Gaussian 09 GINC-KIMIK2030 CBGUSER 000189018 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:11,12,8,9,15,16,18,19,7,10,14,17,13,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37OO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s8;s9;s1s2;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18954.inp" -scrdir="/scratch/" chk=000189018.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189018 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 10 13 13 6 6 7 8 9 17 10 20 21 11 22 23 12 24 25 26 27 28 29 30 31 32 33 14 15 16 18 34 19 35 18 19 36 37 1.4661 1.3711 1.2098 1.2191 1.2192 1.4953 1.5024 1.4997 1.4876 1.534 1.1122 1.1117 1.529 1.1138 1.1114 1.5291 1.1144 1.1113 1.1052 1.1024 1.0959 1.0987 1.095 1.0956 1.0987 1.0949 1.4928 1.4037 1.4019 1.3955 1.0959 1.3962 1.0955 1.4019 1.4016 1.0962 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 3 3 4 5 5 5 10 10 20 5 5 5 11 11 22 5 5 5 12 12 24 1 1 1 7 7 26 8 8 8 28 28 29 9 9 9 31 31 32 1 1 2 13 13 15 14 14 18 14 14 19 6 6 18 15 15 17 16 16 17 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 8 9 9 4 17 17 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 15 16 16 18 34 34 19 35 35 18 19 19 17 36 36 17 37 37 117.912 110.9561 112.0913 111.7195 125.1328 117.4427 117.4245 105.9713 113.9786 111.3824 110.1099 109.4104 105.9834 109.8092 108.4272 112.7454 109.0704 110.2406 106.4224 110.1398 107.8123 112.8173 109.0405 110.3014 106.5763 109.0662 101.2612 109.0772 112.9146 113.0007 110.8145 112.1066 110.9347 110.9697 106.8622 107.8789 107.8864 112.2041 110.8408 110.987 106.9623 107.8189 107.823 122.4341 110.3125 127.2534 117.8463 121.3 120.8537 119.7692 119.698 120.5327 119.734 119.7885 120.4775 119.1383 119.1347 121.7271 118.9322 120.9969 120.0709 118.9837 120.9742 120.0421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 3 3 4 4 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 2 2 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 6 6 19 19 6 6 18 18 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 7 26 27 2 14 10 20 21 10 20 21 11 22 23 11 22 23 12 24 25 12 24 25 18 19 18 19 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 16 15 16 18 34 18 34 19 35 19 35 17 36 17 36 17 37 17 37 15 36 15 36 16 37 16 37 77.6079 -163.1262 -46.239 -0.9082 179.0871 94.5006 -26.7448 -146.599 -139.8292 98.9254 -20.9288 -158.9825 -39.9004 77.668 75.1398 -165.7781 -48.2097 72.0066 -169.1242 -51.7194 -162.7419 -43.8727 73.5321 0.0467 -179.9484 -179.9239 0.081 172.8831 61.1417 -65.6241 -63.4097 -175.1511 58.0831 52.6891 -59.0523 174.182 -68.8627 50.5179 170.4371 172.451 -68.1684 51.7508 55.9449 175.3255 -64.7553 -68.0879 51.4207 171.2095 173.7967 -66.6946 53.0942 57.0872 176.5959 -63.6153 -179.5809 0.3843 0.4141 -179.6207 -179.9802 0.0531 0.0545 -179.9122 179.9787 -0.071 -0.0572 179.8932 -0.0013 -179.9885 179.9651 -0.022 0.0067 179.9869 -179.9433 0.0369 179.9553 -0.0574 -0.0497 179.9376 -179.958 0.0616 0.047 -179.9334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9175 LenP2D= 29144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.72D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00298 0.00372 0.00381 0.00418 0.00533 0.00572 0.00812 0.00861 0.01552 0.01604 0.01710 0.02054 0.02075 0.02079 0.02088 0.02101 0.02104 0.02113 0.02116 0.03985 0.04245 0.04624 0.05011 0.05367 0.05392 0.05432 0.05489 0.05526 0.05574 0.05634 0.05636 0.05963 0.08642 0.09315 0.09382 0.09513 0.11596 0.12257 0.12861 0.12886 0.13326 0.15614 0.15788 0.15950 0.16000 0.16000 0.16001 0.16005 0.16012 0.16027 0.16095 0.18412 0.19471 0.20420 0.21661 0.22007 0.22321 0.23054 0.23327 0.24048 0.24651 0.24989 0.25001 0.25014 0.25099 0.25498 0.27862 0.28768 0.29501 0.29563 0.29964 0.31925 0.32151 0.32299 0.32339 0.32363 0.32458 0.32501 0.32627 0.33102 0.33357 0.33447 0.33512 0.33832 0.33881 0.34080 0.34113 0.34145 0.34184 0.34201 0.34244 0.34290 0.34339 0.37021 0.41485 0.41867 0.44910 0.45266 0.45656 0.46624 0.51251 0.63357 0.95775 0.99162 RFO step: Lambda=-3.49592681D-07. 1 2 3 0.00157722 0.00000115 0.00000000 0.00000111 0.00000069 0.00000069 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 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 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 2.82806 2.63000 2.37420 2.43861 2.43892 2.79502 2.81549 2.80827 2.81083 2.91351 2.10488 2.08656 2.91055 2.09026 2.11406 2.91092 2.08804 2.11472 2.07821 2.08527 2.08842 2.08610 2.08984 2.08942 2.08602 2.08991 2.83017 2.68199 2.68206 2.65758 2.06792 2.65932 2.06478 2.66940 2.66907 2.06514 2.06520 2.03240 1.97215 1.99351 1.98911 2.16743 2.05791 2.05785 1.90188 1.96244 1.91757 1.90989 1.89978 1.87129 1.97212 1.88064 1.93782 1.89900 1.91659 1.85307 1.97066 1.87601 1.94479 1.89394 1.91634 1.85747 1.93152 1.82646 1.89847 1.93754 1.93751 1.92907 1.95434 1.92366 1.92550 1.88313 1.87764 1.89787 1.95381 1.92235 1.92749 1.88453 1.87594 1.89800 2.15960 1.95169 2.17185 2.05686 2.12853 2.09779 2.09961 2.07029 2.11329 2.09604 2.08100 2.10614 2.07425 2.07338 2.13556 2.06726 2.12942 2.08651 2.07012 2.12790 2.08517 1.50826 -2.68662 -0.62466 0.03339 -3.11804 1.54120 -0.57938 -2.66199 -2.43051 1.73209 -0.35051 -2.64278 -0.54431 1.47810 1.32678 -2.85793 -0.83553 1.27461 -2.92041 -0.89165 -2.70523 -0.61706 1.41171 -0.00086 3.14029 3.14136 -0.00068 -3.11039 1.15258 -1.00049 -0.95814 -2.97835 1.15177 1.08174 -0.93847 -3.09154 -1.07271 1.02367 3.11978 3.12254 -1.06427 1.03184 1.10122 -3.08559 -0.98948 -1.07237 1.02456 3.12127 3.13301 -1.05325 1.04346 1.10942 -3.07684 -0.98013 -3.13101 0.01125 0.00066 -3.14027 -3.14033 0.00113 0.00061 -3.14112 3.14097 -0.00259 0.00005 3.13968 -0.00052 3.14071 3.14120 -0.00075 -0.00076 3.14094 -3.14037 0.00134 3.14092 -0.00033 -0.00021 -3.14146 -3.14027 0.00121 0.00086 -3.14085 0.00003 0.00013 0.00019 0.00018 0.00018 0.00007 0.00000 0.00003 0.00013 -0.00001 -0.00004 -0.00002 0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00006 0.00000 0.00007 -0.00001 -0.00004 -0.00005 -0.00002 -0.00002 0.00005 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 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-0.00047 -0.00037 -0.00056 -0.00073 -0.00064 -0.00082 -0.00102 -0.00098 -0.00105 -0.00094 -0.00090 -0.00097 0.00026 0.00013 0.00004 0.00009 -0.00005 -0.00013 0.00008 0.00008 -0.00018 -0.00017 -0.00044 -0.00059 -0.00033 -0.00067 -0.00082 -0.00056 -0.00052 -0.00067 -0.00041 -0.00105 -0.00096 -0.00099 -0.00096 -0.00087 -0.00091 -0.00105 -0.00096 -0.00099 -0.00175 -0.00146 -0.00166 -0.00161 -0.00132 -0.00152 -0.00161 -0.00132 -0.00152 -0.00091 -0.00095 0.00005 0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00007 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00004 0.00004 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 2.82816 2.63028 2.37444 2.43886 2.43917 2.79529 2.81556 2.80840 2.81135 2.91351 2.10478 2.08650 2.91067 2.09024 2.11406 2.91101 2.08799 2.11477 2.07822 2.08523 2.08840 2.08606 2.08986 2.08939 2.08601 2.08993 2.83012 2.68203 2.68210 2.65772 2.06791 2.65948 2.06476 2.66931 2.66896 2.06507 2.06514 2.03249 1.97210 1.99365 1.98887 2.16730 2.05795 2.05794 1.90170 1.96229 1.91777 1.90999 1.89970 1.87141 1.97224 1.88048 1.93776 1.89906 1.91658 1.85312 1.97088 1.87585 1.94474 1.89381 1.91641 1.85749 1.93170 1.82669 1.89843 1.93712 1.93756 1.92907 1.95434 1.92354 1.92551 1.88326 1.87759 1.89790 1.95403 1.92220 1.92740 1.88473 1.87581 1.89796 2.15943 1.95191 2.17181 2.05690 2.12849 2.09779 2.09965 2.07015 2.11339 2.09608 2.08093 2.10618 2.07407 2.07321 2.13591 2.06704 2.12955 2.08659 2.06990 2.12805 2.08524 1.50774 -2.68741 -0.62534 0.03262 -3.11785 1.54073 -0.57976 -2.66255 -2.43124 1.73145 -0.35134 -2.64380 -0.54529 1.47705 1.32584 -2.85883 -0.83649 1.27486 -2.92028 -0.89161 -2.70514 -0.61710 1.41157 -0.00078 3.14037 3.14118 -0.00086 -3.11084 1.15200 -1.00082 -0.95881 -2.97917 1.15120 1.08122 -0.93914 -3.09195 -1.07375 1.02271 3.11879 3.12157 -1.06515 1.03093 1.10017 -3.08655 -0.99047 -1.07412 1.02309 3.11961 3.13140 -1.05457 1.04194 1.10782 -3.07816 -0.98164 -3.13193 0.01029 0.00072 -3.14025 -3.14038 0.00111 0.00059 -3.14109 3.14103 -0.00259 0.00008 3.13965 -0.00053 3.14073 3.14116 -0.00077 -0.00079 3.14091 -3.14032 0.00137 3.14093 -0.00033 -0.00020 -3.14147 -3.14027 0.00122 0.00086 -3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000034 0.005262 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.036997e-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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 10 13 13 6 6 7 8 9 17 10 20 21 11 22 23 12 24 25 26 27 28 29 30 31 32 33 14 15 16 18 34 19 35 18 19 36 37 1.4965 1.3917 1.2564 1.2905 1.2906 1.4791 1.4899 1.4861 1.4874 1.5418 1.1139 1.1042 1.5402 1.1061 1.1187 1.5404 1.1049 1.1191 1.0997 1.1035 1.1051 1.1039 1.1059 1.1057 1.1039 1.1059 1.4977 1.4192 1.4193 1.4063 1.0943 1.4073 1.0926 1.4126 1.4124 1.0928 1.0929 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 7 7 8 3 3 4 5 5 5 10 10 20 5 5 5 11 11 22 5 5 5 12 12 24 1 1 1 7 7 26 8 8 8 28 28 29 9 9 9 31 31 32 1 1 2 13 13 15 14 14 18 14 14 19 6 6 18 15 15 17 16 16 17 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 8 9 9 4 17 17 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 15 16 16 18 34 34 19 35 35 18 19 19 17 36 36 17 37 37 116.4481 112.9961 114.2197 113.9679 124.1846 117.9095 117.9059 108.9696 112.4395 109.8689 109.4288 108.8493 107.2173 112.9939 107.7528 111.0291 108.8045 109.8126 106.173 112.9103 107.4872 111.4284 108.5149 109.798 106.425 110.6681 104.6482 108.7745 111.0127 111.0112 110.5274 111.9754 110.2175 110.323 107.8952 107.5809 108.7398 111.9453 110.1428 110.437 107.9758 107.4836 108.7472 123.7357 111.8237 124.438 117.8496 121.956 120.1945 120.2988 118.6189 121.0823 120.0942 119.2326 120.6731 118.8457 118.7958 122.3585 118.4452 122.0066 119.5482 118.6089 121.9199 119.4712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 3 3 4 4 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 2 2 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 6 6 19 19 6 6 18 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 7 26 27 2 14 10 20 21 10 20 21 11 22 23 11 22 23 12 24 25 12 24 25 18 19 18 19 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 16 15 16 18 34 18 34 19 35 19 35 17 36 17 36 17 37 17 37 15 36 15 36 16 37 16 86.4168 -153.9321 -35.7904 1.9128 -178.6508 88.3042 -33.1963 -152.5208 -139.2579 99.2416 -20.0829 -151.4204 -31.1868 84.6887 76.0188 -163.7476 -47.8721 73.0295 -167.327 -51.0876 -154.9981 -35.3547 80.8848 -0.049 179.9253 179.9866 -0.0391 -178.2125 66.0382 -57.3237 -54.8974 -170.6467 65.9914 61.9792 -53.7702 -177.1321 -61.4616 58.652 178.7505 178.9081 -60.9783 59.1202 63.0951 -176.7913 -56.6928 -61.4421 58.7027 178.8355 179.5083 -60.3468 59.7859 63.5652 -176.2899 -56.1572 -179.3938 0.6443 0.0379 -179.924 -179.9279 0.0647 0.0348 -179.9727 179.9641 -0.1483 0.0031 179.8906 -0.0301 179.9496 179.9776 -0.0427 -0.0437 179.9629 -179.9297 0.0769 179.9613 -0.0189 -0.0121 -179.9923 -179.9243 0.0692 0.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15009999999984 AuxInfo=1/0/N:11,12,8,9,15,16,18,19,7,10,14,17,13,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37OO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s8;s9;s1s2;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263329 0.000000 7.206658 7.015687 0.000000 6.827840 7.325614 2.164045 0.000000 3.717196 4.318422 10.682131 10.381072 0.000000 6.383909 6.534985 1.219054 1.219182 9.925954 0.000000 2.443773 3.132301 9.210039 8.942114 1.495275 8.462528 0.000000 4.529961 4.419017 11.246147 11.199619 1.502387 10.611761 2.469805 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1.105672 5.696173 6.674453 7.952622 6.621187 8.941646 9.010100 7.852933 3.814023 2.201456 4.892841 4.685668 3.099866 2.576852 3.326096 4.542737 4.869626 5.070936 6.080082 0.000000 5.299625 6.709009 12.476409 11.743210 2.778324 11.495196 3.569673 3.988224 2.182303 4.089836 4.156694 1.103873 6.461315 7.644215 8.897557 7.747196 10.118928 10.070128 9.063866 4.573289 3.373671 4.743166 4.591586 2.501326 3.106196 3.563719 4.626407 3.821031 4.027760 5.254901 1.787286 0.000000 6.143621 7.500821 12.928064 12.156184 3.472697 11.949774 4.134433 4.636903 2.187599 5.116906 5.028013 1.105932 7.230141 8.304835 9.518088 8.349037 10.630694 10.624563 9.585410 4.909349 3.636711 5.531735 4.841455 2.503123 2.506586 4.813434 5.788321 4.497045 5.247807 6.045712 1.783350 1.796201 0.000000 4.032899 2.533118 4.859081 5.785139 6.802764 4.675879 5.614196 6.764972 8.022342 5.052306 7.969731 8.727697 2.667921 2.167840 1.094294 3.441672 3.426429 2.182718 3.932642 4.971563 6.092482 5.833400 6.994265 8.793646 7.965329 5.927439 4.888961 8.909108 7.981354 8.152311 8.225220 9.040466 9.685142 0.000000 2.402603 4.017957 5.781755 4.850260 5.947711 4.670742 4.560894 6.829998 6.781996 3.805371 8.028439 6.691905 2.763807 2.173215 3.444454 1.092633 3.424301 3.935047 2.177843 4.668685 4.328116 6.359482 7.339051 7.812616 6.863141 3.974586 4.490708 8.662312 7.816863 8.736978 5.799216 6.941843 7.563262 4.331811 0.000000 5.832705 4.969747 2.428411 3.973388 9.045983 2.692262 7.715422 9.185893 10.149234 7.134933 10.447347 10.678372 4.688509 3.453975 2.191156 3.934952 2.170767 1.092823 3.453420 7.116508 7.948170 8.312845 9.378832 11.021583 9.998525 7.860165 7.165488 11.348539 10.435171 10.681787 10.004595 11.044212 11.581055 2.550518 5.027526 0.000000 4.842815 5.862114 3.970772 2.425065 8.414153 2.689698 6.978873 9.226852 9.192448 6.305725 10.484906 9.082112 4.737618 3.452381 3.931093 2.191120 2.169807 3.452928 1.092858 6.901660 6.684533 8.683463 9.632146 10.248179 9.137474 6.506412 6.892527 11.148299 10.302323 11.127571 8.119832 9.395270 9.867092 5.025199 2.542508 4.335279 0.000000 1.0828199 0.1100897 0.1028797 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9113 LenP2D= 28888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.13D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -914.826749066351 -914.904283283551 -0.077534217201 -913.071834437995 1.832448845556 -915.062111162679 -1.990276724684 -913.851388982945 1.210722179734 -915.278569435181 -1.427180452236 -915.306296549602 -0.027727114420 -915.315341834974 -0.009045285372 -915.315601219680 -0.000259384707 -915.316106483198 -0.000505263518 -915.316218348163 -0.000111864964 -915.316237150336 -0.000018802173 -915.316245302892 -0.000008152556 -915.316247896645 -0.000002593753 -915.316225494308 0.000022402337 -915.316225382979 0.000000111329 -915.316225778573 -0.000000395594 -915.316225800214 -0.000000021641 -915.316225836866 -0.000000036653 -915.316225838956 -0.000000002089 -915.316225839469 -0.000000000514 -915.316225839576 -0.000000000106 -915.316225839573 0.000000000003 -915.316225840 23 9.120031548426e+02 -4.873774906360e+03 1.678251474542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96920401e+00 1.69089566e-01 6.18855888e-02 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 8 8 8 8 7 7 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 0.010634904 0.012242208 -0.012530532 -0.021036831 -0.055522431 0.038697926 0.057905590 -0.055598532 0.053962712 0.025631744 0.075263233 -0.054965791 0.001395479 0.000009428 0.020579113 -0.069733106 -0.016430346 0.000845404 -0.005869376 0.001765397 -0.005399737 0.003811409 -0.000919086 -0.010670078 -0.005441876 -0.005395557 -0.008954585 0.001207550 0.007153847 -0.004004707 -0.002535930 -0.003056326 -0.001748948 -0.002144487 0.002352903 -0.002325741 0.024574165 0.041562913 -0.028417238 -0.010471407 -0.006497319 0.003425681 -0.000580294 -0.007566988 0.005879957 -0.004130082 0.008740423 -0.007531771 -0.006380323 -0.001675586 0.000198564 0.010486849 -0.006963590 0.007252702 0.005896825 0.010269961 -0.007111539 -0.003153969 -0.001356455 -0.000996866 -0.002604327 -0.003684556 -0.003729365 -0.002060617 0.004636170 0.000173714 0.000735563 0.001933557 0.003488015 0.006216062 0.001107549 -0.000485303 0.001884154 -0.000690612 0.003803651 -0.007554346 -0.002618217 0.004867304 -0.003006101 -0.000963789 0.001370549 -0.004622768 0.002760262 0.002500630 0.003011853 -0.000009070 -0.003217196 -0.002914119 -0.006055934 0.002964188 0.005631078 0.002597963 0.001474259 -0.002029785 -0.002789971 -0.002727353 -0.003351295 0.005956853 0.002718888 -0.000984362 0.001124176 -0.001003894 0.001125147 -0.001863711 0.001639089 -0.000201206 0.001921088 -0.001539979 0.000658236 -0.001739854 0.001518278 0.075263233 0.017660816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.338124304442 -915.338196334471 -0.000072030029 -915.338195724295 0.000000610176 -915.338264993929 -0.000069269634 -915.338262418257 0.000002575672 -915.338265294325 -0.000002876068 -915.338265209161 0.000000085164 -915.338265329888 -0.000000120727 -915.338265335550 -0.000000005663 -915.338265335770 -0.000000000219 -915.338265335827 -0.000000000057 -915.338265335804 0.000000000023 -915.338265336 12 9.110409008791e+02 -4.836762946574e+03 1.660382090192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822350 -18.808936 -18.808891 -18.776870 -14.219314 -13.996294 -10.047743 -9.989596 -9.961548 -9.959688 -9.949470 -9.949330 -9.946472 -9.945550 -9.932865 -9.926264 -9.924349 -9.889501 -9.886515 -1.118326 -1.023432 -0.963150 -0.946262 -0.844160 -0.830309 -0.761031 -0.719336 -0.709233 -0.692571 -0.672853 -0.646482 -0.599316 -0.588117 -0.565810 -0.560445 -0.528172 -0.515325 -0.505348 -0.485947 -0.476990 -0.463095 -0.446321 -0.436649 -0.432334 -0.430999 -0.418824 -0.414487 -0.411745 -0.407393 -0.399309 -0.387082 -0.376978 -0.369141 -0.355205 -0.346383 -0.342620 -0.340863 -0.328591 -0.321440 -0.318198 -0.311297 -0.298443 -0.296313 -0.278305 -0.272703 -0.269594 -0.264822 -0.264645 -0.248305 -0.245786 -0.169512 -0.151207 -0.094543 -0.075136 -0.013831 0.032427 0.050014 0.076646 0.078608 0.080275 0.082576 0.094034 0.095939 0.110662 0.115851 0.118564 0.126814 0.130588 0.132304 0.139084 0.142631 0.144645 0.147623 0.158189 0.164664 0.168757 0.171441 0.175664 0.178234 0.183171 0.184833 0.195390 0.199130 0.203769 0.204568 0.212758 0.218155 0.236423 0.237464 0.247555 0.257929 0.263494 0.267996 0.275190 0.290880 0.292784 0.299948 0.302927 0.304368 0.307401 0.308146 0.321353 0.327875 0.335189 0.336319 0.341517 0.355550 0.361474 0.365537 0.376585 0.382713 0.384233 0.397073 0.399895 0.401198 0.411841 0.420257 0.431845 0.434359 0.448467 0.457562 0.466527 0.472921 0.485211 0.489419 0.501232 0.511338 0.536237 0.543188 0.549676 0.567273 0.589910 0.602790 0.633437 0.654924 0.662847 0.671010 0.680942 0.709863 0.724952 0.729501 0.749512 0.763156 0.790630 0.806500 0.819400 0.840765 0.856186 0.871422 0.880041 0.892411 0.894334 0.909447 0.910305 0.930267 0.947700 0.961318 0.964682 0.971489 1.005516 1.019992 1.037930 1.048469 1.062910 1.070502 1.078868 1.090491 1.100075 1.114118 1.124509 1.159942 1.177529 1.188986 1.207346 1.236031 1.260326 1.281186 1.330819 1.355659 1.369157 1.380468 1.439599 1.498293 1.535274 1.683577 1.734475 1.753330 22.233438 22.455678 22.480005 22.515652 22.538709 22.548301 22.551004 22.611673 22.623753 22.633951 22.641577 22.687924 22.739497 31.333039 31.528942 41.440091 41.503183 41.541096 41.545396 29.115606 29.116598 29.116952 29.117016 22.046798 22.049764 15.956113 15.954827 15.958159 15.953582 15.953917 15.954333 15.954206 15.954278 15.957790 15.959364 15.959258 15.957108 15.957115 2.499285 2.483506 2.820141 2.808991 1.725388 1.582395 1.810816 1.636623 1.619353 1.394051 1.800779 1.680454 1.676756 1.611451 1.397338 1.856073 1.368023 1.359093 2.042102 1.906519 1.708949 1.911952 1.290246 1.862138 1.364870 1.529520 1.421733 1.279717 1.500172 1.722116 1.118227 1.107648 1.528469 1.248080 1.256426 1.261085 1.368382 1.341966 1.335793 1.468245 1.256647 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85929 0.94797 0.90462 1.02304 1.18666 1.20834 0.23068 0.36950 0.41414 1.13253 0.85915 0.97535 0.85897 1.26519 1.05930 1.04980 0.40343 0.28000 0.36215 1.13277 0.85882 0.99216 0.93101 1.20695 1.06651 1.01071 0.36259 0.31133 0.32832 1.13277 0.85882 0.99211 0.93067 1.31680 0.93771 1.02988 0.42227 0.24215 0.33889 1.15936 0.83098 0.82501 0.74905 0.89764 0.90459 1.21483 0.05872 0.04381 0.42530 1.15967 0.83046 0.89541 0.64588 1.00384 0.94837 0.95511 0.17821 0.11581 0.23984 1.17432 0.81422 0.73512 0.62708 0.80014 0.94053 0.89751 0.03886 0.19515 0.14974 1.17436 0.81426 0.73415 0.62113 0.91124 0.81339 0.89637 0.12010 0.08304 0.16865 1.17436 0.81428 0.73454 0.61463 0.89125 0.83484 0.89542 0.16290 0.05553 0.15183 1.17450 0.81402 0.75562 0.61569 0.64063 0.98145 0.94084 0.04366 0.18693 0.15208 1.17426 0.81435 0.72721 0.67491 0.88326 0.90738 0.91422 0.15466 0.20444 0.21216 1.17426 0.81434 0.72724 0.67807 0.91670 0.88997 0.89767 0.22247 0.16531 0.18387 1.17459 0.81387 0.80403 0.22793 0.90188 0.80026 0.75371 0.06821 0.11124 0.14509 1.17438 0.81386 0.75770 0.48667 0.89048 0.89128 0.81661 -0.05485 -0.11695 0.10613 1.17440 0.81400 0.75475 0.57459 0.91599 0.90208 0.78851 0.04016 0.16911 0.18782 1.17440 0.81398 0.75415 0.58100 0.93041 0.88425 0.79234 0.05705 0.12559 0.19784 1.17443 0.81399 0.77243 0.35893 0.77508 0.92213 0.86514 -0.06451 -0.10746 0.10205 1.17438 0.81404 0.75535 0.56525 0.94058 0.87906 0.79606 0.10863 0.12387 0.19246 1.17438 0.81404 0.75529 0.55967 0.92126 0.90124 0.79302 0.07527 0.16334 0.18705 0.51289 0.25111 0.51613 0.26425 0.51676 0.25875 0.51283 0.29198 0.51764 0.27288 0.51308 0.29359 0.51418 0.24134 0.51063 0.25376 0.51230 0.28034 0.50912 0.26557 0.50916 0.27991 0.51253 0.27988 0.50901 0.26264 0.50917 0.28007 0.50811 0.20993 0.50969 0.20771 0.50584 0.20308 0.50597 0.20444 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 O O O O N N 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 -0.276634 -0.245867 -0.201165 -0.202066 -0.109288 0.027393 -0.372678 -0.336697 -0.329572 -0.305427 -0.666850 -0.669906 0.199183 0.234684 -0.321400 -0.311004 0.387792 -0.349676 -0.344562 0.236000 0.219629 0.224495 0.195187 0.209478 0.193331 0.244478 0.235612 0.207358 0.225310 0.210930 0.207598 0.228351 0.210761 0.281960 0.282601 0.291079 0.289583 0.00000 -2.21438826e+00 3.24585265e-01 1.34554340e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6284 0.8250 0.0342 5.6887 -139.7542 -112.4017 -112.0113 -7.8677 -3.4321 -0.3863 -18.3651 8.9874 9.3778 -7.8677 -3.4321 -0.3863 -266.5211 -7.6839 -14.3061 22.5395 -28.3729 8.2726 29.4955 -4.0689 -3.3800 -3.1849 -13396.8020 -1121.0866 -376.2703 -121.0717 -92.9292 81.8662 91.5564 104.0940 99.1061 -2107.7974 -1992.2545 -242.7616 64.0283 38.8288 43.3254 0 -915.3382653 3.693E-9 5.757E-5 -13.6540392,6.6819101,6.9721291,-5.8494641,-2.5516896,-0.2872048 C01 [X(C13H18N2O4)] -2.2143883 0.3245853 0.0134554 @ -0.000090750 0.000063127 -0.000012432 -0.000095382 -0.000129110 0.000101288 0.000113888 -0.000114352 0.000077880 0.000079277 0.000138568 -0.000073634 -0.000003449 -0.000044042 0.000005584 -0.000068848 -0.000007754 0.000007104 0.000074509 0.000051681 0.000020418 -0.000005168 0.000010301 0.000003379 -0.000034297 -0.000019094 0.000002478 0.000010588 -0.000033312 -0.000019113 -0.000052277 -0.000007962 -0.000035789 0.000021380 0.000023916 -0.000035463 0.000239656 0.000067946 -0.000111997 -0.000048997 -0.000028862 0.000036745 -0.000025960 0.000004856 -0.000001476 -0.000055837 -0.000022126 0.000008231 -0.000288655 -0.000055051 -0.000017701 0.000150794 -0.000017258 0.000028663 0.000149879 0.000065864 -0.000018444 -0.000027477 0.000004826 -0.000028136 0.000020827 -0.000019827 -0.000003738 0.000008709 0.000009112 -0.000008288 -0.000002586 0.000003851 -0.000009005 0.000011383 0.000005332 -0.000005761 0.000007975 -0.000000114 0.000015616 -0.000037756 0.000019459 0.000016085 0.000001159 0.000020152 0.000000086 0.000009208 -0.000003680 0.000010473 0.000008945 0.000008823 0.000016172 -0.000005176 -0.000002995 -0.000003219 -0.000025934 0.000023467 0.000019359 -0.000006107 -0.000006643 0.000016386 0.000000202 0.000004722 0.000002819 -0.000019454 0.000002672 -0.000010274 -0.000003249 -0.000009274 0.000006008 -0.000010587 0.000013741 -0.000014096 -0.000000432 -0.000020961 0.000013790 248.15009999999984 AuxInfo=1/0/N:11,12,8,9,15,16,18,19,7,10,14,17,13,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37OO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s8;s9;s1s2;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000189018 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:11,12,8,9,15,16,18,19,7,10,14,17,13,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37OO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s8;s9;s1s2;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25369.inp" -scrdir="/scratch/" chk=000189018-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 000189018 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000335 0.000079 0.082641 0.028215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.158874e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.0016560222 226 528 226 71 71 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 37 37 37 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 0 248.15009999999984 AuxInfo=1/0/N:11,12,8,9,15,16,18,19,7,10,14,17,13,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37OO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s8;s9;s1s2;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336137 0.000000 7.337338 7.056454 0.000000 6.947142 7.407084 2.280906 0.000000 3.786650 4.387621 10.810922 10.538030 0.000000 6.459262 6.547414 1.290457 1.290621 10.021111 0.000000 2.499090 3.371146 9.387136 9.077844 1.479059 8.573731 0.000000 4.512494 4.336251 11.174982 11.191645 1.489893 10.525947 2.475718 0.000000 4.893652 5.720423 11.787154 11.365714 1.486073 10.944804 2.489864 2.495402 0.000000 1.496548 2.772054 8.784149 8.442671 2.459104 7.942719 1.541765 3.233238 3.696535 0.000000 5.663967 5.497838 12.478231 12.493570 2.526814 11.830668 3.792078 1.540199 3.191884 4.255129 0.000000 5.127233 6.490309 12.089855 11.381902 2.522598 11.125641 3.156733 3.822218 1.540393 4.037169 4.313914 0.000000 1.391735 1.256370 6.475741 6.493601 4.506792 5.779591 3.238458 4.853833 5.724504 2.455988 6.069392 6.226115 0.000000 2.393664 2.439182 5.018646 5.017387 5.877626 4.282668 4.505451 6.304733 6.980472 3.780422 7.559191 7.353941 1.497660 0.000000 3.695703 2.879474 4.180166 4.803522 6.895843 3.780076 5.581310 7.089931 8.044462 4.949917 8.342440 8.575511 2.498630 1.419247 0.000000 2.767649 3.711732 4.806041 4.180079 6.424620 3.781722 4.999737 7.118851 7.361363 4.262700 8.367957 7.457702 2.550957 1.419286 2.460646 0.000000 5.006607 5.087851 2.382147 2.382241 8.566805 1.487428 7.132709 9.053434 9.537222 6.479541 10.346122 9.768595 4.292241 2.795241 2.421906 2.424605 0.000000 4.844345 4.285281 2.774657 3.652886 8.196112 2.497041 6.827512 8.459559 9.276596 6.206157 9.734501 9.719084 3.800448 2.450705 1.406331 2.842591 1.412584 0.000000 4.174891 4.886423 3.652165 2.773512 7.801734 2.496249 6.358217 8.484278 8.687761 5.669799 9.756864 8.743000 3.834536 2.449022 2.838720 1.407253 1.412409 2.475068 0.000000 2.707104 2.883773 8.905189 8.814974 2.164712 8.199945 1.113854 2.599884 3.108752 2.181784 4.102800 4.038931 2.967716 4.183827 5.056345 4.883295 6.768437 6.314545 6.176174 0.000000 2.750766 4.108660 9.394069 8.860372 2.125295 8.490578 1.104161 3.379696 2.518468 2.167074 4.635071 2.764678 3.689305 4.709140 5.887197 4.914615 7.113643 7.004036 6.204124 1.785475 0.000000 3.998312 3.407071 10.386251 10.543485 2.109090 9.802258 2.508665 1.106117 3.407256 2.875999 2.166566 4.621038 4.097477 5.565346 6.239764 6.518938 8.325406 7.633572 7.864951 2.409077 3.578595 0.000000 5.131347 4.747439 11.392764 11.502479 2.160441 10.801773 2.962705 1.118712 2.693907 4.020660 2.189009 4.203743 5.329719 6.701098 7.375121 7.556837 9.359240 8.713221 8.868866 2.755294 3.725024 1.778863 0.000000 5.812117 6.419924 12.752915 12.407954 2.101464 11.946743 3.403514 2.548786 1.104943 4.505818 2.747646 2.162101 6.573834 7.901030 8.908271 8.366408 10.520747 10.184695 9.711955 3.931001 3.595857 3.622068 2.652257 0.000000 5.144517 5.849002 11.599482 11.218819 2.162369 10.790688 2.719883 2.956348 1.119063 4.170391 3.904846 2.189253 5.847880 6.995640 7.985161 7.374916 9.425869 9.161391 8.631970 3.010420 2.558556 3.797028 2.751731 1.781143 0.000000 2.069176 3.762471 9.335388 8.769036 2.772260 8.401942 2.191447 3.783275 3.789820 1.099743 4.541778 3.729854 3.286394 4.437382 5.709960 4.643269 6.982810 6.879476 6.018046 3.099335 2.476875 3.624906 4.674946 4.578797 4.440482 0.000000 2.126100 2.441327 9.006701 8.892694 2.703611 8.274984 2.194243 2.971739 4.137124 1.103475 3.814343 4.697746 2.576971 4.025536 4.991536 4.767846 6.794366 6.328999 6.152934 2.571091 3.092939 2.335790 3.856153 4.746512 4.687403 1.810569 0.000000 6.368785 6.432704 13.317278 13.226796 2.831676 12.622282 4.268463 2.206236 2.953735 4.924944 1.105147 3.983627 6.906038 8.375611 9.228103 9.087210 11.144369 10.602709 10.480034 4.670215 4.922001 3.103221 2.573800 2.174863 3.684831 5.076433 4.665450 0.000000 5.465237 5.474320 12.419025 12.359198 2.782875 11.732963 3.940699 2.183118 3.618235 4.020740 1.103917 4.433454 5.965952 7.455671 8.301849 8.206101 10.246898 9.687435 9.605296 4.438257 4.789852 2.511455 3.106767 3.304915 4.509832 4.118844 3.488872 1.785982 0.000000 6.344281 5.788060 12.826715 13.023351 3.475919 12.274088 4.604453 2.185947 4.160792 5.023177 1.105895 5.377980 6.544714 8.027177 8.655444 8.967384 10.795820 10.058687 10.330262 4.709816 5.522612 2.501884 2.508078 3.651809 4.726996 5.428936 4.420875 1.784005 1.796124 0.000000 4.516661 6.154312 11.266462 10.437561 2.827533 10.254056 2.910215 4.282023 2.206432 3.681022 5.019569 1.105673 5.696173 6.674453 7.952623 6.621187 8.941646 9.010101 7.852933 3.814024 2.201456 4.892841 4.685668 3.099866 2.576852 3.326097 4.542737 4.869626 5.070936 6.080082 0.000000 5.299625 6.709009 12.476410 11.743211 2.778324 11.495197 3.569674 3.988225 2.182304 4.089837 4.156694 1.103873 6.461315 7.644216 8.897558 7.747196 10.118928 10.070129 9.063866 4.573289 3.373671 4.743165 4.591587 2.501327 3.106197 3.563719 4.626407 3.821031 4.027760 5.254901 1.787287 0.000000 6.143620 7.500820 12.928064 12.156184 3.472697 11.949774 4.134433 4.636903 2.187599 5.116905 5.028014 1.105932 7.230141 8.304835 9.518088 8.349037 10.630693 10.624563 9.585409 4.909349 3.636711 5.531735 4.841455 2.503123 2.506586 4.813434 5.788321 4.497045 5.247807 6.045713 1.783349 1.796202 0.000000 4.032900 2.533119 4.859081 5.785139 6.802764 4.675880 5.614196 6.764972 8.022343 5.052307 7.969731 8.727698 2.667921 2.167840 1.094294 3.441672 3.426429 2.182718 3.932642 4.971563 6.092482 5.833401 6.994265 8.793647 7.965329 5.927439 4.888962 8.909109 7.981354 8.152311 8.225220 9.040467 9.685142 0.000000 2.402603 4.017957 5.781755 4.850260 5.947711 4.670742 4.560894 6.829998 6.781997 3.805371 8.028440 6.691906 2.763807 2.173215 3.444454 1.092633 3.424301 3.935046 2.177843 4.668686 4.328117 6.359482 7.339052 7.812617 6.863141 3.974586 4.490708 8.662312 7.816863 8.736978 5.799217 6.941844 7.563262 4.331811 0.000000 5.832705 4.969747 2.428410 3.973388 9.045983 2.692263 7.715421 9.185892 10.149234 7.134934 10.447347 10.678372 4.688510 3.453975 2.191155 3.934952 2.170767 1.092823 3.453420 7.116509 7.948170 8.312845 9.378832 11.021583 9.998525 7.860165 7.165488 11.348539 10.435170 10.681786 10.004596 11.044212 11.581055 2.550517 5.027526 0.000000 4.842815 5.862114 3.970772 2.425066 8.414153 2.689698 6.978873 9.226852 9.192448 6.305725 10.484906 9.082112 4.737619 3.452381 3.931093 2.191119 2.169807 3.452928 1.092858 6.901661 6.684534 8.683463 9.632146 10.248179 9.137474 6.506412 6.892527 11.148299 10.302323 11.127571 8.119832 9.395270 9.867092 5.025199 2.542508 4.335279 0.000000 C13H18N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:11,12,8,9,15,16,18,19,7,10,14,17,13,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37OO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s8;s9;s1s2;s13;s14;s14;s6;s15s17;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0828198 0.1100897 0.1028797 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= 11325 NPrTT= 57744 LenC2= 9113 LenP2D= 28888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.13D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -914.829316160007 -914.918206852159 -0.088890692153 -913.130036508827 1.788170343333 -915.062493227500 -1.932456718673 -913.934822654856 1.127670572644 -915.299659480723 -1.364836825866 -915.322022360436 -0.022362879713 -915.327009605321 -0.004987244885 -915.336255123591 -0.009245518270 -915.338205751313 -0.001950627723 -915.338322606966 -0.000116855653 -915.338345062803 -0.000022455837 -915.338348841385 -0.000003778582 -915.338208032169 0.000140809216 -915.338206137299 0.000001894870 -915.338208684141 -0.000002546842 -915.338208672232 0.000000011909 -915.338208759793 -0.000000087561 -915.338208806092 -0.000000046300 -915.338208811549 -0.000000005457 -915.338208811965 -0.000000000416 -915.338208811949 0.000000000016 -915.338208812002 -0.000000000054 -915.338208812 23 9.110413090465e+02 -4.836763780825e+03 1.660382606944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859123. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.10D+03 4.00D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 6.62D+02 6.50D+00. 111 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.57D+00 1.67D-01. 111 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.14D-03 3.73D-03. 71 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.52D-07 3.95D-05. 13 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.93D-11 9.08D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.85D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 530 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.211 -4.468 172.085 9.909 12.993 104.353 533.429 -8.667 403.125 31.330 60.776 177.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2296.100S 2017-10-24T21:25:53.000+02:00 -18.82235 -18.80893 -18.80889 -18.77687 -14.21931 -13.99626 -10.04774 -9.98959 -9.96155 -9.95968 -9.94946 -9.94932 -9.94646 -9.94554 -9.93286 -9.92626 -9.92435 -9.88949 -9.88652 -1.11832 -1.02343 -0.96315 -0.94626 -0.84415 -0.83030 -0.76103 -0.71934 -0.70923 -0.69257 -0.67285 -0.64648 -0.59931 -0.58811 -0.56581 -0.56044 -0.52816 -0.51532 -0.50534 -0.48594 -0.47699 -0.46309 -0.44632 -0.43665 -0.43233 -0.43100 -0.41882 -0.41449 -0.41174 -0.40739 -0.39930 -0.38708 -0.37697 -0.36914 -0.35520 -0.34638 -0.34262 -0.34086 -0.32859 -0.32144 -0.31820 -0.31130 -0.29844 -0.29631 -0.27830 -0.27270 -0.26959 -0.26482 -0.26464 -0.24830 -0.24578 -0.16949 -0.15120 -0.09454 -0.07513 -0.01383 0.03243 0.05003 0.07665 0.07862 0.08028 0.08258 0.09405 0.09594 0.11068 0.11586 0.11859 0.12683 0.13060 0.13231 0.13909 0.14264 0.14465 0.14763 0.15819 0.16467 0.16877 0.17145 0.17568 0.17824 0.18318 0.18484 0.19541 0.19914 0.20378 0.20458 0.21276 0.21816 0.23645 0.23752 0.24758 0.25796 0.26350 0.26801 0.27522 0.29090 0.29279 0.29996 0.30294 0.30436 0.30739 0.30818 0.32137 0.32788 0.33520 0.33633 0.34153 0.35559 0.36151 0.36554 0.37660 0.38274 0.38423 0.39709 0.39990 0.40120 0.41183 0.42028 0.43185 0.43435 0.44848 0.45755 0.46648 0.47293 0.48522 0.48943 0.50125 0.51136 0.53625 0.54319 0.54968 0.56729 0.58989 0.60278 0.63344 0.65490 0.66285 0.67100 0.68095 0.70986 0.72497 0.72950 0.74952 0.76318 0.79065 0.80650 0.81938 0.84077 0.85620 0.87143 0.88004 0.89241 0.89435 0.90946 0.91031 0.93029 0.94771 0.96133 0.96469 0.97150 1.00554 1.02001 1.03796 1.04848 1.06293 1.07051 1.07890 1.09050 1.10008 1.11411 1.12452 1.15997 1.17754 1.18900 1.20738 1.23605 1.26033 1.28119 1.33086 1.35567 1.36914 1.38047 1.43957 1.49831 1.53527 1.68359 1.73448 1.75333 22.23344 22.45568 22.48001 22.51566 22.53872 22.54830 22.55101 22.61168 22.62376 22.63396 22.64157 22.68793 22.73950 31.33304 31.52898 41.44010 41.50319 41.54110 41.54540 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 O O O O N N 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 -0.276655 -0.245879 -0.201173 -0.202075 -0.109257 0.027394 -0.372645 -0.336581 -0.329494 -0.305512 -0.666957 -0.669908 0.199224 0.234640 -0.321481 -0.310957 0.387840 -0.349741 -0.344565 0.235992 0.219591 0.224465 0.195151 0.209434 0.193337 0.244521 0.235620 0.207380 0.225335 0.210949 0.207588 0.228353 0.210758 0.281996 0.282622 0.291093 0.289595 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 O O O O N N C C C C C C C C C C C C C -0.276655 -0.245879 -0.201173 -0.202075 -0.109257 0.027394 0.082938 0.083035 0.073277 0.174629 -0.023293 -0.023209 0.199224 0.234640 -0.039485 -0.028334 0.387840 -0.058648 -0.054969 0.00000 2.21992316e+00 2.79489999e-01 -5.69167956e-02 3.32210658e+02 -4.46795285e+00 1.72085290e+02 9.90903699e+00 1.29926081e+01 1.04352871e+02 -6.0521 -4.1537 -0.0008 -0.0006 -0.0004 5.1070 17.2831 20.9639 23.0077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6084 20.8266 22.7172 50.6598 60.6980 66.7145 79.1990 87.9387 90.9833 115.1514 167.4299 195.3063 218.2100 233.7091 254.0943 271.9591 282.4536 294.5700 317.8159 360.7805 389.6798 410.0468 435.6483 457.9122 464.3380 484.7556 512.5950 529.1732 623.0800 651.9247 677.0980 685.0484 744.9095 748.6670 764.2806 790.2893 794.4469 797.2553 814.7677 864.3210 888.7035 893.5845 917.3443 990.4620 1004.3265 1004.9474 1011.7466 1047.3612 1060.2763 1070.4929 1075.6136 1079.7031 1084.8372 1090.0503 1108.9978 1124.3583 1175.6819 1184.6035 1208.9874 1214.7425 1244.1219 1249.5269 1282.3745 1292.8244 1293.1409 1299.4863 1330.0257 1363.8432 1367.8682 1368.9163 1383.0998 1388.2013 1389.2291 1405.3690 1414.3605 1447.3889 1462.8730 1463.9928 1472.2752 1474.5219 1480.2763 1486.0267 1487.3812 1491.4660 1588.8703 1608.5927 1620.0253 2862.9489 2872.4771 2920.2801 2981.6363 2985.0054 3025.7885 3036.8258 3041.2481 3054.2613 3074.1403 3078.4465 3091.2375 3091.9348 3132.5174 3164.8071 3176.0171 3187.8658 3193.6913 4.2413 5.2330 4.8668 6.0561 3.1857 4.3300 3.7574 4.1181 3.1202 3.2356 1.6637 2.1148 1.8152 3.4050 2.9240 2.7432 3.4952 2.3212 4.1220 4.6582 2.9676 2.8869 3.2385 3.9128 3.2121 7.1947 5.8112 4.4898 7.1148 6.2433 6.7720 3.9438 2.6975 3.4501 5.1154 2.3273 1.1619 1.3787 1.9643 1.2441 1.7006 6.5932 1.9724 2.2194 1.5355 2.5725 1.3679 3.5801 2.7267 2.2125 2.4448 2.1841 2.1792 3.3091 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