Gaussian 09 GINC-KIMIK2033 CBGUSER 000238869 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1246999999999 0 1 AuxInfo=1/0/N:16,10,9,12,15,17,13,8,11,14,7,5,6,2,4,1,3/CRV:7.3,8.3,9.3,10.3,16.1,17.1/rA:34O1OO1ONNNC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s6s8;s6;s7s8;s3s6s7;s2s9;s10;s4s12;s9;s9;s10;s10;s12;s12;s13;s15;s15;s7;s16;s16;s16;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26503.inp" -scrdir="/scratch/" chk=000238869.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 000238869 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 15 15 16 16 16 17 17 11 15 33 14 17 34 8 9 10 11 12 14 13 14 27 11 13 15 18 19 16 20 21 17 22 23 24 25 26 28 29 30 31 32 1.2107 1.4441 0.9757 1.2212 1.4271 0.9951 1.4302 1.4954 1.4979 1.4443 1.4963 1.4164 1.4054 1.4164 1.0219 1.4919 1.3625 1.5375 1.1109 1.1155 1.527 1.1163 1.1172 1.5371 1.1173 1.1164 1.0945 1.1055 1.1045 1.0954 1.096 1.0972 1.1049 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 15 17 8 8 9 11 11 12 13 13 14 5 5 11 5 5 5 15 15 18 5 5 5 16 16 20 1 1 6 6 6 6 17 17 22 7 7 8 3 3 6 2 2 2 9 9 25 10 10 10 28 28 29 4 4 4 12 12 31 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 33 34 9 10 10 12 14 14 14 27 27 11 13 13 15 18 19 18 19 19 16 20 21 20 21 21 6 8 8 17 22 23 22 23 23 8 24 24 6 7 7 9 25 26 25 26 26 28 29 30 29 30 30 12 31 32 31 32 32 110.2965 110.3026 115.5591 114.1557 113.405 118.4894 124.4165 117.0909 122.538 119.9081 117.5537 113.5724 125.6001 120.6837 108.6183 110.0579 112.8281 108.7226 108.6406 107.8907 114.8219 107.2625 106.9735 109.8922 110.6361 106.8948 117.7499 127.5042 114.7289 112.1473 108.1184 109.0528 110.6898 109.5171 107.1723 121.2828 115.5926 123.1142 124.3091 119.6047 116.0862 104.7731 109.7523 108.0759 112.6245 111.3662 110.0277 112.1031 111.9021 110.5743 107.9024 107.1665 106.9325 110.8287 109.4359 102.911 112.6649 111.3478 109.2001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 33 33 33 34 34 34 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 14 14 11 11 11 14 14 14 11 11 12 12 14 14 27 27 13 13 27 27 5 5 13 13 5 5 11 11 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 17 17 17 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 25 26 12 31 32 11 13 11 13 15 18 19 15 18 19 16 20 21 16 20 21 1 8 1 8 17 22 23 17 22 23 3 7 3 7 8 24 8 24 3 6 3 6 1 6 1 6 7 24 7 24 2 25 26 2 25 26 2 25 26 28 29 30 28 29 30 28 29 30 4 31 32 4 31 32 4 31 32 -169.1856 -48.0272 71.9712 -55.728 69.1226 -174.8581 -159.3451 16.2942 66.4634 -117.8973 151.3997 32.4797 -88.0857 -74.0706 167.0094 46.444 59.092 -178.4761 -64.0807 -76.0912 46.3407 160.7361 2.8167 -178.5708 -177.8591 0.7533 108.1668 -14.1454 -130.355 -71.2069 166.4808 50.2712 -177.2937 2.7619 2.0391 -177.9053 -1.7194 179.4221 178.0999 -0.7585 177.6241 -2.4287 -2.1993 177.7479 -10.6392 170.9087 173.4832 -4.9689 -169.7966 8.9742 5.5554 -175.6739 96.2656 -22.9797 -147.1361 -143.9782 96.7765 -27.3798 -26.807 -146.0523 89.7913 -58.412 62.9784 -177.9306 -179.4136 -58.0232 61.0678 62.7783 -175.8313 -56.7403 100.4225 -22.5803 -145.6636 -138.7391 98.2581 -24.8252 -20.7889 -143.7917 93.125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 47379 LenC2= 8335 LenP2D= 27232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.48D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00291 0.00375 0.00415 0.00454 0.00674 0.00883 0.00977 0.01051 0.01166 0.01396 0.01469 0.01532 0.01594 0.01868 0.01984 0.02268 0.03149 0.04015 0.04175 0.04399 0.04489 0.05039 0.05221 0.05397 0.05476 0.05673 0.05759 0.05827 0.06071 0.06206 0.09413 0.09473 0.09683 0.10914 0.11800 0.12835 0.12949 0.13123 0.13338 0.14443 0.15744 0.15868 0.15997 0.16015 0.16152 0.16268 0.19750 0.21483 0.21869 0.22117 0.22229 0.22491 0.23022 0.23672 0.23847 0.24421 0.25140 0.26139 0.27898 0.29638 0.29653 0.30460 0.31575 0.31763 0.31959 0.32011 0.32049 0.32148 0.32236 0.32293 0.32545 0.32940 0.33085 0.33173 0.33258 0.33948 0.34049 0.34188 0.34250 0.34656 0.37039 0.39293 0.39611 0.41539 0.42061 0.43731 0.44047 0.44289 0.47006 0.49755 0.51352 0.52284 0.63875 0.81711 0.97361 RFO step: Lambda=-1.14824197D-06. 1 2 3 0.00136425 0.00000179 0.00000000 0.00000148 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.39386 2.78624 1.87083 2.40877 2.75328 1.89330 2.66363 2.79451 2.82880 2.72222 2.82590 2.65676 2.64162 2.62352 1.92970 2.81346 2.62438 2.89699 2.09329 2.10801 2.92012 2.08150 2.07919 2.93075 2.08062 2.08822 2.05977 2.09720 2.09843 2.08980 2.08637 2.08958 2.10281 2.08593 1.91486 1.86478 2.03340 2.07434 2.04500 2.04932 2.18515 2.04776 2.17080 2.10607 2.00629 2.07569 2.14753 2.05700 1.99203 1.86712 1.97413 1.87761 1.87401 1.87339 1.97904 1.87754 1.87350 1.90446 1.94050 1.88559 2.08529 2.17508 2.02282 2.00257 1.83146 1.89104 1.92458 1.89715 1.91527 2.12245 2.01505 2.14568 2.15878 2.12214 2.00222 1.88984 1.95053 1.91858 1.91575 1.88867 1.89952 1.94413 1.94126 1.91190 1.90474 1.88084 1.87883 1.97868 1.95591 1.83981 1.90556 1.89594 1.88383 -3.14034 -1.02822 1.08290 -0.78540 1.38142 -2.85698 -2.79720 0.26000 0.88517 -2.34082 2.76638 0.69169 -1.36732 -0.90672 -2.98140 1.24278 1.32530 -2.85039 -0.82491 -1.27198 0.83552 2.86099 -0.06336 3.07652 3.02992 -0.11339 1.92638 -0.18857 -2.23363 -1.17077 2.99747 0.95240 -3.03628 0.09419 0.05703 -3.09569 -0.06609 3.07782 3.06689 -0.07237 3.12914 -0.00159 -0.00429 -3.13501 -0.04195 3.10146 -3.10353 0.03988 -3.01535 0.12374 0.04270 -3.10140 1.48827 -0.64526 -2.71598 -2.72619 1.42347 -0.64726 -0.71459 -2.84812 1.36434 -1.02264 1.10649 -3.10181 -3.11488 -0.98574 1.08914 1.09028 -3.06378 -0.98889 1.59854 -0.59542 -2.64573 -2.62154 1.46769 -0.58262 -0.52130 -2.71526 1.51762 -0.00008 0.00010 -0.00006 -0.00002 0.00003 0.00007 -0.00001 0.00004 0.00007 0.00004 -0.00012 -0.00015 0.00011 0.00014 -0.00003 0.00001 0.00004 0.00000 -0.00005 -0.00003 0.00008 -0.00002 -0.00005 -0.00021 0.00006 -0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00004 -0.00005 0.00008 0.00007 0.00026 0.00013 -0.00018 0.00006 0.00007 -0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00022 0.00021 0.00001 0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00001 0.00006 0.00006 -0.00010 -0.00004 0.00001 0.00001 0.00005 -0.00011 0.00006 0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00001 -0.00006 0.00004 0.00003 -0.00005 0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00007 0.00001 0.00003 -0.00003 -0.00004 -0.00005 0.00007 -0.00002 0.00004 -0.00001 -0.00011 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00008 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00005 0.00004 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00003 0.00004 -0.00004 -0.00001 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00004 0.00004 0.00005 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00006 0.00008 0.00004 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00004 -0.00006 -0.00002 -0.00004 -0.00008 -0.00007 -0.00006 0.00004 -0.00002 -0.00014 -0.00005 -0.00007 0.00000 0.00004 0.00010 -0.00001 0.00003 0.00005 -0.00009 0.00005 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00005 0.00006 0.00002 0.00043 0.00004 0.00008 -0.00013 -0.00001 0.00004 -0.00002 -0.00010 0.00014 -0.00001 0.00036 -0.00014 0.00014 -0.00034 0.00000 -0.00008 0.00010 0.00024 -0.00021 0.00015 -0.00005 -0.00024 0.00001 0.00001 -0.00002 -0.00009 0.00003 -0.00003 0.00033 -0.00008 -0.00017 0.00000 -0.00006 0.00006 0.00003 0.00003 -0.00005 0.00022 0.00003 -0.00013 0.00015 -0.00034 0.00005 0.00007 -0.00009 0.00003 0.00009 -0.00001 -0.00009 -0.00016 0.00002 0.00008 -0.00004 0.00019 -0.00007 0.00091 0.00125 0.00126 -0.00088 -0.00104 -0.00107 -0.00051 -0.00001 -0.00160 -0.00110 0.00034 0.00064 0.00074 0.00128 0.00159 0.00169 0.00031 0.00072 0.00046 -0.00068 -0.00026 -0.00052 -0.00032 0.00015 -0.00042 0.00005 0.00030 -0.00008 0.00011 0.00038 0.00000 0.00020 -0.00038 0.00021 -0.00047 0.00012 -0.00009 -0.00020 0.00015 0.00003 0.00038 -0.00020 0.00016 -0.00042 0.00063 0.00014 0.00016 -0.00034 -0.00012 0.00000 0.00037 0.00049 0.00041 0.00014 0.00019 0.00022 -0.00005 0.00000 -0.00004 -0.00031 -0.00026 0.00040 0.00050 0.00036 -0.00007 0.00003 -0.00012 0.00016 0.00026 0.00011 0.00068 0.00080 0.00080 0.00089 0.00102 0.00102 0.00083 0.00096 0.00096 -0.00003 0.00008 -0.00003 0.00006 0.00018 0.00023 -0.00009 0.00014 0.00039 0.00012 -0.00015 -0.00026 0.00014 0.00003 -0.00002 0.00002 -0.00006 0.00015 -0.00017 -0.00007 0.00015 -0.00003 -0.00011 -0.00060 0.00016 -0.00003 0.00003 0.00000 -0.00008 0.00001 -0.00006 -0.00010 -0.00010 0.00022 0.00027 0.00128 0.00019 -0.00028 -0.00036 0.00027 -0.00021 -0.00003 -0.00003 0.00003 -0.00001 -0.00027 0.00021 0.00007 -0.00049 -0.00024 0.00031 0.00014 0.00018 0.00013 0.00001 0.00045 -0.00053 -0.00007 -0.00014 0.00031 0.00006 -0.00013 0.00007 0.00007 -0.00013 -0.00020 -0.00042 0.00034 0.00034 -0.00014 0.00017 -0.00003 -0.00030 0.00014 0.00018 -0.00040 0.00007 0.00005 -0.00019 0.00048 0.00002 0.00028 0.00009 0.00004 -0.00018 -0.00006 -0.00020 0.00057 -0.00017 0.00035 0.00007 -0.00104 0.00017 -0.00523 -0.00570 -0.00560 0.00418 0.00459 0.00491 0.00044 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-0.00030 -0.00090 -0.00102 -0.00068 -0.00111 -0.00123 -0.00089 -0.00079 -0.00091 -0.00057 2.39377 2.78631 1.87076 2.40875 2.75339 1.89347 2.66358 2.79463 2.82905 2.72230 2.82567 2.65650 2.64180 2.62365 1.92967 2.81352 2.62437 2.89706 2.09317 2.10795 2.92026 2.08148 2.07908 2.93016 2.08077 2.08818 2.05978 2.09718 2.09838 2.08984 2.08629 2.08948 2.10270 2.08615 1.91515 1.86612 2.03364 2.07408 2.04507 2.04963 2.18502 2.04761 2.17075 2.10614 2.00626 2.07532 2.14788 2.05706 1.99190 1.86674 1.97458 1.87741 1.87419 1.87345 1.97916 1.87823 1.87276 1.90453 1.94031 1.88566 2.08537 2.17495 2.02287 2.00255 1.83136 1.89081 1.92449 1.89742 1.91544 2.12231 2.01516 2.14571 2.15851 2.12230 2.00234 1.88965 1.95063 1.91850 1.91570 1.88881 1.89959 1.94448 1.94126 1.91197 1.90465 1.88077 1.87854 1.97909 1.95575 1.84024 1.90560 1.89509 1.88394 3.13852 -1.03266 1.07856 -0.78210 1.38496 -2.85314 -2.79727 0.26047 0.88497 -2.34048 2.76609 0.69200 -1.36709 -0.90697 -2.98107 1.24302 1.32546 -2.84957 -0.82404 -1.27200 0.83615 2.86168 -0.06450 3.07550 3.02947 -0.11372 1.92580 -0.18895 -2.23405 -1.17198 2.99645 0.95135 -3.03788 0.09569 0.05613 -3.09349 -0.06591 3.07815 3.06681 -0.07232 3.13072 -0.00303 -0.00245 -3.13620 -0.04227 3.10101 -3.10439 0.03889 -3.01478 0.12415 0.04378 -3.10047 1.48890 -0.64461 -2.71548 -2.72626 1.42342 -0.64745 -0.71461 -2.84812 1.36420 -1.02174 1.10753 -3.10108 -3.11498 -0.98571 1.08886 1.09016 -3.06376 -0.98919 1.59763 -0.59645 -2.64641 -2.62265 1.46646 -0.58351 -0.52209 -2.71617 1.51705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000058 0.005700 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.556534e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 15 15 16 16 16 17 17 11 15 33 14 17 34 8 9 10 11 12 14 13 14 27 11 13 15 18 19 16 20 21 17 22 23 24 25 26 28 29 30 31 32 1.2668 1.4744 0.99 1.2747 1.457 1.0019 1.4095 1.4788 1.4969 1.4405 1.4954 1.4059 1.3979 1.3883 1.0212 1.4888 1.3888 1.533 1.1077 1.1155 1.5453 1.1015 1.1003 1.5509 1.101 1.105 1.09 1.1098 1.1104 1.1059 1.1041 1.1058 1.1128 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 15 17 8 8 9 11 11 12 13 13 14 5 5 11 5 5 5 15 15 18 5 5 5 16 16 20 1 1 6 6 6 6 17 17 22 7 7 8 3 3 6 2 2 2 9 9 25 10 10 10 28 28 29 4 4 4 12 12 31 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 33 34 9 10 10 12 14 14 14 27 27 11 13 13 15 18 19 18 19 19 16 20 21 20 21 21 6 8 8 17 22 23 22 23 23 8 24 24 6 7 7 9 25 26 25 26 26 28 29 30 29 30 30 12 31 32 31 32 32 109.7135 106.8443 116.5052 118.851 117.1699 117.4174 125.1999 117.3281 124.3775 120.6691 114.9517 118.9284 123.0446 117.8576 114.1348 106.9781 113.1091 107.5794 107.373 107.3376 113.3909 107.5753 107.3438 109.1174 111.1824 108.0364 119.4785 124.6226 115.8988 114.7386 104.9348 108.3484 110.2703 108.6989 109.7367 121.6073 115.454 122.9386 123.6888 121.5895 114.7185 108.2799 111.757 109.9266 109.7644 108.2129 108.8345 111.3906 111.2258 109.544 109.1337 107.7643 107.6491 113.3697 112.0654 105.4136 109.1808 108.6294 107.9357 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 33 33 33 34 34 34 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 14 14 11 11 11 14 14 14 11 11 12 12 14 14 27 27 13 13 27 27 5 5 13 13 5 5 11 11 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 17 17 17 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 25 26 12 31 32 11 13 11 13 15 18 19 15 18 19 16 20 21 16 20 21 1 8 1 8 17 22 23 17 22 23 3 7 3 7 8 24 8 24 3 6 3 6 1 6 1 6 7 24 7 24 2 25 26 2 25 26 2 25 26 28 29 30 28 29 30 28 29 30 4 31 32 4 31 32 4 31 180.0718 -58.9125 62.0458 -45.0002 79.1495 -163.6928 -160.2677 14.8966 50.7164 -134.1192 158.5017 39.631 -78.3415 -51.951 -170.8217 71.2058 75.9339 -163.315 -47.264 -72.8792 47.8718 163.9229 -3.63 176.2718 173.6015 -6.4968 110.3735 -10.8041 -127.9776 -67.0801 171.7423 54.5687 -173.9661 5.3965 3.2676 -177.3698 -3.7869 176.3463 175.72 -4.1468 179.2865 -0.0908 -0.2457 -179.623 -2.4033 177.7006 -177.8191 2.2848 -172.7667 7.0899 2.4463 -177.697 85.2718 -36.9705 -155.6143 -156.1992 81.5586 -37.0852 -40.9431 -163.1853 78.1708 -58.593 63.3974 -177.7205 -178.4693 -56.479 62.4031 62.4683 -175.5414 -56.6593 91.5894 -34.1151 -151.589 -150.2031 84.0924 -33.3815 -29.8682 -155.5727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 226.1246999999999 AuxInfo=1/0/N:16,10,9,12,15,17,13,8,11,14,7,5,6,2,4,1,3/CRV:7.3,8.3,9.3,10.3,16.1,17.1/rA:34O1OO1ONNNC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s6s8;s6;s7s8;s3s6s7;s2s9;s10;s4s12;s9;s9;s10;s10;s12;s12;s13;s15;s15;s7;s16;s16;s16;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.677533 0.000000 4.609322 8.569791 0.000000 4.980672 9.965597 2.885968 0.000000 2.830456 3.173243 5.509488 6.882795 0.000000 2.276025 6.904999 2.333959 3.342699 3.735537 0.000000 4.063454 6.577547 2.281782 4.777629 3.754875 2.403496 0.000000 2.427127 4.537164 4.093665 5.681865 1.430236 2.472779 2.412517 0.000000 4.290310 2.362551 6.308976 7.923024 1.495394 4.898452 4.267055 2.475335 0.000000 2.992349 3.161182 6.364303 7.646200 1.497903 4.407079 4.751567 2.458183 2.501891 0.000000 1.210709 5.582931 3.656617 4.613339 2.444985 1.444326 2.857326 1.491898 3.779124 3.035429 0.000000 2.733276 8.090049 2.805152 2.441174 4.965596 1.496288 3.765874 3.856048 6.236378 5.443078 2.527183 0.000000 3.617117 5.185186 3.570524 5.734621 2.484143 2.796979 1.405365 1.362548 2.899483 3.543640 2.481319 4.293070 0.000000 3.592180 7.371594 1.221181 3.434546 4.292902 1.416399 1.416420 2.875090 5.143330 5.156368 2.530769 2.485030 2.474390 0.000000 4.974936 1.444090 7.591173 8.872852 2.463377 6.002959 5.677702 3.723747 1.537510 3.094545 4.764301 7.197780 4.356415 6.426064 0.000000 3.899846 3.862451 6.519330 8.185126 2.548710 4.858547 4.827181 3.031034 3.218515 1.527017 3.731061 5.947808 3.696938 5.375556 4.101084 0.000000 3.708120 8.820611 3.130461 1.427089 5.791171 2.517095 4.433707 4.736896 6.923517 6.498577 3.522637 1.537126 5.083354 3.140559 7.752630 7.197175 0.000000 4.641436 3.248279 5.884081 7.580440 2.147050 4.799766 3.825103 2.588332 1.110904 3.447032 3.925992 6.187008 2.605716 4.806082 2.166691 4.095951 6.699207 0.000000 4.969813 2.355917 6.743045 8.626344 2.185143 5.480007 4.568322 3.018510 1.115488 2.713928 4.413614 6.869753 3.183947 5.597417 2.169017 2.897378 7.697229 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0.81419 0.73009 0.65303 0.93196 0.90755 0.79144 0.17533 0.12588 0.09225 1.17448 0.81389 0.79112 0.22759 0.85892 0.84575 0.81108 0.06547 0.11245 0.13216 1.17433 0.81419 0.73522 0.64775 0.83382 0.90677 0.89164 0.08639 0.16629 0.12622 1.17429 0.81418 0.75001 0.48079 0.83272 0.91138 0.87320 0.05932 0.14705 0.23972 1.17439 0.81439 0.78994 0.13723 0.86818 0.84366 0.81746 0.03965 0.15816 0.15941 1.17442 0.81418 0.74895 0.61730 0.77001 0.93221 0.88524 0.05818 0.18085 0.17290 1.17421 0.81436 0.72700 0.66790 0.92608 0.89234 0.90967 0.22063 0.14979 0.21254 1.17439 0.81428 0.74840 0.58196 0.79999 0.87582 0.92034 0.10392 0.12944 0.16837 0.51286 0.27695 0.50742 0.26639 0.50862 0.24521 0.50523 0.22196 0.49957 0.25049 0.50169 0.23810 0.51286 0.21810 0.51352 0.25929 0.51930 0.27911 0.48726 0.17239 0.51428 0.26243 0.51484 0.26528 0.51160 0.25898 0.51592 0.28300 0.51488 0.26143 0.49666 0.15649 0.47126 0.15684 -5.9451 -1.6576 2.2627 6.5736 -122.1319 -94.7257 -95.4169 -6.5567 -7.2325 -0.7601 -18.0404 9.3658 8.6746 -6.5567 -7.2325 -0.7601 -186.6741 -23.2095 0.0976 -19.2605 47.8414 3.5439 -5.0859 -6.7211 19.6783 -15.7184 -5826.1522 -759.8115 -713.4836 -302.0899 22.9014 70.2768 18.6231 132.1787 47.5853 -869.1013 -890.5319 -243.6906 61.9532 19.0912 6.4791 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 0 226.1246999999999 AuxInfo=1/0/N:16,10,9,12,15,17,13,8,11,14,7,5,6,2,4,1,3/CRV:7.3,8.3,9.3,10.3,16.1,17.1/rA:34O1OO1ONNNC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s6s8;s6;s7s8;s3s6s7;s2s9;s10;s4s12;s9;s9;s10;s10;s12;s12;s13;s15;s15;s7;s16;s16;s16;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.775847 0.000000 4.698378 8.664428 0.000000 5.046688 10.180744 2.748134 0.000000 2.897086 3.198517 5.589393 6.997685 0.000000 2.340059 6.967217 2.364181 3.364815 3.772927 0.000000 4.083750 6.565610 2.325111 4.705190 3.735817 2.352933 0.000000 2.442224 4.543888 4.184320 5.734731 1.409532 2.482999 2.432618 0.000000 4.330950 2.437623 6.364721 8.030239 1.478790 4.913425 4.223040 2.456430 0.000000 2.960080 3.077499 6.501788 7.693834 1.496937 4.438121 4.866979 2.502773 2.539544 0.000000 1.266778 5.664271 3.695489 4.639013 2.496710 1.440539 2.820390 1.488821 3.804956 3.063914 0.000000 2.762717 8.166927 2.813051 2.514080 5.004300 1.495400 3.721179 3.850851 6.263383 5.412859 2.509032 0.000000 3.649326 5.169387 3.620923 5.714488 2.459729 2.768255 1.397885 1.388764 2.849476 3.680554 2.465269 4.262872 0.000000 3.649062 7.407670 1.274666 3.388300 4.317281 1.405897 1.388308 2.910877 5.140820 5.243777 2.527160 2.478530 2.464362 0.000000 5.156829 1.474417 7.774938 9.217134 2.528019 6.175110 5.701655 3.782929 1.533023 3.035395 4.933032 7.416556 4.351525 6.545893 0.000000 3.982798 3.411515 6.895627 8.383045 2.542696 5.054398 5.213390 3.236008 3.225474 1.545259 3.898845 6.040850 4.072649 5.690732 3.843186 0.000000 3.748846 9.117754 3.089993 1.456971 5.968924 2.565644 4.436044 4.838556 7.115421 6.547904 3.571647 1.550884 5.137963 3.155460 8.188152 7.368728 0.000000 4.589883 3.348076 5.960106 7.661352 2.090582 4.796548 3.816548 2.562471 1.107721 3.443968 3.895491 6.192207 2.588106 4.816826 2.145457 4.213642 6.854727 0.000000 5.013388 2.502795 6.618134 8.555634 2.173951 5.365126 4.364564 2.932756 1.115509 2.950704 4.373914 6.767458 3.001711 5.430446 2.148432 3.075910 7.741811 1.791053 0.000000 3.704723 2.422770 7.471959 8.560003 2.109469 5.387945 5.777906 3.377716 2.693349 1.101485 3.967972 6.323786 4.523096 6.206244 2.577272 2.171628 7.352368 3.658846 3.193800 0.000000 2.153446 4.081141 6.262409 7.108667 2.105553 4.014736 4.979307 2.672598 3.426384 1.100258 2.645330 4.738179 4.003996 5.057380 3.932985 2.197060 5.875783 4.168646 3.948606 1.781659 0.000000 2.195035 7.892300 3.871076 3.399167 4.856555 2.072946 4.420530 3.934730 6.238748 4.992402 2.461727 1.101015 4.665353 3.346659 7.247014 5.678496 2.191034 6.323733 6.798915 5.838312 4.155582 0.000000 3.606960 8.829799 2.724803 2.573345 5.691658 2.120782 3.997508 4.476954 6.932182 6.023913 3.266323 1.105041 4.708498 2.708273 8.174230 6.410344 2.173756 6.897278 7.296335 7.008858 5.378147 1.804185 0.000000 4.598838 4.845828 4.434734 6.695784 2.765933 3.852150 2.109939 2.182399 2.584927 4.013998 3.484628 5.345347 1.089981 3.399424 4.079676 4.223693 6.191761 2.247360 2.435567 4.727837 4.581994 5.744548 5.744180 0.000000 4.776076 2.149089 7.848166 8.972343 2.640984 6.078429 5.969694 3.892751 2.175410 3.026786 4.774544 7.181468 4.695693 6.624398 1.109788 4.176808 7.842911 2.629171 3.062145 2.411739 3.684987 6.914173 8.035885 4.651158 0.000000 6.064200 2.126731 8.248488 9.776584 3.420639 6.868253 6.115097 4.507853 2.155773 4.117580 5.732293 8.165061 4.823448 7.075088 1.110439 4.843994 8.827645 2.314144 2.585296 3.684111 5.009027 8.090761 8.933707 4.375529 1.805657 0.000000 5.102382 7.163880 2.491938 5.093225 4.560270 3.262877 1.021155 3.353615 4.808395 5.744803 3.840494 4.513434 2.110231 2.041143 6.288387 5.984132 5.080128 4.281027 4.816005 6.626663 5.943137 5.314216 4.662855 2.390507 6.654314 6.563924 0.000000 3.849783 4.330464 6.149364 7.765177 2.817752 4.480894 4.599765 3.006519 3.631448 2.203929 3.561206 5.457621 3.648182 5.015316 4.576362 1.105873 6.872020 4.454658 3.382966 3.101447 2.576946 5.205896 5.674840 3.890795 4.950043 5.514621 5.340456 0.000000 4.889500 2.818874 7.434157 9.142991 2.851022 5.780324 5.524159 3.694496 2.994977 2.200480 4.654637 6.902860 4.282948 6.227293 3.488557 1.104059 8.189955 4.028946 2.541092 2.505124 3.115199 6.636590 7.269940 4.147398 4.077430 4.361721 6.170176 1.800636 0.000000 4.444331 3.922888 7.709527 9.006212 3.483100 5.768056 6.193503 4.193235 4.209603 2.180306 4.612447 6.566958 5.117941 6.536828 4.584199 1.105756 7.933056 5.235095 4.092728 2.518726 2.512363 6.056210 6.892834 5.321367 4.800362 5.618230 6.992905 1.786568 1.783792 0.000000 3.603208 8.633587 3.340105 2.139884 5.567071 2.654956 4.278046 4.529731 6.603603 6.295904 3.403546 2.185744 4.850990 3.206167 7.585100 7.289293 1.112761 6.241375 7.331733 7.000778 5.700844 2.688555 3.059365 5.860424 7.180541 8.146704 4.930531 6.919439 8.041221 7.924189 0.000000 4.117108 9.722737 4.138566 2.048437 6.642729 3.440211 5.485231 5.629919 7.870833 7.049776 4.250018 2.171957 6.092478 4.205541 8.839776 7.908748 1.103828 7.683333 8.546556 7.796206 6.251704 2.361692 2.677842 7.163955 8.394811 9.531617 6.166065 7.461383 8.805178 8.354150 1.792535 0.000000 6.474480 0.990003 9.566831 10.977515 4.051913 7.817148 7.491328 5.430068 3.307764 3.830314 6.477383 8.968101 6.100454 8.308221 2.034395 4.219662 9.866566 4.113392 3.447371 2.981679 4.742069 8.636338 9.674525 5.780454 2.422016 2.414216 8.091729 5.206408 3.653694 4.563318 9.336880 10.421422 0.000000 5.053229 9.833102 1.821284 1.001891 6.659172 3.026993 3.947824 5.319244 7.596705 7.454669 4.409752 2.568451 5.089873 2.678355 8.876363 8.040854 1.993119 7.188838 8.028092 8.368700 6.988167 3.619329 2.504771 6.011872 8.746235 9.392512 4.222255 7.361750 8.723580 8.740024 2.509836 2.859176 10.673625 0.000000 1.0557574 0.2202887 0.2030677 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 47379 LenC2= 8294 LenP2D= 27085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.50D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -854.925486056633 -855.018777130194 -0.093291073561 -855.131038915890 -0.112261785696 -854.389292179366 0.741746736524 -855.283123592550 -0.893831413184 -855.332444930877 -0.049321338327 -855.335821300130 -0.003376369253 -855.336319642694 -0.000498342564 -855.336348358467 -0.000028715773 -855.336354694080 -0.000006335612 -855.336521335612 -0.000166641532 -855.336521150289 0.000000185323 -855.336521620440 -0.000000470151 -855.336521747875 -0.000000127435 -855.336521792808 -0.000000044933 -855.336521794636 -0.000000001828 -855.336521794702 -0.000000000066 -855.336521794681 0.000000000021 -855.336521795 18 8.519289601024e+02 -4.579513313220e+03 1.582777634547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33898965e+00 -6.52144312e-01 8.90200200e-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 34 8 8 8 8 7 7 7 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 -0.019501740 0.065442041 -0.035179012 -0.016107778 -0.007930957 -0.014366359 0.068097993 -0.019072622 0.004864413 0.026116065 -0.013473066 0.006765051 0.001259535 -0.022417397 0.005288474 -0.000926956 -0.012423322 0.002737446 -0.007789874 0.014006975 -0.007978491 -0.007919758 0.028035474 -0.008573647 0.007819341 0.011158788 0.003467784 -0.002248944 0.024562616 -0.006342597 0.021220842 -0.063046043 0.031587874 -0.009021144 0.002555655 -0.009991647 0.007606569 -0.015421097 0.008302941 -0.059365019 0.011275089 -0.000167338 -0.001697757 -0.005931498 0.004355730 -0.002372460 -0.004145324 -0.001225342 0.006162403 0.006630177 -0.002711548 0.001478192 0.002122629 -0.005245711 -0.000088727 0.002596189 0.002763438 0.006776548 -0.004904542 -0.000320517 -0.004854771 -0.006201322 0.004623095 -0.002311014 -0.008515787 0.008631543 -0.002649372 0.003784362 0.006570744 0.001224502 0.001661971 -0.000731112 0.008445281 -0.002049227 0.002396109 0.004780753 -0.000034784 0.005721736 0.004482855 0.002561974 -0.001536273 0.006144223 -0.002523394 -0.000666692 -0.004298488 -0.003862024 0.003213466 -0.002289055 0.002685680 -0.004144649 -0.008898892 0.003852871 -0.000666597 -0.006847578 -0.000379334 0.000097630 -0.009218605 0.009045025 0.000577160 -0.003207173 0.000354225 -0.002117100 0.068097993 0.015958151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.357300551378 -855.357339425840 -0.000038874462 -855.357336265100 0.000003160740 -855.357339994071 -0.000003728971 -855.357340087890 -0.000000093819 -855.357340105184 -0.000000017295 -855.357340106993 -0.000000001809 -855.357340107206 -0.000000000213 -855.357340107181 0.000000000025 -855.357340107 9 8.514342820523e+02 -4.561925370589e+03 1.574163601760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 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 -18.776896 -18.757980 -18.754736 -18.720229 -14.075177 -14.068755 -14.026820 -10.052616 -10.025214 -9.969152 -9.967156 -9.965338 -9.947183 -9.934857 -9.933181 -9.917475 -9.880307 -0.995269 -0.964938 -0.942814 -0.904247 -0.893894 -0.871289 -0.861337 -0.731472 -0.702214 -0.688599 -0.660714 -0.620741 -0.614261 -0.584943 -0.569044 -0.541076 -0.519205 -0.507031 -0.484479 -0.466420 -0.456273 -0.440964 -0.430497 -0.426601 -0.415555 -0.396641 -0.390638 -0.383390 -0.381223 -0.372664 -0.368855 -0.362433 -0.357109 -0.344957 -0.343289 -0.334942 -0.319832 -0.314195 -0.300391 -0.296897 -0.271164 -0.250541 -0.247925 -0.236693 -0.228028 -0.220802 -0.189859 -0.174888 -0.081065 -0.042236 0.019904 0.025526 0.048148 0.075413 0.078080 0.081102 0.092377 0.094424 0.102165 0.104769 0.112028 0.120678 0.123648 0.131616 0.134203 0.144262 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22.605872 22.609954 22.642094 22.661547 31.436865 31.482943 31.571339 41.456643 41.530199 41.540327 41.556626 29.119229 29.117723 29.117021 29.118494 22.044207 22.045078 22.047455 15.958595 15.956661 15.955191 15.955883 15.959594 15.957573 15.957374 15.960262 15.958269 15.957145 2.213992 2.535027 2.532702 2.223726 2.507893 1.908656 2.159118 1.740417 1.518141 1.626672 1.623744 1.710627 1.816296 1.478183 1.601206 1.536561 1.508111 1.520962 1.453350 1.305202 1.257094 1.496354 1.338261 1.797541 1.431803 1.467829 1.553476 1.417172 1.460456 1.618371 1.906026 1.619169 1.229245 1.341753 1.401160 1.568991 1.278026 1.480129 1.199611 2.025247 2.101495 2.223605 1.852852 2.186368 2.285727 2.416743 2.215379 1.840914 1.927840 2.209688 1.409558 1.289071 2.186564 1.490130 1.666770 1.678286 1.546925 1.649161 1.694918 1.554071 1.667385 1.313582 1.443470 1.421576 1.415417 1.514860 1.756318 1.330320 1.612333 1.605798 1.222143 1.528493 1.544832 1.261882 1.357580 1.402005 1.474063 1.635132 1.866124 1.264299 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8.514342820523D+02 PT3233.200S 2018-01-11T01:23:38.000+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 34 O O O O N N N 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 -0.210313 -0.458314 -0.266579 -0.444678 -0.185223 -0.240453 -0.383954 0.290809 -0.358677 -0.396042 0.167096 -0.382624 -0.282669 0.197531 -0.354252 -0.694509 -0.316934 0.210191 0.226197 0.246167 0.272815 0.249934 0.260213 0.269041 0.227191 0.201583 0.340352 0.223286 0.219876 0.229420 0.201080 0.223684 0.346848 0.371904 0.00000 -14.06876 -14.02682 -10.05262 -10.02521 -9.96915 -9.96716 -9.96534 -9.94718 -9.93486 -9.93318 -9.91748 -9.88031 -0.99527 -0.96494 -0.94281 -0.90425 -0.89389 -0.87129 -0.86134 -0.73147 -0.70221 -0.68860 -0.66071 -0.62074 -0.61426 -0.58494 -0.56904 -0.54108 -0.51921 -0.50703 -0.48448 -0.46642 -0.45627 -0.44096 -0.43050 -0.42660 -0.41555 -0.39664 -0.39064 -0.38339 -0.38122 -0.37266 -0.36886 -0.36243 -0.35711 -0.34496 -0.34329 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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 -18.77690 -18.75798 -18.75474 -18.72023 -14.07518 -14.06876 -14.02682 -10.05262 -10.02521 -9.96915 -9.96716 -9.96534 -9.94718 -9.93486 -9.93318 -9.91748 -9.88031 -0.99527 -0.96494 -0.94281 -0.90425 -0.89389 -0.87129 -0.86134 -0.73147 -0.70221 -0.68860 -0.66071 -0.62074 -0.61426 -0.58494 -0.56904 -0.54108 -0.51921 -0.50703 -0.48448 -0.46642 -0.45627 -0.44096 -0.43050 -0.42660 -0.41555 -0.39664 -0.39064 -0.38339 -0.38122 -0.37266 -0.36886 -0.36243 -0.35711 -0.34496 -0.34329 -0.33494 -0.31983 -0.31420 -0.30039 -0.29690 -0.27116 -0.25054 -0.24792 -0.23669 -0.22803 -0.22080 -0.18986 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|34 H 1S|2S 1.13252 0.85917 0.97257 0.86690 1.30160 1.02612 1.04977 0.44448 0.26171 0.34556 1.13237 0.85950 0.94415 0.92101 1.01541 1.22496 1.19293 0.25205 0.46665 0.45308 1.13247 0.85927 0.96274 0.87376 1.03885 1.19221 1.16372 0.24219 0.42664 0.43014 1.13232 0.85953 0.94341 0.90004 1.09785 1.03934 1.31038 0.40049 0.24768 0.51665 1.15920 0.83102 0.81425 0.76839 0.92620 1.16095 0.97247 0.07846 0.33684 0.13131 1.15928 0.83094 0.82944 0.71890 0.98153 1.02001 1.06378 0.11208 0.19252 0.31369 1.15910 0.83118 0.82718 0.71590 0.98020 1.05885 1.09816 0.05467 0.27905 0.34918 1.17428 0.81418 0.75434 0.32977 0.84892 0.88011 0.87546 -0.09889 -0.03689 0.13334 1.17430 0.81420 0.73282 0.62774 0.88013 0.90653 0.85714 0.07362 0.15343 0.12078 1.17432 0.81420 0.73223 0.65705 0.94386 0.90172 0.78805 0.14960 0.13390 0.08548 1.17453 0.81395 0.78844 0.25403 0.85027 0.83272 0.80549 0.07692 0.09313 0.14789 1.17432 0.81419 0.73642 0.64242 0.84011 0.92425 0.87443 0.07727 0.17129 0.13283 1.17427 0.81423 0.74896 0.47952 0.82657 0.89570 0.89568 0.06639 0.16111 0.24092 1.17440 0.81443 0.78852 0.14385 0.86352 0.83340 0.82045 0.01915 0.15905 0.17007 1.17442 0.81419 0.74234 0.63770 0.79742 0.93679 0.84503 0.08229 0.19129 0.14504 1.17425 0.81438 0.72619 0.67654 0.91885 0.88900 0.90029 0.21717 0.16867 0.19975 1.17442 0.81430 0.74374 0.59470 0.80670 0.85540 0.91923 0.10930 0.10725 0.17914 0.51283 0.27346 0.50832 0.27364 0.51653 0.24465 0.50920 0.20673 0.50523 0.24563 0.50692 0.23351 0.51459 0.21066 0.51127 0.27139 0.51502 0.28238 0.48717 0.16614 0.51044 0.27802 0.51007 0.24881 0.50896 0.27062 0.51243 0.29599 0.51586 0.26439 0.48858 0.15908 0.46493 0.16310 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 34 O O O O N N N 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 -0.260385 -0.462122 -0.321974 -0.447689 -0.179090 -0.222162 -0.353478 0.325393 -0.340684 -0.380420 0.162650 -0.387527 -0.303346 0.213145 -0.366500 -0.685083 -0.304186 0.213716 0.218045 0.238819 0.284075 0.249139 0.259572 0.274752 0.217338 0.202598 0.346686 0.211544 0.241118 0.220414 0.191579 0.219751 0.352342 0.371969 0.00000 -3.01941109e+00 -5.97385608e-01 1.10053978e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6746 -1.5184 2.7973 8.3084 -121.3114 -98.4600 -94.0424 -5.8179 -11.4150 -2.1124 -16.7068 6.1446 10.5622 -5.8179 -11.4150 -2.1124 -281.9582 -22.9436 -1.6507 -11.3493 55.6233 14.3973 -10.4497 -9.5347 15.2559 -11.8201 -5960.5154 -702.8958 -720.8615 -258.0365 -125.2692 96.2811 74.5040 105.6689 92.4714 -950.8213 -926.9242 -222.9807 67.8359 27.6979 10.5827 0 -855.3573401 7.921E-9 7.29E-5 -12.421107,4.5683591,7.8527479,-4.3254762,-8.486793,-1.5704812 C01 [X(C10H17N3O4)] -3.0194111 -0.5973856 1.1005398 @ -0.000058632 -0.000078986 0.000041611 -0.000111853 0.000059377 -0.000024576 -0.000022918 -0.000028384 -0.000090825 -0.000133971 0.000048427 0.000057579 0.000180611 0.000023252 0.000079784 0.000154938 -0.000017987 -0.000050469 -0.000026874 -0.000132640 0.000068313 -0.000061140 -0.000002035 0.000050649 -0.000068242 -0.000087478 -0.000076050 -0.000139089 0.000126521 0.000049994 -0.000009758 0.000066632 -0.000061656 0.000184631 0.000023479 0.000173174 -0.000063980 -0.000039794 -0.000036347 0.000074704 0.000278858 0.000032609 0.000110074 0.000076424 0.000114251 0.000065731 0.000034527 -0.000043318 -0.000075581 -0.000118323 0.000028473 -0.000025006 0.000045310 -0.000038604 -0.000007810 0.000019619 0.000063272 0.000014939 0.000022649 -0.000078094 0.000034299 -0.000053235 0.000083377 -0.000056672 0.000016480 -0.000047153 -0.000036218 0.000007524 0.000026874 -0.000008712 -0.000023438 -0.000041009 0.000019546 -0.000032094 -0.000002795 -0.000016073 -0.000027139 -0.000020446 0.000025350 0.000015269 -0.000041412 -0.000013458 -0.000040903 -0.000036687 -0.000001770 0.000027738 -0.000049969 -0.000025297 -0.000032193 0.000035893 0.000028379 -0.000033281 -0.000034162 -0.000051091 0.000062596 -0.000104414 0.000017487 -0.000078735 -0.000011534 0.000103461 -0.000128038 -0.000016335 226.1246999999999 AuxInfo=1/0/N:16,10,9,12,15,17,13,8,11,14,7,5,6,2,4,1,3/CRV:7.3,8.3,9.3,10.3,16.1,17.1/rA:34O1OO1ONNNC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s6s8;s6;s7s8;s3s6s7;s2s9;s10;s4s12;s9;s9;s10;s10;s12;s12;s13;s15;s15;s7;s16;s16;s16;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000238869 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1246999999999 0 1 AuxInfo=1/0/N:16,10,9,12,15,17,13,8,11,14,7,5,6,2,4,1,3/CRV:7.3,8.3,9.3,10.3,16.1,17.1/rA:34O1OO1ONNNC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s6s8;s6;s7s8;s3s6s7;s2s9;s10;s4s12;s9;s9;s10;s10;s12;s12;s13;s15;s15;s7;s16;s16;s16;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12678.inp" -scrdir="/scratch/" chk=000238869-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 000238869 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 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 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| 0.000437 0.000104 0.046723 0.015536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.636971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.9701269359 204 476 204 65 65 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 34 34 34 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 0 226.1246999999999 AuxInfo=1/0/N:16,10,9,12,15,17,13,8,11,14,7,5,6,2,4,1,3/CRV:7.3,8.3,9.3,10.3,16.1,17.1/rA:34O1OO1ONNNC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s6s8;s6;s7s8;s3s6s7;s2s9;s10;s4s12;s9;s9;s10;s10;s12;s12;s13;s15;s15;s7;s16;s16;s16;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.775848 0.000000 4.698378 8.664427 0.000000 5.046687 10.180744 2.748134 0.000000 2.897087 3.198517 5.589393 6.997684 0.000000 2.340060 6.967217 2.364181 3.364814 3.772927 0.000000 4.083751 6.565609 2.325111 4.705190 3.735817 2.352933 0.000000 2.442224 4.543888 4.184320 5.734731 1.409531 2.482999 2.432618 0.000000 4.330951 2.437622 6.364721 8.030240 1.478790 4.913425 4.223040 2.456430 0.000000 2.960081 3.077498 6.501788 7.693834 1.496938 4.438122 4.866980 2.502774 2.539545 0.000000 1.266778 5.664271 3.695489 4.639013 2.496710 1.440539 2.820391 1.488821 3.804956 3.063914 0.000000 2.762716 8.166927 2.813051 2.514080 5.004300 1.495400 3.721180 3.850851 6.263384 5.412859 2.509032 0.000000 3.649326 5.169387 3.620922 5.714487 2.459729 2.768254 1.397885 1.388764 2.849477 3.680555 2.465269 4.262872 0.000000 3.649063 7.407670 1.274665 3.388300 4.317281 1.405898 1.388308 2.910877 5.140820 5.243777 2.527160 2.478531 2.464361 0.000000 5.156830 1.474418 7.774938 9.217134 2.528019 6.175110 5.701655 3.782929 1.533023 3.035396 4.933032 7.416556 4.351525 6.545893 0.000000 3.982799 3.411515 6.895627 8.383045 2.542697 5.054398 5.213390 3.236009 3.225475 1.545260 3.898845 6.040850 4.072649 5.690733 3.843187 0.000000 3.748846 9.117754 3.089992 1.456971 5.968923 2.565643 4.436044 4.838556 7.115422 6.547904 3.571647 1.550884 5.137962 3.155460 8.188152 7.368729 0.000000 4.589884 3.348076 5.960105 7.661352 2.090581 4.796547 3.816548 2.562471 1.107722 3.443969 3.895492 6.192207 2.588107 4.816826 2.145457 4.213643 6.854727 0.000000 5.013389 2.502795 6.618134 8.555634 2.173952 5.365126 4.364564 2.932756 1.115509 2.950704 4.373914 6.767458 3.001712 5.430446 2.148432 3.075911 7.741810 1.791053 0.000000 3.704724 2.422769 7.471958 8.560002 2.109469 5.387945 5.777906 3.377716 2.693349 1.101484 3.967972 6.323786 4.523096 6.206245 2.577272 2.171629 7.352368 3.658846 3.193800 0.000000 2.153446 4.081141 6.262408 7.108667 2.105553 4.014735 4.979307 2.672597 3.426384 1.100258 2.645330 4.738178 4.003996 5.057380 3.932985 2.197061 5.875783 4.168646 3.948606 1.781659 0.000000 2.195035 7.892301 3.871076 3.399167 4.856555 2.072946 4.420531 3.934730 6.238749 4.992403 2.461728 1.101015 4.665353 3.346660 7.247015 5.678497 2.191034 6.323734 6.798916 5.838312 4.155582 0.000000 3.606959 8.829798 2.724803 2.573345 5.691658 2.120782 3.997508 4.476954 6.932182 6.023913 3.266322 1.105040 4.708497 2.708274 8.174230 6.410344 2.173756 6.897278 7.296335 7.008858 5.378146 1.804184 0.000000 4.598839 4.845828 4.434733 6.695784 2.765933 3.852150 2.109939 2.182400 2.584927 4.013998 3.484628 5.345347 1.089981 3.399424 4.079676 4.223693 6.191761 2.247359 2.435567 4.727837 4.581993 5.744549 5.744180 0.000000 4.776076 2.149090 7.848166 8.972343 2.640984 6.078429 5.969694 3.892751 2.175410 3.026787 4.774545 7.181468 4.695694 6.624399 1.109788 4.176809 7.842911 2.629171 3.062146 2.411739 3.684988 6.914174 8.035885 4.651158 0.000000 6.064201 2.126731 8.248487 9.776584 3.420639 6.868253 6.115097 4.507853 2.155772 4.117580 5.732293 8.165061 4.823448 7.075088 1.110439 4.843995 8.827645 2.314143 2.585295 3.684111 5.009027 8.090761 8.933706 4.375528 1.805658 0.000000 5.102383 7.163880 2.491938 5.093225 4.560270 3.262877 1.021155 3.353616 4.808396 5.744804 3.840495 4.513434 2.110231 2.041143 6.288387 5.984133 5.080128 4.281027 4.816005 6.626663 5.943137 5.314216 4.662855 2.390507 6.654314 6.563924 0.000000 3.849784 4.330464 6.149364 7.765176 2.817752 4.480894 4.599765 3.006519 3.631449 2.203930 3.561206 5.457621 3.648181 5.015316 4.576363 1.105874 6.872020 4.454658 3.382967 3.101447 2.576947 5.205896 5.674840 3.890795 4.950043 5.514621 5.340456 0.000000 4.889500 2.818873 7.434156 9.142990 2.851022 5.780324 5.524159 3.694495 2.994978 2.200479 4.654636 6.902860 4.282948 6.227293 3.488557 1.104058 8.189955 4.028946 2.541092 2.505123 3.115199 6.636589 7.269939 4.147398 4.077430 4.361721 6.170177 1.800636 0.000000 4.444331 3.922889 7.709526 9.006212 3.483101 5.768056 6.193503 4.193235 4.209603 2.180306 4.612446 6.566958 5.117940 6.536828 4.584200 1.105756 7.933055 5.235095 4.092728 2.518726 2.512363 6.056210 6.892833 5.321367 4.800363 5.618231 6.992905 1.786568 1.783792 0.000000 3.603208 8.633587 3.340106 2.139884 5.567071 2.654957 4.278047 4.529731 6.603604 6.295905 3.403547 2.185744 4.850991 3.206167 7.585101 7.289294 1.112761 6.241375 7.331734 7.000778 5.700844 2.688556 3.059365 5.860424 7.180541 8.146705 4.930531 6.919440 8.041221 7.924189 0.000000 4.117108 9.722737 4.138566 2.048436 6.642728 3.440211 5.485231 5.629919 7.870833 7.049776 4.250018 2.171957 6.092478 4.205541 8.839776 7.908748 1.103828 7.683333 8.546556 7.796206 6.251704 2.361691 2.677841 7.163954 8.394812 9.531617 6.166065 7.461383 8.805178 8.354150 1.792535 0.000000 6.474480 0.990003 9.566830 10.977514 4.051913 7.817147 7.491328 5.430067 3.307763 3.830313 6.477383 8.968100 6.100454 8.308221 2.034395 4.219661 9.866565 4.113392 3.447371 2.981678 4.742068 8.636337 9.674524 5.780454 2.422016 2.414216 8.091729 5.206408 3.653694 4.563318 9.336881 10.421422 0.000000 5.053229 9.833102 1.821284 1.001890 6.659172 3.026993 3.947825 5.319244 7.596706 7.454670 4.409753 2.568452 5.089873 2.678356 8.876363 8.040855 1.993118 7.188838 8.028092 8.368700 6.988167 3.619329 2.504771 6.011872 8.746235 9.392511 4.222255 7.361750 8.723579 8.740024 2.509836 2.859176 10.673625 0.000000 C10H17N3O4 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 0 226.1246999999999 AuxInfo=1/0/N:16,10,9,12,15,17,13,8,11,14,7,5,6,2,4,1,3/CRV:7.3,8.3,9.3,10.3,16.1,17.1/rA:34O1OO1ONNNC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s6s8;s6;s7s8;s3s6s7;s2s9;s10;s4s12;s9;s9;s10;s10;s12;s12;s13;s15;s15;s7;s16;s16;s16;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0557573 0.2202887 0.2030677 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= 47379 LenC2= 8294 LenP2D= 27085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.50D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -854.945039932934 -855.015776619809 -0.070736686875 -855.130601365095 -0.114824745287 -854.282285120444 0.848316244652 -855.301008542153 -1.018723421709 -855.352078406670 -0.051069864518 -855.356552605537 -0.004474198866 -855.357217067868 -0.000664462331 -855.357274321444 -0.000057253576 -855.357286162892 -0.000011841447 -855.357328512209 -0.000042349317 -855.357327980928 0.000000531281 -855.357328804090 -0.000000823162 -855.357328859211 -0.000000055122 -855.357328931783 -0.000000072571 -855.357328936433 -0.000000004650 -855.357328936570 -0.000000000137 -855.357328936587 -0.000000000017 -855.357328936566 0.000000000021 -855.357328937 19 8.514342386959e+02 -4.561924784683e+03 1.574163090115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942003. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.04D-15 1.00D-09 XBig12= 3.62D+02 1.20D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.04D-15 1.00D-09 XBig12= 1.49D+02 2.10D+00. 102 vectors produced by pass 2 Test12= 9.04D-15 1.00D-09 XBig12= 6.35D-01 7.57D-02. 102 vectors produced by pass 3 Test12= 9.04D-15 1.00D-09 XBig12= 2.25D-04 1.23D-03. 64 vectors produced by pass 4 Test12= 9.04D-15 1.00D-09 XBig12= 2.01D-08 1.38D-05. 7 vectors produced by pass 5 Test12= 9.04D-15 1.00D-09 XBig12= 2.40D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 9.04D-15 1.00D-09 XBig12= 6.68D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 481 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.730 12.163 143.714 5.278 5.171 98.649 339.848 63.075 330.817 24.123 36.058 157.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2187.500S 2018-01-11T01:32:52.000+01:00 -18.77690 -18.75798 -18.75474 -18.72023 -14.07518 -14.06877 -14.02683 -10.05262 -10.02522 -9.96916 -9.96717 -9.96533 -9.94719 -9.93486 -9.93318 -9.91747 -9.88030 -0.99527 -0.96494 -0.94281 -0.90425 -0.89389 -0.87129 -0.86134 -0.73148 -0.70222 -0.68860 -0.66071 -0.62074 -0.61426 -0.58495 -0.56905 -0.54108 -0.51921 -0.50703 -0.48448 -0.46642 -0.45628 -0.44097 -0.43050 -0.42661 -0.41556 -0.39664 -0.39064 -0.38339 -0.38122 -0.37267 -0.36886 -0.36243 -0.35711 -0.34496 -0.34329 -0.33494 -0.31984 -0.31420 -0.30039 -0.29690 -0.27117 -0.25055 -0.24793 -0.23670 -0.22803 -0.22081 -0.18986 -0.17490 -0.08107 -0.04224 0.01990 0.02552 0.04815 0.07540 0.07808 0.08109 0.09238 0.09441 0.10214 0.10476 0.11201 0.12068 0.12363 0.13161 0.13420 0.14425 0.14630 0.16036 0.16226 0.16949 0.17058 0.17415 0.18629 0.18962 0.19374 0.20149 0.21128 0.21615 0.22066 0.22985 0.23831 0.25192 0.26422 0.26629 0.28209 0.28424 0.28763 0.29341 0.29529 0.30768 0.31642 0.32117 0.32436 0.33444 0.34522 0.34797 0.36175 0.37055 0.38070 0.38606 0.38934 0.40333 0.41759 0.41957 0.43065 0.44274 0.45505 0.47935 0.48260 0.49722 0.50277 0.50675 0.52047 0.53681 0.55828 0.58928 0.61614 0.63406 0.64303 0.65466 0.66968 0.69855 0.72239 0.75007 0.75408 0.77142 0.78667 0.78855 0.81031 0.82188 0.82666 0.84898 0.85958 0.87886 0.88415 0.89673 0.91641 0.93107 0.94474 0.94910 0.97211 0.97856 0.98351 0.99310 1.02499 1.02558 1.06288 1.07067 1.08127 1.09295 1.11519 1.13253 1.13809 1.14989 1.15739 1.16104 1.17637 1.21268 1.23156 1.24488 1.27570 1.31600 1.37215 1.40548 1.44931 1.58659 1.64596 1.67209 1.68787 1.71180 22.31130 22.38920 22.48986 22.49870 22.55101 22.57170 22.60587 22.60995 22.64209 22.66154 31.43686 31.48293 31.57133 41.45664 41.53020 41.54032 41.55662 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 34 O O O O N N N 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 -0.260314 -0.462123 -0.321940 -0.447709 -0.178920 -0.222128 -0.353476 0.325042 -0.340836 -0.380228 0.162430 -0.387392 -0.303140 0.213185 -0.366352 -0.685202 -0.304204 0.213742 0.218075 0.238732 0.284072 0.249133 0.259552 0.274678 0.217309 0.202564 0.346687 0.211551 0.241136 0.220416 0.191628 0.219734 0.352336 0.371960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N N C C C C C C C C C C -0.260314 -0.109787 -0.321940 -0.075749 -0.178920 -0.222128 -0.006789 0.325042 0.090981 0.142575 0.162430 0.121293 -0.028462 0.213185 0.053522 -0.012099 0.107159 0.00000 -3.04763717e+00 1.16853336e+00 -1.73924242e-01 2.08729935e+02 1.21633547e+01 1.43714397e+02 5.27844274e+00 5.17106368e+00 9.86489776e+01 -10.2600 -2.2052 0.0004 0.0004 0.0007 8.8300 30.3449 46.2597 58.7590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1701 46.2240 58.6948 66.7792 77.4548 107.9936 131.0347 137.8388 171.5580 179.7100 205.4587 210.2887 246.5637 267.7007 291.5702 319.6657 322.6603 339.8408 384.3006 405.5445 414.2478 443.7772 462.9620 507.7463 518.5139 541.0374 621.5492 632.0448 637.7813 667.5363 717.6422 727.1108 749.6831 783.3883 790.6796 800.0335 847.8903 887.0598 912.3127 938.8701 958.2269 1001.6279 1030.1480 1045.5671 1060.2959 1060.9752 1071.0097 1087.0019 1129.7807 1138.0719 1173.1510 1196.7633 1197.6967 1208.9248 1227.0133 1266.7223 1298.4168 1302.3925 1339.5214 1342.4332 1349.9556 1355.1081 1369.1849 1378.2238 1381.9574 1406.0825 1409.9886 1424.3557 1434.4193 1449.1751 1458.5488 1469.2842 1469.4080 1476.3821 1478.2976 1488.3856 1579.0301 1619.0978 1642.3708 2906.0054 2941.5152 2951.1206 2980.3285 3009.8884 3013.5435 3028.4558 3048.3234 3059.1180 3074.6944 3082.9778 3107.6513 3117.8333 3199.7032 3359.7564 3565.0033 3571.5775 5.5428 3.8377 3.8977 4.8766 3.4082 5.2038 3.1170 5.1032 2.9938 4.7146 1.3851 2.7942 3.3267 1.3009 2.2043 4.8519 3.5292 4.2504 3.3074 3.5655 4.4903 2.5854 3.4633 4.4779 4.1821 3.1795 1.7269 2.0168 3.9719 1.1951 5.0911 4.6627 8.6618 1.6322 1.4114 2.2551 2.6957 2.9980 2.0942 2.1167 3.1263 2.6805 3.1523 2.1606 2.6690 2.3026 2.0343 2.9140 2.4136 3.0620 2.4447 1.2724 1.4830 1.2478 1.3232 1.7524 1.2161 1.3784 1.4338 1.5008 1.4370 1.5282 1.3409 1.2661 1.4857 1.9364 1.5118 1.6255 1.2647 1.5243 1.0899 1.0877 1.0610 1.0773 1.0612 1.0986 6.9205 5.6183 5.8430 1.0681 1.0699 1.0570 1.0353 1.1039 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