Gaussian 09 GINC-KIMIK2123 CBGUSER 000048550 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:16,15,14,12,8,7,11,9,10,13,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s12;s7;s7;s8;s8;s4;s5;s12;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20818.inp" -scrdir="/scratch/" chk=000048550.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048550 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 14 14 14 15 15 16 16 9 10 13 9 13 21 10 13 22 7 8 9 10 11 17 18 12 19 20 14 15 16 23 24 25 26 27 28 29 30 1.2307 1.2308 1.2323 1.3869 1.3897 1.0162 1.3869 1.3896 1.0162 1.5392 1.5356 1.5254 1.5254 1.5041 1.0998 1.0985 1.4925 1.0936 1.0976 1.5017 1.3421 1.3377 1.0869 1.0965 1.0892 1.0953 1.085 1.0849 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 17 6 6 6 12 12 19 1 1 4 2 2 5 7 7 14 8 8 16 3 3 4 11 11 11 24 24 25 11 11 27 12 12 29 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 21 21 13 22 22 8 9 10 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 4 6 6 5 6 6 14 15 15 16 23 23 4 5 5 24 25 26 25 26 26 27 28 28 29 30 30 126.9117 116.5402 116.331 126.9155 116.5323 116.3361 109.2937 107.0227 107.0258 109.5186 109.5264 114.3104 112.2909 110.0323 110.7922 109.135 109.7463 104.5502 110.7784 112.0482 111.0064 104.5958 110.5744 107.6227 122.2967 122.8835 114.7199 122.3041 122.8817 114.7153 117.2486 121.3156 121.4027 123.6849 118.2376 118.064 122.4079 122.4184 115.1268 110.9972 113.6287 110.3997 106.6084 106.4253 108.4538 121.6477 121.2552 117.0944 120.3997 121.6474 117.9529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 21 21 9 9 21 21 13 13 22 22 10 10 22 22 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 17 17 18 18 6 6 19 19 20 20 7 7 7 15 15 15 7 7 14 14 8 8 23 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 1 4 1 4 1 4 2 5 2 5 2 5 14 15 14 15 14 15 16 23 16 23 16 23 24 25 26 24 25 26 27 28 27 28 29 30 29 30 169.2873 -14.2514 -5.1291 171.3321 -179.7476 -2.183 -5.321 172.2436 -169.234 14.2864 5.1971 -171.2826 179.728 2.1636 5.2875 -172.2769 -58.9122 179.315 64.1972 -177.4274 60.7998 -54.3181 59.6141 -62.1587 -177.2766 -173.9161 69.6947 -50.6637 -56.9684 -173.3576 66.284 69.1281 -47.2611 -167.6195 87.4099 -89.028 -30.9591 152.603 -154.2752 29.2869 -87.4453 89.0115 30.9296 -152.6136 154.2415 -29.3017 91.3311 -90.7341 -146.3857 31.5491 -32.364 145.5708 119.0596 -62.3061 -120.0302 58.6041 -4.4418 174.1925 161.9372 -77.9247 44.1701 -15.9957 104.1424 -133.7628 0.201 -179.1888 178.0499 -1.3399 179.3659 -0.6612 0.7293 -179.2978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7278 LenP2D= 24765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.49D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00278 0.00303 0.00436 0.00778 0.00847 0.00965 0.01439 0.01639 0.01740 0.01823 0.01848 0.01875 0.02849 0.02895 0.02916 0.03015 0.03278 0.03595 0.04303 0.04466 0.05164 0.05308 0.05626 0.06083 0.07003 0.07122 0.08835 0.09124 0.09630 0.12975 0.13283 0.14276 0.15667 0.15866 0.15972 0.15996 0.16000 0.16001 0.16013 0.16039 0.16071 0.16138 0.17693 0.21680 0.21830 0.22658 0.23446 0.24404 0.24636 0.24871 0.24975 0.25234 0.26347 0.28129 0.28795 0.30180 0.30470 0.32262 0.33286 0.33664 0.33905 0.33988 0.34074 0.34220 0.34513 0.35134 0.35221 0.35332 0.35406 0.35438 0.35502 0.36380 0.43672 0.44733 0.44954 0.44975 0.46758 0.47462 0.56946 0.58681 0.85155 0.90032 0.90853 RFO step: Lambda=-4.91552332D-07. 1 2 3 0.00228001 0.00000285 0.00000000 0.00000265 0.00000198 0.00000198 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 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 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 2.37492 2.37317 2.37275 2.66000 2.65928 1.93777 2.67104 2.65691 1.93801 3.03428 2.94667 2.91230 2.90110 2.88200 2.09161 2.09182 2.86755 2.08772 2.08566 2.87235 2.56931 2.56314 2.07912 2.08478 2.08881 2.09411 2.07184 2.07068 2.07131 2.07257 2.22346 2.04238 2.01693 2.21640 2.04019 2.01569 1.95200 1.80511 1.88524 1.91656 1.91597 1.98715 2.03663 1.87625 1.83563 1.91635 1.91679 1.87460 1.97409 1.86740 1.88381 1.90504 1.92602 1.90571 2.09969 2.14391 2.03662 2.09337 2.16041 2.02806 2.04044 2.11371 2.12714 2.17537 2.02032 2.08740 2.14285 2.14608 1.99402 1.94416 1.95605 1.92965 1.88698 1.88407 1.85936 2.13046 2.12147 2.03118 2.11966 2.12056 2.04294 3.08542 -0.13649 -0.02335 3.03792 3.12476 -0.03994 -0.04925 3.06925 -2.90129 0.29396 0.07407 -3.01387 3.07304 -0.04540 0.09567 -3.02277 -0.93857 -3.09898 1.19038 -2.99986 1.12292 -0.87090 1.17168 -0.98873 -2.98255 3.14012 1.04185 -1.00712 -1.14954 3.03538 0.98641 1.04780 -1.05047 -3.09944 1.38161 -1.67745 -0.70419 2.51994 -2.86039 0.36374 -1.52435 1.56130 0.60821 -2.58932 2.76474 -0.43279 1.65053 -1.55603 -2.49294 0.58368 -0.43540 2.64123 1.90742 -1.24895 -2.29911 0.82771 -0.20480 2.92202 -3.12893 -1.01219 1.05936 0.07817 2.19490 -2.01673 0.03223 -3.12223 3.10559 -0.04887 3.12978 -0.01914 0.00349 3.13776 -0.00004 0.00004 -0.00002 0.00004 -0.00010 -0.00003 -0.00006 -0.00004 -0.00003 0.00018 -0.00006 0.00000 -0.00017 -0.00003 -0.00008 -0.00004 -0.00008 -0.00005 0.00001 -0.00004 -0.00006 -0.00007 -0.00006 -0.00004 0.00000 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00005 -0.00003 0.00004 0.00000 -0.00010 0.00000 0.00003 0.00004 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00005 0.00004 0.00002 -0.00005 0.00002 -0.00010 0.00003 0.00006 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00011 -0.00008 -0.00004 -0.00001 -0.00006 -0.00003 0.00013 -0.00021 -0.00005 -0.00017 0.00003 -0.00013 -0.00003 -0.00022 -0.00012 0.00012 -0.00012 -0.00005 -0.00010 -0.00008 -0.00010 0.00005 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00007 -0.00008 0.00013 -0.00003 -0.00005 0.00006 0.00019 -0.00028 0.00001 -0.00025 0.00038 -0.00009 -0.00027 0.00004 -0.00010 0.00022 -0.00002 0.00014 -0.00013 0.00038 -0.00046 0.00032 -0.00010 -0.00001 -0.00005 0.00007 0.00003 -0.00002 -0.00008 0.00014 -0.00010 -0.00003 0.00012 -0.00038 0.00008 0.00030 0.00002 -0.00005 0.00003 -0.00003 -0.00023 0.00007 0.00008 0.00028 -0.00015 0.00000 0.00005 -0.00004 0.00011 -0.00007 -0.00004 -0.00140 -0.00055 -0.00076 0.00009 0.00043 0.00042 -0.00020 -0.00021 0.00058 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0.00029 -0.00014 0.00005 -0.00017 0.00011 0.00010 -0.00015 0.00009 -0.00027 0.00007 0.00020 0.00004 -0.00006 0.00005 0.00007 -0.00009 0.00001 -0.00015 0.00021 -0.00004 -0.00003 0.00005 -0.00003 0.00016 -0.00006 -0.00011 -0.00155 -0.00243 -0.00003 -0.00092 0.00081 0.00179 -0.00070 0.00029 -0.00056 -0.00043 -0.00023 -0.00010 0.00079 -0.00020 0.00048 -0.00051 -0.00162 -0.00121 -0.00154 -0.00174 -0.00132 -0.00166 -0.00138 -0.00097 -0.00130 -0.00218 -0.00242 -0.00234 -0.00210 -0.00234 -0.00227 -0.00203 -0.00226 -0.00219 0.00106 0.00200 0.00087 0.00181 0.00053 0.00147 -0.00043 -0.00056 -0.00028 -0.00041 -0.00008 -0.00021 0.00045 0.00116 0.00003 0.00073 0.00022 0.00092 0.00314 0.00315 0.00367 0.00369 0.00325 0.00326 -0.00028 -0.00049 -0.00059 -0.00098 -0.00119 -0.00129 0.00022 -0.00106 0.00096 -0.00032 0.00049 -0.00006 0.00048 -0.00007 -0.00007 0.00005 0.00002 0.00029 -0.00031 -0.00009 -0.00015 -0.00013 -0.00009 0.00064 -0.00046 0.00009 -0.00053 0.00009 -0.00031 -0.00011 -0.00034 -0.00021 0.00013 -0.00020 -0.00014 -0.00017 -0.00021 -0.00019 0.00006 -0.00017 -0.00010 -0.00004 -0.00005 -0.00007 -0.00017 -0.00021 0.00033 0.00002 -0.00016 0.00017 0.00035 -0.00032 -0.00035 -0.00020 0.00069 -0.00022 -0.00072 0.00001 0.00029 0.00017 0.00004 0.00029 0.00001 0.00079 -0.00053 0.00022 -0.00025 -0.00022 -0.00026 0.00036 -0.00010 0.00003 -0.00025 0.00026 0.00000 -0.00019 0.00021 -0.00065 0.00015 0.00050 0.00005 -0.00011 0.00008 0.00004 -0.00033 0.00008 -0.00007 0.00048 -0.00019 -0.00004 0.00010 -0.00007 0.00028 -0.00013 -0.00015 -0.00294 -0.00299 -0.00079 -0.00083 0.00124 0.00221 -0.00090 0.00007 0.00002 -0.00081 0.00023 -0.00060 0.00088 -0.00009 0.00071 -0.00026 -0.00110 -0.00081 -0.00129 -0.00085 -0.00057 -0.00104 -0.00026 0.00003 -0.00045 -0.00185 -0.00266 -0.00255 -0.00216 -0.00297 -0.00286 -0.00210 -0.00291 -0.00279 0.00230 0.00238 0.00216 0.00224 0.00157 0.00164 -0.00160 -0.00072 -0.00097 -0.00009 -0.00086 0.00002 0.00125 0.00168 0.00086 0.00129 0.00134 0.00177 0.00318 0.00331 0.00433 0.00445 0.00404 0.00417 0.00108 0.00079 0.00039 0.00066 0.00037 -0.00003 0.00019 -0.00078 0.00063 -0.00033 0.00037 -0.00009 0.00025 -0.00022 2.37485 2.37322 2.37277 2.66029 2.65897 1.93768 2.67088 2.65678 1.93792 3.03492 2.94620 2.91239 2.90057 2.88209 2.09130 2.09172 2.86721 2.08750 2.08579 2.87215 2.56917 2.56297 2.07890 2.08459 2.08887 2.09394 2.07174 2.07063 2.07126 2.07250 2.22329 2.04217 2.01725 2.21641 2.04004 2.01586 1.95235 1.80479 1.88488 1.91637 1.91666 1.98693 2.03590 1.87626 1.83592 1.91652 1.91683 1.87490 1.97409 1.86819 1.88328 1.90526 1.92576 1.90549 2.09943 2.14426 2.03653 2.09340 2.16017 2.02832 2.04044 2.11352 2.12735 2.17472 2.02048 2.08790 2.14290 2.14597 1.99409 1.94420 1.95573 1.92973 1.88691 1.88456 1.85917 2.13042 2.12157 2.03111 2.11994 2.12043 2.04279 3.08247 -0.13948 -0.02414 3.03709 3.12600 -0.03773 -0.05014 3.06932 -2.90127 0.29315 0.07429 -3.01447 3.07392 -0.04549 0.09638 -3.02303 -0.93967 -3.09979 1.18910 -3.00071 1.12235 -0.87194 1.17142 -0.98870 -2.98299 3.13827 1.03919 -1.00967 -1.15170 3.03241 0.98355 1.04570 -1.05337 -3.10223 1.38391 -1.67507 -0.70203 2.52218 -2.85882 0.36538 -1.52594 1.56058 0.60724 -2.58942 2.76388 -0.43278 1.65177 -1.55436 -2.49209 0.58497 -0.43406 2.64300 1.91060 -1.24564 -2.29478 0.83216 -0.20076 2.92619 -3.12785 -1.01141 1.05975 0.07883 2.19527 -2.01676 0.03242 -3.12301 3.10622 -0.04920 3.13015 -0.01923 0.00374 3.13754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000037 0.007338 0.002280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.835647e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 14 14 14 15 15 16 16 9 10 13 9 13 21 10 13 22 7 8 9 10 11 17 18 12 19 20 14 15 16 23 24 25 26 27 28 29 30 1.2568 1.2558 1.2556 1.4076 1.4072 1.0254 1.4135 1.406 1.0255 1.6057 1.5593 1.5411 1.5352 1.5251 1.1068 1.1069 1.5174 1.1048 1.1037 1.52 1.3596 1.3564 1.1002 1.1032 1.1053 1.1082 1.0964 1.0958 1.0961 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 17 6 6 6 12 12 19 1 1 4 2 2 5 7 7 14 8 8 16 3 3 4 11 11 11 24 24 25 11 11 27 12 12 29 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 21 21 13 22 22 8 9 10 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 4 6 6 5 6 6 14 15 15 16 23 23 4 5 5 24 25 26 25 26 26 27 28 28 29 30 30 127.395 117.0195 115.5613 126.9901 116.8944 115.4905 111.8411 103.4252 108.0162 109.8111 109.7768 113.8555 116.6902 107.5014 105.1737 109.7987 109.8238 107.4068 113.1068 106.9944 107.9344 109.1505 110.3525 109.1889 120.3035 122.8367 116.69 119.9412 123.7824 116.1992 116.9088 121.1064 121.876 124.6397 115.7561 119.5989 122.776 122.9613 114.2487 111.3923 112.0735 110.5608 108.1159 107.9494 106.5336 122.0665 121.5513 116.3783 121.4475 121.4994 117.0518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 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 13 13 21 21 9 9 21 21 13 13 22 22 10 10 22 22 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 17 17 18 18 6 6 19 19 20 20 7 7 7 15 15 15 7 7 14 14 8 8 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 1 4 1 4 1 4 2 5 2 5 2 5 14 15 14 15 14 15 16 23 16 23 16 23 24 25 26 24 25 26 27 28 27 28 29 30 29 176.7815 -7.8206 -1.338 174.06 179.0354 -2.2882 -2.8216 175.8548 -166.2317 16.8425 4.2438 -172.682 176.0723 -2.6013 5.4816 -173.192 -53.7762 -177.5584 68.204 -171.8793 64.3386 -49.899 67.1324 -56.6498 -170.8874 179.9158 59.6938 -57.7037 -65.8636 173.9144 56.5169 60.0347 -60.1874 -177.5849 79.1604 -96.1106 -40.3471 144.382 -163.8884 20.8407 -87.3386 89.4561 34.848 -148.3573 158.408 -24.7973 94.5681 -89.1542 -142.8352 33.4425 -24.9466 151.3311 109.2872 -71.5594 -131.7293 47.4241 -11.7341 167.4193 -179.2743 -57.9944 60.6967 4.4788 125.7587 -115.5502 1.8464 -178.8908 177.9374 -2.7998 179.323 -1.0966 0.1999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:16,15,14,12,8,7,11,9,10,13,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s12;s7;s7;s8;s8;s4;s5;s12;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695783 0.000000 4.588667 4.588793 0.000000 2.293944 4.034567 2.299033 0.000000 4.034565 2.294095 2.299063 2.345765 0.000000 2.424920 2.424911 4.115670 2.453556 2.453472 0.000000 3.176261 3.176597 4.663662 3.197407 3.197207 1.539159 0.000000 2.814903 2.814890 5.495281 3.711620 3.711699 1.535587 2.507767 0.000000 1.230719 3.681103 3.596077 1.386907 2.817086 1.525442 2.463875 2.500057 0.000000 3.681152 1.230779 3.596127 2.817119 1.386927 1.525398 2.463888 2.500141 2.563142 0.000000 4.531049 3.056247 5.699010 4.549126 3.886110 2.527363 1.504100 2.967046 3.828132 2.923258 0.000000 3.052377 3.271669 5.659470 3.960345 4.047177 2.492336 3.835709 1.492514 2.907990 3.035589 4.383415 0.000000 3.588610 3.588620 1.232278 1.389742 1.389648 2.889067 3.567608 4.266007 2.483963 2.483939 4.640835 4.510427 0.000000 5.065637 3.990295 7.070261 5.653427 5.205157 3.406189 2.566268 3.172365 4.666119 4.056584 1.501701 4.600846 5.947949 0.000000 5.553469 2.990868 5.693459 5.075299 3.849325 3.338205 2.482342 3.966109 4.655532 3.117819 1.342118 5.230480 4.794907 2.481269 0.000000 3.202875 4.607673 6.496254 4.622726 5.182106 3.546372 4.796860 2.496356 3.531662 4.296933 5.459487 1.337723 5.406952 5.483119 6.434345 0.000000 3.555583 3.572163 4.046190 2.955246 2.964696 2.176765 1.099807 3.469207 2.702945 2.714573 2.134568 4.653966 3.126418 3.418475 2.632207 5.624343 0.000000 2.951261 4.170880 5.327793 3.574566 4.136908 2.185451 1.098532 2.792133 2.660576 3.437835 2.141394 4.131253 4.261491 2.662229 3.310399 4.840952 1.738794 0.000000 3.896215 2.500629 6.085672 4.558875 4.040324 2.194246 2.853270 1.093582 3.467067 2.673587 2.727957 2.060616 4.873144 2.721401 3.570442 3.136612 3.847595 3.286745 0.000000 2.703776 3.841160 6.173336 4.163250 4.588192 2.184330 2.686115 1.097650 2.807048 3.455871 3.197728 2.140999 4.953916 3.040410 4.410645 2.622892 3.713362 2.521138 1.768496 0.000000 2.503490 5.039947 2.505887 1.016166 3.254325 3.373699 4.010869 4.521851 2.053181 3.828756 5.434685 4.653781 2.053476 6.490047 5.999894 5.096927 3.694247 4.198161 5.447413 4.836018 0.000000 5.040084 2.503599 2.506050 3.254429 1.016195 3.373554 4.010357 4.521996 3.828806 2.053138 4.451796 4.781977 2.053470 5.801955 4.121917 5.958882 3.707069 5.015475 4.682803 5.463213 4.074725 0.000000 3.760213 2.870988 5.417582 4.107746 3.732440 2.865425 4.310480 2.223534 3.355605 2.836055 4.752626 1.086932 4.354346 5.145897 5.357378 2.083033 5.005283 4.822186 2.488016 3.107267 4.849907 4.291020 0.000000 6.152808 4.560797 7.844924 6.610512 5.930839 4.387071 3.480257 4.170737 5.702185 4.816982 2.153494 5.544672 6.773894 1.096525 2.614205 6.455992 4.175427 3.634086 3.554419 4.091093 7.468929 6.401148 6.000292 0.000000 4.983448 3.808195 7.312617 5.785251 5.320340 3.378270 3.020962 2.674080 4.672193 4.023549 2.180045 3.948192 6.129503 1.089190 3.134223 4.769938 4.024476 3.142267 2.021670 2.559361 6.639943 5.926078 4.506109 1.752554 0.000000 4.920797 4.845261 7.399444 5.789983 5.757773 3.745178 2.736528 3.525810 4.738161 4.695309 2.145088 4.970243 6.287447 1.095287 3.265544 5.659966 3.548348 2.379207 3.347726 3.064209 6.510274 6.460206 5.681476 1.755343 1.772354 0.000000 5.619540 2.948638 4.919548 4.696115 3.258530 3.437370 2.717307 4.394067 4.579615 2.912007 2.122887 5.524891 4.175564 3.481289 1.085006 6.769390 2.467123 3.669679 4.155574 4.961766 5.597657 3.386312 5.523404 3.690743 4.098315 4.173122 0.000000 6.536065 3.577505 6.672171 6.137150 4.765873 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3.573197 3.492664 1.862852 0.000000 4.395022 5.156146 6.725806 5.178075 5.612543 4.489655 5.952943 3.543447 4.443523 4.904310 6.672753 2.142987 5.786708 6.885589 7.506381 1.096092 6.664813 6.036060 4.204393 3.772113 5.591972 6.249282 2.471732 7.634813 6.038336 7.438100 7.686615 8.217399 0.000000 3.133650 5.281710 6.696589 4.671930 5.604998 3.813393 4.986639 2.809539 3.599461 4.783543 5.797228 2.144084 5.633517 5.807152 6.875104 1.096759 5.789940 4.766901 3.663729 2.498408 5.022063 6.453061 3.113481 6.678204 4.942582 6.139615 7.203922 7.625788 1.870231 0.000000 0.6194821 0.4674755 0.3702504 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7239 LenP2D= 24474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.68D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -761.290960940912 -760.915036656387 0.375924284526 -761.610230638412 -0.695193982026 -761.763891212868 -0.153660574455 -761.770428141102 -0.006536928234 -761.771741122995 -0.001312981893 -761.771886332848 -0.000145209853 -761.771913007472 -0.000026674624 -761.771916614054 -0.000003606583 -761.771981142645 -0.000064528590 -761.771980671264 0.000000471380 -761.771981605215 -0.000000933950 -761.771981668197 -0.000000062982 -761.771981713086 -0.000000044889 -761.771981715690 -0.000000002604 -761.771981715724 -0.000000000034 -761.771981715679 0.000000000045 -761.771981715739 -0.000000000060 -761.771981716 18 7.592372950757e+02 -4.099722186061e+03 1.417954105951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.22389105e-01 -2.31019069e-01 -3.04438474e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001961792 0.025887049 -0.024200825 -0.016253512 -0.005497070 0.030810669 0.030893974 -0.019408783 0.000021595 0.005182305 0.002650435 -0.005668453 -0.001085024 -0.007260731 0.005644820 -0.003893240 0.011785854 0.005967800 -0.002525965 -0.018621256 -0.013886626 -0.000008195 0.009526573 0.008581931 -0.011806183 -0.016889828 0.016500242 0.008451909 0.014203541 -0.022317923 -0.007515864 0.003986002 -0.006657810 0.000900116 0.003451056 0.001078287 -0.010572070 0.007541201 -0.000042345 -0.009830364 -0.006732331 -0.004176818 -0.001149986 -0.010511721 0.001165956 0.002213472 0.012498774 0.001544644 0.004630805 -0.004577930 0.000776906 0.000341869 0.008556213 -0.001203785 -0.003627161 -0.011462243 -0.000201767 0.001627081 0.000755276 -0.004097252 0.007420347 0.000130289 -0.003695080 0.003928086 -0.005635484 0.004761646 0.001882343 -0.006465167 0.007469131 -0.003901743 -0.003572449 0.002183136 0.000487006 0.008417994 0.003665122 -0.000540290 0.005253366 -0.006187585 0.005734460 -0.005262529 0.001945496 -0.005100742 -0.003500041 0.003662022 0.003422185 0.007205712 0.003351723 -0.001267412 0.003548229 -0.006794858 0.030893974 0.009455533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.789455815568 -761.789484687509 -0.000028871940 -761.789483931891 0.000000755617 -761.789484886416 -0.000000954524 -761.789484924706 -0.000000038291 -761.789484935706 -0.000000011000 -761.789484937107 -0.000000001401 -761.789484937125 -0.000000000018 -761.789484937149 -0.000000000025 -761.789484937 9 7.581940937099e+02 -4.045269224521e+03 1.391371252965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 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 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 -18.779664 -18.779012 -18.778303 -14.077011 -14.076216 -10.076059 -10.045414 -10.044386 -9.968700 -9.934817 -9.928445 -9.915909 -9.910695 -9.900190 -9.898889 -9.897631 -1.017642 -0.990706 -0.988701 -0.903152 -0.866272 -0.783877 -0.736328 -0.704618 -0.646332 -0.638043 -0.625405 -0.617347 -0.616226 -0.541591 -0.534132 -0.503097 -0.489426 -0.470972 -0.451896 -0.433833 -0.419118 -0.416099 -0.410794 -0.409779 -0.393266 -0.390604 -0.386061 -0.372825 -0.372155 -0.364316 -0.342284 -0.338867 -0.332906 -0.325938 -0.312331 -0.304533 -0.274824 -0.270784 -0.268335 -0.257144 -0.233679 -0.230509 -0.225611 -0.102573 -0.066732 -0.039665 -0.028275 -0.010091 0.038927 0.060917 0.073980 0.084903 0.092960 0.104283 0.107554 0.111205 0.122246 0.125303 0.128753 0.130231 0.139317 0.144315 0.148895 0.159474 0.164107 0.170184 0.171602 0.187842 0.189576 0.202641 0.213960 0.216334 0.226255 0.233056 0.249758 0.264267 0.273749 0.279567 0.285034 0.290140 0.295860 0.300006 0.313274 0.319039 0.328855 0.333510 0.343168 0.358401 0.358685 0.370231 0.388756 0.394583 0.403136 0.412358 0.419502 0.435269 0.440935 0.464830 0.468559 0.469588 0.484181 0.491347 0.502009 0.508433 0.515205 0.544502 0.551084 0.564236 0.572130 0.576569 0.595351 0.605201 0.639228 0.651385 0.674892 0.692208 0.717292 0.732045 0.753549 0.783971 0.800590 0.808134 0.826621 0.835339 0.856600 0.861134 0.872796 0.881246 0.883531 0.904565 0.933824 0.951462 0.969396 0.985534 0.994847 1.027442 1.050745 1.060008 1.102929 1.116371 1.146346 1.153749 1.167711 1.187897 1.189455 1.217781 1.231404 1.245768 1.320415 1.333789 1.410389 1.426388 1.483744 1.612099 1.715474 1.762233 22.296027 22.366939 22.440768 22.463182 22.496773 22.602828 22.618257 22.650428 22.661257 22.695463 22.703760 31.433407 31.462221 41.500644 41.537008 41.561153 29.117464 29.116455 29.116721 22.043080 22.042983 15.959075 15.956071 15.956192 15.956798 15.956391 15.957433 15.956220 15.956527 15.955889 15.955516 15.956602 2.289375 2.555126 2.595097 2.348424 2.211315 1.481424 1.498422 1.563312 1.933331 1.410834 1.474453 1.527125 1.805578 1.522142 1.473605 1.298461 1.355613 1.553660 1.342185 1.048138 1.228549 1.526208 1.755541 1.802321 2.315410 1.782761 1.532187 1.295157 1.400235 1.402748 1.370307 1.401982 1.233259 1.325077 1.353970 1.314887 2.068823 2.261311 2.364549 2.170187 1.224074 2.307735 1.412732 2.207319 2.222492 1.459479 1.364990 2.259497 1.413293 1.450834 1.361466 1.472502 1.079204 1.364746 1.582656 1.254254 1.464775 1.251008 1.525069 1.614406 1.499799 1.985057 1.438461 1.381131 1.572582 1.263377 1.403606 1.563149 1.140627 1.262330 1.284966 1.448676 1.476797 1.125391 1.823256 1.576313 1.609283 1.564930 1.595622 1.976863 1.423522 1.570902 1.528628 1.506657 1.574193 1.755935 1.525275 1.773856 1.813609 2.002646 1.676168 2.296151 2.685084 2.546736 2.623357 2.692745 2.142833 2.430269 2.356493 2.607364 2.509926 2.470935 2.099754 2.113114 1.968132 2.229904 1.962955 2.681003 2.177517 2.242648 2.272228 2.688611 2.189762 1.902582 2.288381 2.348996 2.304336 2.870803 2.672876 2.678801 2.772879 2.949724 2.768660 2.736740 2.719973 2.595133 2.697736 2.699692 2.938086 2.805779 2.960156 3.012437 2.934800 2.953416 2.913160 3.004429 2.709202 2.717612 2.735065 2.676813 2.753085 2.713342 2.720326 2.749170 2.759951 2.819065 2.627675 2.756635 3.042785 3.052195 2.981511 3.733481 3.500578 5.106838 5.203648 5.278848 57.402824 57.401952 57.394790 57.399230 57.403254 57.398021 57.403405 57.382268 57.401239 57.397630 57.392414 80.074090 80.075568 105.846438 105.841325 105.840129 7.581940937099D+02 PT2122.700S 2017-05-12T23:59:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.179693 -0.179567 -0.209960 -0.361113 -0.362665 0.120441 -0.698313 -0.545684 0.159331 0.153071 0.578054 -0.083572 0.142487 -0.831584 -0.720042 -0.583975 0.249613 0.276450 0.250925 0.236597 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13253 0.85913 0.97627 0.86128 1.28906 1.02934 1.05399 0.43806 0.27818 0.29355 1.13254 0.85910 0.97614 0.87089 1.18352 1.11159 1.07506 0.36324 0.37859 0.25257 1.13254 0.85915 0.97827 0.85042 1.04765 1.11445 1.21165 0.24765 0.36301 0.41601 1.15918 0.83105 0.83219 0.72033 1.01135 1.05917 1.05464 0.15580 0.25877 0.29055 1.15918 0.83102 0.83078 0.73016 0.99784 1.08504 1.04021 0.09604 0.34917 0.25919 1.17437 0.81384 0.72883 0.55953 0.86589 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0.26313 0.51402 0.26904 0.51307 0.25902 0.51291 0.27021 0.51142 0.25902 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.211396 -0.203236 -0.220798 -0.373023 -0.378641 0.104730 -0.611956 -0.534990 0.175748 0.168197 0.554706 -0.058339 0.151053 -0.830511 -0.696647 -0.579290 0.238951 0.257039 0.246550 0.230635 0.366756 0.363345 0.242575 0.231920 0.246023 0.229304 0.216940 0.227914 0.216880 0.229560 0.00000 -5.99510893e-01 -1.82979886e-01 -2.82634949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5238 -0.4651 -0.7184 1.7477 -98.9842 -96.7023 -99.1811 4.7478 4.0086 2.5197 -0.6950 1.5869 -0.8919 4.7478 4.0086 2.5197 -46.1328 -9.8063 -0.5700 3.5175 20.2363 -9.8389 23.8246 -9.3313 19.6105 2.2082 -2326.6460 -1539.3827 -776.2990 108.7276 -76.8952 -24.3850 -46.5778 -11.9195 3.4576 -678.7328 -453.3705 -397.2689 -41.2285 9.8486 -37.8232 0 -761.7894849 6.634E-9 7.18E-5 -0.5167189,1.1798514,-0.6631325,3.5299102,2.9802823,1.873362 C01 [X(C11H14N2O3)] -0.5995109 -0.1829799 -0.2826349 @ 0.000044491 -0.000020106 0.000021151 -0.000036147 0.000024995 0.000028384 -0.000026543 -0.000011389 -0.000010482 0.000108534 -0.000146509 -0.000010469 0.000018155 -0.000016464 -0.000022768 0.000057254 0.000136260 0.000362639 -0.000044293 -0.000225551 -0.000217714 0.000033165 -0.000042450 0.000062868 -0.000086337 0.000049793 -0.000013707 0.000060415 -0.000036150 -0.000233591 -0.000028886 0.000009194 0.000044639 0.000011062 -0.000006968 0.000055407 -0.000038708 0.000162779 0.000035918 -0.000037578 -0.000082706 -0.000033533 0.000023272 0.000021047 -0.000043952 -0.000065311 -0.000052926 -0.000012136 -0.000032451 0.000060534 0.000041987 -0.000003486 -0.000011868 0.000039453 0.000005183 0.000078028 -0.000045087 0.000028645 -0.000004568 -0.000032434 -0.000046025 0.000006156 -0.000001991 -0.000027461 0.000030848 -0.000008023 0.000008582 0.000002938 -0.000071805 0.000042018 0.000030012 0.000014588 -0.000001861 0.000000575 -0.000002622 0.000023733 0.000011668 0.000050386 -0.000017485 0.000024261 0.000015305 0.000019981 0.000009791 0.000024560 0.000007173 0.000003352 -0.000045147 0.000000910 -0.000004574 0.000008176 208.12929999999994 AuxInfo=1/0/N:16,15,14,12,8,7,11,9,10,13,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s12;s7;s7;s8;s8;s4;s5;s12;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000048550 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,15,14,12,8,7,11,9,10,13,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s12;s7;s7;s8;s8;s4;s5;s12;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21993.inp" -scrdir="/scratch/" chk=000048550-Freq.chk nprocshared=8 mem=31GB #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 000048550 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000390 0.000106 0.067761 0.020701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.368898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.9143893875 188 440 188 59 59 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 30 30 30 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 0 208.12929999999994 AuxInfo=1/0/N:16,15,14,12,8,7,11,9,10,13,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s12;s7;s7;s8;s8;s4;s5;s12;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818392 0.000000 4.649896 4.639934 0.000000 2.312148 4.078301 2.338789 0.000000 4.097568 2.312325 2.339716 2.362676 0.000000 2.460683 2.465354 4.223567 2.511013 2.504135 0.000000 3.109663 3.275131 4.862037 3.304840 3.310089 1.605670 0.000000 2.911075 2.890041 5.565646 3.746121 3.761532 1.559309 2.621560 0.000000 1.256754 3.738063 3.657903 1.407612 2.844630 1.541125 2.470282 2.536814 0.000000 3.744392 1.255829 3.660414 2.839077 1.413451 1.535198 2.541613 2.531447 2.577909 0.000000 4.493948 3.354422 6.034334 4.734778 4.169840 2.665311 1.525086 3.140411 3.893882 3.176467 0.000000 3.416564 3.249618 5.689179 4.051168 4.056678 2.567345 3.988009 1.517441 3.092305 3.028617 4.573157 0.000000 3.638474 3.626213 1.255607 1.407233 1.405975 2.970597 3.725774 4.319757 2.523416 2.523095 4.926811 4.546504 0.000000 4.985952 4.437042 7.384907 5.807598 5.522837 3.579723 2.595081 3.452468 4.719216 4.379280 1.519980 4.909904 6.222469 0.000000 5.572410 3.266869 6.135329 5.329317 4.200689 3.472584 2.513356 4.098394 4.765559 3.387848 1.359621 5.365816 5.164197 2.518249 0.000000 3.511165 4.571955 6.317680 4.538655 5.062528 3.573745 4.953617 2.546005 3.599484 4.223903 5.682300 1.356358 5.262681 5.855375 6.601970 0.000000 3.483369 3.578527 4.238253 3.058533 3.010584 2.207298 1.106832 3.550448 2.695180 2.715774 2.166676 4.766316 3.263320 3.445074 2.681235 5.724262 0.000000 2.697952 4.256919 5.420994 3.552834 4.171759 2.175765 1.106946 2.866395 2.530273 3.459882 2.167082 4.254931 4.311204 2.657394 3.367784 4.978739 1.784224 0.000000 3.938650 2.634651 6.185828 4.592402 4.119913 2.158465 2.810099 1.104772 3.470843 2.730118 2.750537 2.150128 4.947866 2.919476 3.556230 3.303298 3.787985 3.230735 0.000000 2.610275 3.944802 6.174756 4.096481 4.601088 2.170124 2.807889 1.103683 2.718190 3.474265 3.382424 2.164647 4.939476 3.328415 4.567326 2.682511 3.813177 2.611997 1.800049 0.000000 2.513557 5.094682 2.533249 1.025423 3.279551 3.437322 4.111242 4.561081 2.084303 3.861530 5.598548 4.772249 2.068102 6.601061 6.243937 5.025146 3.803979 4.161830 5.484471 4.755073 0.000000 5.116775 2.511252 2.535456 3.277805 1.025548 3.429568 4.135648 4.575377 3.866603 2.088302 4.773542 4.759627 2.066299 6.177131 4.529861 5.806958 3.762220 5.077789 4.783216 5.494321 4.104939 0.000000 4.268091 2.774765 5.612015 4.385685 3.844114 2.989771 4.450252 2.228018 3.691204 2.872333 4.888278 1.100222 4.549936 5.383778 5.428104 2.127054 5.120351 4.938793 2.496334 3.117001 5.179246 4.341565 0.000000 6.066175 4.871603 8.192689 6.773478 6.218321 4.486241 3.538926 4.281499 5.736440 5.053181 2.179611 5.649790 7.055907 1.103216 2.644813 6.652029 4.280398 3.726570 3.536938 4.256692 7.608308 6.750875 5.994938 0.000000 4.658441 4.377060 7.520251 5.761185 5.614199 3.409556 2.883707 2.821064 4.525316 4.346466 2.189724 4.181931 6.296806 1.105349 3.287074 5.020071 3.917063 2.832015 2.277192 2.566323 6.543623 6.325995 4.744086 1.788078 0.000000 5.012240 5.337927 7.728855 6.038995 6.102748 4.086811 2.881245 4.077026 4.946246 5.086126 2.172891 5.568222 6.604713 1.108155 3.216351 6.364979 3.612093 2.556750 3.769477 3.702865 6.711575 6.829234 6.178000 1.788466 1.773968 0.000000 5.675925 3.036757 5.394395 4.977179 3.571834 3.534869 2.755690 4.464754 4.703396 3.084475 2.152529 5.586030 4.559727 3.529552 1.096371 6.848118 2.535668 3.750329 4.071954 5.070861 5.888668 3.744540 5.527084 3.740372 4.229865 4.153914 0.000000 6.564779 3.943855 7.157849 6.411688 5.169178 4.448831 3.523981 4.845586 5.804517 4.309054 2.146712 6.080737 6.210683 2.759379 1.095754 7.332749 3.751837 4.273600 4.116580 5.286607 7.334940 5.390101 6.082612 2.420867 3.573197 3.492664 1.862852 0.000000 4.395023 5.156146 6.725807 5.178075 5.612543 4.489655 5.952943 3.543448 4.443524 4.904310 6.672754 2.142988 5.786708 6.885590 7.506381 1.096093 6.664813 6.036061 4.204393 3.772112 5.591973 6.249283 2.471732 7.634813 6.038336 7.438100 7.686615 8.217399 0.000000 3.133650 5.281711 6.696589 4.671930 5.604999 3.813393 4.986640 2.809539 3.599461 4.783544 5.797228 2.144084 5.633517 5.807153 6.875104 1.096759 5.789940 4.766902 3.663730 2.498408 5.022064 6.453061 3.113481 6.678204 4.942583 6.139615 7.203922 7.625788 1.870231 0.000000 C11H14N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,15,14,12,8,7,11,9,10,13,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s12;s7;s7;s8;s8;s4;s5;s12;s14;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6194821 0.4674755 0.3702504 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= 7750 NPrTT= 39718 LenC2= 7239 LenP2D= 24474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.68D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -761.316548492531 -760.820058204497 0.496490288034 -761.485858599933 -0.665800395436 -761.784065107209 -0.298206507277 -761.785719228489 -0.001654121280 -761.789000837473 -0.003281608984 -761.789416490242 -0.000415652769 -761.789487049759 -0.000070559518 -761.789504732092 -0.000017682333 -761.789507231069 -0.000002498977 -761.789469240556 0.000037990512 -761.789469917406 -0.000000676850 -761.789469720921 0.000000196485 -761.789469976249 -0.000000255328 -761.789469995373 -0.000000019124 -761.789469995787 -0.000000000414 -761.789469996048 -0.000000000260 -761.789469996050 -0.000000000003 -761.789469996 18 7.581942078123e+02 -4.045269538841e+03 1.391371471645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 4160749568 MDV= 4002797722 LenX= 4002797722 LenY= 4002761937 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.53D+02 6.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.12D+02 2.18D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 4.23D-01 9.31D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 3.88D-04 3.37D-03. 60 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 9.46D-08 2.48D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 4.68D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 1.47D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.548 -1.425 149.389 -6.530 -17.363 115.201 262.744 -18.156 281.557 -31.122 -66.225 230.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1346.700S 2017-05-13T00:02:54.000+02:00 -18.77965 -18.77900 -18.77829 -14.07700 -14.07622 -10.07606 -10.04539 -10.04438 -9.96870 -9.93483 -9.92844 -9.91591 -9.91070 -9.90019 -9.89889 -9.89764 -1.01764 -0.99070 -0.98869 -0.90315 -0.86626 -0.78388 -0.73633 -0.70462 -0.64633 -0.63805 -0.62541 -0.61735 -0.61622 -0.54159 -0.53412 -0.50310 -0.48943 -0.47096 -0.45189 -0.43383 -0.41912 -0.41610 -0.41079 -0.40978 -0.39326 -0.39060 -0.38606 -0.37283 -0.37215 -0.36432 -0.34228 -0.33887 -0.33291 -0.32594 -0.31233 -0.30454 -0.27482 -0.27078 -0.26833 -0.25714 -0.23368 -0.23050 -0.22561 -0.10256 -0.06672 -0.03967 -0.02828 -0.01009 0.03891 0.06093 0.07398 0.08491 0.09296 0.10430 0.10756 0.11120 0.12225 0.12530 0.12875 0.13024 0.13933 0.14431 0.14891 0.15949 0.16412 0.17017 0.17161 0.18786 0.18959 0.20275 0.21398 0.21636 0.22627 0.23305 0.24977 0.26428 0.27375 0.27957 0.28505 0.29015 0.29586 0.30000 0.31329 0.31907 0.32887 0.33355 0.34318 0.35840 0.35868 0.37025 0.38876 0.39458 0.40314 0.41238 0.41953 0.43527 0.44093 0.46483 0.46858 0.46959 0.48420 0.49136 0.50195 0.50843 0.51515 0.54454 0.55110 0.56424 0.57216 0.57658 0.59537 0.60520 0.63923 0.65139 0.67493 0.69221 0.71731 0.73198 0.75355 0.78394 0.80063 0.80814 0.82662 0.83533 0.85663 0.86115 0.87279 0.88124 0.88353 0.90458 0.93383 0.95146 0.96943 0.98554 0.99484 1.02744 1.05074 1.06004 1.10293 1.11636 1.14636 1.15379 1.16769 1.18790 1.18945 1.21778 1.23140 1.24577 1.32041 1.33378 1.41043 1.42644 1.48374 1.61212 1.71550 1.76226 22.29603 22.36694 22.44077 22.46318 22.49678 22.60283 22.61826 22.65043 22.66125 22.69545 22.70376 31.43341 31.46222 41.50066 41.53702 41.56117 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.211531 -0.203334 -0.220783 -0.373309 -0.378755 0.104401 -0.611799 -0.535183 0.176480 0.168553 0.554426 -0.058250 0.151127 -0.830435 -0.696496 -0.579352 0.238923 0.257011 0.246562 0.230644 0.366752 0.363355 0.242516 0.231908 0.246014 0.229301 0.216913 0.227879 0.216899 0.229565 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 O O O N N C C C C C C C C C C C -0.211531 -0.203334 -0.220783 -0.006557 -0.015400 0.104401 -0.115865 -0.057977 0.176480 0.168553 0.554426 0.184266 0.151127 -0.123212 -0.251705 -0.132888 0.00000 -6.30441099e-01 -1.09315764e-01 -2.52000576e-01 1.52547745e+02 -1.42465261e+00 1.49389316e+02 -6.52991407e+00 -1.73629896e+01 1.15200538e+02 -8.7380 -5.7298 -0.0005 -0.0005 -0.0004 9.6116 25.0124 33.0011 65.3922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6696 32.9990 65.3278 81.8062 105.2336 134.4662 144.2411 156.7291 168.0176 173.4112 199.1082 200.8423 276.7903 348.9981 359.2279 373.5253 379.1438 401.7971 426.9294 447.5674 483.9029 533.8883 587.4964 625.4296 632.4601 649.2816 659.9305 691.3025 742.1961 756.2103 770.9471 785.6722 827.9718 837.3478 896.6264 927.1901 946.8834 955.1422 965.0519 978.1469 990.9298 1010.5746 1017.7426 1024.6885 1051.6531 1093.2252 1144.3143 1178.1673 1226.9793 1265.3483 1280.6469 1292.1546 1294.0777 1310.3415 1329.7687 1363.3728 1374.6331 1375.7173 1397.1539 1424.6962 1429.9196 1448.1081 1464.8034 1469.3319 1481.2562 1618.7623 1653.2671 1659.2512 1665.3734 1676.2553 2971.3305 2988.1685 3013.7066 3049.0254 3051.3242 3080.1678 3089.4755 3090.6002 3093.5490 3105.1962 3195.3262 3200.1513 3517.9279 3520.2293 3.4287 6.9157 3.0456 3.8227 4.1423 3.0043 6.8278 8.1798 1.3275 2.1139 4.5334 3.4415 3.7124 4.2229 10.4574 3.0020 2.3624 3.0420 2.1707 2.8929 7.7267 3.3509 4.0370 3.3816 2.7873 2.6309 1.5958 3.1207 1.7694 1.8999 3.3240 1.6986 2.6283 2.8417 1.6061 2.9284 1.3573 1.3780 2.1999 1.7645 3.4741 1.5416 1.3233 1.7736 1.5508 2.6983 2.3806 3.1156 1.4737 1.6801 1.5651 1.8788 1.4665 1.7562 1.7920 8.1509 1.9947 1.5370 1.2079 1.1563 1.1903 1.1085 1.0768 1.0693 1.0733 7.1865 8.9026 4.6903 4.7939 5.4861 1.0388 1.0587 1.0588 1.0948 1.1034 1.0936 1.0688 1.0978 1.0648 1.0940 1.1143 1.1150 1.0761 1.0778 0.0012 0.0044 0.0077 0.0151 0.0270 0.0320 0.0837 0.1184 0.0221 0.0375 0.1059 0.0818 0.1676 0.3030 0.7951 0.2468 0.2001 0.2894 0.2331 0.3414 1.0660 0.5627 0.8210 0.7793 0.6569 0.6535 0.4095 0.8787 0.5743 0.6401 1.1640 0.6177 1.0616 1.1739 0.7607 1.4833 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