.499981 4.280114 8.968304 3.809422 8.705041 2.876869 10.005708 7.289250 2.541024 0.000000 9.925096 10.172459 1.468800 6.636410 7.266404 5.187792 9.104840 2.482064 7.103218 4.282268 8.377605 4.949271 8.068506 2.879073 9.209152 3.809007 7.580394 10.354287 11.311740 0.000000 9.313130 11.228140 1.469112 6.634407 7.658040 5.187601 10.002811 2.483191 7.696427 4.950341 8.888103 4.280792 8.906499 3.809563 9.956593 2.879180 7.213701 11.518322 12.384567 2.541646 0.000000 1.274298 6.486657 8.005416 2.542426 3.051291 3.864929 5.233741 6.638337 4.239687 5.060012 3.129549 4.366862 5.172549 6.305838 4.310895 5.759325 1.459011 7.571187 6.974910 9.015364 8.624044 0.000000 5.939436 4.624777 5.900419 2.751540 2.178096 2.833096 3.453774 4.694558 1.095881 2.898976 3.424926 3.815473 2.159616 3.901419 3.909454 4.623455 3.982800 4.906546 5.921571 6.440764 6.935853 4.696112 0.000000 6.354569 5.604660 4.621982 2.755111 2.694975 2.178828 4.414563 3.451259 2.774214 1.095475 3.572678 3.424881 3.699180 2.157364 4.324370 3.907705 4.052186 6.184065 6.602498 4.901492 5.919752 5.198907 2.785292 0.000000 3.706465 4.623156 8.110555 2.750825 2.177274 4.026605 3.452580 6.754572 3.423744 4.512274 1.095721 5.198758 3.908229 5.881701 2.159482 6.428337 2.869322 5.921333 4.901589 8.725862 9.111286 2.769239 4.335272 4.064258 0.000000 4.541405 8.333352 4.619849 2.753227 4.138950 2.180753 6.955791 3.450975 4.717734 3.425425 5.279408 1.095881 6.115461 3.908049 6.563584 2.155434 2.712233 8.991300 9.307915 5.918084 4.898690 3.927554 4.300841 4.338639 5.344706 0.000000 7.354268 2.724029 7.962577 4.695387 3.449892 5.103125 2.198813 6.868533 2.154745 4.870265 3.906321 6.239239 1.093545 5.827498 3.450292 7.015997 5.822881 2.534116 4.186466 8.193540 9.127697 6.119753 2.461676 4.270457 5.001496 6.711466 0.000000 8.250266 7.738068 2.723165 4.695629 5.027505 3.451460 6.673616 2.197579 4.876510 2.154705 6.021919 3.905751 5.760486 1.093521 6.754066 3.449877 5.849267 8.039273 8.819347 2.531263 4.185826 7.200132 4.433169 2.459023 6.440043 5.001322 6.009500 0.000000 5.692443 2.723420 9.724367 4.694760 3.449555 5.854911 2.198805 8.420821 3.906467 5.977979 2.153829 7.175674 3.450663 7.310250 1.093440 8.325367 5.120666 4.185824 2.530371 10.099200 10.883850 4.793291 5.002348 5.198554 2.460424 7.429862 4.374008 7.618743 0.000000 6.935870 9.909852 2.721992 4.692467 5.933468 3.451185 8.582029 2.198446 6.201545 3.905476 7.173559 2.153455 7.555927 3.449542 8.376312 1.093539 5.004742 10.372142 11.006529 4.184533 2.530873 6.333255 5.521991 5.000885 7.319234 2.456256 7.946961 4.372584 9.295456 0.000000 2.624683 7.676536 6.268255 2.158079 3.502010 2.698271 6.301545 4.985115 4.650474 4.003093 4.101055 2.716519 5.912903 4.958497 5.490155 3.985301 1.097479 8.648961 8.347972 7.392639 6.744554 2.159915 4.760893 4.515468 3.762037 2.256014 6.785832 5.950236 6.120921 4.466459 0.000000 9.093612 2.143569 9.658088 6.618599 5.225600 7.060968 2.816591 8.664624 4.194925 6.574343 5.170319 8.316464 2.865635 7.442916 4.170151 9.026627 7.722476 1.108959 3.291738 9.614087 10.948163 7.900360 4.680581 5.724529 6.173583 8.873314 2.329998 7.350981 4.666139 10.019218 8.720401 0.000000 9.560581 2.108190 11.312248 7.672254 6.203274 8.362449 3.387722 10.247349 5.368135 8.047101 5.828209 9.636571 3.965853 9.038840 4.574328 10.486067 8.587086 1.101205 2.575124 11.335426 12.578157 8.476895 6.007706 7.186140 6.729897 10.072000 3.622528 9.014473 4.734934 11.466144 9.648999 1.786409 0.000000 8.578296 2.144714 10.293039 6.626456 5.238563 7.289380 2.828012 9.202505 4.215474 7.135512 5.184053 8.442393 2.882249 8.135794 4.186495 9.307241 7.543191 1.109236 3.277496 10.470098 11.457439 7.463696 4.697322 6.443888 6.198982 8.798805 2.336196 8.258751 4.690179 10.218159 8.595128 1.793480 1.786912 0.000000 8.010128 2.145323 11.003653 6.646948 5.252870 7.581559 2.834499 9.815209 5.193184 7.363051 4.223770 8.974740 4.191926 8.541709 2.886632 9.974234 7.304483 3.276809 1.109230 11.114604 12.293504 7.079606 6.204043 6.400085 4.699903 9.378656 4.689877 8.590562 2.332920 11.006074 8.311534 3.761110 3.328703 4.159739 0.000000 7.350869 2.142780 11.507653 6.587691 5.202349 7.730506 2.805736 10.233893 5.156890 7.809764 4.174738 9.025820 4.163084 9.095823 2.850810 10.165245 7.044217 3.291926 1.108634 11.810722 12.689231 6.518912 6.165996 6.996168 4.665361 9.240447 4.665625 9.328217 2.324053 11.122728 8.108684 4.174275 3.368027 3.762389 1.793212 0.000000 8.959626 2.108753 11.991192 7.669376 6.201048 8.606696 3.386985 10.818760 5.828878 8.425678 5.363796 9.951908 4.576096 9.578161 3.961769 10.952870 8.353824 2.575774 1.101217 12.098462 13.262434 8.023710 6.731653 7.507994 6.002651 10.308099 4.737291 9.627422 3.618475 11.956265 9.419979 3.368410 2.133704 3.329820 1.786877 1.786230 0.000000 9.893871 10.044937 2.145004 6.622776 7.209878 5.240784 8.993713 2.827564 7.168197 4.213487 8.183872 5.183888 8.092204 2.881435 8.999632 4.186333 7.559310 10.319463 11.087511 1.109229 3.273827 8.993463 6.653834 4.690395 8.453799 6.196294 8.304657 2.334047 9.812390 4.687741 7.375761 9.572830 11.267818 10.547766 10.785547 11.607672 11.887064 0.000000 10.871026 11.235547 2.108880 7.670203 8.344087 6.204367 10.184296 3.387063 8.162842 5.366033 9.470555 5.827532 9.122156 3.963994 10.308237 4.575519 8.561063 11.368825 12.389168 1.101213 2.576710 10.003429 7.457781 6.002667 9.806163 6.727208 9.201253 3.619435 11.200352 4.734959 8.304625 10.601007 12.340940 11.465052 12.193856 12.900330 13.159263 1.787354 0.000000 10.086925 9.600409 2.142171 6.613985 7.048002 5.220190 8.616931 2.811210 6.678304 4.188731 8.182276 5.163762 7.520190 2.859189 8.883198 4.166985 7.696764 9.649885 10.798652 1.108709 3.295521 9.084114 5.968343 4.673865 8.659052 6.167348 7.520048 2.323894 9.806089 4.663366 7.658462 8.855953 10.609595 9.746743 10.655159 11.358505 11.521008 1.793291 1.786601 0.000000 8.945590 11.557310 2.143199 6.591420 7.756156 5.213480 10.276668 2.811621 7.991404 5.159023 8.915409 4.187762 9.269703 4.163689 10.077887 2.864819 6.982013 11.973662 12.638416 3.285685 1.108734 8.379330 7.321607 6.163028 9.007500 4.675528 9.606171 4.661280 10.953386 2.341434 6.368243 11.466948 13.040995 11.936408 12.505443 12.874070 13.567977 3.748542 3.362211 4.172331 0.000000 9.212599 11.234048 2.144641 6.640394 7.666040 5.247663 10.009702 2.830505 7.614279 5.190963 8.975028 4.212259 8.834066 4.191232 10.035982 2.877148 7.186231 11.460281 12.447976 3.283719 1.108981 8.533324 6.761618 6.203624 9.260580 4.683679 8.993546 4.692577 11.010084 2.317407 6.744599 10.931877 12.535413 11.292954 12.454783 12.713211 13.310301 4.161075 3.337629 3.774162 1.793311 0.000000 10.401402 12.058042 2.108845 7.668247 8.635619 6.203995 10.875112 3.387571 8.611176 5.828431 9.852833 5.364536 9.765023 4.575653 10.877547 3.964050 8.287112 12.285264 13.227508 2.576036 1.101238 9.706750 7.834156 6.728933 10.091345 5.999919 9.926237 4.735819 11.800729 3.619189 7.820714 11.649531 13.325694 12.247216 13.111343 13.586963 14.076012 3.329112 2.134868 3.369490 1.786935 1.786698 0.000000 2.071980 5.570500 8.482645 2.776082 2.720245 4.222266 4.395562 7.092970 3.743559 5.274699 2.602071 4.933996 4.449411 6.603149 3.547151 6.330474 2.194657 6.649318 6.043293 9.401674 9.205640 1.116407 4.343352 5.239751 2.487437 4.608001 5.385774 7.422491 4.032589 6.985119 3.127134 7.075753 7.518689 6.506893 6.257503 5.538585 7.060443 9.394940 10.424655 9.343685 9.073683 9.079913 10.277120 0.000000 C19H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:18,19,20,21,9,11,10,12,13,15,14,16,17,22,5,6,7,8,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2;s3;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s4;s2;s2;s3;s3;s1s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4020905 0.1288232 0.1017640 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= 15576 NPrTT= 79134 LenC2= 12804 LenP2D= 39966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.78D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.323924682269 -920.318721204579 0.005203477690 -920.487588101437 -0.168866896857 -918.560786502637 1.926801598800 -920.538965325116 -1.978178822480 -920.663590863890 -0.124625538774 -920.673869779557 -0.010278915667 -920.677683841538 -0.003814061981 -920.678547924558 -0.000864083019 -920.678565447764 -0.000017523206 -920.678567574448 -0.000002126684 -920.678768380460 -0.000200806012 -920.678768920241 -0.000000539781 -920.678768776935 0.000000143306 -920.678769205527 -0.000000428592 -920.678769214030 -0.000000008503 -920.678769215829 -0.000000001799 -920.678769216312 -0.000000000483 -920.678769216355 -0.000000000043 -920.678769216342 0.000000000013 -920.678769216 20 9.159248957092e+02 -5.409680629609e+03 1.938568775942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135382. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.32D+03 2.39D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.51D+02 3.14D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.89D+00 1.25D-01. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 9.21D-04 3.84D-03. 84 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.02D-07 2.29D-05. 11 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 7.41D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.99D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 625 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.849 -12.488 296.974 10.933 -1.010 138.178 722.918 -59.455 716.471 35.774 -7.881 246.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4141S 2017-06-16T15:25:52.000+02:00 -18.71652 -14.03177 -14.02979 -9.94987 -9.94887 -9.94185 -9.93760 -9.93713 -9.93639 -9.93544 -9.91926 -9.90312 -9.90281 -9.90185 -9.90161 -9.90152 -9.90135 -9.89983 -9.89924 -9.89923 -9.89788 -9.88136 -0.90109 -0.87505 -0.87340 -0.77997 -0.76412 -0.72446 -0.68347 -0.68224 -0.67865 -0.66547 -0.65984 -0.65829 -0.61435 -0.60349 -0.55731 -0.54594 -0.54238 -0.52227 -0.50686 -0.48542 -0.47943 -0.46801 -0.44382 -0.44105 -0.42633 -0.42204 -0.42050 -0.41222 -0.40150 -0.39889 -0.38170 -0.37722 -0.37550 -0.37452 -0.37230 -0.37079 -0.36458 -0.36125 -0.34755 -0.34651 -0.34542 -0.33828 -0.32639 -0.32419 -0.31424 -0.30681 -0.30500 -0.29281 -0.28714 -0.26966 -0.25483 -0.22548 -0.22130 -0.21403 -0.17080 -0.16311 -0.16068 -0.08111 -0.03809 -0.02789 -0.02205 -0.00381 0.05086 0.06314 0.06462 0.07454 0.07712 0.08864 0.08998 0.09440 0.09940 0.10339 0.11985 0.12732 0.12771 0.13332 0.13394 0.13434 0.13571 0.14364 0.14906 0.15183 0.15444 0.15921 0.16341 0.17398 0.17730 0.17789 0.17950 0.18862 0.19371 0.20455 0.20842 0.20893 0.21014 0.21250 0.21399 0.22918 0.23258 0.23447 0.25753 0.25866 0.27855 0.28502 0.28610 0.29551 0.29883 0.31160 0.31358 0.31558 0.31892 0.32204 0.32362 0.32515 0.33188 0.33638 0.33859 0.34141 0.34699 0.34958 0.35397 0.35768 0.36189 0.37017 0.37540 0.37969 0.38469 0.38774 0.39160 0.39649 0.41095 0.41770 0.42241 0.42765 0.42965 0.43211 0.43775 0.44597 0.45138 0.45405 0.45841 0.46466 0.46973 0.47677 0.49735 0.50505 0.51830 0.51921 0.53261 0.53889 0.54274 0.57320 0.57764 0.59208 0.59460 0.60116 0.60993 0.62944 0.63644 0.64363 0.66073 0.66812 0.67628 0.68153 0.69030 0.72874 0.75022 0.75400 0.76166 0.77591 0.78660 0.81374 0.82796 0.83345 0.83834 0.86999 0.87342 0.89082 0.90406 0.90590 0.91371 0.93640 0.96674 0.97408 0.98735 0.99586 1.01387 1.01801 1.02303 1.04112 1.04841 1.05174 1.05787 1.06854 1.07792 1.09186 1.09375 1.09652 1.11319 1.12236 1.12518 1.13885 1.14412 1.16104 1.17205 1.19864 1.21718 1.26060 1.30292 1.30669 1.31847 1.33172 1.34737 1.40271 1.41529 1.48282 1.49894 1.55620 1.57670 1.71920 22.28302 22.42870 22.50400 22.51861 22.51989 22.55903 22.56259 22.56420 22.57989 22.58767 22.61028 22.61909 22.67582 22.68453 22.74881 22.75263 22.76174 22.79749 22.79875 31.54505 31.54899 41.57719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250745 -0.151587 -0.149207 0.292236 0.291819 0.318203 0.397464 0.398524 -0.409145 -0.402075 -0.442429 -0.430677 -0.365035 -0.366247 -0.368672 -0.364530 -0.424684 -0.645901 -0.646182 -0.646464 -0.645808 -0.165438 0.255676 0.256196 0.264766 0.247513 0.237130 0.236609 0.239211 0.237453 0.247988 0.234773 0.218055 0.236271 0.234534 0.240007 0.217397 0.236230 0.218191 0.236259 0.239067 0.235370 0.217684 0.190199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C C C C C C C C C -0.250745 -0.151587 -0.149207 0.292236 0.291819 0.318203 0.397464 0.398524 -0.153468 -0.145879 -0.177663 -0.183165 -0.127905 -0.129637 -0.129461 -0.127077 -0.176696 0.043198 0.045756 0.044216 0.046314 0.024761 0.00000 5.85756667e-01 -3.75573464e+00 2.50834541e-02 4.18848610e+02 -1.24878309e+01 2.96974161e+02 1.09326711e+01 -1.01021201e+00 1.38177975e+02 -7.1322 -0.9918 0.0003 0.0006 0.0008 6.8567 33.1676 35.5907 43.9764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1388 35.5858 43.9491 49.4482 74.6018 84.0226 90.5118 98.8256 104.4225 119.8617 131.3358 176.2519 182.2809 194.4707 200.2565 215.1287 215.8354 237.3385 267.8426 282.5273 309.3069 328.0370 350.7799 394.5255 421.4046 427.1458 434.1207 435.0217 470.6474 477.6767 511.3369 530.3456 550.4864 579.9439 623.0655 632.1395 655.6865 688.3482 727.4961 742.1424 750.1045 776.4871 807.0834 812.5537 824.1822 825.3119 878.7673 899.6778 942.3717 943.9950 953.3548 956.4738 962.9730 968.2249 973.4258 994.9959 999.1057 1055.4542 1056.8647 1107.8425 1107.9005 1110.5668 1111.3960 1122.7465 1133.6902 1141.8657 1166.2747 1166.7434 1183.7926 1204.6579 1215.0612 1258.6741 1260.0573 1260.6685 1311.5166 1320.9003 1347.4957 1360.0787 1363.9241 1365.4987 1371.0677 1379.2163 1427.6127 1428.6204 1442.4730 1445.2400 1457.9755 1460.2086 1464.2355 1464.3738 1475.7265 1475.7851 1492.0200 1492.6519 1503.5250 1505.1021 1519.5838 1529.7586 1534.8941 1543.9318 1555.1643 1574.2660 1623.3326 1633.0755 2901.6009 2941.1193 2942.0661 2948.6240 2949.8174 3007.3736 3009.0500 3010.7218 3012.2499 3095.9000 3097.8963 3106.5982 3107.5345 3124.9750 3134.4079 3135.4586 3136.4204 3138.9015 3163.5770 3164.1057 3167.8633 3168.5482 4.0409 3.6061 3.6405 3.6810 3.6292 2.9512 3.7896 2.2443 2.4779 1.7332 1.8842 2.8885 3.2424 1.2920 1.1755 2.4131 2.5282 3.2981 3.0067 3.2696 4.2635 4.2003 3.9255 5.7414 3.0430 3.0707 3.1381 3.5307 3.6446 3.6166 2.9829 2.6812 3.5451 3.8659 5.4226 6.9408 3.9396 3.9606 4.7330 4.1989 4.3804 5.1035 1.2599 1.2558 1.7831 1.8716 1.3805 4.4159 3.1277 3.0808 1.3751 1.3503 1.3911 1.4152 1.4870 3.1733 2.7215 1.4990 1.4968 1.2389 1.2381 1.3232 1.3226 3.1554 1.4891 1.6671 1.7513 1.7196 2.0522 1.1361 1.1712 1.9358 2.8007 2.7607 1.4888 1.4132 2.0987 1.6676 3.1128 3.1249 3.6665 3.8129 1.5054 1.3321 2.0701 2.4941 1.2168 1.2304 1.0401 1.0420 1.0466 1.0459 1.1011 1.0998 1.2411 1.1312 2.6974 2.6851 4.2783 6.2492 7.1896 4.4687 5.9201 6.2378 1.0846 1.0370 1.0366 1.0395 1.0393 1.0996 1.0995 1.1025 1.1026 1.0966 1.0960 1.0944 1.0941 1.0894 1.0883 1.0879 1.0883 1.0876 1.0936 1.0937 1.0948 1.0948 0.0026 0.0027 0.0041 0.0053 0.0119 0.0123 0.0183 0.0129 0.0159 0.0147 0.0191 0.0529 0.0635 0.0288 0.0278 0.0658 0.0694 0.1095 0.1271 0.1538 0.2403 0.2663 0.2846 0.5265 0.3184 0.3301 0.3484 0.3937 0.4757 0.4862 0.4595 0.4443 0.6329 0.7661 1.2403 1.6341 0.9979 1.1057 1.4759 1.3626 1.4521 1.8129 0.4835 0.4885 0.7136 0.7511 0.6281 2.1059 1.6365 1.6175 0.7364 0.7278 0.7601 0.7816 0.8302 1.8510 1.6006 0.9838 0.9850 0.8959 0.8954 0.9615 0.9626 2.3435 1.1276 1.2806 1.4035 1.3792 1.6944 0.9714 1.0188 1.8069 2.6200 2.5851 1.5088 1.4528 2.2452 1.8174 3.4118 3.4330 4.0608 4.2734 1.8077 1.6018 2.5378 3.0693 1.5240 1.5457 1.3138 1.3165 1.3428 1.3421 1.4443 1.4438 1.6531 1.5098 3.6698 3.7021 5.9385 8.7767 10.2448 6.5251 9.1917 9.8015 5.3802 5.2852 5.2867 5.3250 5.3280 5.8593 5.8654 5.8879 5.8945 6.1926 6.1974 6.2231 6.2250 6.2678 6.2995 6.3016 6.3078 6.3134 6.4486 6.4511 6.4730 6.4759 1.5085 1.5763 0.2614 0.5030 2.3599 0.6317 1.6888 1.8737 6.2658 1.0142 0.8975 0.2373 4.1102 0.5275 0.1007 1.5776 1.4329 0.6864 4.9417 3.5027 2.6037 6.3806 5.3368 2.5430 2.7678 1.3406 1.4198 4.9407 2.3420 6.9988 13.6364 0.3411 11.0501 6.6220 3.6919 1.7321 7.6369 10.1156 4.6003 0.7994 8.7428 3.4246 9.4340 4.5418 64.3878 72.0578 32.1737 13.9207 10.4499 42.6852 1.8410 1.3198 3.5865 2.1092 0.7239 0.1437 1.6226 24.3963 25.6636 0.3043 0.4241 0.9332 1.0421 59.2675 3.2466 34.5706 3.0848 19.7690 27.6103 226.5842 51.7181 42.4735 27.0615 45.2998 9.8106 0.4924 27.3508 75.7979 121.3300 221.2116 138.1718 203.1928 5.1631 6.2635 0.9076 7.1653 12.0657 9.4692 0.0394 0.1352 22.9597 22.1835 1.0637 2.4863 16.1790 100.3774 74.0624 249.3480 31.3050 9.5044 14.6719 806.4526 716.7498 77.4326 89.9421 99.4894 96.8843 187.5051 96.5084 10.4373 8.6429 72.7052 75.4396 4.1410 3.8324 51.9001 48.2485 11.9749 7.2433 3.6220 10.3636 4.7772 22.3660 23.2572 17.5119 9.8839 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.08 -0.01 -0.09 0.08 0.05 0.08 0.06 0.03 0.00 -0.08 -0.04 0.01 -0.08 -0.06 0.01 -0.05 -0.02 -0.05 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