Gaussian 09 GINC-KIMIK2019 CBGUSER 000278321 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14999999999986 0 1 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s8;s9s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18905.inp" -scrdir="/scratch/" chk=000278321.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 000278321 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 18 11 28 13 30 8 14 15 15 16 14 18 17 18 17 32 33 10 11 19 10 12 13 20 21 22 12 23 24 25 26 27 16 29 17 31 1.4346 0.9759 1.4341 0.9756 1.4757 1.3983 1.4354 1.3375 1.4027 1.3762 1.3588 1.3802 1.3716 1.3687 1.008 1.0085 1.5439 1.5634 1.1232 1.5466 1.5407 1.5401 1.1129 1.1031 1.1075 1.5317 1.1081 1.1073 1.1069 1.1026 1.1113 1.4415 1.0814 1.429 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 13 8 8 14 15 14 17 17 17 32 3 3 3 10 10 11 10 10 10 12 12 13 8 8 8 9 9 21 1 1 1 8 8 12 9 9 9 11 11 24 2 2 2 9 9 26 3 3 5 3 3 4 4 4 14 6 6 7 5 5 6 1 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 30 14 15 15 16 18 18 32 33 33 10 11 19 11 19 19 12 13 20 13 20 20 9 21 22 21 22 22 8 12 23 12 23 23 11 24 25 24 25 25 9 26 27 26 27 27 5 16 16 4 29 29 14 17 17 7 16 16 6 31 31 110.9227 110.7622 127.774 126.1764 106.0481 105.6998 113.6692 118.6446 120.7962 120.3301 118.8736 112.5744 111.73 107.8024 106.3626 110.2612 108.0368 106.8246 110.6362 109.999 110.7503 109.6379 108.9737 107.3623 110.4229 111.4314 110.8275 111.1983 105.647 107.9176 106.7016 110.3507 105.5271 112.9465 113.0279 106.1322 111.3667 111.7365 111.9357 109.8171 105.9401 110.6898 109.2681 102.8814 112.0867 112.124 109.3813 130.2958 105.6687 124.0345 112.3555 121.5721 126.0723 110.2274 132.6622 117.1104 118.6027 118.9121 122.4852 127.629 116.8128 115.5582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 28 28 28 30 30 30 14 14 14 15 15 15 8 8 15 15 8 8 14 14 16 16 15 15 18 18 14 14 18 18 17 17 32 32 33 33 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 12 12 12 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 12 12 12 20 20 20 1 1 1 8 8 8 23 23 23 3 3 5 5 4 4 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 11 11 11 13 13 13 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 8 12 23 9 26 27 10 11 19 10 11 19 5 16 5 16 4 29 4 29 3 29 14 17 3 16 6 31 7 16 5 31 6 16 6 16 9 21 22 9 21 22 9 21 22 1 12 23 1 12 23 1 12 23 8 21 22 8 21 22 8 21 22 11 24 25 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 9 24 25 9 24 25 9 24 25 4 17 4 17 6 7 6 7 94.8498 -152.1494 -28.9954 -62.4681 61.4359 177.5757 58.2374 -61.3746 -179.9332 -121.2568 119.1313 0.5727 0.5516 -179.8072 -179.8733 -0.2321 179.8175 -0.285 0.2335 -179.869 -0.1249 179.9832 -0.0293 179.8953 179.575 -0.0081 0.1143 -179.8822 -179.9896 -0.0199 -0.1029 179.8936 0.0117 -179.9569 -179.9742 0.0572 -131.1943 107.8793 -9.2073 -8.5146 -129.441 113.4724 108.3809 -12.5455 -129.6321 -100.0858 146.1289 22.176 136.704 22.9187 -101.0342 18.333 -95.4522 140.5949 -9.0241 111.6468 -131.1563 111.5995 -127.7296 -10.5328 -127.9507 -7.2798 109.917 23.4635 145.519 -96.2225 -97.0871 24.9684 143.2269 142.6244 -95.3201 22.9384 -179.1718 58.5571 -64.9178 -60.915 176.8139 53.339 59.7687 -62.5025 174.0226 -143.2135 95.0942 -22.2817 -28.5853 -150.2775 92.3466 95.3163 -26.376 -143.7519 0.1704 -179.7673 179.8401 -0.0976 -179.8116 0.1568 0.1089 -179.9227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8714 LenP2D= 28903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.51D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00285 0.00330 0.00335 0.00681 0.01121 0.01216 0.01658 0.01689 0.01714 0.01859 0.01948 0.02105 0.02105 0.02128 0.02131 0.02276 0.02965 0.04024 0.04116 0.04284 0.04531 0.04675 0.04808 0.04993 0.05011 0.05194 0.05321 0.05571 0.05635 0.05761 0.05926 0.06384 0.06986 0.07051 0.07200 0.09204 0.11482 0.11781 0.13664 0.14059 0.14766 0.15218 0.16000 0.16002 0.16042 0.16457 0.16520 0.18211 0.20220 0.22338 0.23073 0.23711 0.24507 0.24925 0.24995 0.25002 0.25100 0.25534 0.26966 0.27448 0.28058 0.28778 0.29299 0.31293 0.32305 0.32486 0.32776 0.32878 0.32907 0.33119 0.33222 0.33336 0.33384 0.34927 0.35223 0.35686 0.35989 0.38896 0.40119 0.42504 0.43220 0.45940 0.46160 0.46296 0.46930 0.49210 0.50109 0.51265 0.51890 0.52275 0.52390 0.54833 RFO step: Lambda=-6.40812454D-08. 1 2 0.00111643 0.00000059 0.00000034 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.76915 1.87123 2.78014 1.87265 2.78749 2.64933 2.65483 2.54444 2.65918 2.58734 2.58459 2.59952 2.58634 2.58567 1.92356 1.92339 2.94525 2.94496 2.09159 2.96733 2.93866 2.92352 2.09402 2.08514 2.08723 2.90005 2.09412 2.08255 2.09143 2.10082 2.08400 2.68851 2.05672 2.69578 2.06764 1.90898 1.89975 2.21421 2.21688 1.85193 1.81007 1.95000 2.06610 2.07724 2.09200 2.11394 1.99695 1.97914 1.85631 1.84268 1.92769 1.85718 1.84137 1.92353 1.93258 1.95580 1.92275 1.88823 1.84568 1.93346 1.92351 1.95824 1.92810 1.87557 1.96294 1.91693 1.93844 1.79421 1.90768 1.93919 1.82424 1.95265 1.94447 1.96669 1.88867 1.88670 1.96556 1.93417 1.83266 1.91263 1.93089 1.88519 2.24558 1.83684 2.20076 1.98332 2.11952 2.18034 1.94261 2.30552 2.03505 2.07577 2.07551 2.13190 2.23894 2.02622 2.01803 1.40494 -2.89152 -0.73938 -1.09980 1.04970 3.08104 1.03882 -1.07621 -3.11128 -2.12519 2.04297 0.00789 -0.01193 3.12626 -3.13489 0.00330 -3.12559 0.01813 -0.00266 3.14105 0.00076 3.14014 0.00146 3.13945 3.13981 0.00228 0.00058 -3.14130 -3.14020 0.00088 -0.00214 3.13974 -0.00063 3.14150 -3.14114 0.00099 -2.48235 1.67511 -0.39826 -0.29370 -2.41943 1.79038 1.70715 -0.41857 -2.49194 -1.40889 2.81368 0.75261 2.67466 0.61406 -1.44702 0.62566 -1.43494 2.78717 -0.13444 1.97526 -2.21550 1.98020 -2.19329 -0.10086 -2.21443 -0.10473 1.98770 0.51985 2.65312 -1.51586 -1.57365 0.55962 2.67382 2.60636 -1.54356 0.57064 -3.09204 1.02967 -1.04713 -1.04719 3.07452 0.99771 1.07591 -1.08556 3.12082 -2.79104 1.36809 -0.71709 -0.69830 -2.82235 1.37566 1.34045 -0.78361 -2.86878 -0.00305 3.14153 3.13525 -0.00335 -3.13629 0.00476 0.00154 -3.14059 0.00006 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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0.00000 0.00005 0.00024 -0.00002 0.00007 -0.00026 -0.00018 2.76955 1.87125 2.78019 1.87261 2.78751 2.64935 2.65478 2.54448 2.65919 2.58734 2.58460 2.59951 2.58630 2.58567 1.92356 1.92339 2.94541 2.94482 2.09158 2.96733 2.93865 2.92349 2.09401 2.08514 2.08725 2.89999 2.09406 2.08252 2.09146 2.10080 2.08398 2.68851 2.05672 2.69579 2.06765 1.90888 1.89977 2.21413 2.21697 1.85192 1.81004 1.94998 2.06612 2.07724 2.09199 2.11395 1.99694 1.97912 1.85632 1.84281 1.92763 1.85711 1.84125 1.92350 1.93264 1.95579 1.92284 1.88823 1.84563 1.93340 1.92369 1.95817 1.92815 1.87552 1.96286 1.91691 1.93824 1.79422 1.90793 1.93926 1.82418 1.95272 1.94438 1.96671 1.88869 1.88673 1.96552 1.93415 1.83265 1.91268 1.93091 1.88520 2.24556 1.83684 2.20079 1.98335 2.11964 2.18019 1.94262 2.30552 2.03504 2.07577 2.07550 2.13192 2.23894 2.02619 2.01806 1.40401 -2.89251 -0.74044 -1.09925 1.05027 3.08161 1.03928 -1.07590 -3.11090 -2.12436 2.04365 0.00865 -0.01165 3.12679 -3.13493 0.00351 -3.12608 0.01778 -0.00285 3.14101 0.00082 3.14005 0.00155 3.13930 3.14036 0.00253 -0.00024 -3.14028 -3.14048 0.00067 -0.00131 3.13873 -0.00056 3.14148 -3.14105 0.00099 -2.48140 1.67622 -0.39718 -0.29269 -2.41826 1.79153 1.70814 -0.41744 -2.49083 -1.40937 2.81327 0.75201 2.67412 0.61358 -1.44769 0.62516 -1.43538 2.78653 -0.13561 1.97395 -2.21688 1.97892 -2.19470 -0.10235 -2.21567 -0.10611 1.98624 0.52074 2.65404 -1.51492 -1.57264 0.56066 2.67489 2.60730 -1.54258 0.57164 -3.09142 1.03030 -1.04656 -1.04675 3.07497 0.99811 1.07646 -1.08500 3.12133 -2.79120 1.36787 -0.71738 -0.69856 -2.82268 1.37526 1.34051 -0.78360 -2.86885 -0.00325 3.14153 3.13530 -0.00311 -3.13632 0.00483 0.00128 -3.14076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.005445 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.755243e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 18 11 28 13 30 8 14 15 15 16 14 18 17 18 17 32 33 10 11 19 10 12 13 20 21 22 12 23 24 25 26 27 16 29 17 31 1.4654 0.9902 1.4712 0.991 1.4751 1.402 1.4049 1.3465 1.4072 1.3692 1.3677 1.3756 1.3686 1.3683 1.0179 1.0178 1.5586 1.5584 1.1068 1.5702 1.5551 1.5471 1.1081 1.1034 1.1045 1.5346 1.1082 1.102 1.1067 1.1117 1.1028 1.4227 1.0884 1.4265 1.0941 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 13 8 8 14 15 14 17 17 17 32 3 3 3 10 10 11 10 10 10 12 12 13 8 8 8 9 9 21 1 1 1 8 8 12 9 9 9 11 11 24 2 2 2 9 9 26 3 3 5 3 3 4 4 4 14 6 6 7 5 5 6 1 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 30 14 15 15 16 18 18 32 33 33 10 11 19 11 19 19 12 13 20 13 20 20 9 21 22 21 22 22 8 12 23 12 23 23 11 24 25 24 25 25 9 26 27 26 27 27 5 16 16 4 29 29 14 17 17 7 16 16 6 31 31 109.3767 108.8476 126.8646 127.018 106.1078 103.7096 111.727 118.3786 119.0173 119.8626 121.1201 114.4166 113.3965 106.3585 105.5778 110.4486 106.4085 105.5027 110.21 110.7285 112.0594 110.1653 108.1873 105.7496 110.7789 110.2092 112.1989 110.4721 107.4623 112.4683 109.8323 111.0643 102.8008 109.3019 111.1076 104.5214 111.8785 111.4098 112.6828 108.2126 108.0999 112.6181 110.8196 105.0039 109.5858 110.632 108.0135 128.6623 105.2431 126.0943 113.6358 121.4398 124.9243 111.3034 132.0963 116.6 118.9328 118.9182 122.149 128.2816 116.0937 115.6247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 28 28 28 30 30 30 14 14 14 15 15 15 8 8 15 15 8 8 14 14 16 16 15 15 18 18 14 14 18 18 17 17 32 32 33 33 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 12 12 12 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 12 12 12 20 20 20 1 1 1 8 8 8 23 23 23 3 3 5 5 4 4 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 11 11 11 13 13 13 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 8 12 23 9 26 27 10 11 19 10 11 19 5 16 5 16 4 29 4 29 3 29 14 17 3 16 6 31 7 16 5 31 6 16 6 16 9 21 22 9 21 22 9 21 22 1 12 23 1 12 23 1 12 23 8 21 22 8 21 22 8 21 22 11 24 25 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 9 24 25 9 24 25 9 24 25 4 17 4 17 6 7 6 80.4972 -165.6721 -42.3635 -63.0141 60.1435 176.5308 59.5202 -61.662 -178.2631 -121.7644 117.0534 0.4523 -0.6837 179.1214 -179.6161 0.189 -179.0829 1.0385 -0.1526 179.9688 0.0433 179.9169 0.0838 179.8773 179.8978 0.1305 0.0332 -179.9833 -179.92 0.0504 -0.1224 179.894 -0.0359 179.9947 -179.9738 0.0569 -142.2283 95.9768 -22.8188 -16.828 -138.623 102.5814 97.8127 -23.9822 -142.7778 -80.7237 161.2121 43.1213 153.247 35.1829 -82.908 35.848 -82.2162 159.693 -7.7027 113.1741 -126.9386 113.4571 -125.6661 -5.7789 -126.8774 -6.0006 113.8866 29.7852 152.0128 -86.8525 -90.1635 32.0641 153.1988 149.3332 -88.4392 32.6955 -177.1606 58.9959 -59.9964 -59.9996 176.1569 57.1646 61.6453 -62.1982 178.8096 -159.9147 78.3859 -41.086 -40.0094 -161.7089 78.8193 76.8022 -44.8973 -164.3692 -0.175 179.9964 179.6367 -0.192 -179.6965 0.2729 0.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14999999999986 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0.000000 6.114977 7.859375 3.579460 2.589715 2.873036 1.375607 1.368277 4.950707 6.646824 5.552562 5.531057 6.825225 6.622791 2.424172 3.577334 1.426547 0.000000 5.634154 5.940945 3.628244 4.102342 1.367707 1.368630 3.604667 4.479718 5.338381 4.664994 4.679761 5.670718 4.855864 2.265316 4.441615 2.716298 2.356930 0.000000 2.557417 5.436904 2.078598 3.950462 4.187923 6.145970 6.710479 1.106824 3.067488 2.204430 2.151322 2.797377 4.364316 3.416588 2.633329 4.284604 5.652536 5.488437 0.000000 4.486423 2.764037 4.620926 6.867837 5.098419 7.510654 8.922696 3.298581 1.108105 2.219295 3.367267 2.198683 2.165977 5.277489 5.772328 6.600632 7.629213 6.361702 3.601017 0.000000 4.446887 4.601743 3.115967 5.040981 4.277882 6.369294 7.314987 2.206084 2.234374 1.103410 3.354364 3.204287 3.352535 3.961092 3.974268 5.013345 6.164239 5.524050 2.375898 2.381822 0.000000 4.460375 3.992564 2.610313 4.543707 2.711440 4.859481 6.194025 2.199635 2.213323 1.104513 3.093344 3.287425 2.528694 2.812385 3.806216 4.035642 4.932100 3.882744 3.045627 2.920601 1.780138 0.000000 2.131343 3.878815 2.676188 4.647166 2.661871 4.867006 6.264231 2.190509 2.832597 2.907037 1.108161 2.192718 3.106692 2.846149 3.908805 4.107347 4.984192 3.844881 3.051196 3.893456 3.941506 3.148437 0.000000 2.899212 2.598221 4.612465 6.827981 4.799685 7.179719 8.694571 3.404429 2.215842 3.429075 2.207713 1.102039 2.665030 5.108422 5.820947 6.447279 7.387292 6.000204 3.851394 2.753492 4.204691 4.065926 2.485322 0.000000 2.544462 3.850910 4.209733 6.386835 5.277414 7.639190 8.771336 2.783769 2.213504 2.972962 2.154454 1.106737 3.493828 5.148195 5.169907 6.362631 7.544364 6.616218 2.715681 2.412534 3.369567 3.962636 3.076349 1.788071 0.000000 5.569356 2.136093 4.817256 6.854182 4.041454 6.227705 8.068795 4.059058 2.186862 2.782227 4.136492 3.529198 1.111707 4.783416 6.143684 6.120304 6.739916 4.963981 4.881504 2.511899 3.358035 2.452544 3.984868 3.742618 4.349438 0.000000 4.381031 2.054413 4.040310 6.078728 2.940978 5.248988 7.180095 3.419458 2.193610 2.802967 3.005109 2.806788 1.102806 3.839413 5.444120 5.234137 5.812491 3.914021 4.409274 3.090524 3.794366 2.551713 2.494748 2.829956 3.875539 1.791739 0.000000 0.990214 5.873801 3.104590 4.430802 4.272228 5.905071 6.557353 2.865648 4.452308 4.271785 2.022543 3.305597 5.215516 3.762285 3.610822 4.483909 5.556476 5.309491 2.990320 5.303561 4.998885 4.805894 2.306551 3.696098 3.515011 6.105104 4.773000 0.000000 3.996750 7.569719 2.180212 2.162273 4.581642 5.599506 5.261665 2.871563 5.300089 4.037157 3.983939 5.112041 6.335594 3.279456 1.088371 3.226319 4.614071 5.511713 2.477224 5.925019 4.084706 4.368460 4.480470 6.079499 5.128997 6.692110 6.105943 3.789491 0.000000 5.746219 0.990964 6.278532 8.523286 5.779683 8.112498 9.990644 5.143325 2.719904 4.163438 4.617525 3.381742 2.021965 6.485683 7.620080 7.903138 8.626626 6.777915 5.742202 2.556390 4.680263 4.382824 4.631768 3.018604 3.969585 2.401990 2.884731 6.490025 7.995792 0.000000 6.247175 5.758264 4.556163 5.195759 2.093850 2.089393 4.451265 5.205386 5.623875 5.193261 5.220261 6.024210 4.845897 3.260779 5.483019 3.810056 3.324800 1.094150 6.270475 6.620042 6.096951 4.357922 4.282756 6.190931 7.049672 4.895658 3.858742 5.987092 6.537752 6.626587 0.000000 8.031419 9.759619 5.591454 4.114787 4.797046 2.546935 1.017905 6.997612 8.685503 7.581020 7.553517 8.871356 8.560689 4.487959 5.344811 3.357335 2.063858 3.907673 7.641837 9.661801 8.137676 6.898798 6.957137 9.388705 9.595014 8.602908 7.706247 7.370945 6.274856 10.553883 4.562748 0.000000 7.306061 9.776528 4.788295 2.809365 4.848518 3.287598 1.017812 6.262495 8.299030 7.041700 7.000941 8.386604 8.493496 4.054540 4.148542 2.654156 2.072435 4.424936 6.687822 9.220042 7.457977 6.547056 6.638609 9.049197 8.941025 8.604046 7.755839 6.635016 4.917164 10.500320 5.350035 1.772848 0.000000 0.7596847 0.2630536 0.2203574 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8680 LenP2D= 28733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.20D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -851.000057794757 -851.009568402682 -0.009510607924 -851.238316270242 -0.228747867561 -851.246391718444 -0.008075448201 -851.283063807604 -0.036672089160 -851.286419313978 -0.003355506375 -851.286744284728 -0.000324970749 -851.286782337667 -0.000038052940 -851.286786854379 -0.000004516712 -851.286780871076 0.000005983303 -851.286780827643 0.000000043433 -851.286781131236 -0.000000303593 -851.286781225684 -0.000000094449 -851.286781234198 -0.000000008514 -851.286781234931 -0.000000000733 -851.286781234982 -0.000000000050 -851.286781235023 -0.000000000041 -851.286781234990 0.000000000032 -851.286781235 18 8.476472750934e+02 -4.693383060530e+03 1.641320943692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45747915e-01 9.73239663e-01 6.20163449e-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 31 32 33 8 8 7 7 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 1 1 -0.008588996 0.018210983 -0.016584410 -0.011010370 -0.015952012 -0.018663776 0.011974261 0.015036997 0.003648121 0.010809702 0.003382708 0.000950029 -0.009643701 0.009171692 0.000216305 0.001112593 0.001174736 0.000274343 -0.004570780 0.002611067 0.000145718 0.004523474 -0.004981362 0.001674468 -0.003119941 -0.005023323 0.004434967 0.000452067 0.001153501 0.013299505 -0.004651893 0.003247301 0.006508237 -0.004628274 -0.005860569 -0.002903457 0.008504229 -0.000402390 -0.004127640 0.014597870 -0.008285785 -0.001273600 -0.011392856 -0.022662766 -0.004606206 -0.014265680 0.001791602 -0.000004637 -0.003348980 -0.004000281 -0.000783168 0.006317184 -0.001643388 0.000046848 0.003174101 -0.011088652 -0.005102199 0.001571717 -0.003327035 -0.000681315 0.000203869 0.001681744 0.000562615 -0.000602035 0.000409413 -0.002868302 0.000305897 -0.002311454 0.006177233 0.000702518 0.000626026 0.002368405 0.004676894 0.002477642 0.000582450 0.005093374 0.002131716 0.006752754 0.000383083 0.006421060 0.008232755 0.009135551 0.003330410 -0.006958323 -0.001294806 0.004372788 0.000714621 -0.010946257 0.002234729 0.006776100 0.001525318 0.006549997 0.001093904 0.002029211 -0.009560066 -0.001376041 0.000971657 0.009082968 0.001473695 0.022662766 0.007014964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.297501131186 -851.297510103327 -0.000008972141 -851.297509140335 0.000000962992 -851.297510770128 -0.000001629793 -851.297510801531 -0.000000031403 -851.297510812437 -0.000000010905 -851.297510813025 -0.000000000588 -851.297510813090 -0.000000000065 -851.297510813091 -0.000000000002 -851.297510813 9 8.474484913634e+02 -4.677206979099e+03 1.633182453037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766614 -18.756429 -14.074026 -14.028998 -14.010476 -14.007771 -14.000213 -9.999484 -9.979598 -9.975803 -9.965004 -9.958761 -9.956047 -9.941806 -9.937228 -9.912550 -9.908508 -9.892859 -0.962737 -0.935078 -0.921968 -0.907140 -0.866102 -0.834765 -0.797168 -0.766463 -0.707598 -0.677933 -0.656300 -0.617314 -0.602555 -0.595351 -0.558804 -0.542507 -0.519958 -0.513232 -0.490049 -0.483026 -0.470550 -0.460186 -0.438531 -0.428488 -0.428056 -0.410663 -0.407619 -0.395173 -0.384380 -0.378142 -0.371587 -0.356013 -0.343208 -0.325644 -0.322977 -0.315670 -0.311150 -0.302263 -0.282745 -0.264858 -0.262666 -0.257424 -0.247783 -0.236704 -0.223165 -0.216407 -0.206364 -0.202213 -0.066510 -0.043089 -0.013945 0.028537 0.039852 0.058095 0.066242 0.070708 0.090557 0.095663 0.097817 0.103902 0.107212 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5PZ 6PX 6PY 6PZ 3 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13235 0.85945 0.94647 0.91185 1.10212 1.17482 1.16071 0.32081 0.42981 0.39008 1.13237 0.85947 0.94805 0.90655 0.96027 1.29459 1.17671 0.20344 0.52241 0.43065 1.15923 0.83093 0.82802 0.73523 0.98748 0.97972 1.11316 0.10088 0.05482 0.41489 1.15983 0.83026 0.88745 0.77841 1.06362 0.95305 0.88414 0.15803 0.07650 0.29601 1.15974 0.83029 0.88256 0.75533 1.12152 0.91396 0.89648 0.25334 -0.06225 0.30710 1.15972 0.83040 0.88391 0.72820 1.01601 1.02561 0.89740 0.06601 0.14330 0.31164 1.15906 0.83135 0.82103 0.73887 0.96027 1.00923 1.18623 0.18481 0.20279 0.51611 1.17438 0.81405 0.73633 0.57433 0.74044 0.95060 0.89956 -0.03940 0.14058 0.06101 1.17436 0.81413 0.72592 0.56496 0.87665 0.86593 0.86462 0.14914 -0.00267 0.06336 1.17427 0.81421 0.72047 0.66579 0.87160 0.90697 0.88698 0.11589 0.17088 0.17697 1.17445 0.81406 0.74221 0.55934 0.91622 0.82966 0.79592 0.14121 0.11264 0.07537 1.17426 0.81417 0.72363 0.64940 0.86839 0.92456 0.88107 0.10996 0.20121 0.12528 1.17444 0.81418 0.74350 0.63406 0.79466 0.87015 0.91102 0.12547 0.10465 0.23067 1.17427 0.81406 0.76508 0.27928 0.89908 0.85854 0.83899 0.08081 -0.04955 0.21063 1.17441 0.81419 0.77941 0.43231 0.83107 0.91800 0.81932 0.11120 0.13218 0.22149 1.17420 0.81398 0.75101 0.38755 0.91420 0.85859 0.87185 0.06667 0.03333 0.24572 1.17441 0.81407 0.77839 0.24517 0.87050 0.90446 0.77339 0.00911 0.08406 0.17657 1.17447 0.81422 0.78217 0.47344 0.84696 0.94982 0.75760 0.20551 0.15380 0.21208 0.51363 0.25530 0.51855 0.26710 0.51573 0.25637 0.51134 0.23504 0.51415 0.22292 0.50988 0.23179 0.51123 0.26376 0.51583 0.28699 0.51399 0.23146 0.48885 0.16605 0.51196 0.21700 0.49129 0.17901 0.51542 0.23926 0.48660 0.17976 0.48662 0.16832 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N 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 H H -0.428481 -0.434501 -0.204365 -0.087303 -0.058057 -0.062189 -0.609726 -0.051871 -0.096407 -0.504036 -0.161075 -0.471944 -0.402792 0.128803 -0.233582 -0.117087 0.169870 -0.370070 0.231065 0.214354 0.227899 0.253624 0.262932 0.258327 0.225013 0.197174 0.254559 0.345095 0.271039 0.329706 0.245328 0.333646 0.345053 0.00000 2.20554791e-01 8.24832978e-01 9.47960657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5606 2.0965 2.4095 3.2427 -90.7567 -113.5658 -107.0969 -2.3952 -12.6489 -0.2669 13.0498 -9.7593 -3.2905 -2.3952 -12.6489 -0.2669 89.4224 22.4851 -6.9669 13.3802 -3.3383 48.0701 8.4650 -2.0171 13.8325 -1.0509 -3386.5950 -1407.3740 -490.3669 -24.3008 -226.7475 -12.6678 62.0278 -104.0148 38.5603 -1156.2471 -896.6536 -329.4312 -31.7288 -87.2077 34.1463 0 -851.2975108 4.85E-9 2.242E-5 9.7022205,-7.2558371,-2.4463834,-1.7807584,-9.4041371,-0.198411 C01 [X(C11H15N5O2)] 0.2205548 0.824833 0.9479607 @ 0.000032304 0.000025170 -0.000056642 -0.000044491 0.000008064 0.000037071 -0.000008259 0.000014670 0.000002698 -0.000018162 -0.000020371 0.000014406 0.000022764 0.000004138 -0.000038036 -0.000023642 0.000003632 -0.000031703 -0.000028022 -0.000017063 0.000000384 0.000009757 -0.000018138 -0.000036304 -0.000012889 0.000005644 0.000009994 -0.000002748 -0.000002584 0.000002938 0.000014273 -0.000023524 0.000067929 0.000020420 -0.000040302 -0.000011742 0.000016659 0.000009658 -0.000014835 -0.000046346 -0.000001059 -0.000022267 0.000014569 -0.000014496 -0.000010002 0.000029735 0.000017186 0.000018529 0.000000251 0.000005845 -0.000017184 0.000014798 0.000000394 0.000105963 -0.000005594 -0.000008292 0.000004233 -0.000003508 -0.000014673 -0.000001057 0.000000256 -0.000002801 0.000003884 -0.000008082 -0.000009216 0.000027754 -0.000015260 0.000012678 -0.000015342 0.000005436 0.000024431 0.000005129 -0.000009022 0.000020190 0.000019817 0.000001934 -0.000003940 -0.000011571 0.000000787 0.000003651 0.000003818 -0.000013260 0.000019678 0.000014278 0.000016224 -0.000000742 0.000006658 0.000020938 -0.000005750 -0.000038282 -0.000004627 0.000005042 -0.000043631 0.000009775 0.000004987 -0.000001200 0.000013032 -0.000002107 0.000004316 234.14999999999986 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s8;s9s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000278321 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14999999999986 0 1 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s8;s9s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19593.inp" -scrdir="/scratch/" chk=000278321-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 000278321 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000306 0.000074 0.100733 0.026318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.840607e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.2785477806 210 492 210 66 66 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14999999999986 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s8;s9s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.225209 0.000000 3.223036 5.717870 0.000000 4.928128 7.917187 2.302914 0.000000 4.454055 4.989478 2.497692 3.654334 0.000000 6.387783 7.289796 4.108547 3.777065 2.462344 0.000000 7.203675 9.227545 4.690306 3.100093 4.240647 2.363397 0.000000 2.514246 4.705224 1.475076 3.720030 3.144247 5.260617 6.129802 0.000000 3.732146 2.511660 3.745492 6.028160 4.057182 6.498550 7.962161 2.494661 0.000000 3.762255 3.881209 2.550610 4.712125 3.362195 5.624538 6.795608 1.558557 1.570244 0.000000 1.465372 4.053249 2.535767 4.665251 3.386323 5.620807 6.764061 1.558405 2.443389 2.482389 0.000000 2.455270 3.039305 3.752246 6.010824 4.363819 6.773050 8.109585 2.417339 1.555070 2.487818 1.534642 0.000000 4.642056 1.471184 4.439539 6.607830 3.800900 6.158012 7.982890 3.532868 1.547062 2.556855 3.260358 2.572686 0.000000 4.048327 5.789073 1.401963 2.336428 1.369164 2.729612 3.701508 2.573451 4.289667 3.228207 3.224110 4.446755 4.507436 0.000000 3.917046 7.097926 1.404878 1.346461 3.585773 4.515669 4.348492 2.577762 5.004262 3.706822 3.661333 4.918330 5.816592 2.243232 0.000000 4.973324 7.206614 2.244636 1.407176 2.488730 2.413540 2.446330 3.687414 5.655551 4.461591 4.434489 5.760091 5.915513 1.422701 2.165916 0.000000 6.114977 7.859374 3.579460 2.589714 2.873036 1.375608 1.368278 4.950707 6.646824 5.552562 5.531057 6.825225 6.622791 2.424172 3.577334 1.426546 0.000000 5.634154 5.940944 3.628244 4.102342 1.367707 1.368630 3.604667 4.479719 5.338382 4.664994 4.679761 5.670719 4.855864 2.265317 4.441615 2.716299 2.356931 0.000000 2.557417 5.436904 2.078597 3.950462 4.187923 6.145970 6.710480 1.106823 3.067488 2.204430 2.151322 2.797377 4.364316 3.416588 2.633329 4.284605 5.652536 5.488438 0.000000 4.486423 2.764036 4.620926 6.867838 5.098419 7.510654 8.922696 3.298581 1.108105 2.219295 3.367267 2.198683 2.165977 5.277489 5.772328 6.600632 7.629213 6.361703 3.601017 0.000000 4.446887 4.601742 3.115967 5.040981 4.277882 6.369294 7.314987 2.206084 2.234375 1.103410 3.354364 3.204287 3.352534 3.961092 3.974268 5.013345 6.164238 5.524050 2.375898 2.381822 0.000000 4.460375 3.992564 2.610312 4.543707 2.711440 4.859480 6.194025 2.199635 2.213324 1.104513 3.093344 3.287425 2.528694 2.812385 3.806216 4.035642 4.932100 3.882745 3.045627 2.920601 1.780138 0.000000 2.131342 3.878815 2.676188 4.647166 2.661871 4.867006 6.264232 2.190509 2.832597 2.907036 1.108160 2.192718 3.106691 2.846149 3.908805 4.107347 4.984192 3.844881 3.051196 3.893456 3.941505 3.148436 0.000000 2.899212 2.598220 4.612465 6.827982 4.799685 7.179719 8.694571 3.404429 2.215842 3.429075 2.207713 1.102039 2.665029 5.108422 5.820947 6.447280 7.387292 6.000205 3.851394 2.753492 4.204691 4.065926 2.485322 0.000000 2.544462 3.850910 4.209733 6.386836 5.277414 7.639190 8.771336 2.783769 2.213503 2.972961 2.154454 1.106736 3.493827 5.148194 5.169906 6.362631 7.544364 6.616218 2.715681 2.412533 3.369567 3.962636 3.076349 1.788071 0.000000 5.569355 2.136093 4.817256 6.854182 4.041454 6.227705 8.068795 4.059058 2.186863 2.782226 4.136492 3.529198 1.111708 4.783416 6.143683 6.120304 6.739916 4.963981 4.881504 2.511900 3.358034 2.452544 3.984868 3.742618 4.349438 0.000000 4.381030 2.054412 4.040309 6.078728 2.940978 5.248987 7.180095 3.419458 2.193610 2.802967 3.005109 2.806788 1.102805 3.839412 5.444119 5.234137 5.812491 3.914021 4.409274 3.090524 3.794365 2.551712 2.494748 2.829956 3.875539 1.791739 0.000000 0.990213 5.873801 3.104591 4.430803 4.272229 5.905072 6.557354 2.865649 4.452307 4.271785 2.022543 3.305597 5.215516 3.762285 3.610822 4.483910 5.556477 5.309492 2.990320 5.303561 4.998885 4.805894 2.306552 3.696099 3.515011 6.105105 4.773000 0.000000 3.996750 7.569719 2.180212 2.162273 4.581641 5.599506 5.261666 2.871562 5.300088 4.037157 3.983939 5.112041 6.335594 3.279456 1.088371 3.226319 4.614071 5.511713 2.477225 5.925019 4.084706 4.368460 4.480470 6.079500 5.128997 6.692109 6.105943 3.789491 0.000000 5.746219 0.990964 6.278532 8.523287 5.779684 8.112498 9.990644 5.143325 2.719904 4.163438 4.617525 3.381741 2.021966 6.485683 7.620080 7.903138 8.626627 6.777915 5.742202 2.556390 4.680263 4.382824 4.631768 3.018604 3.969584 2.401991 2.884732 6.490025 7.995792 0.000000 6.247175 5.758263 4.556164 5.195759 2.093850 2.089393 4.451266 5.205387 5.623875 5.193261 5.220261 6.024209 4.845897 3.260780 5.483019 3.810056 3.324801 1.094150 6.270475 6.620042 6.096950 4.357922 4.282756 6.190931 7.049672 4.895657 3.858741 5.987092 6.537752 6.626587 0.000000 8.031419 9.759619 5.591455 4.114787 4.797046 2.546936 1.017905 6.997612 8.685503 7.581021 7.553518 8.871357 8.560689 4.487959 5.344812 3.357335 2.063859 3.907673 7.641838 9.661802 8.137676 6.898798 6.957138 9.388705 9.595014 8.602908 7.706247 7.370946 6.274856 10.553884 4.562749 0.000000 7.306060 9.776527 4.788295 2.809365 4.848517 3.287598 1.017812 6.262495 8.299030 7.041699 7.000941 8.386604 8.493495 4.054539 4.148542 2.654155 2.072434 4.424936 6.687822 9.220042 7.457976 6.547055 6.638608 9.049197 8.941024 8.604045 7.755838 6.635016 4.917163 10.500319 5.350035 1.772849 0.000000 C11H15N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14999999999986 AuxInfo=1/0/N:10,12,13,18,15,9,8,11,16,17,14,7,6,5,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33OONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;;s8s9;s1s8;s9s11;s2s9;s3s5;s3s4;s4s14;s6s7s16;s5s6;s8;s9;s10;s10;s11;s12;s12;s13;s13;s1;s15;s2;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7596848 0.2630536 0.2203574 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8680 LenP2D= 28733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.20D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -851.026459985783 -851.035123761000 -0.008663775217 -851.249573923179 -0.214450162179 -851.258657862823 -0.009083939644 -851.293750801061 -0.035092938238 -851.297285157988 -0.003534356927 -851.297580165028 -0.000295007039 -851.297616509084 -0.000036344056 -851.297620809492 -0.000004300408 -851.297549560695 0.000071248796 -851.297549583693 -0.000000022998 -851.297549781227 -0.000000197534 -851.297549880787 -0.000000099560 -851.297549886012 -0.000000005225 -851.297549886384 -0.000000000372 -851.297549886430 -0.000000000045 -851.297549886456 -0.000000000026 -851.297549886 17 8.474483027537e+02 -4.677206845399e+03 1.633182444978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139730. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 3.93D+02 1.35D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 2.11D+02 2.64D+00. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 6.15D-01 9.03D-02. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 4.10D-04 2.26D-03. 68 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 6.88D-08 2.38D-05. 9 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 5.61D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 1.37D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.391 5.151 159.175 4.485 11.949 101.544 379.579 10.699 313.826 7.252 39.767 169.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2405.200S 2018-03-25T14:56:55.000+02:00 -18.76662 -18.75644 -14.07401 -14.02900 -14.01047 -14.00779 -14.00022 -9.99949 -9.97960 -9.97580 -9.96501 -9.95875 -9.95605 -9.94181 -9.93724 -9.91255 -9.90850 -9.89286 -0.96273 -0.93508 -0.92197 -0.90714 -0.86610 -0.83476 -0.79717 -0.76646 -0.70760 -0.67793 -0.65630 -0.61731 -0.60256 -0.59535 -0.55880 -0.54251 -0.51996 -0.51323 -0.49005 -0.48303 -0.47055 -0.46019 -0.43853 -0.42849 -0.42805 -0.41066 -0.40762 -0.39517 -0.38438 -0.37814 -0.37159 -0.35601 -0.34320 -0.32564 -0.32298 -0.31567 -0.31115 -0.30226 -0.28274 -0.26486 -0.26267 -0.25742 -0.24778 -0.23671 -0.22316 -0.21642 -0.20637 -0.20222 -0.06651 -0.04309 -0.01394 0.02855 0.03985 0.05810 0.06625 0.07071 0.09056 0.09567 0.09782 0.10390 0.10721 0.11271 0.12436 0.13404 0.13790 0.14149 0.14495 0.15295 0.16337 0.16823 0.17580 0.17654 0.19131 0.19294 0.19901 0.20608 0.22022 0.22056 0.23626 0.24100 0.25110 0.25341 0.25575 0.26217 0.27724 0.28019 0.28456 0.29550 0.30235 0.30821 0.31305 0.32269 0.32921 0.33404 0.34418 0.35500 0.36731 0.36991 0.38595 0.38971 0.39528 0.39927 0.41213 0.41708 0.42797 0.43342 0.43761 0.44057 0.45351 0.45716 0.46991 0.48303 0.50091 0.51115 0.51791 0.53171 0.54422 0.54697 0.56086 0.57703 0.60009 0.60326 0.62601 0.62881 0.64167 0.66165 0.67208 0.68222 0.69700 0.70891 0.72779 0.73419 0.75748 0.78541 0.80200 0.81368 0.82634 0.83407 0.84318 0.84836 0.86824 0.88413 0.92571 0.93455 0.94227 0.95612 0.97331 0.97669 0.99610 1.00173 1.03320 1.04296 1.05064 1.07929 1.09895 1.11795 1.15571 1.15905 1.16774 1.19127 1.20717 1.20943 1.22489 1.29417 1.32137 1.33861 1.37098 1.44093 1.47288 1.47374 1.50142 1.57544 1.66497 1.73288 22.34658 22.43617 22.45880 22.49816 22.52779 22.57473 22.59860 22.63636 22.66180 22.67987 22.71378 31.44536 31.49681 31.52391 31.54105 31.56919 41.49029 41.52012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N 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 H H -0.428471 -0.434498 -0.204437 -0.087343 -0.058008 -0.062140 -0.609741 -0.051940 -0.096824 -0.503682 -0.161140 -0.471769 -0.402710 0.128818 -0.233476 -0.117068 0.169870 -0.370169 0.231037 0.214416 0.227851 0.253530 0.262968 0.258303 0.225020 0.197175 0.254566 0.345096 0.271001 0.329716 0.245352 0.333641 0.345056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N N C C C C C C C C C C C -0.083375 -0.104782 -0.204437 -0.087343 -0.058008 -0.062140 0.068956 0.179098 0.117592 -0.022301 0.101828 0.011554 0.049031 0.128818 0.037525 -0.117068 0.169870 -0.124817 0.00000 2.56793541e-01 -7.08690060e-01 -1.02922756e+00 2.09390611e+02 5.15146820e+00 1.59175031e+02 4.48536591e+00 1.19492700e+01 1.01543588e+02 -8.2122 -0.0008 -0.0007 -0.0006 1.4984 11.8375 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