Gaussian 09 GINC-KIMIK2030 CBGUSER 000218111 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1359999999999 0 1 AuxInfo=1/0/N:12,8,16,15,17,13,14,7,9,10,11,5,4,6,1,2,3/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:30O1O1ONNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s2s6s7;s4s5s6;s8;s5;s3s13;s14;s15;s3s16;s7;s8;s8;s4;s12;s12;s12;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24271.inp" -scrdir="/scratch/" chk=000218111.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218111 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 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 12 12 12 13 13 13 14 15 15 16 16 17 9 10 14 17 9 11 21 11 13 27 10 11 8 9 10 18 12 19 20 22 23 24 14 25 26 15 16 28 17 29 30 1.2087 1.2054 1.4118 1.3978 1.4359 1.4282 1.0249 1.405 1.4907 1.0232 1.4164 1.3246 1.5445 1.5085 1.5426 1.1274 1.5231 1.1122 1.1104 1.0983 1.0959 1.098 1.4819 1.1248 1.1182 1.3704 1.4426 1.0778 1.3702 1.0735 1.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 11 11 11 13 10 8 8 8 9 9 10 7 7 7 12 12 19 1 1 4 2 2 6 4 4 5 8 8 8 22 22 23 5 5 5 14 14 25 3 3 13 14 14 16 15 15 17 3 3 16 3 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 11 21 21 13 27 27 11 9 10 18 10 18 18 12 19 20 19 20 20 4 7 7 6 7 7 5 6 6 22 23 24 23 24 24 14 25 26 25 26 26 13 15 15 16 28 28 17 29 29 16 30 30 105.4904 121.4029 117.1144 121.3667 118.4177 117.2775 113.6434 122.4613 109.4228 109.0801 107.7198 116.3442 107.1518 106.768 113.1929 108.1908 108.9212 109.9169 110.152 106.2092 116.861 125.9724 117.1664 120.8475 120.8835 118.2689 115.508 122.835 121.5906 112.0533 112.3447 110.7805 107.6128 106.7647 106.9811 112.1923 109.4392 107.0986 109.7572 111.1626 107.0233 114.4837 110.2311 135.2844 106.781 127.2221 125.997 106.8922 125.05 128.0576 110.6049 113.1196 136.2751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 11 11 21 21 9 9 21 21 13 13 27 27 11 11 11 27 27 27 11 11 10 10 9 9 9 10 10 10 18 18 18 8 8 10 10 18 18 8 8 9 9 18 18 7 7 7 19 19 19 20 20 20 5 5 25 25 26 26 3 3 13 13 14 14 28 28 15 15 29 29 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 17 17 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 15 16 30 1 7 1 7 5 6 5 6 4 6 4 6 14 25 26 14 25 26 2 7 4 5 12 19 20 12 19 20 12 19 20 1 4 1 4 1 4 2 6 2 6 2 6 22 23 24 22 23 24 22 23 24 3 15 3 15 3 15 16 28 16 28 17 29 17 29 3 30 3 30 -179.9344 -0.2158 0.2028 -179.5974 -179.3688 0.4782 4.4953 -175.6578 -169.4687 7.6082 6.503 -176.4201 -171.5734 11.31 -29.1957 153.6877 80.6964 -41.3848 -157.0671 -62.9842 174.9346 59.2523 173.6597 -6.4297 -4.3432 172.5595 -64.233 173.701 58.6606 64.0727 -57.9933 -173.0337 179.6032 57.5372 -57.5032 -66.4036 113.7651 169.4443 -10.387 50.1204 -129.7109 69.12 -110.7905 -166.552 13.5375 -47.0207 133.0688 -59.1085 62.1895 -178.2254 61.9877 -176.7143 -57.1292 178.6821 -60.02 59.5652 94.8788 -84.7458 -143.2212 37.1542 -25.017 155.3584 0.1484 -179.8663 179.7843 -0.2304 -0.0205 179.8229 179.9939 -0.1627 -0.1163 179.6178 -179.9536 -0.2194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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= 8256 NPrTT= 42591 LenC2= 7393 LenP2D= 24486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.48D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00213 0.00236 0.00387 0.00464 0.00737 0.01071 0.01164 0.01491 0.01625 0.01814 0.01884 0.02120 0.02320 0.02903 0.03127 0.03479 0.03911 0.04447 0.04559 0.04775 0.04971 0.05173 0.05473 0.05668 0.05748 0.06229 0.06608 0.08486 0.10086 0.12322 0.13480 0.15117 0.15827 0.15948 0.15972 0.16002 0.16030 0.16043 0.16105 0.17656 0.19451 0.21914 0.22188 0.22434 0.22473 0.23400 0.24534 0.24931 0.25111 0.25372 0.25968 0.28021 0.28508 0.29570 0.30284 0.30852 0.31457 0.31733 0.32251 0.32456 0.32573 0.33540 0.33892 0.34012 0.34499 0.34614 0.36362 0.37012 0.37477 0.38200 0.39142 0.41209 0.41438 0.42101 0.43556 0.44213 0.45385 0.45662 0.47934 0.53416 0.59949 0.84240 1.01105 RFO step: Lambda=-1.17460645D-07. 1 2 3 0.00217684 0.00000185 0.00000000 0.00000097 0.00000034 0.00000034 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 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 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 2.37864 2.38408 2.68203 2.66025 2.66549 2.66963 1.93770 2.59672 2.80433 1.92959 2.65599 2.50975 2.96721 2.87907 2.92724 2.09044 2.91498 2.08795 2.08908 2.08839 2.09020 2.08715 2.82961 2.08050 2.08742 2.61604 2.73942 2.05638 2.61483 2.05611 2.05274 1.85893 2.14587 2.01896 2.11780 2.11965 2.09733 2.05318 2.09268 1.91828 1.91878 1.85514 2.02420 1.86642 1.87227 1.99014 1.85893 1.87789 1.92231 1.92441 1.88624 2.09649 2.16842 2.01814 2.11906 2.07588 2.08773 2.01592 2.17159 2.09567 1.94602 1.94979 1.92194 1.89102 1.87795 1.87422 1.97648 1.85699 1.88715 1.90639 1.92870 1.90589 2.03075 1.90778 2.34419 1.87290 2.18783 2.22241 1.86691 2.21364 2.20263 1.91825 2.01987 2.34501 -3.11598 -0.00237 -0.00021 -3.13227 -3.09719 0.06170 0.00889 -3.11540 -3.08297 0.06342 0.09609 -3.04070 -3.04930 0.08772 -0.08453 3.05249 1.68742 -0.40699 -2.45244 -1.28165 2.90712 0.86167 3.03555 -0.14074 -0.02081 3.12579 -1.13134 3.02796 1.00885 1.11709 -1.00678 -3.02590 3.13803 1.01415 -1.00496 -1.13926 1.98423 2.95450 -0.20519 0.86739 -2.29230 1.17090 -1.93684 -2.92311 0.25233 -0.83919 2.33625 -1.04878 1.07005 -3.13208 1.03970 -3.12465 -1.04360 3.11986 -1.04449 1.03655 1.38325 -1.72144 -2.83395 0.34455 -0.73690 2.44160 0.00391 -3.12710 3.11046 -0.02055 -0.00397 3.13542 3.12676 -0.01703 0.00255 3.13214 -3.13686 -0.00727 0.00000 0.00000 0.00000 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-0.00003 0.00004 0.00002 0.00011 0.00009 0.00003 0.00001 0.00003 -0.00033 0.00012 -0.00024 -0.00033 0.00002 0.00081 0.00115 0.00144 0.00144 0.00145 0.00032 0.00032 0.00034 0.00042 0.00046 0.00004 -0.00034 -0.00010 -0.00007 -0.00009 -0.00007 -0.00003 -0.00005 -0.00008 -0.00005 -0.00006 0.00030 0.00032 0.00033 0.00036 0.00029 0.00032 -0.00056 -0.00060 -0.00060 -0.00064 -0.00056 -0.00060 -0.00001 -0.00003 -0.00001 -0.00005 -0.00007 -0.00004 -0.00003 -0.00005 -0.00003 -0.00127 -0.00128 -0.00127 -0.00128 -0.00127 -0.00128 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00006 -0.00010 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00009 -0.00001 0.00010 0.00019 0.00002 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00005 0.00004 0.00005 0.00000 0.00006 -0.00009 0.00004 -0.00005 0.00002 0.00009 0.00001 0.00000 0.00000 0.00001 0.00024 -0.00007 -0.00021 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0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00010 -0.00001 0.00009 0.00025 0.00003 0.00001 -0.00004 -0.00004 0.00005 0.00005 0.00003 -0.00003 -0.00003 -0.00001 0.00006 0.00001 0.00003 0.00005 0.00004 0.00006 0.00000 0.00007 -0.00012 0.00007 0.00007 0.00007 0.00009 0.00007 -0.00005 -0.00004 0.00003 0.00032 -0.00007 -0.00022 -0.00030 0.00003 0.00009 0.00000 0.00010 0.00010 -0.00002 0.00006 -0.00003 0.00003 -0.00013 0.00012 -0.00007 0.00019 -0.00012 -0.00011 0.00003 0.00009 0.00001 -0.00003 0.00002 0.00008 -0.00013 0.00006 0.00008 -0.00008 -0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00006 -0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00013 0.00003 -0.00018 -0.00004 -0.00013 -0.00023 0.00029 0.00018 -0.00070 -0.00131 -0.00113 -0.00174 -0.00141 -0.00082 0.00008 0.00066 0.00148 0.00142 0.00148 0.00003 -0.00003 0.00003 0.00176 0.00237 0.00015 -0.00048 0.00023 0.00040 0.00022 0.00058 0.00075 0.00057 0.00033 0.00049 0.00032 0.00258 0.00268 0.00242 0.00252 0.00254 0.00265 -0.00323 -0.00383 -0.00308 -0.00367 -0.00313 -0.00373 0.00013 0.00008 0.00018 -0.00004 -0.00009 0.00001 0.00015 0.00010 0.00020 0.00046 0.00024 0.00040 0.00018 0.00038 0.00016 0.00012 -0.00013 0.00033 0.00008 -0.00023 -0.00005 0.00002 0.00021 0.00026 0.00008 0.00008 -0.00010 2.37855 2.38404 2.68201 2.66024 2.66563 2.66951 1.93771 2.59671 2.80433 1.92962 2.65598 2.50965 2.96721 2.87916 2.92749 2.09046 2.91499 2.08791 2.08904 2.08844 2.09025 2.08718 2.82958 2.08047 2.08741 2.61610 2.73942 2.05641 2.61488 2.05615 2.05280 1.85893 2.14594 2.01883 2.11786 2.11972 2.09739 2.05327 2.09274 1.91823 1.91875 1.85517 2.02452 1.86634 1.87206 1.98984 1.85896 1.87798 1.92231 1.92451 1.88634 2.09647 2.16847 2.01810 2.11909 2.07575 2.08785 2.01585 2.17178 2.09555 1.94590 1.94982 1.92202 1.89102 1.87793 1.87424 1.97656 1.85686 1.88721 1.90647 1.92862 1.90587 2.03077 1.90780 2.34416 1.87288 2.18788 2.22237 1.86690 2.21361 2.20267 1.91826 2.01987 2.34501 -3.11611 -0.00234 -0.00039 -3.13232 -3.09732 0.06147 0.00918 -3.11522 -3.08367 0.06211 0.09496 -3.04244 -3.05071 0.08689 -0.08445 3.05315 1.68890 -0.40557 -2.45096 -1.28163 2.90709 0.86170 3.03732 -0.13837 -0.02066 3.12531 -1.13111 3.02836 1.00907 1.11767 -1.00604 -3.02533 3.13836 1.01464 -1.00465 -1.13668 1.98692 2.95692 -0.20267 0.86994 -2.28965 1.16768 -1.94067 -2.92619 0.24865 -0.84232 2.33252 -1.04865 1.07013 -3.13191 1.03966 -3.12474 -1.04359 3.12000 -1.04439 1.03675 1.38370 -1.72120 -2.83355 0.34473 -0.73652 2.44176 0.00403 -3.12723 3.11079 -0.02047 -0.00421 3.13537 3.12679 -0.01683 0.00281 3.13222 -3.13678 -0.00737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000020 0.008888 0.002176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.681084e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 12 12 12 13 13 13 14 15 15 16 16 17 9 10 14 17 9 11 21 11 13 27 10 11 8 9 10 18 12 19 20 22 23 24 14 25 26 15 16 28 17 29 30 1.2587 1.2616 1.4193 1.4077 1.4105 1.4127 1.0254 1.3741 1.484 1.0211 1.4055 1.3281 1.5702 1.5235 1.549 1.1062 1.5425 1.1049 1.1055 1.1051 1.1061 1.1045 1.4974 1.101 1.1046 1.3843 1.4496 1.0882 1.3837 1.088 1.0863 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 9 9 11 11 11 13 10 8 8 8 9 9 10 7 7 7 12 12 19 1 1 4 2 2 6 4 4 5 8 8 8 22 22 23 5 5 5 14 14 25 3 3 13 14 14 16 15 15 17 3 3 16 3 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 11 21 21 13 27 27 11 9 10 18 10 18 18 12 19 20 19 20 20 4 7 7 6 7 7 5 6 6 22 23 24 23 24 24 14 25 26 25 26 26 13 15 15 16 28 28 17 29 29 16 30 30 106.5089 122.9493 115.6778 121.3409 121.447 120.168 117.6386 119.9016 109.9093 109.938 106.2915 115.9782 106.9379 107.2734 114.0268 106.5087 107.5951 110.14 110.2608 108.0738 120.1201 124.241 115.6308 121.4133 118.9393 119.6181 115.5034 124.4231 120.0729 111.4986 111.7148 110.1189 108.3472 107.5988 107.3848 113.244 106.3978 108.1258 109.2281 110.5062 109.1993 116.3533 109.308 134.3122 107.3091 125.3532 127.3346 106.9662 126.8323 126.2014 109.9074 115.7302 134.3593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 17 17 14 14 11 11 21 21 9 9 21 21 13 13 27 27 11 11 11 27 27 27 11 11 10 10 9 9 9 10 10 10 18 18 18 8 8 10 10 18 18 8 8 9 9 18 18 7 7 7 19 19 19 20 20 20 5 5 25 25 26 26 3 3 13 13 14 14 28 28 15 15 29 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 14 14 17 17 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 15 16 30 1 7 1 7 5 6 5 6 4 6 4 6 14 25 26 14 25 26 2 7 4 5 12 19 20 12 19 20 12 19 20 1 4 1 4 1 4 2 6 2 6 2 6 22 23 24 22 23 24 22 23 24 3 15 3 15 3 15 16 28 16 28 17 29 17 29 3 30 3 -178.5325 -0.1356 -0.0118 -179.4659 -177.456 3.5351 0.5094 -178.4995 -176.6413 3.634 5.5057 -174.219 -174.7118 5.0258 -4.843 174.8946 96.6819 -23.319 -140.5145 -73.4334 166.5657 49.3702 173.9245 -8.0641 -1.1925 179.0946 -64.8213 173.4896 57.8028 64.0046 -57.6845 -173.3713 179.7958 58.1066 -57.5802 -65.2747 113.6882 169.2804 -11.7566 49.6979 -131.3391 67.0878 -110.973 -167.4819 14.4573 -48.082 133.8573 -60.0908 61.3096 -179.4552 59.5704 -179.0292 -59.794 178.7546 -59.845 59.3901 79.2542 -98.6312 -162.3732 19.7414 -42.2212 139.8934 0.2239 -179.1697 178.2161 -1.1774 -0.2276 179.6463 179.1503 -0.9758 0.1463 179.4584 -179.7286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1359999999999 AuxInfo=1/0/N:12,8,16,15,17,13,14,7,9,10,11,5,4,6,1,2,3/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:30O1O1ONNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s2s6s7;s4s5s6;s8;s5;s3s13;s14;s15;s3s16;s7;s8;s8;s4;s12;s12;s12;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.759833 0.000000 7.433850 6.615522 0.000000 2.256313 4.059007 5.279297 0.000000 4.647295 4.665229 3.282501 2.396235 0.000000 4.101757 2.282601 4.694962 2.417815 2.382868 0.000000 2.424539 2.396139 6.948236 2.512985 4.261504 2.540789 0.000000 3.066255 3.038577 8.082654 3.524648 5.145629 3.516920 1.544482 0.000000 1.208685 3.691988 6.559236 1.435870 3.728501 2.900929 1.508477 2.492073 0.000000 3.735501 1.205402 6.019533 2.860674 3.695121 1.416449 1.542595 2.514490 2.592364 0.000000 3.565028 3.486630 4.277316 1.428227 1.404951 1.324564 2.871443 3.878920 2.497728 2.403081 0.000000 3.683998 3.690659 7.839594 3.580176 4.722529 3.548357 2.560876 1.523087 3.041917 3.052131 3.736981 0.000000 6.004240 4.922972 2.433803 3.764765 1.490672 2.824354 5.202198 6.060593 4.982458 4.238019 2.487840 5.592444 0.000000 6.560832 5.234018 1.411828 4.397645 2.467158 3.378950 5.746601 6.848894 5.563621 4.693816 3.202250 6.652692 1.481892 0.000000 6.778374 4.855472 2.282408 4.825724 3.421102 3.489367 5.717212 6.943707 5.758224 4.549769 3.679516 7.011973 2.638219 1.370404 0.000000 7.781857 6.160195 2.275820 5.894848 4.502339 4.863217 6.947098 8.258495 6.865398 5.873485 4.902108 8.385066 3.733631 2.258444 1.442581 0.000000 8.105202 7.047955 1.397833 6.091798 4.401597 5.404498 7.560951 8.825652 7.254026 6.589439 5.150018 8.776967 3.608799 2.236369 2.259887 1.370171 0.000000 2.696900 2.625997 7.537229 3.283838 5.126736 3.317476 1.127394 2.171722 2.132973 2.157330 3.725471 3.508213 6.020899 6.353939 6.114507 7.239573 7.978710 0.000000 4.053058 2.763379 8.610013 4.446076 5.858318 3.921768 2.166752 1.112164 3.443289 2.710976 4.580295 2.170437 6.582093 7.298362 7.247241 8.583098 9.276147 2.458855 0.000000 2.824139 4.012533 8.886219 3.961196 5.883268 4.460239 2.175000 1.110395 2.713383 3.474337 4.628016 2.172111 6.939629 7.716520 7.825846 9.085370 9.620972 2.469132 1.777454 0.000000 2.455964 5.082044 5.337438 1.024918 2.599376 3.336257 3.433965 4.332057 2.110366 3.885126 2.148060 4.269378 4.072201 4.696738 5.279684 6.197528 6.196253 4.129822 5.327492 4.605474 0.000000 4.337011 3.262942 7.206143 3.661000 4.247905 2.992224 2.835207 2.186868 3.453912 2.727406 3.386426 1.098348 4.874947 5.972598 6.346407 7.760218 8.160474 3.848749 2.546765 3.101283 4.430898 0.000000 3.246308 4.384081 7.566313 3.093215 4.316820 3.697198 2.862217 2.188570 2.759491 3.507427 3.486207 1.095870 5.377411 6.507746 7.029374 8.343254 8.582881 3.871934 3.100442 2.539867 3.569373 1.770793 0.000000 4.508438 4.476851 8.832951 4.635368 5.713222 4.579402 3.512487 2.170720 4.033763 4.021964 4.806534 1.097990 6.523164 7.646181 8.024960 9.417559 9.804218 4.329001 2.496601 2.514796 5.254446 1.762854 1.763334 0.000000 6.188698 4.317379 3.307465 4.064124 2.145544 2.508210 4.978078 5.674223 5.067973 3.819880 2.665419 5.155096 1.124814 2.141990 2.909610 4.192609 4.326741 5.823618 6.044380 6.652376 4.582286 4.288914 5.134770 6.014713 0.000000 6.739008 5.938838 2.532634 4.498148 2.110093 3.835387 6.122580 6.854642 5.790829 5.238269 3.360322 6.194297 1.118151 2.154682 3.467097 4.327082 3.878560 7.006353 7.420405 7.704554 4.625571 5.465661 5.873700 7.045435 1.803299 0.000000 4.728442 5.501743 3.168011 2.576166 1.023157 3.245412 4.825833 5.777351 4.008602 4.471823 2.082868 5.401566 2.119501 2.765514 3.782484 4.602690 4.279789 5.619393 6.584176 6.386855 2.384129 5.066343 4.843577 6.391283 3.026765 2.442996 0.000000 6.519266 3.976117 3.326954 4.742766 3.717135 3.041784 5.146657 6.353574 5.444357 3.865919 3.592473 6.557210 3.080955 2.196971 1.077827 2.251767 3.299613 5.456324 6.526203 7.269236 5.375769 5.886207 6.727425 7.546828 3.013867 4.057340 4.261817 0.000000 8.352906 6.525324 3.317859 6.624697 5.459876 5.535663 7.451898 8.811763 7.464488 6.376471 5.699085 9.079824 4.744861 3.290229 2.238780 1.073498 2.200732 7.600977 9.056475 9.621635 6.969542 8.476651 9.108122 10.113283 5.106270 5.383151 5.568984 2.692575 0.000000 8.900354 8.103054 2.064854 6.915402 5.217301 6.417526 8.525882 9.802221 8.119869 7.614878 6.062687 9.728931 4.472158 3.208904 3.322779 2.264684 1.066976 8.934703 10.292037 10.563963 6.904147 9.133421 9.471926 10.756536 5.258586 4.556767 4.947628 4.348809 2.805073 0.000000 0.9981313 0.2396207 0.2257818 -13.99249 -10.04300 -10.03322 -10.00593 -9.96233 -9.96093 -9.95662 -9.93260 -9.91277 -9.91146 -9.90964 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6.045394 8.045064 9.429684 7.953618 6.980963 6.089441 9.662562 4.801601 3.335589 2.275161 1.088046 2.208372 8.252933 9.691209 10.205549 7.244398 9.069809 9.616145 10.717814 5.113045 5.411949 5.870291 2.761889 0.000000 8.915134 8.511379 2.118832 6.930778 5.182854 6.666168 8.687396 10.000259 8.149938 7.868721 6.177645 9.948364 4.566956 3.268444 3.356280 2.279556 1.086264 9.112603 10.526151 10.682819 6.780553 9.431990 9.602866 11.002376 5.374798 4.732180 5.022767 4.395790 2.787651 0.000000 1.0032017 0.2246024 0.2104234 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= 190 190 190 190 190 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 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= 8256 NPrTT= 42591 LenC2= 7314 LenP2D= 24150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.56D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -815.459195788393 -815.523156604676 -0.063960816283 -815.582780079062 -0.059623474386 -815.145907208084 0.436872870978 -815.832822250413 -0.686915042329 -815.842368480317 -0.009546229904 -815.854571192346 -0.012202712029 -815.855462905393 -0.000891713047 -815.855513859314 -0.000050953920 -815.855526262230 -0.000012402916 -815.855648223502 -0.000121961273 -815.855645402705 0.000002820798 -815.855649079482 -0.000003676777 -815.855649070198 0.000000009283 -815.855649115548 -0.000000045350 -815.855649121505 -0.000000005956 -815.855649121850 -0.000000000345 -815.855649121877 -0.000000000027 -815.855649121878 -0.000000000001 -815.855649122 19 8.126545839939e+02 -4.280002437405e+03 1.464060261571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.69129617e-01 -1.04650883e+00 9.45009208e-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 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 0.046215169 -0.057410286 -0.017542640 0.008997379 0.068998144 -0.038660258 0.001434632 0.000877647 -0.001359928 -0.006155042 0.022407866 0.000658403 0.009029288 0.008876255 -0.017857814 -0.007495555 0.000727679 0.009326479 -0.000720309 0.002925682 -0.016280110 0.015831080 0.003993548 -0.007294712 -0.051219276 0.033252895 0.020169992 -0.015830194 -0.068636890 0.036140944 0.006482359 -0.009625491 0.004925834 0.001576930 0.003586846 0.007639654 0.010634969 0.013466147 0.014672889 0.003262110 0.000845593 0.013753493 -0.004011008 0.001883244 -0.006821336 0.004413713 0.002848402 -0.002885600 -0.004108282 -0.004949818 0.004915234 -0.001194594 0.000296359 0.011820875 -0.003171206 -0.003164958 0.000918347 -0.002844517 0.000435909 0.000496285 0.002347060 -0.000209952 -0.001142334 -0.003455102 0.003217758 0.000406458 -0.001385266 -0.006075283 0.002401306 0.004174796 0.001013528 0.000988014 -0.002120730 -0.015912447 -0.001864829 0.000986740 0.000271900 -0.008911465 0.002814792 -0.003034452 0.002778136 0.006554824 0.003521747 -0.001040848 -0.006684336 0.001004046 -0.008374088 -0.014360424 -0.005431618 -0.001976380 0.068998144 0.017125191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.871532265297 -815.871569632288 -0.000037366991 -815.871568112793 0.000001519495 -815.871569967362 -0.000001854569 -815.871569994365 -0.000000027003 -815.871570013267 -0.000000018902 -815.871570014804 -0.000000001537 -815.871570014911 -0.000000000108 -815.871570014891 0.000000000021 -815.871570015 9 8.121520692286e+02 -4.245428711489e+03 1.447044843338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.839477 -18.766928 -18.739667 -14.074100 -14.064313 -13.997365 -10.049172 -10.034237 -10.002852 -9.969505 -9.965688 -9.964221 -9.931397 -9.919842 -9.918069 -9.910248 -9.889342 -1.025375 -0.987494 -0.953509 -0.935754 -0.867894 -0.830418 -0.744111 -0.739764 -0.722694 -0.667788 -0.649425 -0.612524 -0.589600 -0.565914 -0.552856 -0.536587 -0.514227 -0.495407 -0.489421 -0.483055 -0.454963 -0.443182 -0.424315 -0.400810 -0.397062 -0.393768 -0.386113 -0.383007 -0.376479 -0.373678 -0.361206 -0.355907 -0.352344 -0.336675 -0.331717 -0.315472 -0.305375 -0.294118 -0.261051 -0.259223 -0.240821 -0.233416 -0.226537 -0.215859 -0.199253 -0.089603 -0.049899 -0.043672 0.006569 0.015588 0.017422 0.055206 0.069364 0.084643 0.089634 0.101956 0.108704 0.116169 0.120841 0.124938 0.130275 0.136216 0.138982 0.146475 0.147435 0.151822 0.166300 0.170429 0.179749 0.185645 0.191371 0.198025 0.202808 0.216929 0.220864 0.230275 0.250933 0.254218 0.258256 0.270827 0.279412 0.282145 0.283895 0.302959 0.306217 0.311862 0.324959 0.330300 0.336265 0.341323 0.347166 0.350027 0.354590 0.360286 0.373506 0.383978 0.387486 0.410185 0.413878 0.415723 0.427856 0.436073 0.441972 0.449014 0.459256 0.464380 0.476565 0.484446 0.500928 0.510945 0.535626 0.553207 0.568271 0.579711 0.582265 0.611636 0.625942 0.651341 0.661021 0.682306 0.699172 0.725236 0.734687 0.761202 0.771123 0.774450 0.784760 0.804243 0.818889 0.825764 0.840420 0.863769 0.874614 0.883639 0.887059 0.903947 0.920168 0.933627 0.963297 0.987755 1.008172 1.030328 1.056038 1.067378 1.092222 1.105203 1.116186 1.117635 1.123353 1.147039 1.174570 1.208641 1.257494 1.288766 1.334618 1.356291 1.413039 1.450470 1.526471 1.676968 1.694100 1.720776 22.320158 22.371960 22.419050 22.430414 22.478907 22.561043 22.580169 22.613857 22.629655 22.644518 22.704348 31.427792 31.488910 31.542877 41.479837 41.536904 41.568707 29.116215 29.117040 29.117016 22.043493 22.045702 22.044489 15.959120 15.956919 15.956882 15.956068 15.957415 15.956743 15.955346 15.955960 15.955065 15.958512 15.957289 2.487019 2.320388 2.328243 2.339012 2.065488 2.148743 1.643238 1.708969 1.648145 1.676111 1.599817 1.708247 1.782275 1.457325 1.626302 1.527977 1.643516 1.704861 1.373167 1.396801 1.310254 1.267379 1.409458 1.277379 1.384178 1.496586 1.367980 1.961194 1.576423 1.420766 1.435461 1.512183 2.298973 1.499371 2.094056 1.253485 1.120604 1.606881 1.893084 1.681476 2.260784 2.002318 1.990590 1.401772 2.358480 2.060971 1.877667 2.223319 1.511914 1.869776 1.533906 1.655106 1.776819 1.764706 1.318609 1.200032 1.247189 1.708744 1.444918 1.361728 1.503975 1.263539 1.584091 1.177746 1.717709 1.441193 1.566440 1.646442 1.385899 1.193479 1.486093 1.611691 1.652053 1.067109 1.420706 1.559559 1.520192 1.945391 1.639237 1.546112 1.519376 1.412212 1.427297 1.707916 1.580362 2.307245 1.604542 2.016468 1.692946 1.630485 1.539221 1.643251 1.634662 1.987058 1.894429 1.950026 2.453993 2.234376 1.912635 2.080954 2.216081 2.061832 2.220521 2.158392 2.244737 2.412051 2.018241 3.204060 2.240037 2.892581 2.108375 2.385450 2.534354 2.042365 2.278881 2.883265 2.302423 2.770006 2.271421 2.259911 2.394896 2.628415 2.579661 2.501232 2.809535 2.589185 2.639435 2.658018 2.591703 2.662422 2.784077 2.742613 2.730099 2.786581 2.759819 2.670886 2.816269 2.869176 2.832738 2.853416 2.979845 2.942133 2.778221 2.742782 2.668525 2.594594 2.781767 2.622963 2.819145 2.703459 2.772879 2.737386 3.023276 2.834178 2.811843 2.836684 3.513273 3.964513 3.932491 5.236638 5.227609 5.218017 57.403357 57.399199 57.404917 57.405563 57.398821 57.405419 57.406605 57.386960 57.392984 57.376766 57.386488 80.072462 80.073746 80.071929 105.845955 105.843197 105.842946 8.121520692286D+02 PT3305.900S 2017-11-29T16:53:51.000+01:00 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 N C C C C C C C C C C C H H H H H H H H H H 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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0.309228 0.280901 0.256420 0.259665 0.00000 -1.37195693e+00 -1.10501450e+00 1.24877200e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4872 -2.8087 3.1741 5.4885 -93.0193 -110.4051 -98.0858 5.5019 7.7599 -1.2720 7.4841 -9.9017 2.4176 5.5019 7.7599 -1.2720 -59.9690 11.0473 33.5245 -51.6725 22.1645 -5.1438 -14.0000 0.8489 41.5310 5.8752 -4917.4257 -928.3423 -623.5662 341.7332 339.1054 181.5170 16.4273 174.1562 49.1597 -1172.4982 -997.2353 -269.5597 -26.7393 122.5665 7.8589 0 -815.87157 9.139E-9 3.862E-5 5.5642749,-7.3616727,1.7973978,4.0905002,5.7692979,-0.9457154 C01 [X(C11H13N3O3)] -1.3719569 -1.1050145 1.248772 @ 0.000012146 0.000007289 0.000004407 0.000019066 -0.000001017 0.000005793 0.000020117 -0.000004964 0.000037778 -0.000102480 0.000080891 0.000035585 -0.000019687 0.000038728 0.000021327 -0.000073452 -0.000096056 0.000074573 0.000063870 -0.000014768 0.000020001 0.000029513 0.000013357 -0.000063121 0.000029354 -0.000095204 -0.000014162 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AuxInfo=1/0/N:12,8,16,15,17,13,14,7,9,10,11,5,4,6,1,2,3/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:30O1O1ONNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s2s6s7;s4s5s6;s8;s5;s3s13;s14;s15;s3s16;s7;s8;s8;s4;s12;s12;s12;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000218111 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:12,8,16,15,17,13,14,7,9,10,11,5,4,6,1,2,3/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:30O1O1ONNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s2s6s7;s4s5s6;s8;s5;s3s13;s14;s15;s3s16;s7;s8;s8;s4;s12;s12;s12;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28479.inp" -scrdir="/scratch/" chk=000218111-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218111 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 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 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| 0.000280 0.000068 0.097501 0.031504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.277404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.3602099164 196 460 196 62 62 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 0 222.1359999999999 AuxInfo=1/0/N:12,8,16,15,17,13,14,7,9,10,11,5,4,6,1,2,3/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:30O1O1ONNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s2s6s7;s4s5s6;s8;s5;s3s13;s14;s15;s3s16;s7;s8;s8;s4;s12;s12;s12;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837835 0.000000 7.399734 6.870349 0.000000 2.314264 4.085250 5.221416 0.000000 4.669951 4.666479 3.192266 2.357034 0.000000 4.187096 2.327108 4.830664 2.425048 2.341170 0.000000 2.462448 2.425364 7.001739 2.483929 4.214303 2.554772 0.000000 3.103334 3.064553 8.180359 3.525014 5.176317 3.561750 1.570181 0.000000 1.258720 3.746764 6.514471 1.410517 3.681232 2.932871 1.523539 2.532963 0.000000 3.786710 1.261602 6.144262 2.827968 3.630403 1.405492 1.549028 2.554168 2.605410 0.000000 3.615062 3.518006 4.308858 1.412706 1.374122 1.328105 2.845242 3.897748 2.480501 2.366507 0.000000 3.760327 3.748090 7.974092 3.623190 4.844047 3.633879 2.610990 1.542543 3.114825 3.121004 3.813837 0.000000 6.050042 4.973468 2.478544 3.747284 1.483987 2.818252 5.196050 6.118464 4.967903 4.222801 2.493621 5.719573 0.000000 6.754420 5.549591 1.419272 4.533079 2.489617 3.614594 5.957257 7.104650 5.721117 4.925596 3.381824 6.941684 1.497365 0.000000 7.249391 5.425689 2.286926 5.202954 3.542431 3.949647 6.212895 7.467176 6.193429 5.049825 4.059093 7.531591 2.656050 1.384347 0.000000 8.159980 6.742179 2.285369 6.189394 4.564857 5.277622 7.391417 8.731090 7.218504 6.342994 5.210357 8.846689 3.770511 2.282983 1.449636 0.000000 8.213947 7.469826 1.407743 6.168584 4.371976 5.672711 7.777331 9.078090 7.358605 6.873444 5.298113 9.044037 3.662371 2.265297 2.277442 1.383707 0.000000 2.702109 2.639410 7.591726 3.247568 5.045250 3.318586 1.106213 2.159558 2.127649 2.154254 3.683288 3.520963 5.989905 6.557852 6.624375 7.718456 8.213767 0.000000 4.069382 2.742394 8.727203 4.418932 5.858072 3.931195 2.161536 1.104896 3.458884 2.722672 4.568517 2.184927 6.617131 7.545776 7.757723 9.065250 9.553060 2.424202 0.000000 2.815697 4.024230 8.919390 3.939978 5.889704 4.486038 2.176469 1.105491 2.724989 3.492394 4.622793 2.186915 6.971809 7.931920 8.318948 9.516305 9.809048 2.437812 1.789077 0.000000 2.491930 5.105544 5.174722 1.025386 2.565681 3.339027 3.405627 4.345811 2.072291 3.850709 2.134020 4.336961 4.043132 4.756524 5.558157 6.375287 6.147958 4.083582 5.314199 4.596919 0.000000 4.435099 3.322092 7.411540 3.723417 4.405829 3.095047 2.887095 2.202321 3.537084 2.804707 3.492279 1.105127 5.038595 6.299494 6.875224 8.246759 8.488523 3.866399 2.544089 3.113795 4.518363 0.000000 3.321022 4.442809 7.632678 3.135780 4.442497 3.773605 2.900260 2.205764 2.822078 3.558244 3.559173 1.106086 5.491641 6.753860 7.500931 8.738159 8.772348 3.878441 3.114940 2.551703 3.642221 1.792839 0.000000 4.563812 4.537766 8.999364 4.683843 5.871641 4.680602 3.559413 2.184340 4.100598 4.102088 4.900193 1.104474 6.692480 7.963491 8.563569 9.901083 10.097445 4.332817 2.524356 2.523898 5.331526 1.783047 1.781379 0.000000 6.148328 4.231832 3.379043 3.949101 2.082494 2.348017 4.866618 5.674846 4.962168 3.677764 2.554275 5.277760 1.100955 2.130733 2.848751 4.187020 4.386168 5.663718 6.019888 6.630709 4.481209 4.461110 5.252913 6.205510 0.000000 6.723030 5.879276 2.657239 4.422852 2.107686 3.727714 6.018422 6.781378 5.701995 5.119127 3.294030 6.161173 1.104616 2.149676 3.427790 4.350585 3.977488 6.893719 7.321907 7.618089 4.571054 5.451723 5.837833 7.051910 1.797815 0.000000 4.713491 5.559746 3.163032 2.527754 1.021093 3.261613 4.777155 5.727014 3.937780 4.446899 2.083524 5.362534 2.156552 2.914927 4.075354 4.847702 4.384307 5.581853 6.523485 6.304204 2.307630 5.066606 4.774652 6.364446 2.989685 2.445336 0.000000 7.195444 4.692671 3.335529 5.277716 3.892400 3.626975 5.836795 7.057040 6.076942 4.539043 4.083754 7.227321 3.065587 2.200876 1.088187 2.280125 3.332745 6.171905 7.205462 7.957532 5.810939 6.533443 7.353840 8.229334 2.865254 3.951171 4.610018 0.000000 8.870445 7.251110 3.335489 7.027210 5.567826 6.045394 8.045065 9.429684 7.953618 6.980964 6.089442 9.662562 4.801601 3.335589 2.275162 1.088046 2.208372 8.252933 9.691209 10.205549 7.244398 9.069809 9.616146 10.717813 5.113045 5.411949 5.870291 2.761889 0.000000 8.915134 8.511379 2.118832 6.930778 5.182854 6.666168 8.687396 10.000259 8.149938 7.868721 6.177645 9.948364 4.566955 3.268443 3.356279 2.279556 1.086264 9.112603 10.526151 10.682818 6.780553 9.431990 9.602866 11.002376 5.374797 4.732180 5.022766 4.395790 2.787651 0.000000 C11H13N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:12,8,16,15,17,13,14,7,9,10,11,5,4,6,1,2,3/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:30O1O1ONNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s2s6s7;s4s5s6;s8;s5;s3s13;s14;s15;s3s16;s7;s8;s8;s4;s12;s12;s12;s13;s13;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0032017 0.2246024 0.2104234 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= 8256 NPrTT= 42591 LenC2= 7314 LenP2D= 24150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.56D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -815.467161530222 -815.443581398389 0.023580131833 -815.442917130875 0.000664267515 -813.826938171957 1.615978958918 -813.827025283919 -0.000087111962 -813.858944364448 -0.031919080529 -814.759823789738 -0.900879425291 -812.298293299077 2.461530490662 -815.753521285851 -3.455227986774 -815.815184320477 -0.061663034627 -815.861043383367 -0.045859062889 -815.870159864418 -0.009116481051 -815.871379451878 -0.001219587460 -815.871536479577 -0.000157027700 -815.871555027818 -0.000018548241 -815.871560667268 -0.000005639450 -815.871561689988 -0.000001022720 -815.871562000088 -0.000000310100 -815.871562034088 -0.000000034000 -815.871562047815 -0.000000013727 -815.871562049344 -0.000000001530 -815.871562049506 -0.000000000162 -815.871562049509 -0.000000000003 -815.871562050 23 8.121521038432e+02 -4.245428798102e+03 1.447044922293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202043. 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= 19306 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= 8.93D-15 1.08D-09 XBig12= 3.06D+02 8.63D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 1.51D+02 1.99D+00. 90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 8.00D-01 8.42D-02. 90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 7.89D-04 3.17D-03. 64 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 1.14D-07 2.48D-05. 11 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 8.03D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 1.08D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.727 12.716 142.940 -2.976 -7.086 108.387 292.641 40.683 331.430 -23.108 -31.217 194.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1801.100S 2017-11-29T17:01:29.000+01:00 -18.83948 -18.76693 -18.73967 -14.07409 -14.06430 -13.99736 -10.04917 -10.03424 -10.00285 -9.96951 -9.96568 -9.96423 -9.93140 -9.91985 -9.91808 -9.91024 -9.88934 -1.02538 -0.98749 -0.95351 -0.93575 -0.86789 -0.83042 -0.74411 -0.73977 -0.72269 -0.66779 -0.64942 -0.61252 -0.58960 -0.56591 -0.55286 -0.53659 -0.51423 -0.49540 -0.48942 -0.48306 -0.45496 -0.44318 -0.42432 -0.40081 -0.39706 -0.39377 -0.38611 -0.38300 -0.37648 -0.37368 -0.36121 -0.35591 -0.35234 -0.33667 -0.33172 -0.31547 -0.30537 -0.29412 -0.26105 -0.25923 -0.24082 -0.23341 -0.22653 -0.21586 -0.19925 -0.08960 -0.04991 -0.04367 0.00657 0.01559 0.01743 0.05521 0.06937 0.08465 0.08963 0.10196 0.10871 0.11617 0.12086 0.12496 0.13029 0.13621 0.13898 0.14647 0.14744 0.15187 0.16630 0.17044 0.17978 0.18565 0.19138 0.19803 0.20279 0.21693 0.22088 0.23027 0.25091 0.25423 0.25825 0.27080 0.27943 0.28215 0.28387 0.30297 0.30622 0.31187 0.32503 0.33031 0.33625 0.34134 0.34717 0.35003 0.35460 0.36029 0.37352 0.38398 0.38747 0.41019 0.41380 0.41572 0.42786 0.43609 0.44196 0.44903 0.45924 0.46437 0.47654 0.48444 0.50091 0.51095 0.53566 0.55321 0.56828 0.57970 0.58225 0.61164 0.62595 0.65136 0.66103 0.68237 0.69917 0.72524 0.73468 0.76125 0.77113 0.77446 0.78477 0.80424 0.81890 0.82578 0.84043 0.86377 0.87462 0.88364 0.88704 0.90395 0.92017 0.93360 0.96331 0.98779 1.00817 1.03032 1.05605 1.06740 1.09223 1.10521 1.11619 1.11763 1.12335 1.14702 1.17456 1.20862 1.25754 1.28879 1.33463 1.35629 1.41306 1.45047 1.52646 1.67696 1.69409 1.72079 22.32016 22.37196 22.41905 22.43041 22.47891 22.56104 22.58017 22.61386 22.62965 22.64452 22.70434 31.42780 31.48892 31.54288 41.47983 41.53691 41.56871 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 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 -0.216357 -0.206223 -0.246914 -0.403058 -0.360536 -0.049293 -0.305054 -0.389903 0.142906 -0.009246 0.265544 -0.693806 -0.506082 0.376604 -0.386691 -0.253519 -0.167810 0.282950 0.246119 0.235905 0.321794 0.238793 0.218071 0.224626 0.289024 0.245902 0.309229 0.280941 0.256410 0.259671 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 O O O N N N C C C C C C C C C C C -0.216357 -0.206223 -0.246914 -0.081264 -0.051307 -0.049293 -0.022104 0.092121 0.142906 -0.009246 0.265544 -0.012316 0.028845 0.376604 -0.105750 0.002891 0.091861 0.00000 -1.41611722e+00 -1.49434381e+00 6.51934903e-01 1.92727399e+02 1.27155324e+01 1.42940431e+02 -2.97599730e+00 -7.08610817e+00 1.08387112e+02 -10.2853 -0.0004 -0.0003 0.0007 5.1113 7.5720 17.1155 29.9648 36.6736 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 15.5701 29.7159 36.6402 37.8451 83.9913 112.8713 142.3048 166.2187 175.6148 203.0207 205.7498 279.4732 287.1748 326.9584 366.2258 389.0009 430.4561 462.9431 481.0975 501.2565 592.0559 594.8126 621.1606 622.1623 647.1781 688.4883 705.5299 721.3052 729.6631 744.2825 780.6020 832.2555 838.2789 867.5731 873.8376 887.8785 897.3565 907.4471 934.2130 993.8369 1020.7160 1037.5506 1044.8139 1057.2545 1081.3481 1106.4336 1133.1733 1171.0388 1202.2422 1213.5182 1222.5940 1243.1663 1258.9367 1278.5185 1291.3324 1299.4280 1340.4598 1350.4984 1366.7161 1397.1774 1407.6761 1437.3907 1458.4666 1480.7090 1484.3987 1486.0503 1513.5913 1562.4495 1596.1549 1631.2445 1647.7820 2980.0923 3007.8221 3027.4112 3029.8246 3059.6196 3080.2365 3086.9415 3107.7683 3222.7570 3237.6555 3268.7056 3497.4998 3559.5147 5.1732 4.3041 6.0325 4.8468 2.7509 7.4323 5.6071 5.1230 5.1110 4.4789 1.5492 3.7362 1.5762 2.4649 5.6582 4.0481 1.4290 4.8008 8.9406 4.0042 6.1163 3.2779 3.9005 2.3382 2.5294 8.4774 2.6534 3.6443 1.3968 3.7781 1.4133 1.6751 2.6150 4.5026 4.4783 1.4009 2.8627 2.5490 2.5833 2.8219 1.6461 1.8635 3.0653 3.2400 3.4712 1.6945 1.5356 2.2326 1.4504 3.5427 1.6653 1.6866 1.5562 1.6975 2.5564 1.4653 1.4371 1.3131 2.2382 1.2175 1.9014 1.1242 1.0871 1.0501 1.0444 5.0049 2.0034 8.8993 6.8873 6.8686 7.1994 1.0362 1.0609 1.0633 1.0819 1.1010 1.0991 1.1030 1.0998 1.0920 1.0997 1.1086 1.0771 1.0780 0.0007 0.0022 0.0048 0.0041 0.0114 0.0558 0.0669 0.0834 0.0929 0.1088 0.0386 0.1719 0.0766 0.1552 0.4471 0.3609 0.1560 0.6062 1.2192 0.5928 1.2632 0.6833 0.8867 0.5333 0.6242 2.3676 0.7782 1.1171 0.4382 1.2331 0.5074 0.6836 1.0827 1.9968 2.0148 0.6507 1.3582 1.2367 1.3284 1.6422 1.0105 1.1819 1.9715 2.1338 2.3915 1.2222 1.1618 1.8039 1.2352 3.0738 1.4666 1.5358 1.4532 1.6348 2.5116 1.4577 1.5214 1.4110 2.4632 1.4003 2.2199 1.3685 1.3624 1.3565 1.3558 6.5119 2.7042 12.8002 10.3383 10.7685 11.5172 5.4221 5.6551 5.7420 5.8514 6.0724 6.1439 6.1925 6.2585 6.6821 6.7916 6.9785 7.7630 8.0472 2.2189 2.7640 1.1003 1.5224 0.6123 7.8257 0.7344 1.8193 7.3072 2.4054 2.8132 0.0957 1.4019 8.6180 13.7764 1.0019 33.6813 16.1276 11.3132 23.5167 9.5805 2.5880 31.1331 47.3939 56.4158 3.1788 34.3615 7.0205 61.7133 80.1559 8.6722 29.9594 6.8965 11.1701 3.3842 4.1233 1.8035 15.8751 1.6845 19.4930 19.5872 17.8501 6.0431 14.3196 27.0082 0.3674 20.4648 6.3334 84.9189 38.3290 15.3064 162.3070 21.7353 6.4381 212.3065 23.9165 15.8965 17.6879 4.5374 13.9444 92.2283 22.1572 31.5685 12.5892 18.8638 9.6778 252.2991 877.7809 0.1491 205.8402 258.3262 19.3444 20.8584 27.7275 4.6641 4.1950 39.0227 31.9333 5.5919 3.2164 0.2022 0.4354 19.4754 59.2075 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