Gaussian 09 GINC-KIMIK2079 CBGUSER 000184330 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.1618999999999 0 1 AuxInfo=1/0/N:7,8,12,16,15,14,13,17,11,10,9,6,5,2,4,1,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.2/rA:32NNNN2N1CCCC3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1s3s4;s3;s4s10;s2;s10;s11;s13;s14s15;s3s5;s1;s7;s7;s7;s8;s8;s8;s2;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1403.inp" -scrdir="/scratch/" chk=000184330.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184330 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 14 14 14 14 14 12 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 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 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 2 2 2 2 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 10 10 11 12 12 12 13 13 14 14 15 15 16 6 9 18 6 12 25 9 10 17 9 11 17 7 8 19 20 21 22 23 24 11 13 14 26 27 28 15 29 16 30 16 31 32 1.5385 1.3739 1.0184 1.4722 1.4865 1.0331 1.4698 1.4349 1.3622 1.3484 1.4212 1.1608 1.5353 1.5358 1.101 1.0983 1.0943 1.0961 1.1013 1.0951 1.4371 1.3909 1.397 1.1013 1.1014 1.1035 1.3979 1.0868 1.3961 1.0881 1.4067 1.0896 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 6 6 12 9 9 10 9 1 1 1 2 2 7 6 6 6 19 19 20 6 6 6 22 22 23 1 1 3 3 3 11 4 4 10 2 2 2 26 26 27 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 18 18 12 25 25 10 17 17 11 2 7 8 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 3 4 4 11 13 13 10 14 14 26 27 28 27 28 28 15 29 29 16 30 30 16 31 31 15 32 32 122.7251 117.986 118.5284 116.4982 111.4274 109.8032 106.3506 127.7898 125.8104 107.1318 112.1246 108.438 105.1534 108.4552 111.3716 111.2674 112.2233 110.6491 112.033 106.6971 107.1246 107.8436 113.0547 109.4458 112.2846 106.5163 108.1604 107.0503 120.8485 128.5656 110.5679 105.3261 132.272 122.4014 110.6209 129.5994 119.7797 114.267 110.2112 108.3588 108.5398 108.0548 107.1559 116.6432 121.7792 121.5775 117.6948 120.3911 121.9141 121.6309 119.1978 119.1713 121.8499 119.2019 118.9483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 3 3 17 17 5 5 8 8 -1 -2 179.4369 estimate D2E/DX2|estimate D2E/DX2 179.6394 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 9 9 9 18 18 18 6 6 18 18 12 12 12 25 25 25 6 6 6 25 25 25 10 10 17 17 9 9 17 17 11 11 9 9 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 3 3 13 13 3 3 11 11 4 4 10 10 10 10 29 29 11 11 30 30 13 13 31 31 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 9 9 9 9 10 10 10 10 9 9 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 7 8 2 7 8 3 4 3 4 1 7 8 1 7 8 26 27 28 26 27 28 1 4 1 4 11 13 11 13 1 3 10 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 14 4 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -57.0873 62.6326 -178.2624 133.0594 -107.2207 11.8843 -172.6173 9.0791 -2.8163 178.8801 -58.6991 -178.409 58.8245 68.337 -51.3729 -174.1394 59.0084 -63.5145 179.5262 -68.8259 168.6512 51.6919 -178.1114 0.4719 -0.5671 178.0162 -0.5139 179.7539 -178.1209 2.1469 178.2282 -0.2162 -0.1233 179.9487 -61.8705 179.0748 58.6925 60.1206 -58.9341 -179.3164 -177.0498 63.8955 -56.4868 54.3736 172.9231 -68.3436 -67.2932 51.2562 169.9896 171.5692 -69.8814 48.852 0.4099 -179.654 -179.8247 0.1113 179.6122 -0.3317 -0.082 179.9742 179.8486 -0.1471 -0.0738 179.9305 0.0215 -179.9631 179.9655 -0.0191 0.0158 -179.9864 -179.9885 0.0092 0.0112 -179.9865 179.9957 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7984 LenP2D= 26398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.37D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00302 0.00355 0.00574 0.00770 0.00955 0.01031 0.01659 0.01692 0.01765 0.01794 0.01856 0.02044 0.02076 0.02080 0.02133 0.02149 0.02166 0.02380 0.02733 0.04856 0.04994 0.05209 0.05431 0.05608 0.05715 0.05734 0.05930 0.06530 0.06745 0.07398 0.12436 0.14585 0.15697 0.15919 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16024 0.16044 0.16113 0.16365 0.21972 0.22045 0.22805 0.22851 0.23316 0.24660 0.25057 0.25446 0.27579 0.28000 0.29249 0.29944 0.33181 0.33317 0.33466 0.33560 0.33598 0.33609 0.33890 0.34008 0.34143 0.34271 0.34425 0.34800 0.34872 0.35046 0.35241 0.35531 0.37103 0.38548 0.41530 0.42167 0.42406 0.43191 0.44592 0.45674 0.46336 0.48250 0.50704 0.52504 0.54432 1.19892 RFO step: Lambda=-9.17028689D-07. 1 2 3 0.00139642 0.00000151 0.00000000 0.00000149 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.90923 2.57336 1.93269 2.75888 2.78828 1.94554 2.74973 2.70943 2.54345 2.53055 2.68186 2.26730 2.92411 2.91579 2.08514 2.08401 2.08540 2.08703 2.08164 2.08781 2.70289 2.64513 2.66334 2.10595 2.08676 2.08530 2.67958 2.06826 2.67511 2.06692 2.68317 2.06900 2.06992 2.13531 2.07345 2.07441 2.06912 1.91629 1.95333 1.85478 2.19510 2.23331 1.85287 1.95832 1.88912 1.83922 1.89139 1.94968 1.93550 1.92731 1.90731 1.92814 1.89855 1.89665 1.90549 1.95604 1.89987 1.92809 1.89082 1.89518 1.89248 2.10076 2.23553 1.94678 1.82828 2.29666 2.15824 1.94205 2.26096 2.08017 1.99122 1.93427 1.89264 1.88826 1.88203 1.87114 2.03094 2.13342 2.11882 2.06108 2.10084 2.12126 2.11374 2.08196 2.08749 2.12219 2.08108 2.07991 3.10434 3.13849 -0.88852 1.19767 -3.01392 2.24856 -1.94844 0.12315 3.12543 0.00128 -0.01165 -3.13579 -1.07479 3.12353 0.98622 1.20029 -0.88457 -3.02189 0.94060 -1.19576 3.03808 -1.31758 2.82925 0.77990 -3.13190 -0.00507 0.01250 3.13934 0.00345 -3.13923 -3.14104 -0.00053 3.12978 0.00437 -0.00208 3.13860 -1.09361 3.10185 1.00505 1.03422 -1.05351 3.13287 -3.10304 1.09241 -1.00438 1.01736 3.10851 -1.09854 -1.11364 0.97752 3.05365 3.05768 -1.13435 0.94178 -0.00100 3.14140 3.14156 0.00077 -3.14051 0.00056 -0.00017 3.14090 -3.14140 -0.00051 -0.00078 3.14011 -0.00039 3.14139 -3.14147 0.00031 0.00025 3.14145 -3.14064 0.00056 0.00036 -3.14084 -3.14142 0.00056 0.00011 -0.00006 0.00001 -0.00004 0.00001 0.00000 -0.00008 -0.00014 -0.00008 -0.00014 -0.00005 0.00057 -0.00005 0.00006 0.00002 0.00003 0.00005 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00003 0.00004 -0.00002 -0.00002 -0.00004 0.00005 0.00002 0.00003 0.00010 0.00001 0.00000 -0.00005 0.00001 0.00004 0.00007 -0.00005 -0.00001 0.00000 0.00010 -0.00010 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00007 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00016 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00010 -0.00001 0.00004 -0.00008 -0.00004 -0.00001 0.00003 -0.00003 -0.00008 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00011 0.00003 -0.00001 0.00009 0.00007 0.00011 0.00003 0.00019 -0.00003 0.00007 0.00003 0.00014 0.00031 0.00004 -0.00007 -0.00005 -0.00004 -0.00007 -0.00007 -0.00001 -0.00005 -0.00008 -0.00005 0.00002 -0.00001 -0.00002 -0.00004 -0.00006 -0.00005 -0.00004 -0.00009 -0.00002 -0.00002 0.00024 -0.00007 -0.00014 -0.00010 -0.00023 -0.00007 -0.00006 -0.00017 0.00023 -0.00008 0.00008 0.00025 0.00001 -0.00007 -0.00010 -0.00016 -0.00013 -0.00011 -0.00010 0.00011 0.00011 0.00013 -0.00011 -0.00003 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-0.00052 -0.00007 -0.00029 -0.00012 0.00013 -0.00057 0.00013 0.00015 0.00012 0.00014 0.00015 0.00015 0.00008 0.00014 0.00014 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00018 0.00009 0.00011 0.00027 0.00005 0.00003 -0.00058 0.00016 0.00041 0.00039 0.00006 0.00007 0.00004 0.00054 -0.00058 -0.00005 -0.00046 -0.00066 0.00009 0.00007 0.00052 0.00040 0.00020 0.00007 0.00015 -0.00013 -0.00004 -0.00026 0.00008 0.00006 0.00026 -0.00035 -0.00003 -0.00003 -0.00008 0.00000 0.00009 0.00002 0.00022 -0.00024 -0.00010 -0.00014 0.00025 -0.00018 -0.00005 0.00000 0.00015 0.00013 -0.00004 0.00008 -0.00011 0.00002 -0.00007 -0.00010 0.00017 0.00007 -0.00008 0.00001 -0.00009 0.00003 0.00006 -0.00104 0.00146 0.00042 -0.00020 -0.00001 -0.00153 -0.00215 -0.00196 -0.00006 -0.00056 0.00189 0.00139 -0.00015 0.00090 0.00001 0.00038 0.00143 0.00054 -0.00102 -0.00104 -0.00097 -0.00156 -0.00158 -0.00151 0.00068 0.00111 -0.00114 -0.00071 -0.00113 -0.00013 0.00075 0.00175 -0.00011 -0.00058 -0.00018 -0.00005 0.00057 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0.00000 0.00001 -0.00009 -0.00005 0.00013 0.00005 -0.00010 0.00005 -0.00002 -0.00001 0.00003 -0.00106 0.00199 0.00013 -0.00036 -0.00023 -0.00094 -0.00142 -0.00130 0.00067 -0.00081 0.00174 0.00025 -0.00031 0.00042 -0.00015 -0.00021 0.00052 -0.00006 -0.00066 -0.00067 -0.00057 -0.00067 -0.00068 -0.00059 0.00224 0.00350 -0.00043 0.00082 -0.00293 -0.00151 -0.00018 0.00124 -0.00107 -0.00244 0.00048 0.00096 -0.00004 -0.00004 0.00011 -0.00073 -0.00073 -0.00058 -0.00005 -0.00005 0.00011 0.00049 0.00040 0.00056 0.00064 0.00056 0.00071 0.00018 0.00010 0.00025 0.00163 0.00121 0.00035 -0.00007 -0.00165 -0.00117 0.00000 0.00048 -0.00038 -0.00040 0.00012 0.00011 0.00001 0.00027 -0.00046 -0.00021 -0.00011 -0.00008 -0.00010 -0.00006 0.00004 0.00001 -0.00021 -0.00025 2.90951 2.57325 1.93270 2.75874 2.78826 1.94549 2.74955 2.70910 2.54335 2.53032 2.68177 2.26756 2.92385 2.91596 2.08521 2.08409 2.08551 2.08712 2.08172 2.08787 2.70297 2.64519 2.66330 2.10602 2.08672 2.08525 2.67952 2.06837 2.67515 2.06700 2.68335 2.06903 2.06992 2.13496 2.07353 2.07468 2.06941 1.91611 1.95333 1.85476 2.19547 2.23296 1.85275 1.95795 1.88871 1.83931 1.89139 1.95010 1.93574 1.92738 1.90727 1.92819 1.89854 1.89671 1.90536 1.95601 1.89990 1.92817 1.89075 1.89511 1.89256 2.10066 2.23548 1.94695 1.82827 2.29676 2.15816 1.94205 2.26081 2.08032 1.99119 1.93424 1.89261 1.88830 1.88213 1.87109 2.03093 2.13342 2.11883 2.06100 2.10079 2.12140 2.11379 2.08186 2.08753 2.12217 2.08107 2.07995 3.10328 3.14047 -0.88839 1.19731 -3.01416 2.24762 -1.94987 0.12186 3.12610 0.00047 -0.00991 -3.13554 -1.07510 3.12396 0.98606 1.20007 -0.88405 -3.02195 0.93994 -1.19643 3.03751 -1.31825 2.82856 0.77932 -3.12966 -0.00158 0.01207 3.14016 0.00051 -3.14074 -3.14123 0.00071 3.12871 0.00192 -0.00159 3.13956 -1.09365 3.10181 1.00516 1.03349 -1.05424 3.13230 -3.10309 1.09237 -1.00428 1.01785 3.10892 -1.09798 -1.11299 0.97807 3.05436 3.05786 -1.13425 0.94203 0.00062 -3.14058 -3.14128 0.00070 3.14102 -0.00061 -0.00017 3.14138 3.14140 -0.00090 -0.00066 3.14022 -0.00038 -3.14153 3.14125 0.00010 0.00014 3.14137 -3.14073 0.00050 0.00040 -3.14083 3.14155 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000574 0.000058 0.006413 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.366208e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 10 10 11 12 12 12 13 13 14 14 15 15 16 6 9 18 6 12 25 9 10 17 9 11 17 7 8 19 20 21 22 23 24 11 13 14 26 27 28 15 29 16 30 16 31 32 1.5395 1.3618 1.0227 1.4599 1.4755 1.0295 1.4551 1.4338 1.3459 1.3391 1.4192 1.1998 1.5474 1.543 1.1034 1.1028 1.1035 1.1044 1.1016 1.1048 1.4303 1.3997 1.4094 1.1144 1.1043 1.1035 1.418 1.0945 1.4156 1.0938 1.4199 1.0949 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 9 6 6 12 9 9 10 9 1 1 1 2 2 7 6 6 6 19 19 20 6 6 6 22 22 23 1 1 3 3 3 11 4 4 10 2 2 2 26 26 27 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 18 18 12 25 25 10 17 17 11 2 7 8 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 3 4 4 11 13 13 10 14 14 26 27 28 27 28 28 15 29 29 16 30 30 16 31 31 15 32 32 122.3445 118.7998 118.8552 118.5519 109.7952 111.9175 106.2708 125.7698 127.9592 106.1617 112.2036 108.2386 105.3794 108.3684 111.7082 110.896 110.427 109.2808 110.4743 108.7791 108.6699 109.1766 112.073 108.8544 110.4716 108.3357 108.5861 108.4314 120.3649 128.0863 111.5425 104.7529 131.5889 123.6582 111.2713 129.5436 119.1851 114.0885 110.8255 108.4401 108.1892 107.8323 107.2086 116.3643 122.2359 121.3997 118.0914 120.3691 121.5395 121.1083 119.2874 119.6042 121.5927 119.237 119.1703 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 3 17 5 8 -1 177.8655 -DE/DX|=|-0.0001 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 9 9 9 18 18 18 6 6 18 18 12 12 12 25 25 25 6 6 6 25 25 25 10 10 17 17 9 9 17 17 11 11 9 9 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 3 3 13 13 3 3 11 11 4 4 10 10 10 10 29 29 11 11 30 30 13 13 31 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 9 9 9 9 10 10 10 10 9 9 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 7 8 2 7 8 3 4 3 4 1 7 8 1 7 8 26 27 28 26 27 28 1 4 1 4 11 13 11 13 1 3 10 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 14 4 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -50.9082 68.6213 -172.685 128.8331 -111.6374 7.0562 179.0738 0.0733 -0.6673 -179.6678 -61.5811 178.9654 56.506 68.7713 -50.6823 -173.1416 53.8924 -68.512 174.0692 -75.4917 162.1039 44.6851 -179.4449 -0.2906 0.7165 179.8707 0.1975 -179.8644 -179.9686 -0.0304 179.3231 0.2503 -0.1191 179.8286 -62.6592 177.7226 57.585 59.2563 -60.3619 179.5005 -177.7911 62.5907 -57.547 58.2905 178.1047 -62.9417 -63.8067 56.0075 174.9611 175.1923 -64.9935 53.9601 -0.0574 -180.0112 -180.0018 0.0444 180.0622 0.0323 -0.0097 179.9604 180.011 -0.0291 -0.0448 179.915 -0.0226 -180.0116 180.007 0.018 0.0141 179.9915 -179.9453 0.0322 0.0208 -179.9567 180.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:7,8,12,16,15,14,13,17,11,10,9,6,5,2,4,1,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.2/rA:32NNNN2N1CCCC3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1s3s4;s3;s4s10;s2;s10;s11;s13;s14s15;s3s5;s1;s7;s7;s7;s8;s8;s8;s2;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.498050 0.000000 2.473639 4.505734 0.000000 2.452717 3.102405 2.317567 0.000000 3.801070 6.197519 2.522895 4.770708 0.000000 1.538482 1.472174 3.906946 3.061285 5.298357 0.000000 2.493648 2.440398 4.398258 3.273653 5.962525 1.535322 0.000000 2.441524 2.484750 4.892980 4.516386 5.647847 1.535836 2.535074 0.000000 1.373918 3.086091 1.469792 1.348432 3.611575 2.557342 3.092719 3.762425 0.000000 3.630530 5.201226 1.434891 2.350272 3.561902 4.871323 5.164427 6.065273 2.325215 0.000000 3.577466 4.481886 2.283509 1.421177 4.756201 4.438154 4.576284 5.840980 2.228682 1.437150 0.000000 3.033365 1.486517 4.800759 3.769500 6.232531 2.515916 3.825736 3.018113 3.607248 5.522332 4.967739 0.000000 4.967236 6.571005 2.584270 3.670254 3.986412 6.254802 6.507208 7.408633 3.701818 1.390899 2.478355 6.809924 0.000000 4.911301 5.430837 3.611479 2.550017 5.990954 5.597252 5.579360 7.066281 3.596042 2.451837 1.397044 5.916595 2.876578 0.000000 5.967200 7.215659 3.773510 4.191789 5.384053 7.090748 7.213442 8.379192 4.616958 2.373260 2.788071 7.496535 1.397857 2.449671 0.000000 5.942422 6.734000 4.163642 3.761340 6.224893 6.814613 6.820677 8.231212 4.573802 2.759718 2.390376 7.114139 2.448572 1.396127 1.406745 0.000000 3.010772 5.341951 1.362167 3.631461 1.160769 4.543665 5.154620 5.168789 2.543508 2.490313 3.608770 5.479435 3.168641 4.876320 4.536418 5.223005 0.000000 1.018446 3.309498 2.640151 3.330739 3.194428 2.207867 3.156862 2.498645 2.064325 4.003553 4.270325 3.622279 5.224163 5.653188 6.376396 6.550860 2.677148 0.000000 2.776999 2.723311 4.129046 2.633111 6.045955 2.201831 1.100992 3.506422 2.854871 4.609064 3.828837 4.128669 5.906871 4.678181 6.452425 5.937177 5.103421 3.603459 0.000000 3.462672 2.689016 5.470455 4.145576 7.022882 2.180054 1.098260 2.821190 4.117741 6.184579 5.470560 4.110416 7.529349 6.350783 8.157062 7.649005 6.235749 4.096402 1.764420 0.000000 2.745380 3.410109 4.459556 3.819477 5.692464 2.194338 1.094258 2.781859 3.394408 5.332398 4.974375 4.684092 6.604604 6.041665 7.410201 7.169422 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3.580381 2.543162 3.134665 3.754994 0.000000 3.603744 5.092909 1.433770 2.352161 3.622743 4.843496 5.228044 6.042274 2.311288 0.000000 3.543274 4.379990 2.268462 1.419181 4.780686 4.397042 4.602155 5.805612 2.205733 1.430307 0.000000 3.081984 1.475493 4.692007 3.721655 6.077063 2.523417 3.831382 3.028060 3.570058 5.399973 4.865841 0.000000 4.943828 6.464349 2.584431 3.686690 4.071702 6.234636 6.590763 7.389366 3.694304 1.399745 2.494855 6.674083 0.000000 4.891312 5.342325 3.607238 2.558767 6.039956 5.567108 5.606615 7.041954 3.586518 2.449104 1.409378 5.820692 2.894095 0.000000 5.964954 7.128516 3.791588 4.225828 5.489041 7.088015 7.305866 8.379156 4.628186 2.394316 2.823297 7.378050 1.417974 2.475065 0.000000 5.939399 6.652997 4.177272 3.790539 6.312865 6.805669 6.886892 8.226851 4.582061 2.773424 2.422648 7.010714 2.471255 1.415609 1.419871 0.000000 2.931419 5.198889 1.345936 3.596765 1.199801 4.470857 5.177385 5.095530 2.493673 2.498247 3.587499 5.334308 3.190812 4.872565 4.575356 5.248738 0.000000 1.022734 3.290301 2.615774 3.315290 3.071637 2.221052 3.204232 2.516057 2.060251 3.981530 4.242498 3.637126 5.199489 5.638898 6.374822 6.551359 2.591884 0.000000 2.765350 2.692288 4.195400 2.623207 6.069631 2.191726 1.103407 3.505751 2.887327 4.675232 3.856186 4.106395 5.996826 4.704338 6.549670 6.005313 5.128833 3.633648 0.000000 3.462838 2.683513 5.527839 4.148299 7.010430 2.176577 1.102811 2.800122 4.151981 6.246784 5.502186 4.083835 7.615481 6.389263 8.257491 7.726489 6.245099 4.127117 1.793643 0.000000 2.723839 3.403215 4.552317 3.822996 5.715821 2.192433 1.103547 2.777799 3.437439 5.425878 5.020105 4.687509 6.724065 6.092512 7.539353 7.267109 5.060907 3.151834 1.793016 1.798203 0.000000 2.693160 2.811004 4.908527 4.815777 5.287578 2.209349 3.519299 1.104411 3.966195 6.136279 6.042953 2.782275 7.425740 7.315688 8.478798 8.427580 4.974554 2.529094 4.368987 3.832122 3.781131 0.000000 3.421477 2.700732 5.861721 5.169930 6.630397 2.166272 2.812317 1.101557 4.641086 6.949217 6.553527 3.285329 8.323293 7.694977 9.231689 8.956086 6.172390 3.605242 3.819585 2.617015 3.167360 1.788458 0.000000 2.709529 3.435979 4.990684 4.919428 5.308484 2.189476 2.749033 1.104820 4.040284 6.248586 6.165760 4.071573 7.545851 7.453832 8.615837 8.572228 5.025677 2.495416 3.763682 3.098119 2.521998 1.793924 1.789867 0.000000 2.771993 1.029536 4.226307 2.400780 6.224145 2.051681 2.562191 3.378167 2.840747 4.642544 3.703880 2.090713 5.984845 4.501318 6.482410 5.860270 5.237202 3.727236 2.369245 2.878994 3.592051 3.771621 3.618356 4.212242 0.000000 2.797953 2.182034 3.974164 3.468381 5.224728 2.837059 4.256469 3.373011 3.115805 4.713540 4.415722 1.114423 5.907803 5.455684 6.700687 6.506064 4.515371 3.211486 4.454524 4.745880 4.977049 2.927269 3.919603 4.275243 2.611129 0.000000 3.602988 2.134249 5.451385 4.705640 6.478704 2.885097 4.241126 2.798684 4.371780 6.313592 5.887192 1.104267 7.586300 6.898971 8.377114 8.076439 5.898682 3.938755 4.748083 4.342200 5.002051 2.333240 2.867885 3.867204 2.987804 1.797119 0.000000 4.018744 2.103523 5.351742 4.105443 6.935096 3.431179 4.536977 4.045961 4.259081 5.826953 5.124718 1.103491 7.033239 5.854878 7.559085 7.045469 6.121669 4.659709 4.641665 4.667315 5.499562 3.842552 4.141158 5.111992 2.337804 1.792432 1.777109 0.000000 5.383228 7.151022 2.938912 4.539669 3.660631 6.796180 7.233078 7.799338 4.277115 2.188950 3.490905 7.274210 1.094474 3.988567 2.196738 3.468442 3.066497 5.438175 6.748138 8.296167 7.253471 7.751451 8.798351 7.860771 6.785690 6.417623 8.102474 7.716853 0.000000 5.298280 5.279792 4.444837 2.869855 6.953388 5.688039 5.588708 7.212979 4.112695 3.446929 2.177471 5.847698 3.987862 1.093769 3.471043 2.195477 5.763312 6.159314 4.609109 6.218197 6.196197 7.565739 7.729102 7.705037 4.327627 5.671901 6.940767 5.734823 5.082332 0.000000 6.993765 8.209839 4.728203 5.319995 6.121800 8.160565 8.378361 9.423041 5.675107 3.392858 3.917959 8.408546 2.174468 3.458113 1.094865 2.179609 5.341112 7.339711 7.619947 9.338195 8.572300 9.490093 10.296813 9.630122 7.568127 7.688741 9.397894 8.567879 2.523885 4.366002 0.000000 6.958630 7.479113 5.270753 4.711318 7.388683 7.730117 7.732956 9.187784 5.611817 3.868620 3.416230 7.840227 3.453632 2.172196 2.175298 1.095353 6.338760 7.611114 6.789371 8.505571 8.151873 9.413174 9.863512 9.565018 6.620138 7.392434 8.926937 7.763895 4.362320 2.522851 2.494628 0.000000 0.7969074 0.3088811 0.2520894 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7994 LenP2D= 26462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.94D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -738.627415877872 -738.399381672134 0.228034205738 -738.912119762503 -0.512738090370 -739.004920051565 -0.092800289061 -739.013522438315 -0.008602386750 -739.022322415560 -0.008799977245 -739.022785812384 -0.000463396824 -739.022838333063 -0.000052520679 -739.022843194450 -0.000004861388 -739.022882753029 -0.000039558579 -739.022882765219 -0.000000012190 -739.022882899279 -0.000000134061 -739.022883010925 -0.000000111646 -739.022883048696 -0.000000037770 -739.022883049464 -0.000000000768 -739.022883049526 -0.000000000062 -739.022883049527 -0.000000000001 -739.022883049543 -0.000000000015 -739.022883050 18 7.356115182132e+02 -4.048605252970e+03 1.408823453272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.11137448e-01 -3.47583071e-01 -7.57005560e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 7 7 7 6 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 -0.010035139 -0.005035036 -0.003998982 -0.001483166 0.003425953 0.006094394 0.001999316 0.004979229 0.003544357 0.006745935 0.006604076 0.001961765 0.004364854 0.080558254 0.023868295 -0.005870652 -0.005678433 0.003349840 -0.000668614 -0.005753474 -0.007448502 0.008167644 -0.003974445 0.000853655 -0.006639218 -0.002355538 0.000315055 0.010444842 -0.007786520 -0.002595190 0.013796711 0.015706153 0.003850903 0.005965117 -0.005489632 -0.005569325 0.005470596 0.011905221 0.003178329 0.008213365 -0.006249342 -0.001853988 -0.012717433 -0.002202783 -0.000376724 -0.011312176 -0.005979675 -0.001524747 -0.002109552 -0.093094905 -0.028287924 -0.000037689 0.003485209 0.001275814 -0.002930888 -0.001009345 0.003237715 0.004340167 -0.001428597 0.001748467 0.000424490 0.007269582 -0.000758881 -0.002510406 0.001565577 0.005407277 -0.000520310 -0.002238659 -0.001429559 -0.002628652 0.004807494 -0.004419713 0.001162230 0.004119090 -0.003423507 -0.005435707 0.004004517 0.002194197 0.001079716 0.000265664 0.000888179 0.000020828 -0.000343577 -0.000135920 -0.002347156 0.004906883 0.001376998 0.001176551 -0.003428095 -0.000963340 -0.003608186 0.000844543 0.000275290 -0.002517417 -0.002399388 -0.000634226 0.093094905 0.014026516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -739.029578096831 -739.029634251322 -0.000056154491 -739.029632322459 0.000001928863 -739.029690307283 -0.000057984825 -739.029688030157 0.000002277126 -739.029690762912 -0.000002732755 -739.029690765140 -0.000000002227 -739.029690796029 -0.000000030890 -739.029690797010 -0.000000000980 -739.029690797058 -0.000000000048 -739.029690797095 -0.000000000037 -739.029690797093 0.000000000002 -739.029690797 12 7.353586650160e+02 -4.051587832854e+03 1.410430791519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -14.102980 -14.040250 -14.038224 -14.001519 -13.983774 -10.027059 -9.996724 -9.990322 -9.962358 -9.945732 -9.922708 -9.913668 -9.913064 -9.912242 -9.911733 -9.901273 -9.887447 -0.974817 -0.887025 -0.868041 -0.834029 -0.818720 -0.776296 -0.711177 -0.692015 -0.675313 -0.641553 -0.629480 -0.601918 -0.584052 -0.570604 -0.525716 -0.523711 -0.497327 -0.472007 -0.448578 -0.440040 -0.424613 -0.415999 -0.413565 -0.403885 -0.398482 -0.376933 -0.362159 -0.353817 -0.349102 -0.344335 -0.337894 -0.335392 -0.332033 -0.327964 -0.325135 -0.322054 -0.317720 -0.310638 -0.275635 -0.261900 -0.243107 -0.218614 -0.192368 -0.181008 -0.054839 -0.051842 -0.046674 -0.010319 0.023631 0.040107 0.060059 0.075720 0.088643 0.097016 0.098537 0.104181 0.108514 0.120424 0.123230 0.126708 0.133815 0.135768 0.143953 0.150696 0.155188 0.167827 0.174069 0.176834 0.178339 0.185708 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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 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|31 H 1S|2S|32 H 1S|2S 1.15914 0.83108 0.81575 0.76167 0.94289 0.99435 1.17277 0.10786 0.17059 0.46769 1.15930 0.83106 0.82795 0.76301 1.16898 0.97039 0.92437 0.38943 0.20107 0.06519 1.15910 0.83112 0.82191 0.69927 0.98156 0.96877 1.17090 0.14986 0.10109 0.39667 1.15970 0.83032 0.87409 0.78055 0.96305 1.01517 0.96149 0.05486 0.15956 0.32044 1.16048 0.82957 0.95531 0.76068 0.77412 1.01653 0.90218 0.20977 0.16732 0.24558 1.17457 0.81397 0.74801 0.45126 0.78874 0.79762 0.89239 0.05798 0.00580 -0.01131 1.17423 0.81425 0.72505 0.69651 0.94272 0.92833 0.84476 0.22706 0.22739 0.12025 1.17422 0.81426 0.72347 0.71859 0.88933 0.90861 0.92399 0.18614 0.21924 0.21385 1.17441 0.81420 0.78541 0.19001 0.84178 0.85409 0.84163 -0.05960 0.11370 0.17777 1.17433 0.81394 0.76275 0.30443 0.87220 0.85749 0.86398 -0.14792 -0.05064 0.19304 1.17435 0.81394 0.76515 0.38322 0.85247 0.91811 0.82671 -0.00456 0.04339 0.20700 1.17426 0.81442 0.73163 0.69792 0.94401 0.94689 0.79204 0.22277 0.23656 0.09001 1.17433 0.81412 0.74770 0.54115 0.89445 0.93484 0.80239 0.03534 0.17044 0.23783 1.17436 0.81411 0.75073 0.54611 0.91089 0.92283 0.78743 0.01079 0.17675 0.23649 1.17440 0.81418 0.75350 0.52923 0.93307 0.88983 0.78161 0.13261 -0.01510 0.22904 1.17441 0.81417 0.75480 0.52644 0.91822 0.90949 0.77512 0.05149 0.06554 0.23132 1.17439 0.81421 0.77276 0.24925 0.84004 0.90830 0.83255 0.22702 0.17756 0.19075 0.49079 0.17941 0.50749 0.23535 0.50861 0.25675 0.51019 0.28340 0.51075 0.25849 0.50745 0.24109 0.50962 0.27330 0.49529 0.19654 0.51112 0.28055 0.51469 0.25597 0.51241 0.26167 0.51204 0.23529 0.51279 0.23855 0.51502 0.25620 0.51542 0.25642 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 N N N N N C 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 -0.423782 -0.300749 -0.280224 -0.119223 -0.021556 0.280971 -0.700568 -0.771681 0.266597 0.356413 0.020214 -0.650499 -0.352591 -0.330503 -0.222352 -0.221019 -0.186836 0.329803 0.257164 0.234642 0.206410 0.230768 0.251465 0.217080 0.308173 0.208339 0.229340 0.225921 0.252678 0.248666 0.228780 0.228160 0.00000 3.67227144e-01 -4.26886681e-01 -1.96564006e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9334 -1.0850 -0.0500 1.4321 -87.8566 -111.1990 -102.9452 6.7024 1.2805 -3.3490 12.8103 -10.5321 -2.2782 6.7024 1.2805 -3.3490 -74.0605 -68.9352 -4.6885 -20.6740 19.1164 1.4719 3.1657 -4.8644 -22.8863 -7.8869 -3920.7869 -1609.6702 -559.6951 70.1598 -58.7482 48.5101 -166.0303 -52.0631 -114.3939 -902.6540 -807.7567 -336.2351 -7.9232 6.2456 -18.4862 0 -739.0296908 3.374E-9 1.128E-4 9.5241818,-7.8303656,-1.6938162,4.9830379,0.9519942,-2.4898915 C01 [X(C12H15N5)] 0.3672271 -0.4268867 -0.0196564 @ -0.000181668 0.000073762 0.000005588 -0.000021659 0.000048311 0.000012557 0.000128773 0.000029825 -0.000216895 0.000035364 0.000121950 -0.000096961 0.000091398 0.000525332 0.000226260 0.000136013 -0.000173525 -0.000076788 -0.000078695 0.000000543 0.000077808 0.000049921 0.000019882 -0.000016538 -0.000122103 -0.000226011 0.000184465 0.000123401 0.000085046 0.000222005 -0.000010786 0.000019818 -0.000027990 0.000011458 -0.000056604 0.000030819 -0.000043202 -0.000057141 0.000001148 0.000043519 -0.000006257 0.000000973 0.000021827 0.000089043 0.000023894 0.000006209 -0.000056580 -0.000022795 -0.000198924 -0.000574523 -0.000320031 0.000018837 -0.000001353 0.000022240 -0.000014139 -0.000025041 0.000002990 0.000030402 -0.000010361 -0.000004648 0.000017485 0.000033188 -0.000026002 -0.000011967 0.000012117 0.000023978 0.000017268 -0.000024851 -0.000003158 -0.000009923 0.000032491 -0.000006529 -0.000013217 0.000028634 -0.000010655 -0.000020776 0.000031677 0.000010064 -0.000013562 -0.000011667 -0.000006221 0.000013275 0.000019840 -0.000013065 -0.000018635 0.000045620 0.000010283 0.000022267 -0.000019963 -0.000004190 -0.000010245 0.000025987 -0.000005907 0.000002085 0.000000809 0.000003302 214.1618999999999 AuxInfo=1/0/N:7,8,12,16,15,14,13,17,11,10,9,6,5,2,4,1,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.2/rA:32NNNN2N1CCCC3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1s3s4;s3;s4s10;s2;s10;s11;s13;s14s15;s3s5;s1;s7;s7;s7;s8;s8;s8;s2;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000184330 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:7,8,12,16,15,14,13,17,11,10,9,6,5,2,4,1,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.2/rA:32NNNN2N1CCCC3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1s3s4;s3;s4s10;s2;s10;s11;s13;s14s15;s3s5;s1;s7;s7;s7;s8;s8;s8;s2;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3830.inp" -scrdir="/scratch/" chk=000184330-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 000184330 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 14 14 14 14 14 12 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 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 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 2 2 2 2 2 0 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 (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| 0.000589 0.000123 0.055092 0.015181 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.795719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.7686657849 200 468 200 61 61 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 32 32 32 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 0 214.1618999999999 AuxInfo=1/0/N:7,8,12,16,15,14,13,17,11,10,9,6,5,2,4,1,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.2/rA:32NNNN2N1CCCC3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1s3s4;s3;s4s10;s2;s10;s11;s13;s14s15;s3s5;s1;s7;s7;s7;s8;s8;s8;s2;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.490014 0.000000 2.444384 4.402919 0.000000 2.428440 3.025534 2.311164 0.000000 3.709639 6.046787 2.545294 4.762304 0.000000 1.539498 1.459934 3.881420 3.021520 5.205327 0.000000 2.501106 2.439168 4.465599 3.271908 5.968748 1.547371 0.000000 2.451687 2.485675 4.871550 4.485311 5.529120 1.542971 2.545244 0.000000 1.361763 3.023331 1.455095 1.339109 3.580381 2.543162 3.134665 3.754993 0.000000 3.603744 5.092908 1.433770 2.352161 3.622743 4.843495 5.228044 6.042274 2.311288 0.000000 3.543274 4.379990 2.268462 1.419181 4.780686 4.397042 4.602155 5.805611 2.205733 1.430307 0.000000 3.081984 1.475494 4.692007 3.721656 6.077063 2.523417 3.831382 3.028061 3.570058 5.399973 4.865841 0.000000 4.943829 6.464348 2.584431 3.686690 4.071701 6.234636 6.590763 7.389365 3.694304 1.399745 2.494855 6.674083 0.000000 4.891313 5.342325 3.607238 2.558766 6.039956 5.567108 5.606615 7.041953 3.586518 2.449104 1.409379 5.820692 2.894095 0.000000 5.964955 7.128516 3.791589 4.225828 5.489041 7.088016 7.305866 8.379156 4.628187 2.394317 2.823297 7.378050 1.417975 2.475065 0.000000 5.939400 6.652997 4.177272 3.790538 6.312865 6.805669 6.886892 8.226851 4.582062 2.773424 2.422649 7.010714 2.471255 1.415609 1.419871 0.000000 2.931419 5.198889 1.345936 3.596765 1.199801 4.470857 5.177385 5.095530 2.493673 2.498246 3.587498 5.334308 3.190811 4.872564 4.575356 5.248738 0.000000 1.022734 3.290301 2.615774 3.315291 3.071637 2.221052 3.204232 2.516056 2.060251 3.981529 4.242497 3.637127 5.199489 5.638898 6.374823 6.551360 2.591884 0.000000 2.765350 2.692288 4.195401 2.623207 6.069632 2.191726 1.103407 3.505752 2.887327 4.675231 3.856186 4.106395 5.996826 4.704338 6.549670 6.005314 5.128833 3.633648 0.000000 3.462838 2.683513 5.527840 4.148299 7.010430 2.176577 1.102811 2.800122 4.151980 6.246784 5.502185 4.083835 7.615481 6.389263 8.257491 7.726489 6.245100 4.127116 1.793643 0.000000 2.723838 3.403215 4.552317 3.822996 5.715820 2.192433 1.103547 2.777799 3.437439 5.425877 5.020105 4.687509 6.724065 6.092512 7.539353 7.267109 5.060907 3.151834 1.793016 1.798203 0.000000 2.693159 2.811005 4.908527 4.815777 5.287578 2.209349 3.519299 1.104411 3.966195 6.136278 6.042952 2.782276 7.425739 7.315688 8.478798 8.427579 4.974554 2.529094 4.368987 3.832122 3.781130 0.000000 3.421476 2.700732 5.861721 5.169930 6.630397 2.166271 2.812316 1.101557 4.641085 6.949216 6.553526 3.285329 8.323292 7.694976 9.231689 8.956086 6.172390 3.605241 3.819584 2.617015 3.167360 1.788458 0.000000 2.709528 3.435979 4.990684 4.919428 5.308484 2.189476 2.749033 1.104820 4.040283 6.248585 6.165759 4.071573 7.545851 7.453832 8.615837 8.572228 5.025677 2.495415 3.763682 3.098118 2.521999 1.793923 1.789867 0.000000 2.771993 1.029535 4.226307 2.400780 6.224145 2.051681 2.562191 3.378167 2.840747 4.642544 3.703880 2.090713 5.984845 4.501318 6.482411 5.860270 5.237202 3.727236 2.369245 2.878993 3.592050 3.771621 3.618355 4.212241 0.000000 2.797953 2.182034 3.974164 3.468381 5.224729 2.837059 4.256469 3.373011 3.115805 4.713540 4.415722 1.114424 5.907803 5.455684 6.700687 6.506064 4.515371 3.211486 4.454525 4.745880 4.977049 2.927268 3.919602 4.275242 2.611129 0.000000 3.602988 2.134250 5.451385 4.705641 6.478704 2.885098 4.241127 2.798685 4.371779 6.313592 5.887192 1.104267 7.586300 6.898971 8.377113 8.076439 5.898682 3.938755 4.748084 4.342200 5.002051 2.333240 2.867886 3.867204 2.987805 1.797119 0.000000 4.018744 2.103524 5.351742 4.105444 6.935096 3.431180 4.536977 4.045962 4.259081 5.826953 5.124718 1.103491 7.033239 5.854878 7.559085 7.045469 6.121669 4.659709 4.641666 4.667316 5.499563 3.842553 4.141159 5.111992 2.337805 1.792432 1.777109 0.000000 5.383228 7.151022 2.938912 4.539669 3.660630 6.796180 7.233078 7.799337 4.277115 2.188950 3.490905 7.274209 1.094474 3.988567 2.196739 3.468442 3.066496 5.438175 6.748138 8.296167 7.253470 7.751450 8.798350 7.860770 6.785689 6.417622 8.102474 7.716853 0.000000 5.298280 5.279791 4.444837 2.869854 6.953387 5.688039 5.588708 7.212979 4.112695 3.446929 2.177471 5.847697 3.987861 1.093768 3.471042 2.195477 5.763311 6.159314 4.609109 6.218197 6.196197 7.565738 7.729101 7.705037 4.327627 5.671901 6.940767 5.734823 5.082332 0.000000 6.993766 8.209839 4.728202 5.319995 6.121799 8.160566 8.378361 9.423040 5.675108 3.392858 3.917959 8.408546 2.174468 3.458113 1.094865 2.179609 5.341111 7.339711 7.619947 9.338194 8.572300 9.490092 10.296812 9.630122 7.568127 7.688741 9.397894 8.567879 2.523885 4.366002 0.000000 6.958631 7.479112 5.270753 4.711318 7.388682 7.730117 7.732956 9.187783 5.611817 3.868620 3.416230 7.840227 3.453632 2.172196 2.175297 1.095352 6.338759 7.611114 6.789371 8.505570 8.151872 9.413173 9.863511 9.565017 6.620138 7.392434 8.926937 7.763895 4.362320 2.522851 2.494628 0.000000 C12H15N5 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 0 214.1618999999999 AuxInfo=1/0/N:7,8,12,16,15,14,13,17,11,10,9,6,5,2,4,1,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.2/rA:32NNNN2N1CCCC3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s1s3s4;s3;s4s10;s2;s10;s11;s13;s14s15;s3s5;s1;s7;s7;s7;s8;s8;s8;s2;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7969073 0.3088811 0.2520894 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= 8778 NPrTT= 44953 LenC2= 7994 LenP2D= 26462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.94D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -738.651997496423 -738.435912100849 0.216085395573 -738.919139258952 -0.483227158103 -739.009012963083 -0.089873704130 -739.020314848558 -0.011301885476 -739.029265426075 -0.008950577516 -739.029598489145 -0.000333063070 -739.029635722792 -0.000037233648 -739.029640390545 -0.000004667752 -739.029685641182 -0.000045250637 -739.029685505053 0.000000136129 -739.029685830522 -0.000000325469 -739.029685989422 -0.000000158900 -739.029686063284 -0.000000073862 -739.029686064064 -0.000000000780 -739.029686064150 -0.000000000087 -739.029686064163 -0.000000000013 -739.029686064 17 7.353588143802e+02 -4.051588206244e+03 1.410431040015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084740. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.56D-15 1.01D-09 XBig12= 4.37D+02 1.37D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 2.13D+02 2.96D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 1.82D+00 1.25D-01. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 1.00D-03 2.73D-03. 63 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 1.37D-07 7.83D-05. 10 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 1.76D-11 4.98D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 2.19D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 459 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.278 16.601 182.340 -4.650 3.949 97.372 383.368 41.958 400.821 -11.921 14.889 145.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2058.800S 2017-10-14T03:52:04.000+02:00 -14.10297 -14.04023 -14.03822 -14.00151 -13.98378 -10.02705 -9.99673 -9.99033 -9.96235 -9.94573 -9.92270 -9.91367 -9.91306 -9.91223 -9.91172 -9.90128 -9.88745 -0.97481 -0.88702 -0.86804 -0.83403 -0.81872 -0.77629 -0.71118 -0.69201 -0.67531 -0.64156 -0.62948 -0.60192 -0.58405 -0.57060 -0.52572 -0.52371 -0.49732 -0.47201 -0.44858 -0.44003 -0.42461 -0.41599 -0.41356 -0.40388 -0.39848 -0.37693 -0.36216 -0.35382 -0.34910 -0.34434 -0.33789 -0.33539 -0.33203 -0.32796 -0.32513 -0.32205 -0.31772 -0.31064 -0.27563 -0.26189 -0.24310 -0.21861 -0.19236 -0.18101 -0.05484 -0.05184 -0.04667 -0.01032 0.02364 0.04012 0.06007 0.07572 0.08864 0.09702 0.09854 0.10418 0.10851 0.12042 0.12323 0.12671 0.13383 0.13577 0.14395 0.15070 0.15519 0.16782 0.17408 0.17683 0.17834 0.18571 0.19739 0.20042 0.20775 0.21752 0.22067 0.22555 0.23540 0.25092 0.25683 0.26413 0.26763 0.27531 0.28039 0.28185 0.28509 0.30596 0.31400 0.32052 0.32483 0.33252 0.34017 0.34773 0.35106 0.35624 0.36389 0.36991 0.37342 0.37931 0.38405 0.39791 0.40615 0.41127 0.41864 0.42387 0.43167 0.44383 0.45007 0.45495 0.46825 0.47401 0.48830 0.49757 0.52035 0.55716 0.57067 0.58509 0.58896 0.60308 0.60738 0.61671 0.62156 0.63009 0.65663 0.69100 0.70071 0.70784 0.73020 0.74918 0.77493 0.79570 0.82565 0.84765 0.85760 0.87537 0.89761 0.92074 0.92676 0.93586 0.94726 0.97047 0.98661 1.01036 1.02629 1.04274 1.05683 1.07492 1.08256 1.09058 1.10559 1.11140 1.12678 1.14202 1.14811 1.17093 1.18190 1.20463 1.22141 1.25114 1.27233 1.29755 1.32833 1.41814 1.44820 1.45564 1.54808 1.57572 22.29149 22.43482 22.45449 22.50755 22.53943 22.57413 22.58394 22.62196 22.63903 22.64373 22.66766 22.76480 31.45365 31.46429 31.51393 31.54425 31.58345 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 N N N N N C 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 -0.423815 -0.300776 -0.280361 -0.119208 -0.021527 0.281201 -0.700751 -0.771863 0.266738 0.356517 0.020185 -0.650498 -0.352565 -0.330495 -0.222350 -0.221032 -0.186895 0.329788 0.257197 0.234660 0.206438 0.230810 0.251510 0.217104 0.308161 0.208317 0.229347 0.225926 0.252643 0.248654 0.228771 0.228172 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 N N N N N C C C C C C C C C C C C -0.094027 0.007385 -0.280361 -0.119208 -0.021527 0.281201 -0.002457 -0.072439 0.266738 0.356517 0.020185 0.013092 -0.099922 -0.081842 0.006420 0.007140 -0.186895 0.00000 3.61955982e-01 -4.27646373e-01 6.04311325e-02 2.25277520e+02 1.66005588e+01 1.82340481e+02 -4.64976513e+00 3.94884645e+00 9.73724708e+01 -10.4470 -1.1034 0.0003 0.0004 0.0005 4.8987 38.9765 49.1336 88.6476 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.9362 49.0833 88.6417 94.0562 104.6981 117.9313 146.0074 185.5871 214.0105 242.8840 255.8254 257.7179 276.9488 305.9728 313.2748 356.7404 373.8469 390.4105 416.1454 432.3765 478.6412 485.5236 506.0156 534.2465 547.8278 574.8109 630.1533 656.0944 666.8720 688.2462 741.2649 749.2921 757.8146 780.8573 817.4785 859.4242 881.7307 929.2076 932.5063 951.0670 975.0303 975.9676 1003.9369 1012.4234 1073.1862 1088.9128 1114.2379 1125.0464 1135.3524 1143.3967 1161.3911 1168.7669 1235.6496 1243.5158 1282.5771 1289.6747 1326.8174 1373.5848 1388.3060 1401.1919 1432.5086 1448.9919 1453.9504 1455.0613 1460.3863 1464.8320 1476.2681 1479.3988 1490.7779 1492.6003 1519.3284 1582.6698 1617.5019 1640.5745 2190.7275 2911.6670 2993.5927 2997.0457 3033.4858 3083.1797 3088.2691 3100.3612 3105.7973 3115.2135 3136.7349 3150.0321 3164.6670 3175.3921 3444.1221 3530.0828 4.5937 3.6005 5.2913 4.6858 3.2539 4.1674 2.4839 1.5601 1.4130 1.3344 3.5526 5.3532 1.3094 2.7887 3.3928 2.4427 1.3333 3.7870 4.6204 3.0592 2.9690 9.0095 5.1996 6.2568 3.7959 3.8201 5.9358 7.8868 4.6444 2.2252 4.9217 2.1030 1.8526 4.5932 2.2603 1.4174 6.5440 1.5906 1.3829 2.4156 1.3088 2.6784 1.3615 1.9226 3.8089 1.6929 1.8374 1.9483 1.7254 1.9960 1.7358 1.4479 3.2957 4.1117 2.9965 1.5941 5.6175 1.2291 1.2348 3.8205 1.2271 1.7780 1.7325 1.2703 2.9483 1.0653 1.0601 1.0823 1.0664 1.0577 1.1805 7.7316 8.0592 9.3520 12.6080 1.0518 1.0362 1.0354 1.0802 1.0999 1.0995 1.1006 1.1006 1.0989 1.0858 1.0907 1.0956 1.0995 1.0743 1.0781 0.0041 0.0051 0.0245 0.0244 0.0210 0.0341 0.0312 0.0317 0.0381 0.0464 0.1370 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