Gaussian 09 GINC-KIMIK2027 CBGUSER 000247873 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.14579999999995 0 1 AuxInfo=1/0/N:14,4,5,7,10,12,11,6,13,2,3,9,8,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:33N2CC3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;;s9;s8;s9s11;s1s9;s10;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31280.inp" -scrdir="/scratch/" chk=000247873.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247873 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 14 12 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 14 14 14 8 13 3 4 5 15 6 7 16 17 18 19 20 21 8 22 23 24 25 11 10 12 13 14 26 27 12 28 29 30 31 32 33 1.3667 1.3548 1.5228 1.5333 1.5337 1.1225 1.3435 1.4942 1.0957 1.0956 1.0952 1.097 1.0951 1.0954 1.471 1.095 1.0988 1.0994 1.0987 1.4117 1.5015 1.4019 1.4104 1.5288 1.1096 1.1101 1.3945 1.0867 1.0893 1.0961 1.0968 1.0954 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 3 3 3 4 4 5 2 2 6 2 2 2 16 16 17 2 2 2 19 19 20 3 3 8 3 3 3 23 23 24 1 1 6 10 10 12 9 9 9 14 14 26 8 8 12 9 9 11 1 1 9 10 10 10 31 31 32 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 4 5 15 5 15 15 6 7 7 16 17 18 17 18 18 19 20 21 20 21 21 8 22 22 23 24 25 24 25 25 6 11 11 12 13 13 14 26 27 26 27 27 12 28 28 11 29 29 9 30 30 31 32 33 32 33 33 118.4406 111.1308 110.0955 108.7755 111.5083 107.5353 107.6609 119.5248 116.8879 123.5859 110.9311 111.2191 112.0368 107.6063 107.2224 107.6097 111.0466 111.1276 111.9913 107.6726 107.3567 107.434 125.7087 121.1166 113.1381 110.8725 112.3653 111.794 107.4292 107.2547 106.8498 116.2907 121.5972 122.0875 121.5182 120.7012 117.779 111.209 110.4217 110.2227 109.8083 109.8245 105.1855 119.1864 119.9823 120.8292 119.7562 120.1914 120.0524 123.2372 115.7341 121.0287 111.445 111.2709 111.428 107.6564 107.12 107.71 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 4 4 5 5 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 7 7 2 2 2 6 6 6 3 3 22 22 1 1 6 6 12 12 12 13 13 13 10 10 13 13 10 10 12 12 9 9 9 26 26 26 27 27 27 8 8 28 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 8 8 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 6 11 9 30 6 7 6 7 6 7 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 22 8 22 23 24 25 23 24 25 1 11 1 11 12 28 12 28 14 26 27 14 26 27 11 29 11 29 1 30 1 30 31 32 33 31 32 33 31 32 33 9 29 9 29 -178.9537 -0.721 0.4618 -179.5571 126.0276 -54.393 -109.9203 69.6591 7.8275 -172.5931 -173.8072 -54.0781 66.404 62.9471 -177.3237 -56.8417 -54.8603 64.8689 -174.6491 54.9359 174.7649 -65.0724 178.7691 -61.4019 58.7608 -63.4992 56.3298 176.4925 179.8317 2.1864 0.282 -177.3633 84.1728 -155.5931 -35.4545 -96.2666 23.9676 144.1061 -127.4536 54.3231 50.3542 -127.869 0.5849 -178.8971 178.7146 -0.7674 -93.2672 28.8975 144.6848 86.2482 -151.5871 -35.7998 179.4467 -0.5774 -0.0824 179.8936 -179.5963 0.4235 -0.0633 179.9566 -59.764 -179.9366 59.8342 177.7165 57.5439 -62.6854 62.5148 -57.6578 -177.8871 -0.1685 179.8555 179.3089 -0.667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6783 LenP2D= 22394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.26D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00093 0.00325 0.00343 0.00387 0.00585 0.00751 0.01477 0.01635 0.01929 0.01992 0.02066 0.02112 0.02173 0.02208 0.02254 0.02656 0.03399 0.04128 0.04164 0.04927 0.05437 0.05459 0.05546 0.05552 0.05564 0.05573 0.05586 0.05665 0.07154 0.07407 0.09364 0.12841 0.15239 0.15872 0.15983 0.15991 0.15999 0.16000 0.16001 0.16002 0.16007 0.16027 0.16037 0.16040 0.16046 0.16112 0.16148 0.16415 0.17722 0.18391 0.21781 0.22386 0.23053 0.23404 0.23663 0.24919 0.25382 0.25958 0.29128 0.29300 0.29466 0.30959 0.31345 0.32547 0.32589 0.32627 0.32884 0.33271 0.33727 0.33900 0.33970 0.34029 0.34052 0.34098 0.34145 0.34178 0.34195 0.34216 0.34264 0.34289 0.34426 0.34822 0.34966 0.37193 0.39072 0.42336 0.43627 0.44920 0.46829 0.51474 0.53576 0.58823 RFO step: Lambda=-5.45776601D-08. 1 2 3 0.00202041 0.00000243 0.00000000 0.00000186 0.00000002 0.00000002 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 A58 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 2.61412 2.56793 2.89924 2.93454 2.93695 2.09414 2.59316 2.87378 2.09006 2.08832 2.09026 2.08741 2.09004 2.09055 2.78752 2.07631 2.09501 2.08637 2.08584 2.69758 2.86928 2.67965 2.68274 2.93493 2.09300 2.09163 2.66248 2.06247 2.07338 2.07622 2.08773 2.08888 2.08850 2.07258 1.94883 1.95452 1.87336 1.93218 1.87818 1.87247 2.07152 2.03392 2.17761 1.92539 1.94026 1.94489 1.88771 1.87692 1.88642 1.93718 1.92345 1.94950 1.89015 1.88609 1.87525 2.28290 2.05236 1.94710 1.94874 1.95233 1.93740 1.87716 1.86308 1.88107 1.98666 2.09835 2.19747 2.13327 2.12248 2.02737 1.96285 1.91684 1.91332 1.90195 1.90335 1.86278 2.08994 2.10193 2.09062 2.10030 2.09134 2.09144 2.17696 2.01532 2.09084 1.93454 1.93453 1.93705 1.88915 1.87935 1.88726 3.14119 -0.03829 0.00764 3.13774 2.14865 -1.00990 -1.95650 1.16814 0.09421 -3.06434 -3.09571 -1.00163 1.10392 0.99703 3.09112 -1.08652 -1.04417 1.04992 -3.12773 0.98548 3.07935 -1.12068 -3.11046 -1.01659 1.06656 -1.06575 1.02812 3.11127 -3.13765 0.05177 0.02241 -3.07135 1.68080 -2.49766 -0.39582 -1.47890 0.62583 2.72766 -2.82573 0.35629 0.27029 -2.83088 0.03789 -3.06369 3.13669 0.03511 -1.40121 0.72003 2.76143 1.72789 -2.43405 -0.39265 3.10707 -0.05072 -0.02268 3.10272 -3.10687 0.04668 0.02296 -3.10668 -1.04744 3.13756 1.04008 3.10603 1.00785 -1.08963 1.07877 -1.01942 -3.11689 -0.00619 -3.13159 3.09565 -0.02975 0.00008 -0.00007 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00011 -0.00002 -0.00002 -0.00011 0.00000 -0.00004 -0.00010 0.00004 0.00004 0.00001 0.00003 0.00003 0.00002 0.00009 -0.00001 0.00007 -0.00003 0.00005 -0.00011 0.00000 -0.00003 0.00009 -0.00011 0.00002 0.00001 0.00007 0.00006 0.00001 0.00002 0.00003 0.00002 0.00004 0.00001 -0.00016 0.00012 -0.00002 0.00011 -0.00005 -0.00001 0.00011 -0.00001 -0.00009 0.00007 -0.00004 0.00007 -0.00006 -0.00003 -0.00002 0.00001 0.00004 0.00009 -0.00006 -0.00003 -0.00006 -0.00025 0.00017 0.00008 -0.00002 0.00014 0.00002 -0.00001 -0.00016 0.00001 -0.00005 -0.00003 0.00006 -0.00003 0.00008 -0.00005 -0.00002 -0.00001 -0.00004 0.00006 0.00007 -0.00007 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00007 0.00004 0.00010 0.00002 -0.00005 -0.00005 -0.00006 0.00005 -0.00032 0.00011 0.00002 -0.00016 0.00002 -0.00004 0.00014 0.00000 0.00019 -0.00004 -0.00009 -0.00009 -0.00017 -0.00022 -0.00022 -0.00019 -0.00024 -0.00024 -0.00032 -0.00036 -0.00036 -0.00035 -0.00039 -0.00039 -0.00036 -0.00040 -0.00040 0.00011 0.00031 -0.00009 0.00011 -0.00289 -0.00281 -0.00269 -0.00269 -0.00261 -0.00249 0.00185 0.00225 0.00166 0.00206 0.00034 0.00049 -0.00008 0.00007 0.00104 0.00109 0.00098 0.00117 0.00122 0.00111 0.00007 -0.00009 -0.00005 -0.00021 -0.00005 0.00005 0.00008 0.00017 -0.00006 -0.00008 -0.00009 -0.00007 -0.00010 -0.00010 -0.00006 -0.00009 -0.00009 -0.00015 0.00001 -0.00030 -0.00014 0.00006 -0.00003 -0.00001 0.00008 -0.00003 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00002 0.00004 0.00003 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00009 0.00007 -0.00002 -0.00004 0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00004 0.00005 0.00002 0.00003 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00002 -0.00004 -0.00004 -0.00002 0.00002 0.00002 0.00006 -0.00007 0.00002 0.00006 0.00003 -0.00001 -0.00002 0.00007 -0.00004 -0.00005 -0.00001 -0.00002 0.00004 0.00002 0.00003 -0.00004 -0.00001 0.00006 -0.00005 0.00005 0.00002 -0.00007 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00007 0.00019 -0.00025 0.00009 -0.00019 -0.00038 -0.00026 -0.00044 -0.00021 -0.00039 -0.00015 -0.00012 -0.00014 -0.00014 -0.00011 -0.00013 -0.00018 -0.00016 -0.00017 -0.00013 -0.00015 -0.00017 -0.00022 -0.00024 -0.00026 -0.00015 -0.00017 -0.00019 -0.00026 0.00016 -0.00007 0.00035 0.00014 0.00012 0.00016 -0.00005 -0.00008 -0.00004 -0.00010 -0.00038 -0.00050 -0.00078 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0.00004 -0.00004 -0.00004 -0.00006 -0.00002 -0.00013 -0.00014 0.00011 -0.00036 -0.00035 -0.00030 -0.00030 -0.00021 -0.00021 -0.00019 -0.00021 -0.00023 -0.00031 -0.00034 -0.00035 -0.00037 -0.00039 -0.00041 -0.00046 -0.00051 -0.00052 -0.00058 -0.00063 -0.00065 -0.00052 -0.00057 -0.00059 -0.00015 0.00047 -0.00016 0.00046 -0.00275 -0.00269 -0.00253 -0.00274 -0.00269 -0.00253 0.00175 0.00187 0.00116 0.00128 0.00022 0.00033 0.00009 0.00020 0.00216 0.00222 0.00211 0.00237 0.00244 0.00233 0.00001 -0.00005 -0.00019 -0.00025 0.00009 -0.00016 0.00029 0.00004 -0.00012 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00016 -0.00017 -0.00017 -0.00005 0.00001 -0.00016 -0.00010 2.61430 2.56778 2.89922 2.93460 2.93681 2.09413 2.59316 2.87372 2.09010 2.08835 2.09029 2.08744 2.09007 2.09058 2.78759 2.07630 2.09508 2.08635 2.08588 2.69743 2.86931 2.67960 2.68288 2.93486 2.09301 2.09162 2.66258 2.06252 2.07340 2.07625 2.08776 2.08890 2.08853 2.07255 1.94859 1.95471 1.87332 1.93225 1.87819 1.87248 2.07160 2.03391 2.17753 1.92545 1.94019 1.94492 1.88770 1.87690 1.88642 1.93721 1.92344 1.94961 1.89010 1.88607 1.87518 2.28267 2.05247 1.94720 1.94869 1.95243 1.93740 1.87718 1.86294 1.88114 1.98654 2.09835 2.19759 2.13328 2.12255 2.02730 1.96290 1.91679 1.91323 1.90200 1.90340 1.86276 2.08997 2.10193 2.09059 2.10031 2.09143 2.09134 2.17703 2.01539 2.09071 1.93456 1.93460 1.93709 1.88912 1.87931 1.88721 3.14117 -0.03842 0.00750 3.13785 2.14829 -1.01025 -1.95680 1.16784 0.09400 -3.06455 -3.09590 -1.00184 1.10369 0.99672 3.09078 -1.08687 -1.04454 1.04952 -3.12814 0.98503 3.07885 -1.12120 -3.11104 -1.01722 1.06591 -1.06627 1.02755 3.11069 -3.13780 0.05224 0.02226 -3.07089 1.67805 -2.50035 -0.39836 -1.48164 0.62314 2.72513 -2.82398 0.35815 0.27145 -2.82960 0.03811 -3.06336 3.13678 0.03531 -1.39905 0.72225 2.76354 1.73027 -2.43161 -0.39032 3.10708 -0.05077 -0.02287 3.10246 -3.10678 0.04651 0.02325 -3.10664 -1.04756 3.13742 1.03995 3.10591 1.00771 -1.08976 1.07861 -1.01958 -3.11706 -0.00624 -3.13158 3.09549 -0.02985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.008849 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.508656e-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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 14 14 14 8 13 3 4 5 15 6 7 16 17 18 19 20 21 8 22 23 24 25 11 10 12 13 14 26 27 12 28 29 30 31 32 33 1.3833 1.3589 1.5342 1.5529 1.5542 1.1082 1.3722 1.5207 1.106 1.1051 1.1061 1.1046 1.106 1.1063 1.4751 1.0987 1.1086 1.1041 1.1038 1.4275 1.5184 1.418 1.4196 1.5531 1.1076 1.1068 1.4089 1.0914 1.0972 1.0987 1.1048 1.1054 1.1052 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 3 3 3 4 4 5 2 2 6 2 2 2 16 16 17 2 2 2 19 19 20 3 3 8 3 3 3 23 23 24 1 1 6 10 10 12 9 9 9 14 14 26 8 8 12 9 9 11 1 1 9 10 10 10 31 31 32 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 4 5 15 5 15 15 6 7 7 16 17 18 17 18 18 19 20 21 20 21 21 8 22 22 23 24 25 24 25 25 6 11 11 12 13 13 14 26 27 26 27 27 12 28 28 11 29 29 9 30 30 31 32 33 32 33 33 118.7504 111.6599 111.9858 107.3356 110.7057 107.6117 107.2849 118.6891 116.5352 124.7678 110.3168 111.1689 111.4338 108.1578 107.5396 108.0837 110.9925 110.2055 111.698 108.2976 108.0652 107.4439 130.8005 117.5914 111.5608 111.6546 111.8601 111.0047 107.5534 106.7467 107.7773 113.8271 120.2268 125.9059 122.2275 121.6094 116.1595 112.4629 109.8269 109.6249 108.9736 109.0537 106.7295 119.745 120.4317 119.7838 120.3382 119.8248 119.8305 124.7307 115.4695 119.7966 110.8408 110.8404 110.9849 108.2405 107.6788 108.1323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 4 4 5 5 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 7 7 2 2 2 6 6 6 3 3 22 22 1 1 6 6 12 12 12 13 13 13 10 10 13 13 10 10 12 12 9 9 9 26 26 26 27 27 27 8 8 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 8 8 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 6 11 9 30 6 7 6 7 6 7 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 22 8 22 23 24 25 23 24 25 1 11 1 11 12 28 12 28 14 26 27 14 26 27 11 29 11 29 1 30 1 30 31 32 33 31 32 33 31 32 33 9 29 9 179.9772 -2.1937 0.4376 179.7791 123.1086 -57.8631 -112.0989 66.9294 5.3978 -175.5739 -177.3713 -57.3889 63.2498 57.1257 177.108 -62.2532 -59.8266 60.1558 -179.2055 56.464 176.4339 -64.2101 -178.2165 -58.2466 61.1093 -61.0631 58.9068 178.2627 -179.774 2.9662 1.2843 -175.9755 96.3029 -143.1052 -22.6789 -84.7347 35.8572 156.2834 -161.9022 20.4136 15.4866 -162.1975 2.1709 -175.5364 179.719 2.0117 -80.2836 41.2547 158.2184 99.0011 -139.4607 -22.497 178.0218 -2.9063 -1.2994 177.7725 -178.0105 2.6745 1.3152 -177.9997 -60.0141 179.7687 59.5922 177.9626 57.7454 -62.4311 61.809 -58.4082 -178.5847 -0.3548 -179.4266 177.3676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,4,5,7,10,12,11,6,13,2,3,9,8,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:33N2CC3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;;s9;s8;s9s11;s1s9;s10;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.782227 0.000000 3.535496 1.522764 0.000000 5.972997 1.533263 2.520533 0.000000 5.391115 1.533716 2.505190 2.535258 0.000000 2.410925 2.477951 1.343516 3.587927 3.455808 0.000000 4.102483 2.570847 1.494156 3.028405 3.153437 2.501699 0.000000 1.366653 3.881388 2.505195 4.867194 4.749199 1.471026 3.029072 0.000000 2.432962 6.627943 5.174648 7.514295 7.383996 4.248635 5.203645 2.778788 0.000000 3.794789 8.121628 6.656287 8.986548 8.837672 5.748612 6.577551 4.279580 1.501480 0.000000 2.425394 4.628799 3.182693 5.261783 5.639473 2.522560 3.209123 1.411747 2.418781 3.806743 0.000000 2.808384 5.992030 4.518082 6.644466 6.915387 3.784832 4.391707 2.420308 1.401867 2.533851 1.394539 0.000000 1.354753 6.063135 4.723260 7.172634 6.669097 3.659763 5.034297 2.338080 1.410433 2.531052 2.751592 2.407817 0.000000 4.520157 8.670647 7.175808 9.552498 9.190958 6.455059 6.847314 5.029019 2.500475 1.528762 4.582085 3.379807 3.312776 0.000000 4.788243 1.122468 2.163106 2.155900 2.157961 2.552883 3.502364 4.020722 6.793814 8.292354 4.912678 6.258820 6.114609 8.990507 0.000000 6.848345 2.179846 3.474746 1.095680 2.817850 4.452688 4.075174 5.814044 8.514650 9.999141 6.291448 7.682139 8.096987 10.593901 2.460205 0.000000 5.926007 2.183435 2.739111 1.095650 3.493084 3.565641 3.262183 4.713537 7.251131 8.698273 4.905844 6.271461 7.050171 9.384550 2.530631 1.768387 0.000000 6.365794 2.193275 2.847705 1.095200 2.786505 4.100181 2.788817 5.223872 7.724498 9.153196 5.461558 6.789524 7.488623 9.572246 3.090156 1.763680 1.768038 0.000000 4.884822 2.182711 2.723579 3.493244 1.097025 3.338546 3.476601 4.510514 7.028870 8.444463 5.588409 6.765691 6.154383 8.759511 2.521865 3.823918 4.338981 3.796516 0.000000 6.334080 2.182295 3.465345 2.808285 1.095128 4.351073 4.167069 5.719198 8.402062 9.866707 6.629705 7.933382 7.643546 10.258601 2.474731 2.648164 3.822993 3.144230 1.769801 0.000000 5.783946 2.193256 2.817606 2.800712 1.095386 3.963400 2.908489 5.088003 7.567726 8.975593 5.812214 7.036399 6.968603 9.173257 3.092387 3.184142 3.799820 2.605289 1.766435 1.765781 0.000000 2.687774 2.688251 2.127143 3.880034 3.647383 1.095042 3.499288 2.151508 4.760065 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5 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15975 0.83030 0.88758 0.74854 0.97736 1.06513 0.88522 -0.05858 0.22547 0.28280 1.17432 0.81410 0.72371 0.60194 0.86290 0.85697 0.90381 0.06848 0.02522 0.17430 1.17445 0.81397 0.75948 0.34839 0.91482 0.75091 0.89603 -0.11461 0.19418 -0.23916 1.17423 0.81430 0.72644 0.68737 0.90842 0.89006 0.92201 0.20976 0.17211 0.22114 1.17423 0.81430 0.72696 0.68032 0.91697 0.88800 0.91339 0.22827 0.17084 0.20071 1.17433 0.81393 0.74791 0.53937 0.90090 0.80780 0.92923 0.10482 0.25450 0.18349 1.17415 0.81425 0.72133 0.73940 0.93933 0.92251 0.89081 0.26144 0.21765 0.17391 1.17439 0.81393 0.76790 0.39538 0.92526 0.86439 0.78636 -0.05693 0.05846 0.20912 1.17437 0.81398 0.75846 0.36609 0.91553 0.89577 0.78769 -0.21098 -0.15142 0.13416 1.17423 0.81422 0.72121 0.68986 0.87405 0.92297 0.89119 0.12395 0.19437 0.13133 1.17436 0.81399 0.75497 0.50783 0.93313 0.90761 0.79062 0.05622 0.15487 0.21169 1.17438 0.81400 0.75480 0.52862 0.93359 0.90904 0.78251 0.05323 0.17382 0.23949 1.17439 0.81402 0.76227 0.54253 0.88041 0.92238 0.79464 0.23340 0.21778 0.22214 1.17424 0.81436 0.72873 0.66768 0.92497 0.91634 0.87608 0.22207 0.21694 0.14649 0.51239 0.27456 0.51480 0.26521 0.51496 0.25815 0.51627 0.26534 0.51343 0.24780 0.51518 0.26512 0.51576 0.28190 0.51475 0.23620 0.51180 0.25903 0.51082 0.24042 0.51371 0.25582 0.51274 0.27704 0.51170 0.27633 0.51888 0.23240 0.51914 0.23575 0.51835 0.23187 0.51379 0.25686 0.51526 0.26224 0.51403 0.26159 0.6964 -1.8511 1.4733 2.4662 -72.4733 -86.9155 -87.2189 -0.2155 0.6526 -0.5088 9.7293 -4.7130 -5.0163 -0.2155 0.6526 -0.5088 42.5889 -10.5772 -18.0952 13.7953 4.3749 -9.7528 -1.3569 -0.8998 -1.0671 -2.7167 -4960.8501 -500.1489 -446.1040 -40.6628 24.8127 -34.6533 29.7932 5.7666 36.7284 -943.3512 -935.0244 -165.5454 -7.6907 4.6546 -12.2998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,4,5,7,10,12,11,6,13,2,3,9,8,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:33N2CC3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;;s9;s8;s9s11;s1s9;s10;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.845061 0.000000 3.710478 1.534213 0.000000 5.979885 1.552891 2.554212 0.000000 5.697781 1.554168 2.560194 2.556081 0.000000 2.395449 2.501639 1.372244 3.616839 3.539897 0.000000 4.521059 2.598288 1.520738 3.100170 3.194650 2.564318 0.000000 1.383334 3.937619 2.589259 4.945584 4.878854 1.475091 3.206166 0.000000 2.461732 6.764489 5.355282 7.703568 7.611324 4.303478 5.561558 2.833456 0.000000 3.839764 8.280323 6.862578 9.210335 9.091783 5.818294 6.982311 4.350571 1.518360 0.000000 2.437129 4.739971 3.234472 5.498942 5.666985 2.585234 3.199069 1.427499 2.452359 3.858777 0.000000 2.823438 6.123873 4.624489 6.899136 7.004532 3.846653 4.529663 2.453269 1.418009 2.571484 1.408922 0.000000 1.358891 6.145939 4.906597 7.228136 6.972345 3.658864 5.481367 2.359775 1.419647 2.565220 2.756302 2.408560 0.000000 4.681579 8.919610 7.479034 9.950293 9.512219 6.552208 7.434056 5.127502 2.553346 1.553100 4.582001 3.338118 3.495794 0.000000 4.633160 1.108169 2.143604 2.163528 2.160308 2.529617 3.508684 3.993156 6.795520 8.300704 5.037488 6.355239 5.983598 9.035323 0.000000 6.823560 2.197139 3.511356 1.106013 2.781115 4.495897 4.130890 5.894364 8.688992 10.202546 6.551489 7.949531 8.116626 10.949220 2.500612 0.000000 5.809568 2.207288 2.802283 1.105092 3.524949 3.595980 3.406641 4.793802 7.436893 8.917868 5.285503 6.635691 7.001273 9.801569 2.515110 1.790610 0.000000 6.479806 2.211410 2.852900 1.106117 2.839521 4.110816 2.816685 5.303395 7.957996 9.437392 5.609456 6.999730 7.653628 10.084615 3.099287 1.784411 1.789853 0.000000 5.292446 2.205820 2.799694 3.523200 1.104611 3.452779 3.536417 4.663382 7.259424 8.693818 5.566799 6.807538 6.531439 9.010730 2.514309 3.794689 4.381131 3.858482 0.000000 6.568846 2.196830 3.514477 2.788684 1.106003 4.428023 4.207107 5.832509 8.601068 10.089273 6.690101 8.037448 7.881180 10.547653 2.488927 2.555710 3.796019 3.175367 1.791793 0.000000 6.224658 2.215986 2.871788 2.834623 1.106271 4.054444 2.939910 5.255082 7.883116 9.335340 5.799362 7.126752 7.418791 9.652183 3.099305 3.151167 3.861864 2.670306 1.789380 1.783436 0.000000 2.468930 2.644623 2.118237 3.831609 3.662509 1.098737 3.534007 2.138766 4.756141 6.226989 3.465227 4.577591 3.822122 7.032840 2.195264 4.513309 3.784544 4.559493 3.482074 4.360630 4.423354 0.000000 4.920833 3.177383 2.187685 3.208360 4.029942 3.078333 1.108632 3.543701 5.692344 7.068120 3.240212 4.516562 5.780092 7.641701 4.042433 4.289591 3.225530 2.799141 4.523712 4.939174 3.760867 4.055351 0.000000 4.241014 3.468935 2.186758 4.176771 3.862887 2.795719 1.104062 2.979146 4.947002 6.287529 2.726310 3.898646 5.015915 6.570329 4.278168 5.189308 4.464608 3.900785 3.931404 4.944350 3.564181 3.842896 1.785026 0.000000 5.486575 2.665539 2.175847 2.994661 2.800455 3.426883 1.103778 4.227580 6.590143 7.991345 4.266940 5.561565 6.483770 8.337203 3.731930 3.875462 3.589063 2.446185 3.292583 3.737199 2.204787 4.266732 1.775550 1.783655 0.000000 4.557876 8.749722 7.300529 9.530542 9.658978 6.334003 7.298006 4.870041 2.161690 1.107565 4.139320 2.769291 3.379575 2.181141 8.822468 10.555177 9.149305 9.699188 9.363842 10.665615 9.849859 6.817157 7.219513 6.637301 8.327106 0.000000 4.027157 8.735931 7.403544 9.709585 9.575898 6.236267 7.711427 4.821585 2.158564 1.106841 4.595513 3.442577 2.675528 2.181649 8.621263 10.651002 9.380914 10.043463 9.131135 10.521187 9.926786 6.466032 7.832445 7.087945 8.736164 1.776951 0.000000 3.423708 4.529695 3.038729 5.052712 5.461583 2.856919 2.575758 2.192534 3.438831 4.737687 1.091410 2.168845 3.846666 5.376499 5.029213 6.147991 4.847145 4.979515 5.539739 6.487824 5.428942 3.880318 2.365368 2.179418 3.614701 4.858853 5.555387 0.000000 3.920353 6.868553 5.347592 7.506711 7.733283 4.751096 4.981735 3.448567 2.182233 2.793841 2.174122 1.097187 3.414613 3.375544 7.207687 8.590208 7.220228 7.475548 7.603121 8.786738 7.731687 5.565301 4.810087 4.293639 5.961301 2.625405 3.807998 2.497001 0.000000 2.082732 6.905908 5.784791 8.047735 7.681882 4.477810 6.481375 3.330832 2.184643 2.782715 3.854121 3.415637 1.098690 3.649634 6.611668 8.869755 7.820574 8.555158 7.154011 8.529118 8.212897 4.422125 6.827244 6.033001 7.454942 3.695517 2.457330 4.943938 4.341855 0.000000 4.460747 8.719500 7.352362 9.878963 9.182930 6.394899 7.419967 5.058818 2.822927 2.203077 4.773530 3.739799 3.355581 1.104779 8.784744 10.828283 9.821851 10.063716 8.572534 10.191630 9.368679 6.783885 7.781732 6.545149 8.270156 3.105378 2.542532 5.643045 4.020556 3.351078 0.000000 5.688409 10.015173 8.572710 11.029395 10.616712 7.630076 8.510164 6.192684 3.509755 2.203530 5.619651 4.314597 4.434164 1.105387 10.113855 12.032497 10.850143 11.160109 10.105529 11.650132 10.753267 8.082426 8.678033 7.639146 9.413031 2.515773 2.520879 6.384438 4.210960 4.426814 1.790784 0.000000 4.941651 8.725347 7.240139 9.694704 9.260961 6.483405 6.978850 5.098508 2.822045 2.205213 4.327462 3.122948 3.938403 1.105186 8.975671 10.726011 9.593191 9.710743 8.811904 10.332493 9.277426 7.114105 7.153999 6.042911 7.825877 2.548110 3.107236 4.948802 2.915387 4.342927 1.784251 1.789890 0.000000 2.0169679 0.2507419 0.2418654 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6719 LenP2D= 22095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.04D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.411190486268 -560.521363133438 -0.110172647170 -560.718986570644 -0.197623437206 -560.717769212487 0.001217358157 -560.730013098195 -0.012243885708 -560.731158029224 -0.001144931029 -560.731205102236 -0.000047073012 -560.731208788337 -0.000003686101 -560.731284016159 -0.000075227822 -560.731284063181 -0.000000047022 -560.731284215126 -0.000000151944 -560.731284291681 -0.000000076556 -560.731284300429 -0.000000008748 -560.731284300799 -0.000000000369 -560.731284300803 -0.000000000004 -560.731284300814 -0.000000000011 -560.731284301 16 5.582723528947e+02 -2.989615058168e+03 1.026420184611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73971701e-01 -7.28271491e-01 5.79647218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 6 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 1 1 1 1 -0.001662138 0.006941222 -0.005904568 0.001492736 0.001076633 -0.009861043 -0.015632277 -0.002019372 -0.002591419 -0.003224770 -0.003353345 -0.000783785 -0.002201086 0.005772675 -0.000708506 0.012784334 0.003264144 -0.014608553 0.004359649 0.000363111 0.010908984 -0.000337697 0.000559246 0.000352703 0.008559628 0.002470408 -0.004918795 0.008217211 -0.004397231 -0.008682243 -0.004992849 -0.001105067 0.002599178 0.001856743 -0.005205536 0.003402677 -0.002822817 0.000699613 -0.000206368 0.004443324 0.002953874 0.005725826 0.002775417 -0.000458026 0.008018592 -0.006464948 0.001055380 -0.002214472 0.002583413 -0.005395919 -0.002933186 0.000091017 -0.000006142 0.007074648 0.002964016 0.003936832 -0.001829326 -0.007045459 0.000357066 -0.001983738 -0.000563346 -0.001145168 0.006904663 -0.004147145 0.002456928 -0.000929301 -0.000997338 -0.005359049 0.002791557 0.002814364 -0.000454246 -0.000255930 -0.003630150 0.000834472 0.002083149 -0.001469099 0.000724440 0.001368248 -0.001119530 0.001012193 0.001789054 -0.003500347 -0.003583293 0.000521247 0.003074563 -0.004040503 0.001216775 0.001668491 0.000220009 -0.000730800 -0.002014239 0.005123026 -0.000489146 0.006799911 0.000003223 0.000840987 -0.002659581 -0.003301599 0.004032893 0.015632277 0.004550706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -560.739023607172 -560.739077856479 -0.000054249308 -560.739137534763 -0.000059678284 -560.739137430959 0.000000103804 -560.739137733229 -0.000000302270 -560.739137786159 -0.000000052930 -560.739137803891 -0.000000017732 -560.739137804972 -0.000000001080 -560.739137805080 -0.000000000109 -560.739137805094 -0.000000000014 -560.739137805 10 5.576878666549e+02 -2.961670930345e+03 1.012773398155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 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 -13.986591 -9.937901 -9.925341 -9.915587 -9.914489 -9.910619 -9.908082 -9.904533 -9.904346 -9.891062 -9.889065 -9.887789 -9.881994 -9.881391 -0.854034 -0.747748 -0.739262 -0.706898 -0.682569 -0.659373 -0.623399 -0.611195 -0.579589 -0.563478 -0.540554 -0.517336 -0.473575 -0.441942 -0.437747 -0.415987 -0.403392 -0.388990 -0.384842 -0.379366 -0.373833 -0.360535 -0.352012 -0.351857 -0.343246 -0.335825 -0.330892 -0.328771 -0.313291 -0.306743 -0.299914 -0.295623 -0.281732 -0.275445 -0.250985 -0.245047 -0.192087 -0.190280 -0.062787 -0.048575 0.016465 0.075721 0.089451 0.094923 0.101537 0.105738 0.107413 0.118878 0.119785 0.133420 0.134566 0.139626 0.150160 0.153352 0.156267 0.158910 0.161767 0.167739 0.176105 0.178634 0.182860 0.190036 0.195169 0.196950 0.205340 0.210599 0.218576 0.232580 0.240997 0.246467 0.250648 0.259241 0.263675 0.269425 0.270418 0.284091 0.294921 0.303226 0.315074 0.316533 0.325046 0.333424 0.343501 0.354888 0.366238 0.370727 0.378217 0.379776 0.388370 0.398647 0.401195 0.408735 0.417312 0.424651 0.431141 0.435935 0.442259 0.462473 0.468717 0.478181 0.487838 0.504528 0.513726 0.523324 0.552270 0.560475 0.583443 0.602268 0.608084 0.627035 0.659867 0.670626 0.678776 0.705411 0.720913 0.756451 0.787525 0.861670 0.874644 0.910265 0.924239 0.945464 0.956510 0.967099 0.976712 1.002874 1.010310 1.018555 1.032080 1.039471 1.075817 1.085870 1.090788 1.106257 1.110571 1.121606 1.123116 1.133880 1.150296 1.164874 1.184097 1.224914 1.229836 1.271538 1.321803 1.333994 1.366328 1.431113 1.466153 1.516707 22.341343 22.462689 22.539210 22.566057 22.584590 22.621198 22.628282 22.642194 22.651741 22.669055 22.680514 22.753566 22.782317 31.561483 22.045851 15.955583 15.954398 15.955126 15.954561 15.957031 15.953772 15.957662 15.959054 15.955541 15.957827 15.953802 15.957155 15.957213 1.808342 1.424604 1.567850 1.591067 1.446921 1.513730 1.463199 1.348422 1.478587 1.506747 1.453951 1.446134 1.271524 1.225014 1.107430 1.232360 1.110420 1.127107 1.060523 0.998854 1.063069 1.182877 1.043641 1.190289 1.181256 1.178791 1.051688 1.192587 1.265320 1.239235 1.187183 1.194811 1.226451 1.383319 1.204936 1.236261 1.865491 1.299367 1.568713 1.486379 1.532189 1.074040 1.516339 1.145126 1.131240 1.004723 0.986455 1.041124 1.085711 1.217314 1.099746 1.010146 1.226232 1.089945 1.079014 1.035737 1.175112 1.014133 1.291397 1.141879 1.101465 1.047535 1.132867 1.264335 1.379008 1.144137 1.332897 1.232030 1.337955 1.383654 1.309262 1.196624 1.224812 1.267008 1.266844 1.719279 1.438737 1.518297 1.703109 1.460502 1.618465 1.153129 1.640971 1.414876 1.907533 1.859556 1.722364 1.702081 2.011892 2.337331 1.587194 2.024782 2.227052 2.260492 2.143971 2.337446 2.228458 1.906306 1.803986 1.800592 1.884453 2.103556 1.997406 1.691937 2.199029 1.698602 2.768055 2.799942 2.270376 2.964695 2.026786 2.148613 2.045474 1.937088 2.253599 2.076816 2.289932 2.787085 2.906414 3.076962 2.889314 2.924128 3.137533 2.877674 2.928802 3.007739 2.983388 2.935362 2.955929 2.674869 2.462882 2.621613 2.594094 2.657428 2.734699 2.690017 2.690614 2.617446 2.763958 2.646989 2.620813 2.597263 2.785662 2.640460 2.688613 2.767214 2.808530 2.866108 2.915655 3.888087 57.411066 57.412542 57.413108 57.406335 57.403760 57.397134 57.396738 57.390148 57.387407 57.386495 57.384869 57.394001 57.392023 80.068536 5.576878666549D+02 PT2417.800S 2018-01-28T08:15:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C 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 H H H H -0.003588 -0.205750 0.501532 -0.725844 -0.713987 -0.456282 -0.854791 0.061754 0.516352 -0.537386 -0.305275 -0.363471 -0.563971 -0.687904 0.213054 0.219990 0.226890 0.218393 0.238776 0.219694 0.202340 0.249047 0.229173 0.248757 0.230473 0.210217 0.211965 0.248716 0.245110 0.249788 0.229348 0.222496 0.224384 0.00000 -9.91062 -9.90808 -9.90453 -9.90435 -9.89106 -9.88906 -9.88779 -9.88199 -9.88139 -0.85403 -0.74775 -0.73926 -0.70690 -0.68257 -0.65937 -0.62340 -0.61119 -0.57959 -0.56348 -0.54055 -0.51734 -0.47357 -0.44194 -0.43775 -0.41599 -0.40339 -0.38899 -0.38484 -0.37937 -0.37383 -0.36053 -0.35201 -0.35186 -0.34325 -0.33583 -0.33089 -0.32877 -0.31329 -0.30674 -0.29991 -0.29562 -0.28173 -0.27544 -0.25098 -0.24505 -0.19209 -0.19028 -0.06279 -0.04858 0.01647 0.07572 0.08945 0.09492 0.10154 0.10574 0.10741 0.11888 0.11979 0.13342 0.13457 0.13963 0.15016 0.15335 0.15627 0.15891 0.16177 0.16774 0.17610 0.17863 0.18286 0.19004 0.19517 0.19695 0.20534 0.21060 0.21858 0.23258 0.24100 0.24647 0.25065 0.25924 0.26367 0.26943 0.27042 0.28409 0.29492 0.30323 0.31507 0.31653 0.32505 0.33342 0.34350 0.35489 0.36624 0.37073 0.37822 0.37978 0.38837 0.39865 0.40120 0.40874 0.41731 0.42465 0.43114 0.43594 0.44226 0.46247 0.46872 0.47818 0.48784 0.50453 0.51373 0.52332 0.55227 0.56047 0.58344 0.60227 0.60808 0.62703 0.65987 0.67063 0.67878 0.70541 0.72091 0.75645 0.78753 0.86167 0.87464 0.91027 0.92424 0.94546 0.95651 0.96710 0.97671 1.00287 1.01031 1.01855 1.03208 1.03947 1.07582 1.08587 1.09079 1.10626 1.11057 1.12161 1.12312 1.13388 1.15030 1.16487 1.18410 1.22491 1.22984 1.27154 1.32180 1.33399 1.36633 1.43111 1.46615 1.51671 22.34134 22.46269 22.53921 22.56606 22.58459 22.62120 22.62828 22.64219 22.65174 22.66905 22.68051 22.75357 22.78232 31.56148 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 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1.17428 0.81438 0.72747 0.67809 0.91361 0.90295 0.87909 0.21189 0.20381 0.16746 0.51752 0.26610 0.51059 0.27421 0.51093 0.26135 0.51209 0.27523 0.51057 0.25690 0.51069 0.27331 0.51156 0.28786 0.51213 0.24295 0.50686 0.26572 0.50929 0.24612 0.51198 0.25917 0.51262 0.27664 0.51315 0.27609 0.51815 0.23371 0.51588 0.24600 0.51739 0.23810 0.51022 0.26370 0.51117 0.26995 0.51116 0.26826 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C 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 H H H H -0.053963 -0.217056 0.456565 -0.702807 -0.694502 -0.441212 -0.852558 0.160614 0.500846 -0.533683 -0.312896 -0.353864 -0.567132 -0.673046 0.216388 0.215194 0.227723 0.212682 0.232527 0.216007 0.200578 0.244929 0.227425 0.244590 0.228859 0.210734 0.210764 0.248132 0.238117 0.244505 0.226074 0.218884 0.220582 0.00000 1.72795013e-01 -5.88914296e-01 7.55210755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4392 -1.4969 1.9196 2.4735 -70.9661 -87.4986 -87.2675 -0.6209 0.2420 -2.0892 10.9446 -5.5878 -5.3568 -0.6209 0.2420 -2.0892 39.8737 -3.4369 -20.4164 7.9474 3.9003 -12.9495 1.6281 -3.3326 -3.4277 -2.5892 -5278.3859 -446.1159 -506.7681 -61.1076 31.1261 -43.3607 44.8580 20.9012 46.6127 -1004.4250 -991.9205 -158.0880 -17.4368 13.9432 -12.8268 0 -560.7391378 6.167E-9 3.175E-5 8.1370445,-4.1544199,-3.9826246,-0.4616146,0.1799358,-1.553269 C01 [X(C13H19N1)] 0.172795 -0.5889143 0.7552108 @ 0.000098912 0.000054650 -0.000057766 -0.000004889 0.000066104 0.000019607 -0.000016611 -0.000013502 -0.000003501 0.000008515 -0.000020750 0.000004330 0.000021986 -0.000039768 -0.000031934 -0.000017064 0.000000645 -0.000059200 0.000006345 0.000040771 0.000004424 0.000000392 -0.000109092 0.000137120 0.000026794 -0.000040378 0.000042805 0.000024700 0.000010004 0.000011805 -0.000057219 0.000049673 -0.000049024 0.000060603 0.000023282 -0.000014038 -0.000126089 0.000008540 -0.000037841 -0.000007925 -0.000013785 -0.000023181 0.000006161 -0.000004670 0.000004641 -0.000013825 -0.000000557 0.000000433 0.000007487 -0.000004954 -0.000003670 -0.000000778 -0.000005019 0.000015673 0.000003743 0.000010798 -0.000003222 -0.000010951 0.000001190 -0.000006250 -0.000006593 0.000004762 0.000010981 -0.000000600 -0.000000185 0.000005888 -0.000005393 -0.000016784 0.000000408 0.000011467 -0.000001354 0.000000790 -0.000006542 -0.000002570 0.000006389 -0.000006449 -0.000001966 -0.000000638 -0.000007973 0.000001514 -0.000001575 -0.000001362 -0.000007491 0.000013766 -0.000006400 -0.000006874 0.000008402 0.000015059 -0.000000568 -0.000002691 -0.000002027 0.000012893 -0.000003592 0.000009695 0.000003955 0.000000486 -0.000003168 0.000001486 0.000010175 170.14579999999995 AuxInfo=1/0/N:14,4,5,7,10,12,11,6,13,2,3,9,8,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:33N2CC3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;;s9;s8;s9s11;s1s9;s10;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000247873 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,4,5,7,10,12,11,6,13,2,3,9,8,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:33N2CC3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;;s9;s8;s9s11;s1s9;s10;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32064.inp" -scrdir="/scratch/" chk=000247873-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 000247873 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 14 12 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000054 0.125400 0.030135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.943390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.4705310268 178 412 178 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,4,5,7,10,12,11,6,13,2,3,9,8,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:33N2CC3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;;s9;s8;s9s11;s1s9;s10;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.845061 0.000000 3.710478 1.534213 0.000000 5.979885 1.552891 2.554212 0.000000 5.697782 1.554167 2.560194 2.556081 0.000000 2.395450 2.501639 1.372244 3.616839 3.539897 0.000000 4.521059 2.598288 1.520738 3.100169 3.194650 2.564318 0.000000 1.383334 3.937619 2.589259 4.945584 4.878854 1.475091 3.206166 0.000000 2.461732 6.764489 5.355282 7.703568 7.611325 4.303479 5.561558 2.833456 0.000000 3.839764 8.280323 6.862577 9.210334 9.091782 5.818294 6.982310 4.350570 1.518359 0.000000 2.437130 4.739971 3.234472 5.498942 5.666985 2.585235 3.199069 1.427499 2.452360 3.858777 0.000000 2.823438 6.123872 4.624488 6.899136 7.004532 3.846654 4.529663 2.453268 1.418009 2.571484 1.408922 0.000000 1.358890 6.145938 4.906596 7.228136 6.972345 3.658864 5.481366 2.359775 1.419646 2.565220 2.756301 2.408558 0.000000 4.681579 8.919610 7.479034 9.950294 9.512220 6.552209 7.434056 5.127502 2.553346 1.553100 4.582002 3.338119 3.495794 0.000000 4.633161 1.108169 2.143605 2.163528 2.160308 2.529617 3.508684 3.993157 6.795520 8.300704 5.037489 6.355239 5.983598 9.035323 0.000000 6.823561 2.197139 3.511356 1.106013 2.781115 4.495897 4.130890 5.894364 8.688993 10.202546 6.551489 7.949531 8.116626 10.949221 2.500611 0.000000 5.809568 2.207288 2.802283 1.105092 3.524949 3.595979 3.406641 4.793802 7.436893 8.917867 5.285503 6.635691 7.001272 9.801569 2.515110 1.790609 0.000000 6.479807 2.211410 2.852900 1.106117 2.839521 4.110816 2.816685 5.303395 7.957997 9.437391 5.609455 6.999729 7.653627 10.084615 3.099288 1.784412 1.789854 0.000000 5.292447 2.205820 2.799695 3.523201 1.104612 3.452780 3.536417 4.663383 7.259425 8.693818 5.566799 6.807538 6.531440 9.010731 2.514309 3.794689 4.381132 3.858483 0.000000 6.568847 2.196830 3.514478 2.788684 1.106003 4.428023 4.207108 5.832510 8.601068 10.089272 6.690101 8.037448 7.881180 10.547654 2.488926 2.555711 3.796018 3.175367 1.791793 0.000000 6.224658 2.215986 2.871789 2.834623 1.106271 4.054444 2.939910 5.255082 7.883116 9.335340 5.799363 7.126752 7.418791 9.652184 3.099305 3.151167 3.861864 2.670306 1.789380 1.783436 0.000000 2.468931 2.644623 2.118237 3.831609 3.662509 1.098737 3.534007 2.138767 4.756142 6.226989 3.465228 4.577591 3.822122 7.032841 2.195264 4.513308 3.784543 4.559493 3.482074 4.360629 4.423354 0.000000 4.920834 3.177382 2.187685 3.208360 4.029942 3.078333 1.108632 3.543702 5.692345 7.068120 3.240212 4.516563 5.780092 7.641702 4.042433 4.289590 3.225530 2.799140 4.523713 4.939174 3.760867 4.055352 0.000000 4.241014 3.468935 2.186759 4.176772 3.862887 2.795720 1.104062 2.979146 4.947002 6.287529 2.726309 3.898646 5.015914 6.570329 4.278168 5.189308 4.464608 3.900785 3.931405 4.944351 3.564182 3.842896 1.785027 0.000000 5.486576 2.665539 2.175848 2.994661 2.800455 3.426883 1.103779 4.227580 6.590143 7.991344 4.266940 5.561565 6.483770 8.337203 3.731931 3.875462 3.589064 2.446185 3.292584 3.737200 2.204788 4.266732 1.775550 1.783655 0.000000 4.557875 8.749722 7.300528 9.530541 9.658977 6.334003 7.298005 4.870040 2.161689 1.107565 4.139320 2.769291 3.379574 2.181142 8.822468 10.555177 9.149304 9.699188 9.363842 10.665615 9.849858 6.817157 7.219514 6.637301 8.327105 0.000000 4.027157 8.735931 7.403544 9.709585 9.575898 6.236267 7.711427 4.821585 2.158564 1.106842 4.595513 3.442577 2.675528 2.181649 8.621264 10.651001 9.380914 10.043463 9.131136 10.521187 9.926786 6.466033 7.832446 7.087944 8.736164 1.776952 0.000000 3.423708 4.529695 3.038729 5.052712 5.461583 2.856920 2.575758 2.192534 3.438831 4.737686 1.091410 2.168844 3.846665 5.376499 5.029214 6.147991 4.847145 4.979515 5.539740 6.487824 5.428942 3.880319 2.365369 2.179418 3.614701 4.858853 5.555387 0.000000 3.920354 6.868553 5.347592 7.506711 7.733283 4.751097 4.981735 3.448567 2.182234 2.793841 2.174122 1.097188 3.414613 3.375545 7.207687 8.590209 7.220228 7.475548 7.603122 8.786738 7.731687 5.565302 4.810087 4.293639 5.961301 2.625405 3.807999 2.497001 0.000000 2.082732 6.905907 5.784791 8.047735 7.681882 4.477810 6.481374 3.330831 2.184643 2.782715 3.854121 3.415637 1.098691 3.649635 6.611668 8.869755 7.820573 8.555157 7.154012 8.529118 8.212897 4.422125 6.827244 6.033001 7.454942 3.695517 2.457330 4.943938 4.341855 0.000000 4.460747 8.719500 7.352361 9.878962 9.182930 6.394899 7.419966 5.058817 2.822927 2.203077 4.773530 3.739799 3.355581 1.104779 8.784744 10.828282 9.821850 10.063716 8.572534 10.191630 9.368679 6.783885 7.781732 6.545148 8.270156 3.105378 2.542532 5.643044 4.020557 3.351078 0.000000 5.688409 10.015173 8.572710 11.029395 10.616712 7.630077 8.510164 6.192684 3.509754 2.203530 5.619651 4.314597 4.434164 1.105386 10.113855 12.032497 10.850142 11.160109 10.105530 11.650132 10.753267 8.082426 8.678033 7.639145 9.413031 2.515774 2.520879 6.384437 4.210960 4.426815 1.790785 0.000000 4.941651 8.725347 7.240139 9.694703 9.260961 6.483406 6.978850 5.098508 2.822045 2.205212 4.327461 3.122948 3.938403 1.105186 8.975671 10.726011 9.593190 9.710743 8.811904 10.332493 9.277426 7.114105 7.153999 6.042911 7.825876 2.548111 3.107236 4.948801 2.915387 4.342927 1.784251 1.789889 0.000000 C13H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,4,5,7,10,12,11,6,13,2,3,9,8,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:33N2CC3CCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;;s9;s8;s9s11;s1s9;s10;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0169679 0.2507419 0.2418654 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= 7503 NPrTT= 37479 LenC2= 6719 LenP2D= 22095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.04D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.441772161734 -560.545004623808 -0.103232462074 -560.729786025030 -0.184781401222 -560.726651663952 0.003134361078 -560.737829094876 -0.011177430923 -560.738997091136 -0.001167996260 -560.739042144081 -0.000045052945 -560.739045271576 -0.000003127495 -560.739137383146 -0.000092111570 -560.739137384525 -0.000000001380 -560.739137591800 -0.000000207275 -560.739137683086 -0.000000091286 -560.739137691552 -0.000000008466 -560.739137692164 -0.000000000612 -560.739137692227 -0.000000000063 -560.739137692249 -0.000000000022 -560.739137692 16 5.576878332799e+02 -2.961670855526e+03 1.012773353527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783572. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 5.18D+02 1.88D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 1.30D+02 1.86D+00. 99 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 3.54D-01 6.27D-02. 99 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 5.93D-05 7.60D-04. 46 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 7.47D-09 7.81D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 4.94D-13 4.90D-08. 1 vectors produced by pass 6 Test12= 6.55D-15 1.00D-09 XBig12= 3.72D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 446 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.611 6.736 133.939 3.191 -1.301 97.723 409.545 26.118 271.427 13.316 -3.642 150.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1569.200S 2018-01-28T08:22:04.000+01:00 -13.98660 -9.93790 -9.92535 -9.91559 -9.91450 -9.91061 -9.90809 -9.90453 -9.90435 -9.89107 -9.88907 -9.88779 -9.88199 -9.88139 -0.85404 -0.74775 -0.73926 -0.70690 -0.68257 -0.65937 -0.62340 -0.61119 -0.57959 -0.56348 -0.54055 -0.51734 -0.47358 -0.44194 -0.43775 -0.41599 -0.40339 -0.38899 -0.38484 -0.37937 -0.37383 -0.36054 -0.35201 -0.35186 -0.34325 -0.33583 -0.33089 -0.32877 -0.31329 -0.30674 -0.29992 -0.29562 -0.28173 -0.27544 -0.25098 -0.24505 -0.19209 -0.19028 -0.06279 -0.04857 0.01646 0.07572 0.08945 0.09490 0.10153 0.10573 0.10741 0.11888 0.11978 0.13341 0.13456 0.13962 0.15016 0.15335 0.15627 0.15891 0.16177 0.16774 0.17609 0.17863 0.18286 0.19004 0.19517 0.19694 0.20533 0.21059 0.21857 0.23258 0.24100 0.24646 0.25064 0.25923 0.26366 0.26942 0.27041 0.28409 0.29493 0.30320 0.31507 0.31653 0.32502 0.33343 0.34352 0.35488 0.36624 0.37073 0.37821 0.37971 0.38836 0.39865 0.40119 0.40876 0.41726 0.42462 0.43111 0.43593 0.44224 0.46250 0.46871 0.47820 0.48782 0.50454 0.51374 0.52338 0.55228 0.56051 0.58343 0.60227 0.60810 0.62704 0.65985 0.67064 0.67878 0.70538 0.72095 0.75647 0.78758 0.86168 0.87465 0.91027 0.92425 0.94546 0.95651 0.96708 0.97669 1.00286 1.01029 1.01855 1.03211 1.03947 1.07582 1.08587 1.09078 1.10625 1.11056 1.12163 1.12312 1.13389 1.15028 1.16487 1.18409 1.22491 1.22983 1.27154 1.32180 1.33400 1.36634 1.43111 1.46618 1.51668 22.34134 22.46269 22.53921 22.56606 22.58459 22.62120 22.62829 22.64220 22.65174 22.66906 22.68052 22.75356 22.78232 31.56148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C 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 H H H H -0.053872 -0.217148 0.456561 -0.702784 -0.694373 -0.441152 -0.852588 0.160545 0.500854 -0.533513 -0.312876 -0.353921 -0.567119 -0.673121 0.216392 0.215176 0.227723 0.212684 0.232499 0.216000 0.200539 0.244908 0.227435 0.244581 0.228855 0.210706 0.210724 0.248104 0.238107 0.244503 0.226087 0.218896 0.220589 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 N C C C C C C C C C C C C C -0.053872 -0.000756 0.456561 -0.047201 -0.045335 -0.196244 -0.151717 0.160545 0.500854 -0.112084 -0.064772 -0.115815 -0.322616 -0.007549 0.00000 -1.55202537e-01 9.60732469e-01 1.14241488e-03 2.51611353e+02 6.73630393e+00 1.33938503e+02 3.19141656e+00 -1.30075202e+00 9.77228301e+01 -22.7758 -3.1540 0.0004 0.0006 0.0007 8.7239 16.6706 33.1040 44.6100 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 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|A|A|A -12.5150 32.9885 44.1916 66.3867 115.1019 132.7174 184.6567 197.6784 203.5836 222.3006 238.1470 245.1977 269.8212 303.8647 308.2504 366.3495 400.4807 407.0478 446.6237 524.7832 548.6083 561.3255 590.7333 641.5746 734.8769 761.5120 782.2114 786.5564 823.6386 847.6815 899.3317 910.5921 919.8587 934.5758 953.0909 962.5488 972.6106 978.4783 1004.0211 1021.5096 1049.2496 1062.6913 1076.2097 1105.5086 1139.2907 1149.4310 1195.2608 1224.8118 1238.5817 1251.5004 1297.2088 1307.4355 1308.8936 1313.9032 1324.4759 1371.2951 1374.1112 1380.1596 1385.7539 1390.9251 1396.4653 1459.4755 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