Gaussian 09 GINC-KIMIK2068 CBGUSER 000207146 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:17,15,16,13,12,8,9,14,10,7,18,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NNCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s2s7;s5;s1s3s5;s10;s10;s12;s13;s14s15;s14;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12422.inp" -scrdir="/scratch/" chk=000207146.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 000207146 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 7 11 9 18 11 18 8 10 11 18 31 32 8 9 19 20 21 22 23 12 13 14 24 15 25 16 17 16 26 27 28 29 30 1.4624 1.4011 1.4522 1.3914 1.2011 1.2144 1.4904 1.4303 1.4116 1.3824 1.0093 1.0104 1.5432 1.5331 1.1115 1.1182 1.111 1.1109 1.1045 1.4057 1.4084 1.4038 1.0858 1.3938 1.093 1.4024 1.4946 1.3977 1.0911 1.0863 1.0978 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 8 10 18 18 31 1 1 1 8 8 9 5 5 5 7 7 20 2 2 2 7 7 22 5 5 12 1 1 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 14 14 14 28 28 29 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 11 18 10 11 11 31 32 32 8 9 19 9 19 19 7 20 21 20 21 21 7 22 23 22 23 23 12 13 13 3 5 5 14 24 24 15 25 25 16 17 17 16 26 26 15 27 27 28 29 30 29 30 30 4 6 6 111.3673 116.3014 122.496 111.1915 126.3122 120.8446 119.0569 117.2925 105.46 105.3583 105.1605 114.898 113.4688 111.4528 103.3141 111.499 110.6463 112.3121 111.9573 107.1756 109.3153 101.7499 110.0461 111.2222 113.5829 110.2779 119.648 119.7278 120.6241 120.2045 108.353 131.4416 119.4366 121.509 119.0533 119.0143 121.0092 119.9764 120.103 119.2777 120.6193 121.0501 119.2701 119.6799 119.7718 120.3035 119.9247 112.8008 111.3422 111.1859 106.9995 107.0464 107.1631 123.7758 108.7371 127.44 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 18 18 18 9 9 10 10 10 11 11 11 8 8 11 11 8 8 10 10 31 31 32 32 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 5 5 13 13 5 5 12 12 10 10 24 24 10 10 25 25 12 12 17 17 12 12 12 16 16 16 13 13 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 11 11 9 9 9 18 18 8 8 8 8 8 8 10 10 10 10 11 11 11 11 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 8 9 19 3 5 7 22 23 4 6 7 20 21 7 20 21 12 13 12 13 1 3 1 3 2 4 2 4 5 20 21 5 20 21 5 20 21 2 22 23 2 22 23 2 22 23 14 24 14 24 15 25 15 25 16 17 16 17 16 26 16 26 15 27 15 27 28 29 30 28 29 30 14 27 14 27 -5.3394 116.5952 -125.5406 -177.3374 2.9587 80.5455 -161.7645 -44.8465 -0.9181 -178.5869 175.8639 55.0317 -64.1503 -3.9468 -124.7791 116.039 -2.1158 177.7927 177.6652 -2.4263 0.8372 -178.8215 -178.9646 1.3767 -9.0614 173.3792 -169.5824 12.8582 5.3982 125.6767 -113.6853 -110.1533 10.1251 130.7632 119.9737 -119.7479 0.8902 147.7719 36.2049 -88.9076 -96.618 151.815 26.7025 34.2356 -77.3314 157.5562 179.8952 -0.4789 -0.0124 179.6134 -179.8634 0.1575 0.0442 -179.9349 -0.0627 179.9996 -179.6978 0.3644 -0.0008 179.9912 179.9785 -0.0296 0.1056 -179.9466 -179.9575 -0.0097 -177.2435 -56.9287 62.4927 2.8191 123.134 -117.4447 -0.0739 179.9781 179.9342 -0.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 192 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= 9316 NPrTT= 48006 LenC2= 8176 LenP2D= 26665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.30D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00176 0.00657 0.00757 0.01015 0.01089 0.01245 0.01388 0.01554 0.01802 0.01858 0.02005 0.02033 0.02048 0.02070 0.02092 0.02098 0.02121 0.02146 0.03802 0.04025 0.04710 0.05297 0.05782 0.05800 0.06533 0.07186 0.07198 0.07226 0.08065 0.08185 0.09424 0.11756 0.13916 0.15573 0.15976 0.16000 0.16000 0.16001 0.16007 0.16025 0.16041 0.16076 0.17433 0.19824 0.21818 0.22009 0.23389 0.23493 0.24628 0.24820 0.24946 0.25006 0.25227 0.25714 0.28024 0.29336 0.31716 0.32191 0.32446 0.32502 0.32506 0.33165 0.33224 0.33710 0.33742 0.33940 0.34258 0.34691 0.34746 0.35257 0.35261 0.36435 0.39303 0.41126 0.41181 0.41494 0.43256 0.44205 0.44326 0.45081 0.45917 0.45983 0.46144 0.46655 0.48832 0.52812 0.56049 0.88393 1.00701 RFO step: Lambda=-2.29675069D-08. 1 2 0.00105759 0.00000074 0.00000071 0.00000038 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 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 2.81512 2.69927 2.80148 2.67075 2.35160 2.37622 2.79694 2.70365 2.64518 2.59551 1.92251 1.92031 2.93524 2.91364 2.08339 2.08397 2.09106 2.08011 2.08709 2.68272 2.68859 2.67724 2.06933 2.66090 2.06231 2.67443 2.87255 2.67179 2.07080 2.07097 2.08498 2.08996 2.09130 1.91220 2.03635 2.12402 1.95819 2.19771 2.10303 2.07216 2.10764 1.82746 1.86934 1.87186 2.01788 1.96390 1.90400 1.79690 1.94977 1.92541 1.93008 1.95296 1.90729 1.93605 1.82466 1.91999 1.90064 1.94996 1.92855 2.07646 2.12082 2.08590 2.12002 1.89066 2.27249 2.11562 2.10272 2.06482 2.07806 2.09481 2.11031 2.07383 2.09435 2.11501 2.11782 2.07472 2.09064 2.09514 2.09008 2.09797 1.94258 1.94373 1.94326 1.88161 1.87889 1.87042 2.17489 1.90391 2.20437 -0.23446 1.91682 -2.32445 -3.03251 0.11432 1.60899 -2.62824 -0.55738 -0.09655 3.04868 3.01981 0.94842 -1.17678 -0.20365 -2.27504 1.88295 -0.02236 3.12139 -3.07032 0.07343 0.06458 -3.07117 3.12015 -0.01559 -0.03750 3.10781 3.13225 -0.00563 0.25533 2.34042 -1.81209 -1.79693 0.28816 2.41884 2.28254 -1.91555 0.21512 2.70329 0.70441 -1.43070 -1.55115 2.73315 0.59805 0.68264 -1.31624 2.83184 -3.13675 -0.00185 0.00273 3.13763 3.13759 -0.00902 -0.00183 3.13474 -0.00134 -3.14101 -3.13638 0.00714 -0.00041 -3.14044 -3.13693 0.00622 -0.00092 3.13979 3.13873 -0.00374 -3.06499 -0.96476 1.12174 0.07857 2.17880 -2.01789 0.00180 -3.13890 -3.14136 0.00111 -0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00004 -0.00011 -0.00006 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00009 -0.00002 -0.00006 -0.00004 0.00010 -0.00005 0.00006 -0.00001 -0.00006 0.00001 0.00008 -0.00001 0.00002 0.00000 -0.00010 0.00003 -0.00003 -0.00005 0.00005 0.00001 -0.00001 0.00005 -0.00009 0.00004 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00003 0.00001 -0.00003 -0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00008 0.00002 -0.00002 0.00015 -0.00006 -0.00019 -0.00014 -0.00019 -0.00061 -0.00071 -0.00027 -0.00034 -0.00026 -0.00024 -0.00031 -0.00023 0.00035 0.00037 0.00032 0.00034 0.00019 -0.00005 0.00023 -0.00001 0.00001 -0.00008 -0.00068 -0.00078 0.00018 0.00029 0.00018 0.00005 0.00016 0.00006 0.00009 0.00020 0.00010 -0.00066 -0.00067 -0.00069 -0.00061 -0.00062 -0.00064 -0.00062 -0.00063 -0.00065 0.00002 0.00008 0.00000 0.00006 -0.00004 -0.00010 -0.00002 -0.00008 0.00002 0.00008 -0.00004 0.00002 0.00002 0.00001 0.00008 0.00007 -0.00002 -0.00001 -0.00007 -0.00007 0.00036 0.00038 0.00037 0.00042 0.00043 0.00043 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00008 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00004 -0.00001 0.00001 -0.00007 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00008 0.00002 0.00000 -0.00003 -0.00004 0.00005 -0.00001 -0.00002 0.00004 0.00005 -0.00007 0.00001 0.00000 -0.00003 0.00000 0.00010 -0.00001 -0.00007 0.00002 -0.00007 0.00001 0.00001 -0.00004 0.00005 0.00004 -0.00003 0.00003 0.00000 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00009 -0.00006 -0.00037 -0.00044 -0.00040 0.00022 0.00016 -0.00013 -0.00021 -0.00015 -0.00023 -0.00014 -0.00021 -0.00018 -0.00027 -0.00034 -0.00031 -0.00040 0.00018 0.00020 0.00032 0.00035 0.00012 0.00006 -0.00001 -0.00007 -0.00025 -0.00015 -0.00015 -0.00006 0.00041 0.00039 0.00035 0.00041 0.00038 0.00035 0.00046 0.00044 0.00040 -0.00012 -0.00007 -0.00012 -0.00016 -0.00010 -0.00016 -0.00020 -0.00015 -0.00020 0.00005 0.00001 0.00003 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0.00037 0.00010 -0.00032 -0.00035 -0.00034 -0.00085 -0.00085 -0.00048 -0.00051 -0.00053 -0.00058 -0.00061 -0.00063 0.00053 0.00058 0.00064 0.00069 0.00032 0.00001 0.00022 -0.00009 -0.00023 -0.00024 -0.00083 -0.00083 0.00059 0.00067 0.00053 0.00046 0.00055 0.00041 0.00055 0.00064 0.00050 -0.00078 -0.00074 -0.00081 -0.00076 -0.00072 -0.00079 -0.00082 -0.00078 -0.00085 0.00007 0.00009 0.00003 0.00004 -0.00006 -0.00017 -0.00001 -0.00012 0.00000 0.00009 -0.00002 0.00007 -0.00003 0.00002 0.00008 0.00013 -0.00004 -0.00004 -0.00013 -0.00013 0.00119 0.00124 0.00124 0.00128 0.00133 0.00133 0.00006 0.00006 0.00001 0.00001 2.81512 2.69936 2.80160 2.67066 2.35153 2.37622 2.79691 2.70364 2.64521 2.59554 1.92250 1.92031 2.93517 2.91365 2.08340 2.08397 2.09108 2.08010 2.08709 2.68271 2.68857 2.67725 2.06932 2.66090 2.06232 2.67443 2.87252 2.67179 2.07080 2.07098 2.08499 2.08996 2.09132 1.91219 2.03639 2.12408 1.95819 2.19765 2.10308 2.07219 2.10758 1.82741 1.86948 1.87186 2.01786 1.96391 1.90394 1.79688 1.94986 1.92549 1.93009 1.95290 1.90722 1.93602 1.82465 1.91995 1.90064 1.95002 1.92858 2.07648 2.12076 2.08594 2.12009 1.89057 2.27250 2.11559 2.10274 2.06483 2.07805 2.09484 2.11028 2.07383 2.09434 2.11501 2.11781 2.07474 2.09064 2.09515 2.09007 2.09797 1.94260 1.94378 1.94324 1.88162 1.87885 1.87040 2.17489 1.90401 2.20429 -0.23490 1.91641 -2.32487 -3.03214 0.11442 1.60867 -2.62859 -0.55773 -0.09740 3.04783 3.01933 0.94790 -1.17730 -0.20423 -2.27565 1.88232 -0.02183 3.12197 -3.06968 0.07411 0.06490 -3.07115 3.12037 -0.01568 -0.03773 3.10757 3.13143 -0.00646 0.25592 2.34110 -1.81155 -1.79647 0.28871 2.41924 2.28309 -1.91491 0.21562 2.70251 0.70367 -1.43151 -1.55191 2.73243 0.59726 0.68182 -1.31702 2.83099 -3.13668 -0.00176 0.00276 3.13767 3.13753 -0.00919 -0.00185 3.13462 -0.00134 -3.14092 -3.13639 0.00721 -0.00043 -3.14041 -3.13685 0.00636 -0.00096 3.13975 3.13860 -0.00388 -3.06380 -0.96351 1.12298 0.07985 2.18014 -2.01656 0.00186 -3.13885 -3.14136 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.005516 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.153009e-08 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 7 11 9 18 11 18 8 10 11 18 31 32 8 9 19 20 21 22 23 12 13 14 24 15 25 16 17 16 26 27 28 29 30 1.4897 1.4284 1.4825 1.4133 1.2444 1.2574 1.4801 1.4307 1.3998 1.3735 1.0173 1.0162 1.5533 1.5418 1.1025 1.1028 1.1065 1.1007 1.1044 1.4196 1.4227 1.4167 1.095 1.4081 1.0913 1.4152 1.5201 1.4139 1.0958 1.0959 1.1033 1.106 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 8 8 10 18 18 31 1 1 1 8 8 9 5 5 5 7 7 20 2 2 2 7 7 22 5 5 12 1 1 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 14 14 14 28 28 29 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 11 18 10 11 11 31 32 32 8 9 19 9 19 19 7 20 21 20 21 21 7 22 23 22 23 23 12 13 13 3 5 5 14 24 24 15 25 25 16 17 17 16 26 26 15 27 27 28 29 30 29 30 30 4 6 6 109.5608 116.6741 121.6977 112.1959 125.9195 120.4948 118.7261 120.7591 104.706 107.1054 107.2497 115.6158 112.5231 109.0913 102.9548 111.7137 110.3178 110.5852 111.8966 109.2799 110.9278 104.5456 110.0074 108.8986 111.7247 110.4978 118.9725 121.5142 119.5132 121.4684 108.3267 130.2041 121.2163 120.4771 118.3055 119.0639 120.0238 120.9117 118.8215 119.9974 121.181 121.3424 118.8728 119.7847 120.0425 119.7528 120.2047 111.3017 111.3677 111.3406 107.8086 107.6526 107.1674 124.6123 109.0862 126.3011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 18 18 18 9 9 10 10 10 11 11 11 8 8 11 11 8 8 10 10 31 31 32 32 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 5 5 13 13 5 5 12 12 10 10 24 24 10 10 25 25 12 12 17 17 12 12 12 16 16 16 13 13 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 7 7 7 11 11 9 9 9 18 18 8 8 8 8 8 8 10 10 10 10 11 11 11 11 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 8 9 19 3 5 7 22 23 4 6 7 20 21 7 20 21 12 13 12 13 1 3 1 3 2 4 2 4 5 20 21 5 20 21 5 20 21 2 22 23 2 22 23 2 22 23 14 24 14 24 15 25 15 25 16 17 16 17 16 26 16 26 15 27 15 27 28 29 30 28 29 30 14 27 14 -13.4338 109.8258 -133.181 -173.7498 6.5501 92.1884 -150.5871 -31.9358 -5.5319 174.6763 173.0221 54.3403 -67.4243 -11.6684 -130.3503 107.8851 -1.2811 178.8425 -175.9165 4.2071 3.7001 -175.9649 178.7716 -0.8935 -2.1484 178.0642 179.4649 -0.3225 14.6292 134.0962 -103.8251 -102.9565 16.5105 138.5892 130.7798 -109.7531 12.3256 154.8872 40.3597 -81.9728 -88.8743 156.5982 34.2657 39.1125 -75.415 162.2525 -179.7225 -0.1062 0.1564 179.7727 179.7708 -0.5169 -0.1049 179.6074 -0.0767 -179.9667 -179.7011 0.409 -0.0232 -179.9337 -179.7329 0.3566 -0.0527 179.8968 179.8359 -0.2146 -175.611 -55.2764 64.271 4.5017 124.8363 -115.6163 0.1034 -179.8459 -179.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:17,15,16,13,12,8,9,14,10,7,18,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NNCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s2s7;s5;s1s3s5;s10;s10;s12;s13;s14s15;s14;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591740 0.000000 2.258054 5.707920 0.000000 4.533404 2.299897 6.194741 0.000000 2.280642 4.560601 2.383175 4.296245 0.000000 5.633500 2.254514 7.698796 2.329570 6.112171 0.000000 1.462440 2.435622 3.492683 3.181992 2.379544 4.266271 0.000000 2.392390 3.372292 3.574937 2.971688 1.490401 4.686146 1.543237 0.000000 2.382599 1.452238 4.354171 2.725821 3.440581 3.600236 1.533103 2.593092 0.000000 3.667520 5.790917 3.064063 5.078148 1.430314 7.119256 3.762796 2.560783 4.722050 0.000000 1.401102 4.653777 1.201054 5.039124 1.411633 6.555800 2.365360 2.394800 3.357776 2.535713 0.000000 4.706565 6.089042 4.450404 4.852206 2.451697 7.002772 4.406076 2.926932 5.260621 1.405669 3.786068 0.000000 4.328912 6.954685 2.920928 6.414271 2.455074 8.442970 4.810258 3.838005 5.751167 1.408433 2.966331 2.444712 0.000000 6.013237 7.451385 5.416701 6.058012 3.733184 8.251464 5.803313 4.330541 6.623885 2.426123 4.959391 1.403786 2.813055 0.000000 5.713366 8.157486 4.250490 7.349076 3.723044 9.484539 6.101789 4.975129 7.005599 2.414660 4.359196 2.800525 1.393782 2.422183 0.000000 6.435909 8.383985 5.336549 7.209030 4.228345 9.412181 6.527683 5.183575 7.389604 2.798033 5.190651 2.431512 2.430177 1.402427 1.397693 0.000000 7.195399 8.101153 6.840944 6.376688 4.952643 8.524486 6.754444 5.220662 7.479486 3.791240 6.274930 2.501272 4.307588 1.494554 3.796469 2.517064 0.000000 4.479783 1.391416 6.437091 1.214379 4.825349 1.382403 3.113096 3.454420 2.415725 5.835082 5.294693 5.803586 7.132462 7.085634 8.190631 8.182131 7.493755 0.000000 2.055308 2.541733 4.148812 3.570885 3.169406 4.122900 1.111470 2.232297 2.198225 4.513086 3.099125 5.084400 5.558480 6.473600 6.837777 7.237574 7.354496 3.247951 0.000000 3.211833 3.270308 4.322146 2.217873 2.166369 4.303746 2.223101 1.118182 2.645839 2.867163 3.191758 2.851976 4.207912 4.187781 5.188506 5.192195 4.879516 3.014322 2.994359 0.000000 3.119405 3.867182 4.243914 3.285157 2.150168 4.786913 2.213142 1.110974 3.412907 2.909965 3.120596 2.986857 4.208943 4.315874 5.218579 5.273166 5.047106 3.753549 2.401368 1.793958 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0.81405 0.76805 0.27937 0.81798 0.92659 0.83760 -0.08171 -0.12341 0.14626 1.17442 0.81428 0.79714 0.12272 0.81881 0.87375 0.81897 0.09455 0.12941 0.12796 1.17426 0.81398 0.74301 0.56803 0.93191 0.89853 0.82982 0.12002 0.17485 0.26399 1.17429 0.81408 0.74778 0.56108 0.90387 0.94245 0.80322 0.02313 0.17958 0.22339 1.17439 0.81396 0.75904 0.36858 0.91705 0.89457 0.77983 -0.24860 -0.10565 0.14589 1.17439 0.81407 0.75598 0.51907 0.92906 0.91181 0.77870 0.06326 0.04480 0.22518 1.17435 0.81406 0.75085 0.53884 0.92688 0.90647 0.80273 0.19077 0.13919 0.22793 1.17416 0.81428 0.72413 0.72729 0.93577 0.88941 0.92498 0.25660 0.15936 0.22299 1.17448 0.81437 0.80439 0.11489 0.87375 0.81947 0.79974 0.05756 0.11790 0.12836 0.51101 0.22946 0.50050 0.20459 0.51204 0.24884 0.50737 0.23317 0.51017 0.25068 0.52101 0.22274 0.50660 0.19438 0.51850 0.25319 0.52065 0.23973 0.51361 0.25915 0.51087 0.25756 0.51083 0.25832 0.49142 0.17053 0.49217 0.17213 -3.9438 -4.8747 -2.2985 6.6783 -75.5774 -115.2740 -104.3598 4.9975 5.0171 0.3682 22.8264 -16.8703 -5.9561 4.9975 5.0171 0.3682 -162.9221 -72.2297 -3.6193 -35.2696 -68.7890 -20.1130 -35.9004 -2.4218 -25.5949 -9.6551 -4402.6829 -1922.7191 -329.0443 315.7228 96.5923 52.1859 -217.7378 -189.6492 -202.8800 -1004.3907 -974.5347 -351.7506 57.0198 -15.1874 6.5823 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 0 236.13939999999985 AuxInfo=1/0/N:17,15,16,13,12,8,9,14,10,7,18,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NNCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s2s7;s5;s1s3s5;s10;s10;s12;s13;s14s15;s14;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716526 0.000000 2.333388 5.798750 0.000000 4.741088 2.365902 6.228236 0.000000 2.292822 4.498163 2.399320 4.305912 0.000000 5.850861 2.270100 7.821604 2.347889 6.114456 0.000000 1.489695 2.491562 3.563544 3.452398 2.373611 4.463511 0.000000 2.409693 3.365451 3.606862 3.227217 1.480079 4.804082 1.553263 0.000000 2.438766 1.482482 4.386775 2.810331 3.379888 3.640615 1.541830 2.619281 0.000000 3.680899 5.676017 3.049536 4.969089 1.430709 7.020537 3.753371 2.542214 4.643173 0.000000 1.428394 4.686747 1.244415 5.090989 1.399767 6.647747 2.384188 2.390671 3.345431 2.521109 0.000000 4.718893 5.938212 4.450400 4.747309 2.455599 6.847371 4.386063 2.896241 5.197783 1.419636 3.778495 0.000000 4.387949 6.863357 2.926058 6.235809 2.489798 8.331313 4.841203 3.850442 5.680110 1.422739 2.997845 2.455511 0.000000 6.055429 7.277495 5.448849 5.860868 3.764649 8.015953 5.799320 4.311997 6.560225 2.471285 4.987083 1.416736 2.854890 0.000000 5.782221 8.033527 4.274357 7.103447 3.762126 9.300185 6.131652 4.981684 6.931041 2.439934 4.403286 2.806118 1.408086 2.450596 0.000000 6.494823 8.222871 5.367336 6.954095 4.265149 9.172754 6.541163 5.176949 7.316126 2.834876 5.229582 2.437878 2.460231 1.415248 1.413851 0.000000 7.241604 7.905510 6.893559 6.197141 4.997709 8.239816 6.747972 5.206876 7.431856 3.858274 6.315062 2.543855 4.374906 1.520088 3.852431 2.557585 0.000000 4.666430 1.413301 6.514888 1.257443 4.809029 1.373485 3.305169 3.583486 2.465015 5.727451 5.352469 5.667178 7.003747 6.885578 8.005272 7.965162 7.277679 0.000000 2.099691 2.584278 4.299224 3.929892 3.218781 4.418162 1.102482 2.222615 2.169021 4.559997 3.182151 5.082110 5.676051 6.491678 6.948313 7.304417 7.339435 3.509883 0.000000 3.254354 3.144718 4.377694 2.302143 2.148143 4.197072 2.198476 1.102789 2.654428 2.836554 3.207824 2.807079 4.197135 4.143426 5.166326 5.156221 4.841887 2.950898 2.898074 0.000000 3.054857 3.945337 4.198222 3.806533 2.133640 5.130132 2.217885 1.106541 3.472503 2.903866 3.051148 2.981756 4.224357 4.319975 5.234323 5.284469 5.059635 4.087482 2.398325 1.801780 0.000000 2.512241 2.056470 4.470786 3.800025 4.042621 4.274624 2.165245 3.511089 1.100747 5.368519 3.628027 6.098637 6.244680 7.457157 7.560462 8.096126 8.420311 3.286740 2.593528 3.704757 4.334102 0.000000 2.894522 2.130242 4.341424 2.492120 3.246432 3.880362 2.204008 2.741333 1.104442 4.298178 3.380694 4.813417 5.267219 6.084021 6.431361 6.788761 6.960089 2.582922 3.084802 2.475467 3.760886 1.811863 0.000000 4.726398 5.313705 4.981481 3.994611 2.685765 5.981954 4.059005 2.516234 4.818300 2.188928 4.084009 1.095040 3.452684 2.162752 3.901061 3.422420 2.718898 4.898357 4.635557 2.205834 2.453440 5.817080 4.521599 0.000000 4.110951 7.013281 2.188357 6.704224 2.730521 8.700942 4.883100 4.205839 5.697750 2.183798 2.686802 3.445681 1.091327 3.946208 2.180032 3.450856 5.466211 7.348748 5.720141 4.700952 4.671828 6.079927 5.341056 4.358303 0.000000 6.484844 8.957086 4.683062 8.101253 4.646800 10.306498 7.001996 5.958157 7.778681 3.429629 5.064313 3.901939 2.161867 3.441972 1.095822 2.176932 4.732335 8.990657 7.829855 6.189148 6.236510 8.319438 7.261409 4.996879 2.497970 0.000000 7.586205 9.254056 6.373583 7.864946 5.361054 10.098560 7.629001 6.244310 8.378575 3.930767 6.305163 3.433436 3.449415 2.177920 2.181521 1.095913 2.768218 8.924136 8.382887 6.171633 6.308899 9.167900 7.814933 4.327868 4.352238 2.509540 0.000000 8.179402 8.956356 7.613481 7.196033 5.901196 9.272313 7.774230 6.242746 8.440035 4.648101 7.159574 3.462656 4.892340 2.178656 4.071142 2.661374 1.103326 8.312568 8.397192 5.889920 6.119540 9.407028 7.912196 3.789291 5.964747 4.759488 2.411242 0.000000 7.329676 7.491819 7.218863 5.565508 5.167897 7.596465 6.671548 5.174536 7.153916 4.192291 6.528832 2.837360 4.884325 2.181487 4.518492 3.317332 1.105960 6.707240 7.286196 4.589912 5.132348 8.182554 6.613033 2.720900 5.955823 5.434230 3.580293 1.785179 0.000000 7.391695 8.006490 7.218192 6.410323 5.237205 8.262227 6.820225 5.270392 7.640289 4.233516 6.566284 2.897019 4.883509 2.181687 4.479589 3.264922 1.106670 7.389949 7.259316 4.998806 4.892509 8.648664 7.313809 2.833631 5.953326 5.376948 3.494720 1.783979 1.780559 0.000000 6.044127 2.396598 8.164359 3.241932 6.642497 1.017348 4.722171 5.322984 3.873217 7.673530 7.013017 7.611703 8.967306 8.839782 10.015597 9.970268 9.126011 2.083176 4.501302 4.879665 5.613821 4.288760 4.316212 6.766551 9.252187 11.005460 10.928911 10.177109 8.531494 9.106642 0.000000 6.679793 3.218584 8.541598 2.609200 6.679697 1.016183 5.261916 5.372205 4.499376 7.434215 7.357167 7.081202 8.764071 8.134790 9.620518 9.353439 8.179110 2.064148 5.258784 4.629472 5.634747 5.206483 4.588236 6.157624 9.230514 10.648131 10.213832 9.174696 7.440326 8.192096 1.767787 0.000000 0.6089799 0.2394416 0.1789640 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= 203 203 203 203 203 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 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 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= 9316 NPrTT= 48006 LenC2= 8193 LenP2D= 26682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.63D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -874.611562482221 -874.475623846666 0.135938635556 -874.884206927764 -0.408583081099 -874.954060137101 -0.069853209337 -875.009537277329 -0.055477140229 -875.013719216089 -0.004181938759 -875.014215270117 -0.000496054028 -875.014244271377 -0.000029001260 -875.014249076927 -0.000004805549 -875.014167101911 0.000081975016 -875.014167217484 -0.000000115573 -875.014167552946 -0.000000335462 -875.014167740973 -0.000000188027 -875.014167757617 -0.000000016645 -875.014167758232 -0.000000000615 -875.014167758266 -0.000000000034 -875.014167758293 -0.000000000027 -875.014167758 17 8.717585933513e+02 -4.643896656718e+03 1.597828257368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55159804e+00 -1.91786654e+00 -9.04298381e-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 8 8 8 8 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 -0.006429940 0.010259394 -0.000446604 -0.018996113 0.000230705 -0.002879033 0.040014276 0.049086550 0.028743720 0.050487997 -0.035252269 0.010461015 -0.008781124 0.000316098 -0.001704005 0.001940254 -0.004248065 0.005354500 -0.002869827 0.003099821 0.001731113 0.013802588 -0.011862780 -0.000885026 -0.009530233 0.008071747 0.003141620 -0.017988605 0.009990365 -0.000611023 -0.019801400 -0.047242951 -0.024322470 0.000331929 0.002388336 0.000836909 0.001625847 0.011496591 0.004455324 0.002840102 -0.004555397 -0.000855477 0.007190838 0.006368054 0.003934198 0.003852778 -0.002269730 0.000121980 0.002100599 -0.011615691 -0.003510450 -0.051617180 0.019238107 -0.017531997 -0.001412740 -0.007303757 0.004844594 -0.000281725 0.010099077 -0.003769028 0.000317330 0.001302548 0.002451075 0.009479960 -0.001297569 -0.002036000 0.003446897 0.001529174 -0.000543923 -0.004672999 -0.002858250 -0.002272049 -0.001562413 -0.001610845 -0.000942540 0.002047823 0.002253299 0.001265987 0.005360056 -0.003469688 -0.000008980 0.003873503 0.000565094 0.001160992 -0.002964642 -0.003188237 0.001297431 -0.001291145 -0.001354827 -0.004484996 -0.004432409 0.008014890 -0.000171890 0.003919718 -0.006179794 -0.002824969 0.051617180 0.013680442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.027341370460 -875.027364303237 -0.000022932777 -875.027363879338 0.000000423899 -875.027364463199 -0.000000583861 -875.027364472821 -0.000000009622 -875.027364477190 -0.000000004369 -875.027364477567 -0.000000000377 -875.027364477573 -0.000000000007 -875.027364477543 0.000000000031 -875.027364478 9 8.709838362427e+02 -4.624028272534e+03 1.588368375537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 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 -18.819845 -18.807119 -18.766757 -18.752727 -14.058263 -14.047708 -10.070350 -10.048880 -9.985625 -9.973136 -9.955812 -9.955414 -9.915948 -9.903177 -9.902081 -9.896746 -9.895390 -9.892125 -1.026319 -1.018610 -0.947417 -0.942307 -0.881995 -0.859618 -0.774493 -0.733533 -0.700997 -0.681195 -0.662855 -0.620922 -0.599087 -0.583945 -0.558975 -0.535925 -0.527471 -0.505324 -0.490351 -0.476918 -0.458788 -0.449203 -0.436562 -0.427372 -0.413643 -0.406432 -0.403416 -0.391588 -0.379925 -0.374443 -0.371016 -0.370934 -0.368363 -0.359828 -0.338282 -0.325669 -0.320683 -0.315236 -0.308525 -0.298593 -0.278592 -0.262851 -0.258215 -0.250977 -0.246996 -0.231495 -0.216740 -0.192942 -0.041817 -0.034349 -0.027910 -0.004194 0.006092 0.041133 0.067042 0.076931 0.085339 0.094058 0.095933 0.100878 0.103882 0.108685 0.114000 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22.389618 22.460799 22.561426 22.566255 22.577852 22.609696 22.631264 22.664621 22.715086 22.792309 31.419626 31.512626 41.482722 41.500198 41.512769 41.553896 29.116411 29.115865 29.117667 29.117104 22.045098 22.046055 15.960516 15.958109 15.958179 15.957976 15.956418 15.957013 15.956176 15.953463 15.955645 15.955016 15.954251 15.955983 2.408610 2.337742 2.737132 2.734293 2.097641 2.082654 1.541118 1.741487 1.571043 1.640745 1.686984 1.536470 1.726156 1.725462 1.679853 1.514719 1.451970 1.729856 1.484143 1.417834 1.359718 1.505100 1.308021 1.483600 1.744660 1.746438 1.697149 1.531126 1.303751 1.523923 1.228493 1.793779 1.695487 1.501356 1.194949 2.138653 1.176101 1.624085 1.873374 1.433760 2.246705 1.625804 2.010835 2.355012 2.322531 2.440933 1.187386 1.556333 1.809224 1.415270 2.398592 2.167239 2.129099 1.696590 1.782362 1.624757 1.473840 1.408538 1.396376 1.345293 1.700428 1.633781 2.433306 1.421738 1.890890 1.578710 1.182758 1.374360 1.364864 1.323978 1.685070 1.207498 1.294879 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57.383511 80.074255 80.072019 105.847371 105.848342 105.847611 105.841171 8.709838362427D+02 PT3631.500S Thu Nov 9 10:49:57 2017 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 O O O O 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 -0.244961 -0.263973 -0.205071 -0.257692 -0.316934 -0.611166 -0.068653 -0.411851 -0.354684 0.440841 0.228001 -0.518402 -0.372866 0.500933 -0.216335 -0.472068 -0.828978 0.295084 0.259526 0.294906 0.239120 0.259462 0.239149 0.256252 0.299014 0.228316 0.239622 0.227239 0.231566 0.230852 0.338048 0.335702 0.00000 -14.04771 -10.07035 -10.04888 -9.98563 -9.97314 -9.95581 -9.95541 -9.91595 -9.90318 -9.90208 -9.89675 -9.89539 -9.89213 -1.02632 -1.01861 -0.94742 -0.94231 -0.88199 -0.85962 -0.77449 -0.73353 -0.70100 -0.68120 -0.66286 -0.62092 -0.59909 -0.58395 -0.55897 -0.53592 -0.52747 -0.50532 -0.49035 -0.47692 -0.45879 -0.44920 -0.43656 -0.42737 -0.41364 -0.40643 -0.40342 -0.39159 -0.37993 -0.37444 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197 198 199 200 201 202 203 204 205 206 207 208 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 -18.81985 -18.80712 -18.76676 -18.75273 -14.05826 -14.04771 -10.07035 -10.04888 -9.98563 -9.97314 -9.95581 -9.95541 -9.91595 -9.90318 -9.90208 -9.89675 -9.89539 -9.89213 -1.02632 -1.01861 -0.94742 -0.94231 -0.88199 -0.85962 -0.77449 -0.73353 -0.70100 -0.68120 -0.66286 -0.62092 -0.59909 -0.58395 -0.55897 -0.53592 -0.52747 -0.50532 -0.49035 -0.47692 -0.45879 -0.44920 -0.43656 -0.42737 -0.41364 -0.40643 -0.40342 -0.39159 -0.37993 -0.37444 -0.37102 -0.37093 -0.36836 -0.35983 -0.33828 -0.32567 -0.32068 -0.31524 -0.30852 -0.29859 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 1.13246 0.85920 0.95683 0.90913 1.03998 1.11156 1.24597 0.24811 0.33104 0.42009 1.13237 0.85936 0.94872 0.88326 1.18286 0.99342 1.24685 0.40092 0.18363 0.45397 1.13252 0.85916 0.97679 0.85136 1.20133 1.12527 1.05619 0.37610 0.30861 0.35068 1.13251 0.85921 0.97197 0.85358 1.06569 1.23630 1.08436 0.27548 0.41702 0.39529 1.15912 0.83110 0.81605 0.72091 0.98484 0.98765 1.12706 0.18267 0.14074 0.33504 1.15906 0.83139 0.82304 0.71339 0.99710 0.99459 1.16713 0.22659 0.21605 0.48514 1.17446 0.81396 0.74804 0.57471 0.89242 0.73389 0.91800 0.02699 0.04429 0.14340 1.17427 0.81418 0.73143 0.67807 0.79757 0.93671 0.92027 0.05015 0.15023 0.17916 1.17443 0.81410 0.75128 0.63140 0.82720 0.87158 0.88545 0.11522 0.13798 0.12444 1.17439 0.81409 0.76607 0.29474 0.81464 0.90619 0.85122 -0.07507 -0.08382 0.10660 1.17450 0.81428 0.79736 0.14637 0.80687 0.85678 0.81083 0.09296 0.13268 0.12648 1.17430 0.81400 0.74275 0.58393 0.92045 0.88496 0.83543 0.11737 0.15986 0.26004 1.17433 0.81409 0.74894 0.56834 0.88880 0.93224 0.81097 0.03574 0.18130 0.20969 1.17443 0.81399 0.75728 0.39865 0.90075 0.87425 0.79414 -0.21043 -0.07813 0.10351 1.17442 0.81410 0.75571 0.52924 0.91332 0.89138 0.79854 0.07510 0.04637 0.21359 1.17438 0.81408 0.75080 0.55320 0.91302 0.89149 0.81121 0.18597 0.14699 0.20874 1.17419 0.81430 0.72303 0.73499 0.93220 0.88018 0.91846 0.25259 0.16427 0.22127 1.17457 0.81441 0.80493 0.13071 0.85919 0.80674 0.78851 0.06238 0.10750 0.13976 0.51438 0.23228 0.50560 0.19253 0.51370 0.24337 0.51097 0.22897 0.50807 0.24764 0.51823 0.23634 0.50671 0.19297 0.51584 0.25886 0.51640 0.25063 0.51117 0.26394 0.50822 0.25977 0.50796 0.26210 0.48580 0.17067 0.48657 0.16722 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 O O O O 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 -0.254380 -0.285354 -0.238020 -0.291411 -0.285187 -0.613473 -0.070166 -0.432024 -0.333086 0.430938 0.240887 -0.493087 -0.364423 0.471560 -0.211784 -0.449887 -0.815471 0.311316 0.253334 0.301866 0.242936 0.260054 0.244287 0.245426 0.300318 0.225301 0.232970 0.224883 0.232005 0.229937 0.343526 0.346208 0.00000 -1.54730713e+00 -2.01233804e+00 -1.21650929e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9329 -5.1149 -3.0921 7.1547 -76.7062 -115.9435 -103.9439 4.7734 6.3080 2.2345 22.1583 -17.0790 -5.0794 4.7734 6.3080 2.2345 -153.0798 -90.3458 -12.7594 -45.9578 -75.1727 -16.8744 -30.7625 -0.1128 -31.6181 -11.1809 -4308.3256 -2073.6156 -357.8874 281.9522 110.3840 75.9117 -189.3434 -164.5378 -179.1787 -963.3388 -925.5644 -390.9718 64.0503 -12.0938 1.3196 0 -875.0273645 5.242E-9 1.376E-5 16.4741896,-12.697791,-3.7763986,3.5489101,4.6898271,1.661268 C01 [X(C12H14N2O4)] -1.5473071 -2.012338 -1.2165093 @ -0.000015652 -0.000028115 -0.000010138 -0.000000573 -0.000030525 -0.000027230 -0.000009022 -0.000039643 -0.000000816 -0.000001990 0.000002416 0.000001739 -0.000013655 -0.000026752 -0.000005370 -0.000007371 -0.000010687 0.000003860 0.000009090 0.000012129 0.000006426 0.000004206 0.000015228 0.000018304 0.000015518 0.000020566 0.000030085 -0.000002180 0.000002810 0.000001892 0.000052979 0.000071881 -0.000001025 -0.000005301 0.000001525 0.000003454 -0.000012022 -0.000006463 -0.000000262 0.000005707 -0.000007144 -0.000000662 0.000001691 0.000006211 -0.000001625 -0.000001724 0.000003980 -0.000011033 -0.000005475 0.000004667 0.000006755 -0.000000875 0.000031576 0.000001637 -0.000003082 -0.000000974 -0.000001642 -0.000001474 -0.000007349 -0.000000473 -0.000010940 -0.000002911 -0.000003220 0.000002628 0.000000875 0.000002706 0.000001272 -0.000002512 -0.000001818 0.000001409 -0.000002251 0.000000284 0.000002982 0.000004377 -0.000001125 0.000000516 -0.000002509 -0.000002190 0.000000020 -0.000003139 -0.000000858 -0.000001694 -0.000003414 0.000001720 -0.000004215 0.000000232 -0.000008285 0.000004845 0.000000258 -0.000004724 -0.000001520 -0.000003931 0.000008896 -0.000004096 -0.000000413 -0.000005260 236.13939999999985 AuxInfo=1/0/N:17,15,16,13,12,8,9,14,10,7,18,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NNCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s2s7;s5;s1s3s5;s10;s10;s12;s13;s14s15;s14;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000207146 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:17,15,16,13,12,8,9,14,10,7,18,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NNCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s2s7;s5;s1s3s5;s10;s10;s12;s13;s14s15;s14;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28424.inp" -scrdir="/scratch/" chk=000207146-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 000207146 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000127 0.000033 0.165271 0.030623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.046955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.6487187472 208 488 208 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 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 0 236.13939999999985 AuxInfo=1/0/N:17,15,16,13,12,8,9,14,10,7,18,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NNCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s2s7;s5;s1s3s5;s10;s10;s12;s13;s14s15;s14;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716525 0.000000 2.333388 5.798749 0.000000 4.741087 2.365902 6.228236 0.000000 2.292822 4.498162 2.399320 4.305912 0.000000 5.850860 2.270101 7.821604 2.347889 6.114456 0.000000 1.489695 2.491561 3.563544 3.452399 2.373611 4.463511 0.000000 2.409693 3.365450 3.606861 3.227218 1.480078 4.804083 1.553263 0.000000 2.438765 1.482482 4.386775 2.810331 3.379888 3.640615 1.541830 2.619281 0.000000 3.680899 5.676016 3.049535 4.969089 1.430709 7.020537 3.753370 2.542214 4.643172 0.000000 1.428394 4.686746 1.244414 5.090989 1.399768 6.647746 2.384188 2.390671 3.345430 2.521109 0.000000 4.718893 5.938213 4.450399 4.747310 2.455600 6.847371 4.386063 2.896241 5.197784 1.419636 3.778496 0.000000 4.387949 6.863356 2.926057 6.235809 2.489798 8.331313 4.841202 3.850442 5.680110 1.422740 2.997845 2.455511 0.000000 6.055429 7.277495 5.448849 5.860869 3.764649 8.015954 5.799320 4.311997 6.560225 2.471286 4.987084 1.416736 2.854891 0.000000 5.782221 8.033527 4.274357 7.103448 3.762127 9.300185 6.131652 4.981684 6.931041 2.439934 4.403286 2.806118 1.408086 2.450597 0.000000 6.494823 8.222870 5.367336 6.954095 4.265150 9.172754 6.541162 5.176948 7.316126 2.834876 5.229582 2.437878 2.460232 1.415248 1.413851 0.000000 7.241604 7.905509 6.893559 6.197141 4.997709 8.239816 6.747972 5.206876 7.431856 3.858274 6.315062 2.543855 4.374906 1.520087 3.852432 2.557585 0.000000 4.666430 1.413301 6.514888 1.257443 4.809029 1.373485 3.305169 3.583487 2.465016 5.727451 5.352469 5.667179 7.003746 6.885578 8.005272 7.965161 7.277679 0.000000 2.099690 2.584278 4.299224 3.929892 3.218781 4.418163 1.102481 2.222615 2.169021 4.559997 3.182151 5.082110 5.676050 6.491678 6.948313 7.304417 7.339435 3.509883 0.000000 3.254354 3.144718 4.377694 2.302144 2.148142 4.197073 2.198476 1.102789 2.654429 2.836553 3.207824 2.807079 4.197135 4.143426 5.166326 5.156220 4.841887 2.950898 2.898074 0.000000 3.054856 3.945337 4.198221 3.806534 2.133640 5.130132 2.217885 1.106541 3.472503 2.903866 3.051148 2.981757 4.224356 4.319976 5.234323 5.284469 5.059636 4.087483 2.398325 1.801780 0.000000 2.512240 2.056470 4.470785 3.800025 4.042620 4.274624 2.165245 3.511089 1.100746 5.368519 3.628027 6.098637 6.244679 7.457158 7.560461 8.096125 8.420311 3.286740 2.593528 3.704757 4.334101 0.000000 2.894522 2.130241 4.341424 2.492119 3.246432 3.880362 2.204009 2.741334 1.104442 4.298178 3.380694 4.813417 5.267219 6.084021 6.431362 6.788761 6.960089 2.582922 3.084802 2.475467 3.760886 1.811864 0.000000 4.726398 5.313705 4.981481 3.994612 2.685765 5.981954 4.059005 2.516233 4.818300 2.188928 4.084009 1.095040 3.452684 2.162752 3.901061 3.422419 2.718898 4.898358 4.635556 2.205834 2.453441 5.817079 4.521599 0.000000 4.110951 7.013281 2.188356 6.704225 2.730522 8.700943 4.883101 4.205839 5.697750 2.183798 2.686802 3.445681 1.091327 3.946209 2.180032 3.450856 5.466211 7.348749 5.720141 4.700952 4.671828 6.079927 5.341057 4.358303 0.000000 6.484844 8.957085 4.683061 8.101253 4.646800 10.306498 7.001996 5.958157 7.778680 3.429630 5.064313 3.901939 2.161867 3.441972 1.095822 2.176933 4.732336 8.990657 7.829855 6.189148 6.236510 8.319438 7.261409 4.996879 2.497970 0.000000 7.586206 9.254056 6.373583 7.864947 5.361055 10.098561 7.629002 6.244310 8.378575 3.930768 6.305164 3.433436 3.449416 2.177920 2.181522 1.095914 2.768218 8.924136 8.382887 6.171633 6.308899 9.167900 7.814934 4.327868 4.352239 2.509541 0.000000 8.179402 8.956355 7.613480 7.196033 5.901196 9.272313 7.774230 6.242745 8.440034 4.648101 7.159574 3.462655 4.892341 2.178655 4.071142 2.661374 1.103325 8.312568 8.397192 5.889920 6.119540 9.407028 7.912196 3.789291 5.964747 4.759488 2.411242 0.000000 7.329675 7.491818 7.218862 5.565508 5.167897 7.596465 6.671547 5.174535 7.153915 4.192290 6.528832 2.837359 4.884325 2.181486 4.518492 3.317332 1.105960 6.707239 7.286196 4.589911 5.132348 8.182554 6.613033 2.720899 5.955823 5.434231 3.580293 1.785179 0.000000 7.391694 8.006489 7.218192 6.410323 5.237205 8.262227 6.820225 5.270392 7.640288 4.233517 6.566285 2.897019 4.883510 2.181687 4.479590 3.264923 1.106671 7.389949 7.259316 4.998805 4.892510 8.648663 7.313809 2.833631 5.953326 5.376949 3.494721 1.783979 1.780558 0.000000 6.044126 2.396598 8.164359 3.241931 6.642496 1.017348 4.722171 5.322984 3.873217 7.673530 7.013017 7.611703 8.967306 8.839782 10.015597 9.970267 9.126011 2.083176 4.501302 4.879665 5.613821 4.288761 4.316212 6.766550 9.252187 11.005460 10.928911 10.177108 8.531493 9.106642 0.000000 6.679793 3.218585 8.541598 2.609200 6.679697 1.016183 5.261917 5.372206 4.499377 7.434215 7.357167 7.081203 8.764072 8.134791 9.620519 9.353439 8.179110 2.064149 5.258784 4.629473 5.634747 5.206483 4.588237 6.157624 9.230515 10.648131 10.213833 9.174696 7.440326 8.192096 1.767786 0.000000 C12H14N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:17,15,16,13,12,8,9,14,10,7,18,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32OOO1O1NNCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s2s7;s5;s1s3s5;s10;s10;s12;s13;s14s15;s14;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6089799 0.2394416 0.1789640 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= 9316 NPrTT= 48006 LenC2= 8193 LenP2D= 26682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.63D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -874.625903031101 -874.384847598479 0.241055432621 -874.877767425804 -0.492919827324 -874.970471623679 -0.092704197875 -875.016530192537 -0.046058568857 -875.026443965502 -0.009913772965 -875.027237074521 -0.000793109019 -875.027265364904 -0.000028290383 -875.027272264228 -0.000006899324 -875.027386144489 -0.000113880261 -875.027385426022 0.000000718468 -875.027386549500 -0.000001123478 -875.027386573109 -0.000000023610 -875.027386595046 -0.000000021937 -875.027386596295 -0.000000001248 -875.027386596393 -0.000000000099 -875.027386596393 0.000000000000 -875.027386596404 -0.000000000011 -875.027386596 18 8.709837845016e+02 -4.624028090337e+03 1.588368200492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811817. 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= 21736 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= 9.47D-15 1.01D-09 XBig12= 3.17D+02 9.40D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 1.12D+02 2.31D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 5.39D-01 7.89D-02. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 3.58D-04 1.74D-03. 75 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 4.91D-08 2.92D-05. 11 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 2.75D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 8.87D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.136 7.255 175.931 -19.906 11.266 88.773 338.498 15.580 339.946 -55.931 29.654 148.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2031.900S Thu Nov 9 11:02:35 2017 -18.81986 -18.80714 -18.76675 -18.75273 -14.05827 -14.04771 -10.07035 -10.04890 -9.98563 -9.97314 -9.95581 -9.95541 -9.91594 -9.90317 -9.90208 -9.89674 -9.89538 -9.89213 -1.02632 -1.01862 -0.94742 -0.94231 -0.88200 -0.85962 -0.77449 -0.73353 -0.70100 -0.68120 -0.66286 -0.62092 -0.59909 -0.58395 -0.55898 -0.53593 -0.52747 -0.50533 -0.49035 -0.47692 -0.45879 -0.44921 -0.43656 -0.42737 -0.41365 -0.40643 -0.40342 -0.39159 -0.37993 -0.37444 -0.37102 -0.37093 -0.36836 -0.35983 -0.33828 -0.32567 -0.32068 -0.31524 -0.30853 -0.29859 -0.27860 -0.26285 -0.25821 -0.25098 -0.24700 -0.23150 -0.21674 -0.19295 -0.04182 -0.03436 -0.02791 -0.00422 0.00608 0.04112 0.06701 0.07692 0.08534 0.09405 0.09592 0.10087 0.10388 0.10868 0.11399 0.12163 0.13311 0.13661 0.14584 0.14871 0.15936 0.16339 0.17412 0.18009 0.18447 0.19377 0.20523 0.21919 0.22367 0.23344 0.23557 0.24814 0.25279 0.25457 0.26100 0.26793 0.27607 0.28014 0.29006 0.29843 0.30553 0.30978 0.31277 0.32433 0.33267 0.34668 0.35103 0.36018 0.36360 0.37141 0.37545 0.37776 0.39099 0.39728 0.40614 0.40716 0.41315 0.41681 0.42535 0.43300 0.43660 0.45432 0.45581 0.47973 0.48904 0.49199 0.50007 0.51430 0.53350 0.54129 0.56719 0.56992 0.59428 0.62766 0.62950 0.64608 0.68112 0.69143 0.70151 0.71686 0.73575 0.73791 0.75934 0.76506 0.78692 0.80321 0.82404 0.83031 0.83942 0.85189 0.88611 0.89114 0.90726 0.91802 0.94596 0.95790 0.96967 0.97793 0.98164 1.00942 1.01876 1.04075 1.04722 1.06641 1.07049 1.08588 1.09903 1.12991 1.13987 1.15995 1.19363 1.21955 1.26902 1.29655 1.32554 1.33353 1.35559 1.37449 1.47086 1.49924 1.63308 1.66495 1.71179 1.75804 22.29137 22.32715 22.38961 22.46080 22.56143 22.56626 22.57785 22.60970 22.63127 22.66463 22.71510 22.79232 31.41963 31.51262 41.48271 41.50019 41.51277 41.55389 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 O O O O 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 -0.254256 -0.285344 -0.238017 -0.291412 -0.284918 -0.613470 -0.070439 -0.432120 -0.333041 0.430879 0.240640 -0.492999 -0.364477 0.471651 -0.211838 -0.449819 -0.815557 0.311314 0.253427 0.301937 0.242953 0.260052 0.244301 0.245435 0.300273 0.225314 0.232908 0.224904 0.232027 0.229956 0.343522 0.346215 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 O O N N C C C C C C C C C C C C -0.254256 -0.285344 -0.238017 -0.291412 -0.284918 0.076267 0.182988 0.112770 0.171312 0.430879 0.240640 -0.247564 -0.064204 0.471651 0.013476 -0.216911 -0.128670 0.311314 0.00000 -1.70065255e+00 2.13128590e+00 6.98836019e-01 2.02135881e+02 7.25484594e+00 1.75931219e+02 -1.99060121e+01 1.12659794e+01 8.87727828e+01 -17.2933 -5.1760 -0.0003 -0.0002 0.0006 4.0693 6.5215 17.1848 27.7497 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 -16.7482 16.6255 27.6134 36.9095 65.1841 95.3980 96.7662 128.6597 161.0781 209.3640 231.9647 269.0834 275.5205 284.3147 313.0123 339.7417 407.9656 421.0150 440.6425 480.5292 518.5802 519.3642 531.4983 553.5918 570.2501 612.3899 652.2410 673.5199 697.1772 702.8771 708.9560 745.9955 790.7734 797.5892 816.9334 863.1332 872.0217 913.9689 942.7167 949.1407 968.8062 987.6779 992.1576 1006.2125 1019.7345 1048.0674 1060.0851 1068.2690 1096.9890 1105.9769 1124.3508 1187.0444 1191.8533 1210.9190 1214.8277 1247.2301 1277.5854 1305.7048 1315.0721 1322.8223 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