Gaussian 09 GINC-KIMIK2078 CBGUSER 000285239 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.1340999999999 0 1 AuxInfo=1/0/N:18,15,17,14,12,11,19,16,13,10,6,8,7,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s7s8;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s7;s16;s6s17;s8s10s17;s11;s12;s13;s14;s15;s15;s2;s3;s18;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19478.inp" -scrdir="/scratch/" chk=000285239.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285239 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 13 14 11 26 12 27 15 29 6 13 16 18 9 16 9 19 19 30 31 12 13 20 14 21 22 15 23 24 25 17 18 19 28 1.422 1.462 1.424 0.9823 1.4137 0.9921 1.4273 0.9798 1.3797 1.4936 1.393 1.3485 1.2924 1.3942 1.3039 1.4057 1.3645 1.0041 1.0119 1.5542 1.5567 1.1087 1.5465 1.1184 1.1206 1.5378 1.109 1.104 1.11 1.4434 1.4386 1.4211 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 12 15 6 6 13 5 9 9 7 19 19 30 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 5 5 11 1 1 1 12 12 15 4 4 4 14 14 24 5 5 7 16 16 18 6 6 17 8 8 10 1 2 3 4 5 5 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 26 27 29 13 16 16 18 16 19 8 30 31 31 12 13 20 13 20 20 11 14 21 14 21 21 5 11 22 11 22 22 12 15 23 15 23 23 14 24 25 24 25 25 7 17 17 18 19 19 17 28 28 10 17 17 111.3894 110.6988 111.5805 110.8811 122.6281 110.064 126.809 108.4488 116.4746 121.1236 126.6628 121.5238 120.3464 118.0563 106.663 107.4206 111.3632 104.7406 112.0293 114.1164 110.8796 111.7075 103.7965 105.2215 112.3706 113.0397 107.4257 108.0792 105.8086 111.0721 108.6859 115.3633 107.9371 104.3116 105.8289 112.8719 112.1395 113.0466 110.1765 110.7349 103.4388 111.3807 111.6026 109.2398 130.9126 106.6728 122.3778 104.8869 115.6484 139.4636 109.9116 122.7772 127.3107 117.8898 117.7075 124.4001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 26 26 26 27 27 27 29 29 29 13 16 6 6 6 16 16 16 6 6 13 13 5 5 16 9 9 19 9 9 30 30 31 31 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 11 11 11 21 21 21 1 1 1 12 12 12 23 23 23 5 5 7 7 16 16 19 19 16 16 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 6 6 13 13 13 13 13 13 16 16 16 16 18 18 9 16 16 9 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 5 11 22 12 15 23 12 13 20 11 14 21 14 24 25 18 18 1 11 22 1 11 22 7 17 7 17 17 28 8 5 17 7 10 17 8 17 8 17 3 14 21 3 14 21 3 14 21 1 5 22 1 5 22 1 5 22 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 18 19 18 19 6 28 6 28 8 10 8 10 106.527 -13.3985 -137.5058 4.4738 124.7517 -115.7584 148.0987 -100.0449 25.5861 -57.6865 59.3341 -178.5581 -66.3446 57.3251 174.2435 173.6445 1.2443 -70.8137 47.1886 175.134 100.2602 -141.7375 -13.792 -179.0558 -1.2731 8.9409 -173.2764 -0.6967 179.074 0.0319 178.1053 0.6206 -0.3885 -179.3606 0.0827 -178.1615 2.4358 -1.3399 179.2574 -138.8514 100.2146 -23.1932 107.4521 -13.4819 -136.8897 -16.758 -137.692 98.9002 -96.5157 145.8788 21.6417 16.6449 -100.9606 134.8022 139.5137 21.9082 -102.329 -114.1674 131.0897 2.0147 6.2223 -108.5206 122.4044 129.2021 14.4592 -114.6158 -175.479 61.2273 -61.1601 -58.57 178.1363 55.7489 70.0363 -53.2575 -175.6449 0.811 -178.8841 178.827 -0.8681 -0.0802 -179.8378 179.4969 -0.2607 0.4966 179.9003 -179.05 0.3537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8417 LenP2D= 27711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.51D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00246 0.00293 0.00562 0.00894 0.01165 0.01334 0.01637 0.01704 0.01776 0.01809 0.01911 0.02158 0.02162 0.02241 0.02386 0.03327 0.03474 0.03720 0.04158 0.04811 0.04896 0.05064 0.05248 0.05538 0.05856 0.06021 0.06305 0.06924 0.07419 0.07861 0.08434 0.10868 0.11523 0.13484 0.13787 0.15252 0.15968 0.16000 0.16165 0.16370 0.16716 0.17909 0.19095 0.19902 0.22173 0.23067 0.23414 0.23980 0.24917 0.24967 0.25089 0.25453 0.26692 0.27356 0.28053 0.28762 0.31343 0.31719 0.32014 0.32619 0.32685 0.32857 0.33260 0.34304 0.35446 0.36139 0.37807 0.38949 0.40900 0.41199 0.41994 0.43266 0.43543 0.44582 0.45273 0.45726 0.46821 0.47024 0.50895 0.51350 0.51548 0.53089 0.53805 0.54637 0.56097 0.66790 RFO step: Lambda=-4.06757586D-07. 1 2 0.00104889 0.00000081 0.00000095 0.00000079 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 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 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 2.75070 2.84513 2.76710 1.87144 2.75058 1.90612 2.77784 1.87240 2.64398 2.79873 2.61380 2.56279 2.59897 2.59575 2.60800 2.62891 2.58157 1.92133 1.92812 2.93856 2.94650 2.09102 2.92559 2.07779 2.08697 2.91231 2.09082 2.09506 2.07937 2.70011 2.71056 2.69634 2.05626 1.91716 1.92283 1.89406 1.90731 2.12669 1.93123 2.22077 1.86130 2.01767 2.12662 2.13085 2.13635 2.05269 2.09406 1.87172 1.91834 1.95522 1.80983 1.94169 1.95979 1.95847 1.97550 1.85592 1.80134 1.93164 1.94306 1.92571 1.86006 1.89897 1.97294 1.82998 1.97612 1.85728 1.88019 1.86776 1.99802 1.91634 1.93762 1.93261 1.95328 1.83768 1.90773 1.92340 1.90816 2.20726 1.86632 2.20946 1.83705 1.99733 2.44880 1.92886 2.07971 2.27460 2.01633 2.08439 2.18246 1.93727 -0.21086 -2.34726 -0.14723 2.00311 -2.19536 2.99780 -1.32902 0.86257 -0.86827 1.16194 -2.98253 -1.13708 0.99618 3.06748 3.05121 0.00441 -1.15411 0.92671 3.08717 1.87600 -2.32636 -0.16591 -3.12879 -0.00510 0.11397 -3.04553 -0.00191 3.13417 0.00297 3.12632 0.00607 -0.00590 -3.13894 -0.00003 -3.13019 0.01426 -0.00292 3.14153 -2.67577 1.47483 -0.60565 1.57804 -0.55455 -2.63503 -0.53215 -2.66474 1.53797 -1.51456 2.65029 0.57249 0.48170 -1.63662 2.56876 2.57964 0.46131 -1.61649 -1.68143 2.52702 0.33415 0.43970 -1.63503 2.45528 2.51227 0.43754 -1.75534 3.02863 0.86897 -1.22845 -1.19278 2.93075 0.83333 0.98892 -1.17074 3.01502 0.00372 -3.13501 3.12738 -0.01135 -0.00112 -3.13640 3.13640 0.00112 0.00778 -3.13677 -3.12949 0.00915 -0.00012 0.00012 0.00020 0.00004 -0.00002 -0.00001 0.00002 0.00004 -0.00024 0.00012 0.00001 0.00005 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00009 0.00009 -0.00001 0.00001 0.00005 -0.00006 0.00002 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00001 0.00004 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00015 0.00009 0.00029 -0.00005 -0.00023 -0.00009 0.00000 0.00000 -0.00022 0.00016 0.00005 0.00000 -0.00014 -0.00001 -0.00011 -0.00005 -0.00003 0.00003 0.00000 0.00005 -0.00003 -0.00009 0.00002 -0.00004 -0.00007 0.00001 0.00000 0.00001 -0.00007 0.00004 0.00003 0.00001 0.00002 0.00003 -0.00006 0.00032 -0.00008 0.00040 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-0.00033 -0.00034 -0.00035 -0.00027 -0.00029 -0.00029 -0.00021 -0.00023 -0.00023 -0.00017 -0.00009 -0.00007 0.00001 0.00058 0.00004 0.00047 -0.00008 -0.00002 -0.00006 0.00011 0.00007 -0.00025 0.00028 0.00030 0.00011 -0.00006 0.00002 0.00002 0.00007 -0.00033 0.00027 0.00003 0.00009 0.00015 -0.00002 0.00011 0.00004 -0.00001 0.00002 0.00001 -0.00012 -0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00009 0.00008 0.00000 0.00006 -0.00013 0.00003 0.00003 -0.00002 -0.00012 -0.00053 0.00005 -0.00001 0.00005 0.00019 -0.00021 -0.00012 0.00009 0.00014 -0.00029 0.00004 -0.00005 0.00001 -0.00027 0.00008 -0.00006 0.00003 0.00000 0.00020 0.00017 0.00015 0.00020 -0.00017 -0.00017 -0.00020 0.00022 0.00002 0.00006 -0.00006 -0.00044 0.00020 0.00001 -0.00023 0.00009 0.00006 0.00002 0.00005 -0.00014 -0.00006 0.00001 -0.00007 0.00022 0.00004 -0.00005 -0.00009 0.00013 -0.00002 -0.00011 0.00013 0.00003 -0.00014 0.00011 -0.00002 0.00003 0.00000 0.00011 0.00003 -0.00026 -0.00026 -0.00031 -0.00033 0.00364 0.00357 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-0.00057 0.00003 0.00007 0.00013 -0.00018 -0.00006 0.00010 -0.00003 -0.00013 -0.00011 -0.00012 -0.00005 0.00006 0.00033 0.00004 0.00019 0.00021 -0.00016 -0.00010 -0.00021 0.00017 0.00004 0.00023 -0.00010 -0.00044 0.00013 -0.00008 -0.00023 0.00002 0.00033 -0.00005 -0.00002 -0.00004 0.00001 -0.00002 -0.00027 0.00016 0.00017 0.00002 -0.00010 0.00008 -0.00001 -0.00009 0.00010 -0.00007 0.00000 0.00008 0.00005 -0.00002 -0.00003 -0.00020 -0.00020 -0.00051 -0.00013 0.00009 -0.00004 0.00163 0.00146 0.00173 -0.00178 -0.00183 -0.00183 0.00155 0.00119 0.00139 0.00140 0.00112 0.00060 0.00069 0.00049 0.00098 0.00107 0.00087 -0.00076 -0.00080 -0.00113 -0.00117 -0.00099 -0.00043 -0.00008 -0.00002 0.00003 0.00006 0.00002 0.00002 -0.00059 -0.00059 -0.00005 -0.00005 -0.00055 -0.00069 -0.00032 -0.00035 -0.00050 -0.00012 -0.00075 -0.00090 -0.00052 0.00069 0.00052 0.00108 0.00048 0.00031 0.00086 0.00069 0.00052 0.00108 0.00034 0.00048 0.00029 0.00038 0.00052 0.00033 0.00008 0.00022 0.00003 -0.00050 -0.00031 -0.00046 -0.00056 -0.00036 -0.00051 -0.00038 -0.00019 -0.00034 0.00018 0.00008 0.00014 0.00004 0.00052 -0.00012 0.00065 0.00001 -0.00006 -0.00007 -0.00021 -0.00021 2.75030 2.84550 2.76769 1.87150 2.75030 1.90604 2.77786 1.87247 2.64342 2.79916 2.61388 2.56287 2.59898 2.59572 2.60799 2.62891 2.58153 1.92138 1.92812 2.93849 2.94646 2.09095 2.92557 2.07778 2.08689 2.91223 2.09090 2.09506 2.07936 2.70002 2.71061 2.69639 2.05626 1.91707 1.92225 1.89444 1.90722 2.12713 1.93139 2.22020 1.86132 2.01774 2.12675 2.13067 2.13629 2.05279 2.09403 1.87159 1.91823 1.95509 1.80979 1.94175 1.96012 1.95851 1.97568 1.85613 1.80118 1.93155 1.94285 1.92588 1.86009 1.89920 1.97284 1.82954 1.97625 1.85720 1.87996 1.86778 1.99836 1.91629 1.93761 1.93257 1.95329 1.83765 1.90746 1.92357 1.90834 2.20727 1.86622 2.20954 1.83704 1.99724 2.44890 1.92879 2.07971 2.27468 2.01637 2.08438 2.18243 1.93707 -0.21106 -2.34777 -0.14736 2.00321 -2.19540 2.99943 -1.32755 0.86430 -0.87006 1.16010 -2.98435 -1.13553 0.99737 3.06887 3.05261 0.00553 -1.15351 0.92740 3.08766 1.87698 -2.32529 -0.16504 -3.12955 -0.00590 0.11284 -3.04670 -0.00290 3.13374 0.00289 3.12630 0.00610 -0.00584 -3.13892 -0.00001 -3.13078 0.01367 -0.00297 3.14148 -2.67631 1.47413 -0.60597 1.57769 -0.55505 -2.63516 -0.53290 -2.66564 1.53745 -1.51387 2.65081 0.57357 0.48218 -1.63632 2.56962 2.58033 0.46183 -1.61541 -1.68109 2.52750 0.33444 0.44008 -1.63451 2.45562 2.51234 0.43775 -1.75531 3.02812 0.86866 -1.22891 -1.19334 2.93038 0.83281 0.98853 -1.17093 3.01469 0.00390 -3.13493 3.12751 -0.01131 -0.00060 -3.13652 3.13705 0.00113 0.00772 -3.13683 -3.12969 0.00894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000035 0.004419 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.524646e-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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 13 14 11 26 12 27 15 29 6 13 16 18 9 16 9 19 19 30 31 12 13 20 14 21 22 15 23 24 25 17 18 19 28 1.4556 1.5056 1.4643 0.9903 1.4555 1.0087 1.47 0.9908 1.3991 1.481 1.3832 1.3562 1.3753 1.3736 1.3801 1.3912 1.3661 1.0167 1.0203 1.555 1.5592 1.1065 1.5482 1.0995 1.1044 1.5411 1.1064 1.1087 1.1004 1.4288 1.4344 1.4268 1.0881 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 11 12 15 6 6 13 5 9 9 7 19 19 30 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 5 5 11 1 1 1 12 12 15 4 4 4 14 14 24 5 5 7 16 16 18 6 6 17 8 8 10 1 2 3 4 5 5 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 26 27 29 13 16 16 18 16 19 8 30 31 31 12 13 20 13 20 20 11 14 21 14 21 21 5 11 22 11 22 22 12 15 23 15 23 23 14 24 25 24 25 25 7 17 17 18 19 19 17 28 28 10 17 17 109.8452 110.1702 108.5218 109.2806 121.8502 110.6516 127.2409 106.6444 115.6042 121.8461 122.0885 122.4037 117.6106 119.9806 107.2414 109.9128 112.0258 103.6958 111.2507 112.2878 112.212 113.1876 106.3362 103.2093 110.6749 111.329 110.335 106.5734 108.8027 113.0409 104.8502 113.2233 106.4143 107.7267 107.0148 114.4782 109.7983 111.0176 110.7305 111.9149 105.2911 109.3048 110.2028 109.3298 126.4664 106.9322 126.5926 105.2554 114.4385 140.3058 110.5157 119.1585 130.3249 115.5269 119.427 125.0459 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 14 14 14 13 13 13 26 26 26 27 27 27 29 29 29 13 16 6 6 6 16 16 16 6 6 13 13 5 5 16 9 9 19 9 9 30 30 31 31 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 11 11 11 21 21 21 1 1 1 12 12 12 23 23 23 5 5 7 7 16 16 19 19 16 16 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 6 6 13 13 13 13 13 13 16 16 16 16 18 18 9 16 16 9 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 5 11 22 12 15 23 12 13 20 11 14 21 14 24 25 18 18 1 11 22 1 11 22 7 17 7 17 17 28 8 5 17 7 10 17 8 17 8 17 3 14 21 3 14 21 3 14 21 1 5 22 1 5 22 1 5 22 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 18 19 18 19 6 28 6 28 8 10 8 110.9974 -12.0813 -134.4884 -8.4359 114.77 -125.785 171.761 -76.1471 49.4218 -49.7485 66.5742 -170.8862 -65.1498 57.0769 175.7539 174.8213 0.2524 -66.1255 53.0967 176.8818 107.487 -133.2907 -9.5057 -179.2664 -0.2923 6.5298 -174.4961 -0.1095 179.5747 0.1705 179.1251 0.3475 -0.3383 -179.848 -0.0018 -179.3467 0.8168 -0.1674 179.9962 -153.3101 84.5014 -34.7013 90.4149 -31.7737 -150.9763 -30.4897 -152.6782 88.1191 -86.7781 151.8507 32.8013 27.5996 -93.7716 147.179 147.8026 26.4314 -92.618 -96.3388 144.7878 19.1455 25.1931 -93.6803 140.6774 143.9423 25.0689 -100.5734 173.5276 49.7882 -70.3852 -68.3412 167.9194 47.746 56.6609 -67.0785 172.7481 0.2131 -179.6229 179.1855 -0.6505 -0.0639 -179.7022 179.7023 0.064 0.4459 -179.7236 -179.3064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1340999999999 AuxInfo=1/0/N:18,15,17,14,12,11,19,16,13,10,6,8,7,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s7s8;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s7;s16;s6s17;s8s10s17;s11;s12;s13;s14;s15;s15;s2;s3;s18;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.157107 0.000000 3.391807 3.521689 0.000000 3.647523 4.356812 3.736307 0.000000 2.350544 3.643325 3.695421 5.680328 0.000000 3.041091 4.363208 3.190782 5.837080 1.379713 0.000000 3.961005 5.105016 6.192888 7.578198 2.535396 3.639438 0.000000 5.863724 7.220257 7.671768 9.487897 4.078401 4.597516 2.320100 0.000000 5.165562 6.364136 7.326190 8.806726 3.631930 4.511865 1.292425 1.303870 0.000000 6.725743 8.242955 7.699756 10.083255 4.739303 4.539722 4.165397 2.373198 3.574799 0.000000 2.412326 1.423962 2.445458 4.224313 2.515129 2.998386 4.510616 6.421963 5.754634 7.143007 0.000000 2.433428 2.390027 1.413746 2.959233 3.345702 3.395630 5.615522 7.419292 6.849718 7.875797 1.554158 0.000000 1.422034 2.403775 3.350604 4.576790 1.493579 2.521227 3.208919 5.221364 4.480360 6.183286 1.556669 2.463693 0.000000 1.461981 3.227914 2.451033 2.432261 3.280169 3.479310 5.314519 7.113010 6.518349 7.669998 2.463545 1.546473 2.382436 0.000000 2.369301 3.683431 3.645853 1.427281 4.592561 4.980083 6.268396 8.224289 7.485693 9.002277 3.481380 2.570003 3.434491 1.537765 0.000000 3.347948 4.704199 5.066881 6.904403 1.393039 2.272206 1.394198 2.700079 2.284891 3.718149 3.773331 4.721545 2.581576 4.510773 5.707267 0.000000 4.353115 5.828769 5.460419 7.735352 2.275493 2.282352 2.486486 2.419307 2.744056 2.464186 4.709571 5.469194 3.731934 5.304138 6.646506 1.443437 0.000000 4.143123 5.588165 4.420007 7.092121 2.213480 1.348464 3.625487 3.845230 4.131931 3.290811 4.274737 4.740490 3.638413 4.722691 6.198618 2.284713 1.438563 0.000000 5.571739 7.045319 6.880054 9.056229 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5.872269 7.564104 7.110706 7.872872 3.317265 2.186618 3.175940 1.106415 2.195982 5.014329 5.587415 4.821128 6.932111 4.114118 2.814171 4.085648 0.000000 2.610001 4.034740 4.640545 2.146256 5.009696 5.506895 6.366554 8.453381 7.636833 9.359214 4.098356 3.530060 3.829410 2.175750 1.108656 6.030361 7.022106 6.687882 8.216180 5.187015 3.747108 4.157930 2.574931 0.000000 2.791226 2.530447 4.168221 2.055412 4.793151 5.397443 6.202317 8.465339 7.557179 9.476918 3.063172 2.768006 3.383993 2.181082 1.100354 5.910488 7.020696 6.692668 8.266041 4.118770 2.669394 3.649257 3.101930 1.802080 0.000000 3.715934 0.990323 4.434064 5.061306 3.923625 4.835213 4.765822 7.003071 6.025360 8.247051 2.030985 3.307597 2.796677 3.926565 4.131294 4.719009 5.921916 5.920123 6.989572 2.368002 3.441262 2.594992 4.988736 4.812499 3.343572 0.000000 3.078831 3.998150 1.008673 4.750937 2.668910 1.833183 5.125476 6.428762 6.253596 6.334846 2.606829 2.017129 2.877115 2.747460 4.225130 3.930553 4.121360 3.022010 5.539719 2.602549 2.892937 3.961432 2.699823 4.909481 4.625334 4.622912 0.000000 5.031522 6.550229 4.324080 7.830951 3.237009 2.112157 4.661100 4.555052 5.114378 3.442900 5.114276 5.205154 4.579789 5.517266 7.044485 3.346358 2.293785 1.088128 3.237455 4.777914 6.182444 5.298536 5.292080 7.400088 7.462428 6.817258 3.344579 0.000000 4.018119 4.900687 4.199054 0.990832 6.077584 6.070173 8.005593 9.929808 9.310935 10.393573 4.780188 3.515050 5.088708 2.703184 2.025933 7.336044 8.061315 7.317240 9.404453 5.674703 3.283578 5.779474 2.537130 2.403144 2.887580 5.866432 4.809780 7.760027 0.000000 7.010334 8.565771 7.116559 10.353231 4.941129 4.485780 4.883285 3.281808 4.494922 1.016723 7.282853 7.760229 6.414010 7.910411 9.343706 4.134969 2.747840 3.139989 2.094899 6.905488 8.791252 6.717988 7.792128 9.512344 9.659037 8.571722 6.119871 2.937794 10.326161 0.000000 7.661690 9.125325 8.314505 11.258595 5.597017 5.553760 4.699866 2.463651 3.843268 1.020315 8.007379 8.725812 6.981187 8.782265 10.099270 4.447385 3.370603 4.327316 2.049216 7.673445 9.771736 7.010389 8.803215 10.170302 10.302379 8.974997 7.331471 4.456516 11.313709 1.763955 0.000000 0.9326101 0.1942071 0.1797374 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8412 LenP2D= 27689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.50D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -977.975998559645 -977.523791365831 0.452207193814 -978.113244351320 -0.589452985489 -978.226307320588 -0.113062969268 -978.230402773640 -0.004095453052 -978.238048320046 -0.007645546406 -978.239103743134 -0.001055423088 -978.239332833137 -0.000229090002 -978.239413683389 -0.000080850252 -978.239418534734 -0.000004851345 -978.239420210277 -0.000001675543 -978.239239821070 0.000180389207 -978.239240256080 -0.000000435011 -978.239240122581 0.000000133500 -978.239240345630 -0.000000223049 -978.239240357620 -0.000000011990 -978.239240357896 -0.000000000276 -978.239240358090 -0.000000000194 -978.239240358128 -0.000000000038 -978.239240358138 -0.000000000010 -978.239240358 20 9.748146606515e+02 -5.265241104388e+03 1.824098923236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22633945e+00 -1.31584049e+00 -2.18984294e+00 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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003135370 -0.005364406 0.014474860 0.013674853 0.023619773 0.010484937 0.001577365 -0.014716756 -0.033860752 0.026388751 0.001441486 -0.008882662 -0.024062369 0.010818229 0.018469023 0.020525285 -0.005176561 -0.016852039 0.079153819 0.007141181 -0.015482127 -0.038719929 -0.038647269 -0.044783374 -0.033165236 0.029299737 0.055019820 0.001560805 0.004002167 0.006666022 -0.000803861 -0.004841733 0.007138785 0.002540307 0.001333718 0.002543452 -0.016976951 -0.001620418 -0.005325731 0.006955700 0.001941233 0.013051549 -0.003029757 0.004036225 0.004987733 -0.014081411 -0.004512831 -0.006508721 0.013703845 0.003395189 0.001138383 -0.010408087 0.004617552 0.011548817 0.000279859 0.004084974 0.005471261 -0.000140957 -0.006137631 0.001082801 -0.012396686 -0.002047941 0.006626244 -0.003159472 -0.001386903 -0.014957854 0.007648122 0.001169493 -0.003326219 -0.005551114 -0.000463450 0.003213762 -0.007807513 -0.004117304 -0.001989302 -0.001263219 0.005181125 0.001795519 -0.004319278 0.000856927 0.002771016 0.005127986 -0.003290049 -0.006595932 0.001296202 -0.007675426 -0.003472506 0.004292017 -0.005627967 -0.010017594 -0.005703709 0.002687637 0.005570828 0.079153819 0.016122805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.268563259654 -978.268606057040 -0.000042797386 -978.268604253550 0.000001803490 -978.268607158421 -0.000002904872 -978.268607276987 -0.000000118566 -978.268607358420 -0.000000081433 -978.268607362297 -0.000000003877 -978.268607363586 -0.000000001289 -978.268607363625 -0.000000000039 -978.268607363624 0.000000000001 -978.268607364 10 9.741292964617e+02 -5.255258367654e+03 1.819473792215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786640 -18.786538 -18.761687 -18.742304 -14.113142 -14.087642 -14.082021 -14.064828 -14.054224 -14.047009 -10.034037 -10.017120 -10.010352 -9.981204 -9.980078 -9.967135 -9.956744 -9.956669 -9.940581 -1.020975 -0.987640 -0.970971 -0.948128 -0.926811 -0.916250 -0.907406 -0.839955 -0.809454 -0.782074 -0.710543 -0.705658 -0.671389 -0.642249 -0.629464 -0.590121 -0.570447 -0.552624 -0.549132 -0.523965 -0.504677 -0.491198 -0.488974 -0.477729 -0.462240 -0.447131 -0.443955 -0.433953 -0.428723 -0.419483 -0.397354 -0.390327 -0.374286 -0.359499 -0.357690 -0.339434 -0.333711 -0.318045 -0.307307 -0.304350 -0.294202 -0.283883 -0.276786 -0.259564 -0.250523 -0.244752 -0.237350 -0.235012 -0.222487 -0.221526 -0.206739 -0.122661 -0.081301 -0.052044 0.006882 0.014381 0.022273 0.052046 0.057023 0.059749 0.065488 0.072612 0.079747 0.091173 0.096390 0.104590 0.118414 0.119764 0.123926 0.131164 0.145039 0.152034 0.153687 0.159835 0.166220 0.179050 0.196363 0.200265 0.204814 0.209715 0.217435 0.226951 0.227601 0.237455 0.242396 0.245788 0.255289 0.271106 0.288689 0.296530 0.300937 0.307191 0.323772 0.328494 0.335541 0.344922 0.347257 0.354201 0.359498 0.362853 0.371585 0.381823 0.399571 0.401972 0.413375 0.415207 0.430912 0.433638 0.439023 0.446863 0.462429 0.476328 0.479732 0.488681 0.502363 0.514804 0.526953 0.532946 0.554056 0.558487 0.580771 0.593471 0.601563 0.619791 0.627707 0.648695 0.659654 0.663820 0.682863 0.700084 0.712832 0.728000 0.748076 0.769958 0.785930 0.788686 0.814419 0.819651 0.843341 0.857065 0.875517 0.887392 0.897196 0.903859 0.919270 0.947687 0.957495 0.975275 0.992270 1.007689 1.014095 1.026076 1.051949 1.059178 1.075136 1.093684 1.095563 1.104301 1.137005 1.163947 1.194108 1.202648 1.236865 1.281954 1.289070 1.308218 1.355593 1.358229 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.13243 0.85928 0.94988 0.91661 1.03058 1.15363 1.21444 0.25046 0.33928 0.40267 1.13235 0.85945 0.94470 0.92445 1.14450 1.03600 1.25718 0.42326 0.26067 0.45749 1.13232 0.85946 0.94122 0.91529 1.11511 1.24326 1.08969 0.30541 0.46286 0.38658 1.13238 0.85948 0.94872 0.90702 1.08488 1.06002 1.28571 0.37714 0.28023 0.49174 1.15930 0.83083 0.83829 0.71548 0.99559 1.07281 0.97854 0.09490 0.29713 0.14367 1.15996 0.83013 0.89994 0.82280 1.10431 0.87736 0.86808 0.17226 0.20534 0.11187 1.16005 0.82990 0.91372 0.79554 0.91163 0.94611 0.97814 0.07700 0.27713 0.21477 1.16003 0.82996 0.91273 0.77974 1.09071 0.87173 0.87741 0.29662 0.20557 0.12013 1.16051 0.82947 0.95564 0.85442 0.84588 0.86756 0.98295 0.07294 0.25217 0.26515 1.15906 0.83134 0.82194 0.74181 0.98874 1.11406 1.05099 0.21765 0.39610 0.29147 1.17446 0.81402 0.74545 0.58313 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0.000007426 0.000014298 -0.000005743 -0.000011405 -0.000043407 -0.000032113 -0.000000503 0.000006557 -0.000023126 -0.000005684 0.000003779 0.000000470 256.1340999999999 AuxInfo=1/0/N:18,15,17,14,12,11,19,16,13,10,6,8,7,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s7s8;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s7;s16;s6s17;s8s10s17;s11;s12;s13;s14;s15;s15;s2;s3;s18;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000285239 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H12N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1340999999999 0 1 AuxInfo=1/0/N:18,15,17,14,12,11,19,16,13,10,6,8,7,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s7s8;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s7;s16;s6s17;s8s10s17;s11;s12;s13;s14;s15;s15;s2;s3;s18;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20289.inp" -scrdir="/scratch/" chk=000285239-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 000285239 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000322 0.000104 0.035887 0.013074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.411438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.3866283678 214 504 214 70 70 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 31 31 31 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 0 256.1340999999999 AuxInfo=1/0/N:18,15,17,14,12,11,19,16,13,10,6,8,7,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s7s8;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s7;s16;s6s17;s8s10s17;s11;s12;s13;s14;s15;s15;s2;s3;s18;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.121274 0.000000 3.284562 3.686050 0.000000 3.770205 4.110436 4.084632 0.000000 2.410505 3.744134 3.399172 5.828228 0.000000 3.064138 4.495738 2.795476 5.984349 1.399133 0.000000 3.999337 5.023386 5.828402 7.665976 2.461381 3.616492 0.000000 5.993595 7.259334 7.317320 9.725544 4.073785 4.625437 2.410966 0.000000 5.296161 6.357239 7.034224 9.009014 3.649488 4.581840 1.375315 1.380092 0.000000 6.831060 8.328979 7.323143 10.353358 4.736169 4.576598 4.204677 2.332283 3.621885 0.000000 2.417592 1.464284 2.499598 4.220740 2.536183 3.070830 4.346705 6.372042 5.680296 7.145080 0.000000 2.445580 2.431462 1.455546 3.122710 3.270498 3.278463 5.465533 7.339210 6.789807 7.788291 1.555020 0.000000 1.455608 2.475991 3.203613 4.678506 1.481024 2.517530 3.099458 5.204818 4.460941 6.165078 1.559221 2.448958 0.000000 1.505576 3.051583 2.507973 2.477835 3.391277 3.588725 5.365306 7.298945 6.683131 7.879681 2.432099 1.548155 2.423533 0.000000 2.460647 3.245847 3.800087 1.469967 4.678019 5.081686 6.304944 8.426323 7.639982 9.240367 3.315687 2.597895 3.436490 1.541130 0.000000 3.457323 4.767671 4.736548 7.092570 1.383163 2.288179 1.373611 2.702962 2.326175 3.702213 3.743408 4.641210 2.566309 4.659914 5.849504 0.000000 4.439114 5.908154 5.070728 7.944488 2.259620 2.293485 2.503670 2.433454 2.821260 2.478053 4.700541 5.362420 3.705808 5.468989 6.820457 1.428838 0.000000 4.194607 5.710321 4.020335 7.291572 2.209921 1.356170 3.615855 3.854523 4.200978 3.321180 4.322992 4.630645 3.623147 4.877452 6.361904 2.275414 1.434366 0.000000 5.669207 7.100748 6.492829 9.287167 3.569579 3.715398 2.844789 1.391162 2.421993 1.366107 5.995482 6.760542 4.933983 6.811678 8.102779 2.400911 1.426844 2.691261 0.000000 3.338230 2.140977 2.601154 5.148553 2.636807 2.958063 4.409463 6.197073 5.636575 6.810144 1.106518 2.211282 2.228055 3.381187 4.373218 3.713581 4.484016 4.061851 5.742063 0.000000 3.340657 2.509930 2.056177 2.744471 4.316371 4.324293 6.420475 8.361604 7.761261 8.834064 2.198717 1.099521 3.380185 2.200911 2.665435 5.669559 6.416144 5.663793 7.808695 2.747323 0.000000 2.091577 2.606456 4.272083 5.276767 2.061908 3.368610 2.606457 4.951255 3.967010 6.306873 2.238037 3.387149 1.104375 3.250885 3.921996 2.607528 3.972963 4.258678 4.983342 2.828832 4.180097 0.000000 2.113243 4.116349 2.544088 2.727480 3.780814 3.636529 5.872269 7.564104 7.110706 7.872873 3.317265 2.186617 3.175940 1.106415 2.195982 5.014330 5.587415 4.821129 6.932112 4.114117 2.814171 4.085648 0.000000 2.610001 4.034741 4.640545 2.146256 5.009696 5.506895 6.366553 8.453381 7.636833 9.359215 4.098356 3.530060 3.829410 2.175750 1.108656 6.030362 7.022106 6.687883 8.216180 5.187015 3.747108 4.157930 2.574931 0.000000 2.791226 2.530448 4.168221 2.055412 4.793152 5.397443 6.202317 8.465339 7.557179 9.476918 3.063172 2.768006 3.383994 2.181082 1.100354 5.910489 7.020696 6.692669 8.266042 4.118770 2.669393 3.649257 3.101929 1.802080 0.000000 3.715934 0.990322 4.434064 5.061306 3.923624 4.835212 4.765822 7.003071 6.025360 8.247051 2.030984 3.307597 2.796677 3.926564 4.131294 4.719009 5.921916 5.920123 6.989573 2.368002 3.441262 2.594991 4.988735 4.812499 3.343571 0.000000 3.078831 3.998150 1.008673 4.750936 2.668909 1.833183 5.125476 6.428762 6.253596 6.334847 2.606829 2.017129 2.877115 2.747459 4.225129 3.930553 4.121360 3.022010 5.539719 2.602548 2.892937 3.961431 2.699823 4.909480 4.625334 4.622911 0.000000 5.031522 6.550229 4.324080 7.830951 3.237009 2.112157 4.661101 4.555052 5.114379 3.442900 5.114277 5.205154 4.579789 5.517265 7.044485 3.346358 2.293786 1.088129 3.237455 4.777914 6.182444 5.298537 5.292080 7.400088 7.462428 6.817258 3.344580 0.000000 4.018119 4.900688 4.199055 0.990832 6.077585 6.070173 8.005593 9.929808 9.310936 10.393574 4.780189 3.515050 5.088709 2.703184 2.025934 7.336045 8.061316 7.317241 9.404453 5.674703 3.283579 5.779475 2.537130 2.403144 2.887580 5.866432 4.809780 7.760027 0.000000 7.010335 8.565771 7.116559 10.353231 4.941129 4.485780 4.883286 3.281808 4.494923 1.016723 7.282853 7.760229 6.414010 7.910411 9.343706 4.134969 2.747840 3.139988 2.094899 6.905488 8.791252 6.717988 7.792128 9.512344 9.659037 8.571722 6.119870 2.937794 10.326161 0.000000 7.661691 9.125326 8.314505 11.258595 5.597017 5.553760 4.699867 2.463652 3.843268 1.020315 8.007380 8.725813 6.981187 8.782265 10.099270 4.447385 3.370603 4.327316 2.049216 7.673446 9.771736 7.010390 8.803215 10.170302 10.302379 8.974997 7.331471 4.456516 11.313710 1.763956 0.000000 C9H12N6O4 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 0 256.1340999999999 AuxInfo=1/0/N:18,15,17,14,12,11,19,16,13,10,6,8,7,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s7s8;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s7;s16;s6s17;s8s10s17;s11;s12;s13;s14;s15;s15;s2;s3;s18;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9326100 0.1942071 0.1797373 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= 9591 NPrTT= 49890 LenC2= 8412 LenP2D= 27689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.50D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -978.013956380220 -978.014812362079 -0.000855981859 -978.122803021012 -0.107990658933 -975.928220094412 2.194582926601 -978.199645072688 -2.271424978277 -978.197923107631 0.001721965058 -978.231253637274 -0.033330529643 -978.267559344643 -0.036305707369 -978.268496647561 -0.000937302918 -978.268729466528 -0.000232818967 -978.268740843917 -0.000011377389 -978.268745677729 -0.000004833812 -978.268609230766 0.000136446962 -978.268609344445 -0.000000113678 -978.268609509383 -0.000000164938 -978.268609659655 -0.000000150273 -978.268609686782 -0.000000027127 -978.268609687858 -0.000000001076 -978.268609688038 -0.000000000180 -978.268609688079 -0.000000000041 -978.268609688090 -0.000000000011 -978.268609688 21 9.741292659854e+02 -5.255258307284e+03 1.819473803242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 5.43D+02 1.30D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 4.11D+02 3.33D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 1.30D+00 1.07D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 1.39D-03 2.81D-03. 80 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 2.15D-07 3.58D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 2.39D-11 6.34D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 4.82D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.434 -2.702 150.969 4.632 -2.538 91.391 430.931 -7.652 335.483 22.218 -2.427 147.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2081.699S 2018-03-27T11:32:40.000+02:00 -18.78665 -18.78656 -18.76169 -18.74229 -14.11314 -14.08764 -14.08203 -14.06483 -14.05422 -14.04701 -10.03403 -10.01712 -10.01034 -9.98120 -9.98007 -9.96713 -9.95675 -9.95667 -9.94059 -1.02097 -0.98764 -0.97097 -0.94813 -0.92681 -0.91624 -0.90740 -0.83995 -0.80945 -0.78207 -0.71054 -0.70566 -0.67139 -0.64225 -0.62946 -0.59012 -0.57045 -0.55262 -0.54913 -0.52396 -0.50468 -0.49120 -0.48897 -0.47772 -0.46224 -0.44713 -0.44395 -0.43395 -0.42872 -0.41948 -0.39735 -0.39033 -0.37429 -0.35950 -0.35769 -0.33943 -0.33371 -0.31805 -0.30731 -0.30435 -0.29420 -0.28388 -0.27679 -0.25956 -0.25054 -0.24476 -0.23735 -0.23501 -0.22249 -0.22153 -0.20674 -0.12266 -0.08130 -0.05204 0.00687 0.01438 0.02226 0.05204 0.05702 0.05975 0.06549 0.07261 0.07975 0.09118 0.09639 0.10459 0.11841 0.11976 0.12393 0.13117 0.14505 0.15203 0.15369 0.15984 0.16622 0.17906 0.19637 0.20029 0.20482 0.20972 0.21746 0.22696 0.22761 0.23746 0.24239 0.24581 0.25529 0.27112 0.28871 0.29657 0.30093 0.30720 0.32376 0.32848 0.33556 0.34491 0.34726 0.35420 0.35949 0.36285 0.37159 0.38182 0.39957 0.40195 0.41337 0.41518 0.43089 0.43365 0.43903 0.44685 0.46241 0.47631 0.47973 0.48867 0.50237 0.51481 0.52694 0.53293 0.55404 0.55847 0.58079 0.59348 0.60155 0.61981 0.62771 0.64870 0.65966 0.66381 0.68288 0.70007 0.71284 0.72802 0.74808 0.76998 0.78595 0.78868 0.81442 0.81966 0.84334 0.85706 0.87553 0.88741 0.89722 0.90389 0.91926 0.94772 0.95749 0.97530 0.99229 1.00772 1.01410 1.02607 1.05196 1.05919 1.07511 1.09370 1.09558 1.10432 1.13702 1.16396 1.19413 1.20267 1.23687 1.28195 1.28908 1.30821 1.35557 1.35821 1.40921 1.43748 1.48223 1.53311 1.63341 1.71740 1.77409 1.81261 22.26702 22.41383 22.49715 22.52910 22.55275 22.56440 22.61196 22.63787 22.66952 31.34489 31.41611 31.43411 31.46343 31.50514 31.52262 41.47022 41.49905 41.53668 41.57625 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 O O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.249088 -0.439947 -0.451223 -0.427325 -0.126504 -0.052081 -0.104086 -0.144642 -0.086725 -0.613174 -0.199827 -0.135367 -0.120256 -0.114098 -0.372492 0.182469 0.007512 -0.353164 0.220718 0.266713 0.294435 0.284132 0.254357 0.211892 0.262964 0.353142 0.350886 0.278572 0.336724 0.333781 0.351702 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 N N N N C C C C C C C C C -0.249088 -0.086806 -0.100337 -0.090601 -0.126504 -0.052081 -0.104086 -0.144642 -0.086725 0.072309 0.066886 0.159068 0.163876 0.140259 0.102364 0.182469 0.007512 -0.074591 0.220718 0.00000 -1.87684336e+00 1.88500986e+00 2.20595555e-02 2.29434196e+02 -2.70248537e+00 1.50968700e+02 4.63196357e+00 -2.53819349e+00 9.13912907e+01 -8.2957 -1.8377 -0.0005 0.0003 0.0005 5.9975 31.2570 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