Gaussian 09 GINC-KIMIK2079 CBGUSER 000273340 EM64L-G09RevD.01 13-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 254.13809999999984 0 1 AuxInfo=1/0/N:11,15,14,18,17,12,10,16,19,13,6,8,9,5,7,2,3,4,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,18.1,19.1/rA:34O1O1OO1NNNN2NCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s7s11;s1s5s10;s5;s8s12;s2s9s14;s7s8;s9;s3s4s18;s10;s11;s11;s5;s14;s14;s6;s6;s7;s15;s17;s9;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5807.inp" -scrdir="/scratch/" chk=000273340.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 000273340 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 17 18 18 18 13 16 19 34 19 13 14 23 10 26 27 12 17 28 15 17 16 18 31 11 13 20 12 21 22 15 16 24 25 29 30 19 32 33 1.218 1.222 1.3758 0.9973 1.2036 1.4036 1.4684 1.0178 1.4816 1.0206 1.0152 1.405 1.4054 1.0174 1.3931 1.3543 1.3982 1.4718 1.0207 1.5511 1.5387 1.1264 1.4805 1.1117 1.1132 1.4024 1.5311 1.1161 1.1248 1.075 1.0793 1.516 1.1198 1.1275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 13 13 14 10 10 26 12 12 17 15 16 16 18 6 6 6 11 11 13 10 10 10 12 12 21 7 7 11 1 1 5 5 5 5 16 16 24 8 8 12 2 2 9 7 7 8 9 9 9 19 19 32 3 3 4 3 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 34 14 23 23 26 27 27 17 28 28 17 18 31 31 11 13 20 13 20 20 12 21 22 21 22 22 11 15 15 5 10 10 16 24 25 24 25 25 12 29 29 9 14 14 8 30 30 19 32 33 32 33 33 4 18 18 112.7635 119.0828 121.8327 116.5461 111.4768 111.1593 108.1668 106.8501 126.2392 126.877 106.4148 119.7528 121.9612 115.1998 115.1048 106.9534 106.3723 108.2351 109.1299 111.0463 111.4552 110.7565 109.5787 111.5173 108.8241 104.449 123.8659 106.0558 130.0783 120.7097 123.9991 115.2859 111.6523 109.5245 108.7257 109.9479 109.9349 106.9325 110.0623 121.3129 128.6243 120.5279 124.7409 114.6004 110.6168 123.4025 125.9797 112.9954 109.6344 110.2468 108.7344 108.7901 106.201 120.6691 110.7576 128.5445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 14 14 23 23 13 13 13 23 23 23 26 26 26 27 27 27 17 17 28 28 12 12 28 28 17 17 15 15 18 18 31 31 16 16 16 31 31 31 6 6 6 13 13 13 20 20 20 6 6 11 11 20 20 10 10 21 21 22 22 7 7 11 11 5 5 24 24 25 25 9 9 32 32 33 33 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 19 19 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 17 17 17 17 15 15 17 17 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 4 18 1 10 1 10 16 24 25 16 24 25 11 13 20 11 13 20 11 15 11 15 8 30 8 30 12 29 7 30 2 14 2 14 19 32 33 19 32 33 12 21 22 12 21 22 12 21 22 1 5 1 5 1 5 7 15 7 15 7 15 8 29 8 29 2 9 2 9 2 9 3 4 3 4 3 4 -2.732 179.0605 5.0541 -175.7528 166.3575 -14.4493 89.7315 -148.2474 -31.729 -72.5442 49.4769 165.9954 73.8756 -46.3954 -165.1374 -46.8919 -167.1629 74.0952 -179.8181 0.1093 -1.8154 178.112 -0.1006 -179.7705 -178.0867 2.2434 0.0231 -179.7342 0.0483 179.7078 -8.5941 175.3717 -167.7738 16.192 -110.6645 127.8792 11.3063 49.8679 -71.5884 171.8387 153.8864 -81.3361 33.3727 -86.549 38.2286 152.9374 34.4145 159.192 -86.0992 37.8295 -141.3337 -86.7423 94.0945 153.4906 -25.6726 90.0385 -89.8703 -34.3121 145.7791 -149.0058 31.0854 -0.0837 179.6509 179.8374 -0.4279 10.3982 -173.7593 -111.3788 64.4637 131.1557 -53.0018 -24.8 157.1713 97.1631 -80.8656 -147.5852 34.3861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9049 LenP2D= 29108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.23D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00141 0.00328 0.00503 0.00553 0.00626 0.00673 0.01003 0.01139 0.01382 0.01535 0.01688 0.01876 0.01934 0.01988 0.02017 0.02735 0.03210 0.03594 0.03845 0.04231 0.04555 0.04688 0.05002 0.05299 0.05483 0.05614 0.05875 0.06246 0.06457 0.07296 0.07843 0.09521 0.09835 0.10268 0.13222 0.13522 0.13911 0.15360 0.15757 0.15858 0.15945 0.15988 0.16050 0.16137 0.17245 0.19105 0.20178 0.21784 0.22045 0.22604 0.22801 0.22926 0.24427 0.24752 0.25001 0.25153 0.25320 0.25633 0.27195 0.27617 0.29126 0.29606 0.30766 0.30926 0.31102 0.31306 0.31617 0.32031 0.32168 0.32370 0.33953 0.34606 0.35606 0.36022 0.36121 0.36658 0.37552 0.39711 0.42660 0.42799 0.44191 0.44276 0.44637 0.44730 0.44899 0.45776 0.46094 0.47235 0.48195 0.49596 0.53801 0.79748 0.92532 1.01531 1.33084 RFO step: Lambda=-5.18874833D-07. 1 2 3 0.00219756 0.00000325 0.00000000 0.00000187 0.00000056 0.00000056 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 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 2.40408 2.40982 2.65414 1.87887 2.35177 2.61115 2.76032 1.93021 2.75805 1.93664 1.92933 2.65690 2.62323 1.96726 2.65195 2.55479 2.58236 2.76897 1.93306 3.00707 2.90374 2.09633 2.84201 2.09214 2.09010 2.65490 2.92258 2.08744 2.08871 2.05759 2.05520 2.86913 2.08979 2.09390 1.92415 2.08442 2.08645 2.09297 1.97973 2.02272 2.01071 1.87734 2.20502 2.19798 1.82820 2.10840 2.11990 2.04669 1.98384 1.86897 1.93067 1.90396 1.86415 1.91183 2.02709 1.88407 1.84508 1.95241 1.88001 1.86585 2.17485 1.82794 2.28034 2.11192 2.13705 2.03330 1.94901 1.89639 1.91627 1.89430 1.91423 1.89259 1.93979 2.11161 2.23163 2.12225 2.13872 2.02134 1.95149 2.14728 2.18436 1.97228 1.93284 1.93305 1.89279 1.88565 1.84183 2.14657 1.95101 2.18555 -0.01071 3.12088 0.10448 -2.99242 3.03590 -0.06100 1.11191 -3.08244 -1.01524 -1.81872 0.27012 2.33733 1.60122 -0.50271 -2.58501 -0.78249 -2.88642 1.31446 3.13404 0.00183 -0.08510 3.06587 -0.00083 -3.13153 -3.06527 0.08722 0.00177 -3.12257 -0.00055 3.12987 -0.02864 -3.12644 -3.02932 0.15606 3.12898 1.00144 -1.03577 -0.14780 -2.27534 1.97063 2.88460 -1.19041 0.80140 -1.31447 0.89371 2.88552 0.75045 2.95863 -1.33275 0.50039 -2.68660 -1.65363 1.44256 2.59478 -0.59221 1.49032 -1.66323 -0.68319 2.44645 -2.72875 0.40088 -0.00225 3.12060 -3.13367 -0.01081 0.63253 -2.55331 -1.45754 1.63980 2.76085 -0.42499 0.07033 -3.08153 2.22021 -0.93164 -2.07467 1.05666 -0.00006 0.00022 0.00000 0.00001 -0.00010 -0.00003 0.00005 0.00000 0.00007 0.00000 -0.00002 0.00012 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00005 -0.00003 0.00001 0.00004 0.00000 0.00002 -0.00005 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00006 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00003 0.00008 0.00003 0.00001 -0.00004 -0.00007 -0.00001 0.00002 0.00004 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00007 0.00009 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00001 -0.00008 -0.00002 -0.00007 -0.00003 0.00008 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00008 0.00004 0.00002 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00006 0.00000 -0.00003 0.00000 0.00000 -0.00007 -0.00001 -0.00001 -0.00010 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00008 0.00008 -0.00013 -0.00009 -0.00005 -0.00001 0.00002 -0.00005 -0.00004 0.00009 0.00005 0.00011 -0.00009 -0.00002 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-0.00118 -0.00059 -0.00007 0.00044 0.00012 0.00005 -0.00012 -0.00009 0.00023 0.00005 0.00021 -0.00002 -0.00006 0.00042 -0.00008 -0.00014 -0.00007 -0.00009 -0.00035 0.00007 0.00000 -0.00045 -0.00016 0.00001 0.00017 -0.00001 0.00010 -0.00013 -0.00033 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00005 0.00005 -0.00007 0.00010 -0.00016 -0.00034 -0.00028 -0.00028 -0.00004 -0.00008 0.00014 0.00011 0.00001 -0.00016 0.00033 0.00005 -0.00017 -0.00021 0.00000 0.00039 -0.00004 0.00004 0.00010 0.00055 -0.00005 -0.00006 -0.00034 -0.00026 -0.00029 -0.00011 0.00040 0.00003 0.00002 -0.00002 -0.00015 -0.00052 0.00014 0.00037 0.00025 -0.00010 0.00011 -0.00021 0.00008 -0.00030 -0.00025 0.00055 0.00007 0.00002 -0.00009 -0.00009 0.00037 -0.00016 0.00001 0.00003 -0.00018 -0.00002 0.00021 -0.00019 0.00029 -0.00073 0.00058 -0.00005 -0.00163 -0.00226 -0.00187 -0.00185 -0.00219 0.00033 0.00036 0.00001 0.00044 0.00020 0.00027 0.00115 0.00091 0.00099 -0.00097 -0.00118 0.00136 0.00116 -0.00005 0.00060 -0.00238 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2.55471 2.58194 2.76903 1.93305 3.00652 2.90355 2.09632 2.84216 2.09213 2.09020 2.65476 2.92224 2.08743 2.08869 2.05758 2.05519 2.86920 2.08975 2.09394 1.92400 2.08459 2.08616 2.09253 1.97940 2.02243 2.01068 1.87722 2.20511 2.19818 1.82826 2.10834 2.12014 2.04673 1.98353 1.86884 1.93062 1.90451 1.86415 1.91178 2.02735 1.88472 1.84492 1.95224 1.87962 1.86561 2.17443 1.82789 2.28082 2.11194 2.13710 2.03326 1.94884 1.89597 1.91628 1.89470 1.91450 1.89248 1.93985 2.11142 2.23174 2.12198 2.13843 2.02191 1.95156 2.14727 2.18428 1.97218 1.93320 1.93281 1.89277 1.88565 1.84183 2.14649 1.95126 2.18538 -0.01076 3.12039 0.10533 -2.99192 3.03374 -0.06351 1.11015 -3.08408 -1.01724 -1.81747 0.27149 2.33833 1.60172 -0.50263 -2.58476 -0.78124 -2.88558 1.31547 3.13324 0.00119 -0.08351 3.06763 -0.00168 -3.13110 -3.06849 0.08527 -0.00060 -3.12353 0.00139 3.13050 -0.02819 -3.12621 -3.03072 0.15445 3.12875 1.00105 -1.03624 -0.14623 -2.27394 1.97196 2.88563 -1.18886 0.80289 -1.31341 0.89529 2.88704 0.75173 2.96043 -1.33101 0.49976 -2.68687 -1.65414 1.44242 2.59399 -0.59264 1.48999 -1.66377 -0.68447 2.44494 -2.72940 0.40002 -0.00038 3.12094 -3.13161 -0.01028 0.63114 -2.55448 -1.45857 1.63899 2.75954 -0.42608 0.06915 -3.08316 2.21942 -0.93289 -2.07549 1.05539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000035 0.008336 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062484e-06 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 17 18 18 18 13 16 19 34 19 13 14 23 10 26 27 12 17 28 15 17 16 18 31 11 13 20 12 21 22 15 16 24 25 29 30 19 32 33 1.2722 1.2752 1.4045 0.9943 1.2445 1.3818 1.4607 1.0214 1.4595 1.0248 1.021 1.406 1.3882 1.041 1.4034 1.3519 1.3665 1.4653 1.0229 1.5913 1.5366 1.1093 1.5039 1.1071 1.106 1.4049 1.5466 1.1046 1.1053 1.0888 1.0876 1.5183 1.1059 1.108 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 13 13 14 10 10 26 12 12 17 15 16 16 18 6 6 6 11 11 13 10 10 10 12 12 21 7 7 11 1 1 5 5 5 5 16 16 24 8 8 12 2 2 9 7 7 8 9 9 9 19 19 32 3 3 4 3 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 34 14 23 23 26 27 27 17 28 28 17 18 31 31 11 13 20 13 20 20 12 21 22 21 22 22 11 15 15 5 10 10 16 24 25 24 25 25 12 29 29 9 14 14 8 30 30 19 32 33 32 33 33 4 18 18 110.2455 119.4286 119.5448 119.9181 113.4303 115.8935 115.2051 107.5636 126.3381 125.9348 104.7484 120.8026 121.4614 117.267 113.6657 107.084 110.619 109.0888 106.8079 109.5401 116.1438 107.9491 105.7151 111.8651 107.7169 106.9055 124.61 104.7334 130.6539 121.0042 122.4439 116.4998 111.6701 108.6551 109.7943 108.5353 109.677 108.4372 111.1421 120.9862 127.8631 121.5958 122.5399 115.8143 111.8124 123.0298 125.1546 113.0032 110.7435 110.7555 108.4491 108.04 105.5291 122.9895 111.7847 125.223 -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 = 0.0001|-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 = -0.0001|-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 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 34 34 14 14 23 23 13 13 13 23 23 23 26 26 26 27 27 27 17 17 28 28 12 12 28 28 17 17 15 15 18 18 31 31 16 16 16 31 31 31 6 6 6 13 13 13 20 20 20 6 6 11 11 20 20 10 10 21 21 22 22 7 7 11 11 5 5 24 24 25 25 9 9 32 32 33 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 18 18 18 18 18 19 19 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 17 17 17 17 15 15 17 17 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 4 18 1 10 1 10 16 24 25 16 24 25 11 13 20 11 13 20 11 15 11 15 8 30 8 30 12 29 7 30 2 14 2 14 19 32 33 19 32 33 12 21 22 12 21 22 12 21 22 1 5 1 5 1 5 7 15 7 15 7 15 8 29 8 29 2 9 2 9 2 9 3 4 3 4 3 -0.6138 178.8134 5.9862 -171.4529 173.9441 -3.4949 63.7075 -176.6109 -58.1687 -104.2049 15.4767 133.9189 91.7434 -28.8029 -148.1099 -44.8334 -165.3797 75.3133 179.5673 0.1048 -4.876 175.6614 -0.0475 -179.4234 -175.627 4.9971 0.1013 -178.9101 -0.0317 179.3283 -1.6408 -179.1319 -173.5671 8.9418 179.2773 57.3784 -59.3453 -8.4684 -130.3673 112.909 165.2753 -68.2053 45.9171 -75.3135 51.2059 165.3283 42.9974 169.5168 -76.3608 28.6703 -153.9308 -94.7461 82.6528 148.6701 -33.931 85.3889 -95.2962 -39.1437 140.1712 -156.3459 22.969 -0.129 178.7974 -179.546 -0.6195 36.2411 -146.294 -83.5111 93.9538 158.1848 -24.3502 4.0297 -176.5584 127.2089 -53.3791 -118.87 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13809999999984 AuxInfo=1/0/N:11,15,14,18,17,12,10,16,19,13,6,8,9,5,7,2,3,4,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,18.1,19.1/rA:34O1O1OO1NNNN2NCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s7s11;s1s5s10;s5;s8s12;s2s9s14;s7s8;s9;s3s4s18;s10;s11;s11;s5;s14;s14;s6;s6;s7;s15;s17;s9;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803571 0.000000 5.373251 4.357152 0.000000 6.508849 4.555277 2.242992 0.000000 2.280338 2.800711 5.744711 6.754665 0.000000 2.792800 5.750091 8.150981 9.101749 3.610286 0.000000 4.365888 2.872636 7.049797 7.000897 3.304653 4.806258 0.000000 6.234545 4.910026 9.225395 9.108508 4.889031 5.829846 2.269241 0.000000 4.392242 2.276853 2.641053 3.625484 3.738628 6.909307 5.108506 7.079449 0.000000 2.438713 4.470464 7.448946 8.229937 2.486546 1.481565 3.385368 4.535427 5.889161 0.000000 3.215420 4.310567 7.613600 7.969604 3.306270 2.559468 2.546424 3.740209 6.133877 1.551080 0.000000 4.162294 3.945750 7.866180 8.006136 3.436087 3.797819 1.405000 2.290809 6.046157 2.505539 1.480522 0.000000 1.218024 3.478988 6.008259 6.994751 1.403625 2.427394 3.513642 5.182863 4.501293 1.538732 2.503442 3.227717 0.000000 2.751468 2.443349 4.547677 5.779388 1.468422 4.831508 4.156406 5.924417 2.466095 3.852553 4.555364 4.637600 2.475910 0.000000 5.437393 5.017833 9.140219 9.208702 4.444918 4.610088 2.242894 1.393114 7.154183 3.454764 2.613833 1.402376 4.401637 5.692365 0.000000 3.447989 1.221994 3.709965 4.488381 2.481863 5.717664 3.818469 5.799040 1.398211 4.586840 4.810349 4.682030 3.299700 1.531097 5.789328 0.000000 5.682552 3.706877 8.029419 7.822182 4.287421 5.903836 1.405386 1.354257 5.899941 4.480124 3.685559 2.256959 4.733424 5.077625 2.200242 4.693877 0.000000 5.447146 2.764017 2.381064 2.453757 4.957871 7.968440 5.570241 7.548132 1.471830 6.901301 6.865069 6.673488 5.608320 3.842871 7.765124 2.482702 6.257345 0.000000 5.712850 3.800473 1.375822 1.203640 5.805471 8.379209 6.474955 8.597174 2.491538 7.492419 7.416293 7.459592 6.162332 4.711852 8.669171 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6.360216 5.816148 0.994255 2.428745 6.976719 9.077688 8.590001 10.721567 3.608280 8.666173 9.103732 9.383083 7.181273 5.708651 10.638540 4.968051 9.517830 3.291363 1.981832 9.315433 8.519518 10.116350 7.831113 6.080396 5.237664 8.411124 10.007544 7.580740 11.570582 9.400540 3.083185 3.978979 3.925125 0.000000 0.6140334 0.1786224 0.1522075 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9016 LenP2D= 28957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.13D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -963.148410227486 -962.966636147324 0.181774080162 -963.426458192356 -0.459822045032 -963.426909074292 -0.000450881936 -963.497695238804 -0.070786164512 -963.551199845495 -0.053504606691 -963.552435655271 -0.001235809777 -963.552554621381 -0.000118966110 -963.552593092597 -0.000038471216 -963.552498534370 0.000094558227 -963.552497151429 0.000001382941 -963.552499267944 -0.000002116515 -963.552499276648 -0.000000008704 -963.552499328277 -0.000000051629 -963.552499331747 -0.000000003471 -963.552499332008 -0.000000000261 -963.552499332087 -0.000000000079 -963.552499332068 0.000000000019 -963.552499332 18 9.598103312096e+02 -5.151043046735e+03 1.779015806869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88945830e+00 -1.45373441e+00 -2.77204918e-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 8 8 8 8 7 7 7 7 7 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 -0.025592926 -0.033277125 0.055232684 0.030607293 0.056849881 0.015609164 0.002661769 -0.030568919 -0.003146423 -0.023156535 0.050224665 0.043643715 -0.008774283 -0.004392265 0.004716422 -0.006231610 0.003307352 0.000594865 0.018509172 0.011800510 -0.009183338 -0.006786069 0.008991771 -0.007909959 0.003623145 0.007586225 0.004620399 0.008665585 -0.016991791 -0.008107394 0.004733336 0.004372298 0.013925204 -0.001570814 0.011628445 0.000325177 0.023299450 0.030004238 -0.063632255 0.005757601 -0.013708052 -0.001701742 -0.016288335 -0.000690847 0.002372444 -0.041645536 -0.051067694 -0.014078459 0.009330999 -0.011421634 0.008726903 0.002479549 0.013710867 -0.012186005 0.015546037 -0.027407623 -0.031222262 -0.007689400 0.002109501 0.010650140 0.000266243 -0.002402799 -0.002250622 -0.001901785 -0.002394551 -0.004901176 0.006895071 0.000478527 -0.001012282 0.000901519 0.003004681 0.005500552 0.003921640 0.010401299 -0.005013788 -0.008652810 -0.005646921 0.004337624 0.013141588 0.002330859 -0.001814768 -0.010421589 -0.003943293 -0.002049813 0.009385987 -0.001131595 0.000172502 -0.003785258 0.003037128 -0.002111754 0.003243655 -0.002671888 -0.001404018 0.003396954 -0.001125008 0.006210519 -0.004499852 -0.015537837 -0.001836170 0.000630207 0.004541594 -0.003076088 0.063632255 0.017564906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -963.575240435670 -963.575343112550 -0.000102676880 -963.575342298911 0.000000813638 -963.575403673457 -0.000061374546 -963.575401591020 0.000002082437 -963.575404203985 -0.000002612965 -963.575404204111 -0.000000000126 -963.575404217582 -0.000000013471 -963.575404219197 -0.000000001615 -963.575404219479 -0.000000000282 -963.575404219500 -0.000000000021 -963.575404219 11 9.592781100102e+02 -5.142415137105e+03 1.774991774036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.850428 -18.802453 -18.770522 -18.750691 -14.063675 -14.048469 -14.028567 -13.971175 -13.970474 -10.077716 -10.036760 -10.012723 -9.985273 -9.975794 -9.948959 -9.934776 -9.928196 -9.913353 -9.899476 -1.054546 -0.984953 -0.976013 -0.963770 -0.914707 -0.883671 -0.865684 -0.809264 -0.778851 -0.735172 -0.707233 -0.686342 -0.639547 -0.607430 -0.594398 -0.570394 -0.550586 -0.534544 -0.521237 -0.518492 -0.487963 -0.472489 -0.470914 -0.467474 -0.459413 -0.444126 -0.433994 -0.417861 -0.414126 -0.403414 -0.401311 -0.395949 -0.380872 -0.377863 -0.374346 -0.362960 -0.352890 -0.351723 -0.349443 -0.346675 -0.326234 -0.321256 -0.313655 -0.270904 -0.256132 -0.252335 -0.241661 -0.227964 -0.223245 -0.198032 -0.194509 -0.173441 -0.085203 -0.058887 -0.040712 -0.004678 0.001249 0.027406 0.039597 0.044700 0.068759 0.075298 0.084176 0.092274 0.100654 0.114818 0.120880 0.123194 0.127255 0.129884 0.143086 0.146559 0.150968 0.156685 0.159889 0.160437 0.171056 0.175715 0.185769 0.188768 0.199996 0.210069 0.213869 0.226369 0.229888 0.241003 0.250227 0.261880 0.266977 0.271133 0.276376 0.287128 0.296204 0.306891 0.308108 0.317912 0.328227 0.335004 0.341371 0.347251 0.353386 0.360877 0.366133 0.383634 0.387083 0.395111 0.408146 0.409812 0.430704 0.438290 0.441349 0.451926 0.456063 0.468260 0.474341 0.477711 0.486078 0.496339 0.497558 0.523143 0.531110 0.547544 0.559117 0.567684 0.570354 0.577492 0.597904 0.606258 0.612634 0.622507 0.630527 0.650475 0.673992 0.686215 0.703147 0.720196 0.728024 0.754655 0.773142 0.788200 0.802656 0.807339 0.811219 0.820749 0.836410 0.842111 0.849529 0.867029 0.871236 0.878147 0.903929 0.910198 0.922259 0.941780 0.973303 0.984254 0.993943 1.019210 1.042305 1.048956 1.069140 1.086171 1.100819 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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 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 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 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 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 1.13251 0.85919 0.97051 0.86476 1.21104 1.04031 1.12821 0.37547 0.36946 0.32580 1.13244 0.85930 0.96025 0.87866 1.21435 1.04909 1.13668 0.42902 0.24242 0.42678 1.13234 0.85944 0.95101 0.88239 1.14760 1.06089 1.24402 0.38848 0.29012 0.49472 1.13256 0.85911 0.98096 0.85322 1.12500 1.21894 1.02570 0.29272 0.39855 0.31950 1.15915 0.83113 0.82499 0.70447 0.95218 1.15284 1.01116 0.12389 0.43517 0.16138 1.15921 0.83128 0.82304 0.76811 0.96529 1.13294 1.00711 0.16471 0.46787 0.28450 1.15923 0.83097 0.83523 0.76430 1.02497 1.04044 1.03627 0.21064 0.29630 0.25979 1.15987 0.83032 0.89414 0.75008 0.94606 0.94997 0.99616 0.01455 0.26340 0.27780 1.15914 0.83116 0.82734 0.70088 1.01389 1.01019 1.09783 0.17011 0.20893 0.34901 1.17438 0.81407 0.73290 0.58293 0.86321 0.83854 0.88547 0.11643 0.04108 0.13901 1.17429 0.81413 0.72357 0.66925 0.93750 0.84169 0.88923 0.25217 0.07674 0.17028 1.17436 0.81421 0.75377 0.31948 0.81022 0.87691 0.88796 -0.13365 0.05838 0.04961 1.17457 0.81402 0.79271 0.25993 0.91598 0.73833 0.81825 0.05677 0.15187 0.05158 1.17426 0.81422 0.72994 0.67048 0.78313 0.93728 0.94006 0.08292 0.17434 0.20752 1.17435 0.81420 0.75394 0.54193 0.94745 0.82797 0.83397 0.22014 0.20061 0.16217 1.17457 0.81410 0.79619 0.23096 0.83283 0.85264 0.78288 0.03150 0.03315 0.10736 1.17437 0.81432 0.77333 0.42450 0.90892 0.84283 0.82944 0.14362 0.18055 0.16966 1.17423 0.81430 0.73758 0.63655 0.85008 0.90788 0.91624 0.07006 0.12665 0.15808 1.17468 0.81398 0.81126 0.23342 0.88727 0.78048 0.75563 0.12028 0.08998 0.14314 0.51516 0.24437 0.50867 0.25381 0.51072 0.26578 0.48922 0.17133 0.50858 0.23623 0.50872 0.23823 0.48889 0.19843 0.50209 0.23125 0.45869 0.15411 0.51615 0.22600 0.51274 0.23282 0.48153 0.15435 0.50166 0.21498 0.50046 0.21010 0.46691 0.13261 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 O O O O N N N N N 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 -0.277252 -0.328996 -0.451017 -0.206277 -0.356368 -0.604044 -0.458128 -0.082358 -0.368472 -0.188016 -0.548854 0.388748 0.226009 -0.514156 -0.476718 0.343819 -0.261554 -0.391670 0.189883 0.240478 0.237518 0.223509 0.339454 0.255189 0.253050 0.312677 0.266660 0.387208 0.257843 0.254439 0.364119 0.283357 0.289438 0.400482 0.00000 -1.87991625e+00 -1.68494514e+00 -6.91861295e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7783 -4.2827 -0.1759 6.4191 -106.6639 -126.0766 -114.7096 4.0143 17.9531 9.0755 9.1528 -10.2599 1.1071 4.0143 17.9531 9.0755 -38.5570 12.9550 26.0466 -111.0453 -111.7563 28.9284 -14.6529 -21.9490 24.6241 50.1957 -5922.7790 -1904.0754 -1072.7888 -49.6603 955.6411 -450.1779 426.1410 724.0789 397.7457 -1344.1433 -1377.8751 -507.9904 90.9413 265.3638 -241.1392 0 -963.5754042 9.249E-9 6.791E-5 6.8048558,-7.6279591,0.8231033,2.9845261,13.3476566,6.7474376 C01 [X(C10H15N5O4)] -1.8799162 -1.6849451 -0.0691861 @ 0.000041003 0.000019190 -0.000042657 0.000093789 0.000200086 0.000029764 0.000003837 -0.000012646 0.000024511 0.000093652 -0.000054123 -0.000023780 0.000078689 -0.000019892 0.000072706 0.000030757 -0.000079802 0.000050922 -0.000134492 0.000001080 -0.000064368 0.000010879 0.000159532 0.000126515 0.000084076 -0.000000622 0.000052987 -0.000026725 0.000102122 -0.000043771 -0.000100417 -0.000117835 0.000023930 0.000214202 0.000023537 0.000007662 -0.000025161 0.000017339 0.000025792 -0.000101087 0.000087928 0.000021691 -0.000109350 -0.000092405 -0.000054595 -0.000096577 -0.000318847 -0.000088437 0.000012571 -0.000130243 -0.000066532 -0.000001689 0.000006899 -0.000011615 -0.000134317 0.000046609 -0.000032003 0.000013812 0.000015530 -0.000001199 0.000033797 0.000027377 0.000018125 0.000016715 0.000018168 -0.000000253 -0.000014200 0.000004369 -0.000005221 0.000023193 -0.000022284 -0.000012140 0.000004262 -0.000000559 -0.000005342 -0.000002763 0.000014314 0.000001812 -0.000021456 0.000018324 -0.000001989 0.000017082 0.000080169 0.000050245 -0.000003974 0.000005582 -0.000021574 0.000004738 -0.000007129 -0.000019077 -0.000025132 0.000021151 -0.000023096 0.000000721 -0.000009458 0.000014317 0.000027396 0.000007338 -0.000007219 -0.000007829 -0.000010801 0.000003888 254.13809999999984 AuxInfo=1/0/N:11,15,14,18,17,12,10,16,19,13,6,8,9,5,7,2,3,4,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,18.1,19.1/rA:34O1O1OO1NNNN2NCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s7s11;s1s5s10;s5;s8s12;s2s9s14;s7s8;s9;s3s4s18;s10;s11;s11;s5;s14;s14;s6;s6;s7;s15;s17;s9;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000273340 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:11,15,14,18,17,12,10,16,19,13,6,8,9,5,7,2,3,4,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,18.1,19.1/rA:34O1O1OO1NNNN2NCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s7s11;s1s5s10;s5;s8s12;s2s9s14;s7s8;s9;s3s4s18;s10;s11;s11;s5;s14;s14;s6;s6;s7;s15;s17;s9;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12705.inp" -scrdir="/scratch/" chk=000273340-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 000273340 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000329 0.000080 0.067626 0.018311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.134621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1444.5698422078 220 516 220 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 34 34 34 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 0 254.13809999999984 AuxInfo=1/0/N:11,15,14,18,17,12,10,16,19,13,6,8,9,5,7,2,3,4,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,18.1,19.1/rA:34O1O1OO1NNNN2NCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s7s11;s1s5s10;s5;s8s12;s2s9s14;s7s8;s9;s3s4s18;s10;s11;s11;s5;s14;s14;s6;s6;s7;s15;s17;s9;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.481339 0.000000 5.499718 4.835936 0.000000 6.679466 5.211581 2.329139 0.000000 2.310554 2.885772 6.024167 7.268133 0.000000 2.735272 5.438578 8.231502 9.289885 3.638801 0.000000 4.382881 2.813867 7.600537 7.970567 3.151024 4.843090 0.000000 6.312112 4.979995 9.730756 10.112130 4.769927 6.043870 2.269218 0.000000 3.627981 2.306423 2.614171 3.671354 3.649953 6.257951 5.005943 7.124850 0.000000 2.465155 4.347111 7.746838 8.751542 2.482960 1.459497 3.483643 4.724972 5.487133 0.000000 3.344538 4.081587 8.154920 8.757762 3.234597 2.554751 2.576926 3.789306 5.755427 1.591275 0.000000 4.243663 3.820729 8.398724 8.902630 3.307104 3.894206 1.405972 2.316336 5.835608 2.627343 1.503927 0.000000 1.272184 3.326213 6.261188 7.417449 1.381761 2.410166 3.498500 5.217044 4.048180 1.536590 2.548048 3.245810 0.000000 2.763493 2.477844 4.761145 6.139526 1.460698 4.845303 3.874642 5.661146 2.469789 3.837495 4.464741 4.434054 2.454847 0.000000 5.541932 4.977729 9.647004 10.140580 4.327549 4.829444 2.226038 1.403352 7.048401 3.632404 2.643602 1.404914 4.441763 5.476504 0.000000 3.019438 1.275223 3.974206 4.881183 2.488749 5.372017 3.702669 5.793788 1.366526 4.396698 4.584539 4.529413 3.054438 1.546564 5.705275 0.000000 5.686391 3.780378 8.534458 8.832740 4.130311 6.001842 1.388155 1.351937 5.955572 4.606026 3.706383 2.254250 4.713730 4.757188 2.182454 4.670755 0.000000 4.603236 2.790516 2.420871 2.456329 4.891401 7.170806 5.588258 7.749888 1.465276 6.454490 6.451671 6.514775 5.133393 3.848678 7.743431 2.462751 6.502064 0.000000 5.604151 4.289272 1.404513 1.244506 6.109130 8.273271 7.096136 9.252484 2.488162 7.701823 7.833075 7.990623 6.310038 4.941545 9.236698 3.770935 8.000188 1.518279 0.000000 3.297241 4.892835 8.386280 9.511411 2.616908 2.121568 3.657980 4.431631 6.070117 1.109329 2.187157 2.735402 2.175310 4.069752 3.367947 4.899655 4.522450 7.152601 8.414452 0.000000 3.092586 3.700204 7.595964 8.007048 3.523153 2.862264 2.814379 4.427072 5.313326 2.200835 1.107111 2.174322 2.688972 4.503566 3.448378 4.287180 4.092359 5.814558 7.165612 3.084421 0.000000 4.186968 5.156178 9.182399 9.741689 4.234514 2.659734 3.412812 4.115097 6.831417 2.169994 1.106034 2.120730 3.458554 5.527428 2.787942 5.684410 4.340918 7.485918 8.850550 2.572808 1.777965 0.000000 3.218865 3.290576 6.868013 8.027470 1.021425 3.953152 2.756044 3.980907 4.415978 2.617546 3.173274 2.872558 2.084339 2.159918 3.633595 3.151481 3.486045 5.606152 6.891752 2.388950 3.714161 4.096999 0.000000 3.838716 2.945047 5.163845 6.544478 2.094297 5.698813 4.098549 5.597365 3.000297 4.574409 5.130549 4.811571 3.357553 1.104626 5.646707 2.167534 4.682698 4.326417 5.369569 4.588245 5.295784 6.179070 2.343456 0.000000 2.694880 3.331755 4.364257 6.075602 2.109220 4.956914 4.899336 6.684225 2.565706 4.219888 5.110425 5.314623 2.743985 1.105299 6.391844 2.182826 5.836086 4.019503 4.835983 4.485774 5.105984 6.122499 2.939232 1.792809 0.000000 2.258438 5.312652 7.612661 8.656919 3.807878 1.024824 5.220144 6.701626 5.851904 2.090429 3.061124 4.455313 2.448681 4.783236 5.553907 5.151860 6.488081 6.685283 7.676743 2.952473 3.007414 3.306565 4.350880 5.753955 4.753427 0.000000 3.691503 6.181361 9.163762 10.108324 4.519470 1.020956 5.250461 6.195946 7.169817 2.115165 2.746184 4.114716 3.341541 5.786772 4.872414 6.249913 6.332604 8.004682 9.137140 2.590298 3.108872 2.419918 4.701611 6.606596 5.958889 1.727360 0.000000 3.871536 1.783323 6.595196 6.931214 2.829323 4.906635 1.041031 3.263870 4.020476 3.610798 2.905901 2.189767 3.208840 3.233684 3.238311 2.767256 2.169537 4.548174 6.057754 3.984809 2.823693 3.896167 2.740626 3.560146 4.251586 5.088474 5.453934 0.000000 6.140558 5.992799 10.582923 11.130532 5.059618 4.938943 3.291461 2.174463 8.002293 3.950918 3.065961 2.244358 5.030549 6.322680 1.088831 6.662469 3.216858 8.733547 10.214084 3.549307 3.974381 2.821435 4.354397 6.516437 7.164101 5.776312 4.783716 4.279941 0.000000 6.309574 3.860579 8.440628 8.616729 4.661941 6.942027 2.180732 2.168805 5.950949 5.526432 4.692727 3.295083 5.417689 4.994189 3.240346 4.768953 1.087568 6.389974 7.847427 5.459294 4.959073 5.387664 4.062427 4.748001 6.098672 7.359039 7.338291 2.593946 4.234985 0.000000 3.747605 3.228331 2.135991 3.823694 3.910163 6.448666 5.784056 7.853975 1.022931 5.807203 6.316889 6.507079 4.290308 2.631435 7.716645 2.091157 6.742217 2.137008 2.579351 6.345801 5.933555 7.375407 4.749103 3.138750 2.294198 5.985748 7.413447 4.849030 8.623352 6.770550 0.000000 5.328492 2.760546 3.188385 2.747583 5.241964 7.764630 5.436748 7.472646 2.125517 6.893533 6.708753 6.535638 5.656128 4.212179 7.654928 2.770439 6.160837 1.105868 2.142617 7.519812 6.112635 7.749042 5.797663 4.475888 4.597545 7.383158 8.560674 4.418069 8.695518 5.882337 2.919385 0.000000 4.347621 2.805857 3.132878 2.782508 5.003415 6.764019 5.417175 7.642465 2.127330 6.158576 6.013671 6.222202 4.975639 4.229621 7.511118 2.784428 6.448391 1.108043 2.138900 6.979294 5.234175 6.978229 5.741261 4.886916 4.444718 6.220768 7.520083 4.395494 8.461217 6.452538 2.836691 1.762620 0.000000 6.360215 5.816147 0.994254 2.428745 6.976718 9.077688 8.590002 10.721567 3.608280 8.666173 9.103732 9.383084 7.181273 5.708651 10.638540 4.968052 9.517830 3.291363 1.981832 9.315433 8.519518 10.116349 7.831113 6.080396 5.237664 8.411124 10.007543 7.580740 11.570582 9.400540 3.083184 3.978979 3.925125 0.000000 C10H15N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:11,15,14,18,17,12,10,16,19,13,6,8,9,5,7,2,3,4,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,18.1,19.1/rA:34O1O1OO1NNNN2NCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;s7s11;s1s5s10;s5;s8s12;s2s9s14;s7s8;s9;s3s4s18;s10;s11;s11;s5;s14;s14;s6;s6;s7;s15;s17;s9;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6140333 0.1786224 0.1522075 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= 10440 NPrTT= 53745 LenC2= 9016 LenP2D= 28957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.13D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -963.164635225372 -963.260982194689 -0.096346969317 -963.370841528087 -0.109859333398 -962.628486943069 0.742354585018 -963.517527228511 -0.889040285442 -963.555918718937 -0.038391490426 -963.574991258311 -0.019072539374 -963.575292147523 -0.000300889212 -963.575365999755 -0.000073852232 -963.575374302475 -0.000008302720 -963.575378271638 -0.000003969164 -963.575377583185 0.000000688453 -963.575378598207 -0.000001015022 -963.575378612137 -0.000000013929 -963.575378639778 -0.000000027641 -963.575378641137 -0.000000001359 -963.575378641238 -0.000000000102 -963.575378641238 0.000000000000 -963.575378641267 -0.000000000029 -963.575378641 19 9.592782311065e+02 -5.142415346132e+03 1.774991894177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907193. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.38D+02 5.97D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.10D+02 2.37D+00. 102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.61D-01 8.61D-02. 102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.44D-04 1.17D-03. 78 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.03D-08 1.68D-05. 11 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.97D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 6.19D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 500 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.804 -6.763 151.973 -0.395 -6.520 112.739 310.302 -23.636 269.271 13.153 -14.546 207.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2269.200S 2018-03-13T12:17:32.000+01:00 -18.85043 -18.80245 -18.77051 -18.75069 -14.06366 -14.04847 -14.02857 -13.97117 -13.97047 -10.07772 -10.03675 -10.01272 -9.98527 -9.97580 -9.94895 -9.93477 -9.92820 -9.91335 -9.89948 -1.05455 -0.98495 -0.97601 -0.96377 -0.91471 -0.88367 -0.86569 -0.80926 -0.77885 -0.73517 -0.70723 -0.68634 -0.63955 -0.60743 -0.59440 -0.57039 -0.55059 -0.53454 -0.52124 -0.51849 -0.48796 -0.47249 -0.47091 -0.46747 -0.45941 -0.44413 -0.43399 -0.41786 -0.41412 -0.40341 -0.40131 -0.39595 -0.38087 -0.37786 -0.37434 -0.36296 -0.35289 -0.35172 -0.34944 -0.34667 -0.32624 -0.32126 -0.31366 -0.27090 -0.25612 -0.25233 -0.24166 -0.22796 -0.22325 -0.19803 -0.19451 -0.17344 -0.08520 -0.05888 -0.04071 -0.00468 0.00125 0.02740 0.03960 0.04470 0.06876 0.07529 0.08418 0.09227 0.10065 0.11481 0.12087 0.12319 0.12725 0.12989 0.14309 0.14655 0.15097 0.15669 0.15989 0.16044 0.17106 0.17572 0.18576 0.18877 0.20000 0.21008 0.21387 0.22636 0.22988 0.24100 0.25022 0.26188 0.26697 0.27114 0.27639 0.28712 0.29626 0.30688 0.30809 0.31788 0.32821 0.33499 0.34138 0.34722 0.35339 0.36086 0.36614 0.38366 0.38708 0.39514 0.40814 0.40984 0.43069 0.43828 0.44135 0.45192 0.45606 0.46827 0.47434 0.47773 0.48608 0.49634 0.49757 0.52313 0.53110 0.54753 0.55914 0.56770 0.57035 0.57749 0.59789 0.60625 0.61263 0.62250 0.63054 0.65047 0.67398 0.68624 0.70316 0.72021 0.72802 0.75465 0.77314 0.78820 0.80266 0.80733 0.81121 0.82075 0.83642 0.84210 0.84952 0.86702 0.87125 0.87814 0.90392 0.91019 0.92226 0.94178 0.97330 0.98426 0.99395 1.01922 1.04233 1.04895 1.06914 1.08618 1.10081 1.11639 1.13598 1.14722 1.15366 1.16659 1.20072 1.23108 1.30248 1.32613 1.36287 1.41160 1.44802 1.45652 1.49191 1.52153 1.54721 1.63717 1.70901 1.75166 22.33673 22.37652 22.41613 22.46427 22.49878 22.54164 22.55886 22.61660 22.64972 22.68722 31.45618 31.48178 31.48805 31.51136 31.53769 41.40610 41.49055 41.53073 41.57111 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 O O O O N N N N N 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 -0.277241 -0.329091 -0.450999 -0.206277 -0.356471 -0.604080 -0.458209 -0.082359 -0.368461 -0.187779 -0.549143 0.388852 0.225984 -0.514143 -0.476725 0.343950 -0.261558 -0.391722 0.189854 0.240450 0.237570 0.223554 0.339470 0.255189 0.253071 0.312674 0.266668 0.387257 0.257857 0.254463 0.364092 0.283369 0.289449 0.400487 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 C C C C C C C C C C -0.277241 -0.329091 -0.050512 -0.206277 -0.017001 -0.024738 -0.070952 -0.082359 -0.004369 0.052672 -0.088020 0.388852 0.225984 -0.005883 -0.218868 0.343950 -0.007095 0.181095 0.189854 0.00000 -2.11551491e+00 9.30316593e-01 1.01787815e+00 1.92803549e+02 -6.76292965e+00 1.51972997e+02 -3.94925648e-01 -6.52012021e+00 1.12738715e+02 -5.5216 0.0007 0.0008 0.0010 1.4722 7.6856 18.3160 33.5329 47.2769 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2547 33.4396 47.2762 49.8975 61.4313 74.2407 98.9156 102.0717 117.7663 132.8843 172.9048 184.0535 232.8520 257.3299 282.0286 306.2742 308.8049 323.6443 326.2230 362.9358 378.3494 462.8794 492.3512 524.6027 542.3986 546.7305 554.8712 569.7023 636.2410 638.1780 652.7046 655.9500 657.6994 705.0127 738.1404 745.6268 784.3593 812.7268 817.6349 825.1606 896.9221 910.7544 935.9111 952.8716 967.9820 978.2244 1004.6516 1009.8845 1064.6069 1080.0435 1104.0895 1115.0630 1120.3547 1135.5162 1153.9740 1180.4609 1215.2511 1223.5137 1233.8366 1244.8026 1246.7014 1263.8152 1282.8907 1295.7392 1305.1284 1329.4684 1355.3513 1356.2376 1384.6655 1407.1991 1428.5697 1440.9581 1455.1917 1456.5701 1498.0785 1505.1766 1565.9652 1580.9724 1613.4482 1638.9828 1689.8044 2967.6949 2992.0720 2997.1472 3009.3429 3045.6520 3054.0351 3075.6606 3213.4513 3215.0245 3236.0430 3472.0032 3537.8182 3541.8530 3552.8403 3616.4838 6.5124 5.5607 8.8996 3.7949 6.4891 6.0200 5.8176 7.3877 5.0676 5.4467 3.2012 3.9344 4.0397 3.5656 2.4788 5.4538 1.6867 2.6473 3.1129 4.7318 3.6952 5.2785 1.9235 3.5158 1.3511 3.1484 1.4826 3.0048 1.2593 3.3741 2.8145 1.5318 3.6345 4.2704 5.0291 4.7435 1.4113 2.1537 2.7714 2.4403 5.7249 2.4366 4.9061 2.7715 1.8852 2.0343 1.9506 2.5274 4.7848 2.0263 2.4877 3.4503 1.4366 1.5385 1.7505 2.2246 1.0887 1.6161 1.6741 2.2094 1.8980 1.3635 1.3477 1.2568 2.2871 1.4251 4.2096 1.5031 1.5940 2.1433 1.1259 1.9004 1.0761 1.3106 2.0195 2.1946 2.6702 2.1030 6.9740 1.7030 9.3805 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