Gaussian 09 GINC-KIMIK2034 CBGUSER 000260479 EM64L-G09RevD.01 19-Feb-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 244.1613999999999 0 1 AuxInfo=1/0/N:19,18,16,14,7,10,12,17,15,13,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:37OOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s2s7;s1s8;s3s9;s4;s4s5;s5s11;s11;s14;s13;s15s16;s15;s17;s6;s7;s7;s8;s9;s10;s10;s12;s2;s14;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18114.inp" -scrdir="/scratch/" chk=000260479.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 000260479 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 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 6 9 8 28 10 31 6 11 12 12 13 7 20 8 21 22 9 23 10 24 25 26 13 14 27 16 15 29 17 18 17 30 19 32 33 34 35 36 37 1.4453 1.4513 1.4356 0.9813 1.431 0.9773 1.4664 1.4182 1.435 1.3325 1.4172 1.5399 1.1156 1.5354 1.1033 1.1118 1.5528 1.1069 1.5354 1.1126 1.11 1.1018 1.4352 1.4009 1.0893 1.403 1.3927 1.0847 1.4325 1.496 1.3908 1.089 1.4964 1.0973 1.0995 1.0998 1.0989 1.0982 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 8 10 6 6 11 12 1 1 1 4 4 7 6 6 6 8 8 21 2 2 2 7 7 9 1 1 1 8 8 10 3 3 3 9 9 25 4 4 13 4 4 5 5 5 11 11 11 15 14 14 17 13 13 17 15 15 16 15 15 15 32 32 33 17 17 17 35 35 36 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 28 31 11 12 12 13 4 7 20 7 20 20 8 21 22 21 22 22 7 9 23 9 23 23 8 10 24 10 24 24 9 25 26 25 26 26 13 14 14 5 27 27 11 16 16 15 29 29 17 18 18 17 30 30 16 19 19 32 33 34 33 34 34 35 36 37 36 37 37 110.4996 110.9533 110.775 125.9432 127.3527 106.0202 106.4249 108.9416 106.016 103.5992 112.4221 110.0667 115.1753 105.4386 110.9393 112.8272 111.6859 110.327 105.7465 105.302 110.1387 108.433 105.7074 113.2984 113.6278 106.504 104.5631 107.1616 114.9248 111.2707 111.7483 109.1393 103.8293 111.461 110.5917 112.4575 109.0271 105.6794 132.8445 121.4629 112.121 121.1414 126.7267 109.7018 130.2706 120.0273 117.7808 120.9597 121.2568 121.1775 119.0561 119.7663 118.6102 119.3969 121.9929 120.9403 119.8465 119.2131 112.7881 111.2239 111.1301 107.0994 106.9896 107.3234 111.343 112.4567 111.2835 106.9533 107.6029 106.9248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 9 9 9 6 6 6 28 28 28 31 31 31 11 11 11 12 12 12 6 6 12 12 6 6 11 11 13 13 12 12 1 1 1 4 4 4 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 7 7 7 23 23 23 1 1 1 8 8 8 24 24 24 4 4 14 14 4 4 13 13 5 5 11 11 11 11 29 29 14 14 18 18 14 14 14 17 17 17 13 13 30 30 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 6 6 9 9 9 8 8 8 10 10 10 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 13 13 7 7 7 7 7 7 7 7 7 8 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 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 4 7 20 8 10 24 7 9 23 9 25 26 1 7 20 1 7 20 13 14 13 14 5 27 5 27 4 27 11 16 8 21 22 8 21 22 8 21 22 2 9 23 2 9 23 2 9 23 1 10 24 1 10 24 1 10 24 3 25 26 3 25 26 3 25 26 5 16 5 16 15 29 15 29 17 30 17 30 17 18 17 18 16 19 16 19 32 33 34 32 33 34 15 19 15 19 35 36 37 35 36 37 95.8343 -25.3679 -147.0208 18.8626 140.9425 -100.3134 -178.9951 -65.4615 59.4426 87.5689 -154.4727 -37.2446 91.9882 -150.8076 -20.9675 -77.1864 40.0178 169.8579 -173.2112 8.1393 -2.1472 179.2033 173.2445 -7.8802 2.347 -178.7778 -1.474 179.7271 0.0386 179.856 21.2278 -99.8454 141.7087 -97.7044 141.2224 22.7765 135.1329 14.0597 -104.3862 106.5935 -10.0053 -135.0637 -132.8213 110.5799 -14.4785 -15.5142 -132.113 102.8287 -117.8402 126.8904 -1.3792 -4.5664 -119.8358 111.8946 120.2874 5.018 -123.2516 -179.8602 66.5195 -55.6309 -63.4761 -177.0964 60.7532 64.5539 -49.0664 -171.2168 1.3736 -178.4655 -179.7872 0.3737 178.2614 -2.3386 -0.2142 179.1858 179.9529 0.0203 -0.2456 179.8218 -0.0579 179.8229 -179.456 0.4248 0.1799 -179.93 -179.7001 0.19 0.1188 120.4689 -120.0232 -179.9987 -59.6485 59.8593 -0.0217 -179.9125 179.9091 0.0183 59.7744 179.7914 -60.2699 -120.3336 -0.3166 119.6222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9906 LenP2D= 32022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.31D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00192 0.00303 0.00436 0.00810 0.00818 0.00890 0.01111 0.01350 0.01471 0.01512 0.01724 0.01787 0.01862 0.01913 0.02125 0.02131 0.02133 0.03035 0.03198 0.03642 0.04332 0.04541 0.04868 0.04949 0.05201 0.05603 0.05825 0.06093 0.06201 0.07026 0.07134 0.07149 0.07152 0.07177 0.07183 0.07719 0.08337 0.09265 0.11210 0.12104 0.13306 0.14307 0.15684 0.15960 0.16000 0.16000 0.16001 0.16002 0.16004 0.16035 0.16171 0.16522 0.16644 0.16801 0.19519 0.21951 0.23075 0.23542 0.24045 0.24503 0.24890 0.25000 0.25074 0.25176 0.25566 0.26067 0.28764 0.29211 0.31521 0.32172 0.32383 0.32457 0.32687 0.32787 0.32978 0.33125 0.33344 0.33542 0.33713 0.33753 0.33793 0.33821 0.33930 0.34078 0.34828 0.34989 0.35064 0.35459 0.35716 0.36257 0.36893 0.37666 0.39817 0.40172 0.41231 0.42138 0.42494 0.43537 0.44837 0.46252 0.47302 0.50342 0.51801 0.56181 RFO step: Lambda=-9.57156559D-08. 1 2 3 0.00259744 0.00000279 0.00000000 0.00000177 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.81341 2.79080 2.76926 1.87615 2.79489 1.86676 2.76244 2.66866 2.67269 2.53026 2.68208 2.92851 2.08049 2.93181 2.08100 2.08055 2.94663 2.09257 2.87817 2.09764 2.09249 2.09588 2.70286 2.66160 2.05970 2.66793 2.67152 2.07059 2.72620 2.87092 2.66766 2.06905 2.87225 2.08513 2.09249 2.09246 2.09253 2.08446 2.09282 1.82930 1.86870 1.92430 2.18793 2.23799 1.85459 1.83002 1.95717 1.81493 1.82865 1.98161 1.88717 1.98877 1.83860 1.89572 1.97678 1.93103 1.93295 1.88863 1.91241 1.95057 1.91666 1.82019 1.94072 1.92180 1.84480 1.91121 1.92095 1.98468 1.88767 1.91315 1.80601 1.94496 1.94098 1.93425 1.92637 1.90969 1.83837 2.31765 2.12716 1.97496 2.12354 2.18466 1.92659 2.26796 2.08864 2.06305 2.12886 2.09113 2.10424 2.08570 2.09323 2.08402 2.09074 2.10842 2.09916 2.09385 2.09016 1.94258 1.94776 1.94886 1.88052 1.87995 1.86019 1.95079 1.93713 1.95074 1.87996 1.86160 1.87971 1.44963 -0.69833 -2.79077 0.65024 2.79473 -1.38422 -3.06860 -1.05998 1.07811 -3.01477 -0.93550 1.20038 1.45738 -2.77494 -0.55002 -1.59453 0.45634 2.68126 -3.08887 0.05611 -0.02063 3.12435 3.08478 -0.04872 0.01935 -3.11415 -0.00894 3.12423 -0.00491 3.13646 0.47224 -1.59709 2.58736 -1.65963 2.55421 0.45549 2.45258 0.38324 -1.71549 2.00660 -0.08383 -2.15451 -2.23106 1.96170 -0.10898 -0.13687 -2.22731 1.98520 -2.40301 1.78317 -0.34612 -0.33851 -2.43552 1.71837 1.74503 -0.35198 -2.48127 -3.05408 1.14247 -0.97595 -0.99499 -3.08162 1.08314 1.12013 -0.96650 -3.08493 0.01634 -3.12506 -3.12818 0.01361 3.12288 -0.03726 -0.01487 3.10818 3.13815 -0.00200 -0.00368 3.13935 0.00661 -3.14053 -3.11685 0.01919 0.00284 3.13918 -3.13318 0.00316 0.00288 2.10447 -2.09873 3.13896 -1.04264 1.03735 -0.00427 -3.14063 3.13587 -0.00048 1.03759 3.13679 -1.04755 -2.10923 -0.01003 2.08882 0.00006 0.00002 0.00006 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00006 -0.00003 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00016 -0.00006 0.00010 0.00003 -0.00005 0.00002 0.00003 0.00011 -0.00003 0.00000 -0.00002 -0.00007 0.00001 0.00001 -0.00001 0.00003 -0.00007 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0.00001 0.00006 -0.00005 -0.00001 0.00002 0.00006 -0.00008 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00054 0.00031 0.00063 -0.00108 -0.00078 -0.00138 0.00005 0.00023 0.00027 -0.00368 -0.00390 -0.00421 0.00167 0.00176 0.00159 0.00202 0.00211 0.00194 -0.00002 0.00036 -0.00032 0.00006 -0.00003 -0.00003 0.00026 0.00026 -0.00008 -0.00008 -0.00013 -0.00007 0.00063 0.00082 0.00096 0.00047 0.00065 0.00080 0.00048 0.00067 0.00081 -0.00118 -0.00126 -0.00153 -0.00144 -0.00152 -0.00179 -0.00126 -0.00134 -0.00161 0.00128 0.00093 0.00131 0.00144 0.00109 0.00147 0.00152 0.00117 0.00155 -0.00207 -0.00151 -0.00191 -0.00165 -0.00109 -0.00149 -0.00165 -0.00110 -0.00149 0.00029 0.00023 -0.00004 -0.00010 -0.00039 -0.00022 0.00004 0.00021 0.00001 0.00004 0.00008 0.00011 0.00003 0.00015 -0.00014 -0.00002 -0.00005 0.00002 -0.00017 -0.00010 0.00015 0.00016 0.00015 0.00027 0.00028 0.00027 -0.00001 -0.00007 -0.00004 -0.00010 0.00030 0.00028 0.00030 0.00036 0.00035 0.00036 0.00009 0.00013 0.00026 0.00002 0.00006 -0.00002 -0.00013 0.00001 0.00008 -0.00004 0.00001 0.00003 0.00002 -0.00015 0.00001 0.00000 0.00000 -0.00005 0.00011 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00032 -0.00014 0.00012 0.00015 -0.00017 0.00001 -0.00001 0.00020 -0.00011 0.00002 0.00017 -0.00004 -0.00024 0.00003 -0.00020 -0.00005 -0.00016 0.00031 0.00005 -0.00008 -0.00007 -0.00032 0.00016 0.00008 0.00025 0.00030 -0.00001 -0.00021 0.00008 0.00020 -0.00034 -0.00007 -0.00021 0.00005 -0.00005 0.00033 -0.00004 -0.00004 0.00006 -0.00002 -0.00001 -0.00011 0.00012 0.00005 -0.00004 0.00000 0.00003 0.00005 -0.00008 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00068 0.00043 0.00075 -0.00174 -0.00147 -0.00204 -0.00080 -0.00069 -0.00064 -0.00203 -0.00224 -0.00240 0.00206 0.00217 0.00195 0.00240 0.00251 0.00229 -0.00003 0.00034 -0.00032 0.00005 0.00004 0.00011 0.00033 0.00039 -0.00018 -0.00024 -0.00004 -0.00005 0.00108 0.00134 0.00145 0.00081 0.00107 0.00119 0.00092 0.00118 0.00130 -0.00212 -0.00209 -0.00252 -0.00241 -0.00238 -0.00281 -0.00225 -0.00222 -0.00265 0.00241 0.00218 0.00242 0.00238 0.00215 0.00239 0.00269 0.00246 0.00270 -0.00254 -0.00222 -0.00236 -0.00212 -0.00181 -0.00195 -0.00205 -0.00174 -0.00188 0.00023 0.00024 -0.00009 -0.00009 -0.00037 -0.00024 0.00005 0.00019 0.00007 0.00008 0.00006 0.00007 0.00001 0.00012 -0.00013 -0.00002 -0.00003 0.00006 -0.00014 -0.00005 0.00017 0.00017 0.00017 0.00028 0.00028 0.00028 -0.00001 -0.00009 -0.00001 -0.00010 0.00040 0.00037 0.00039 0.00048 0.00046 0.00047 2.81350 2.79093 2.76952 1.87616 2.79495 1.86675 2.76231 2.66867 2.67277 2.53023 2.68209 2.92854 2.08051 2.93166 2.08102 2.08055 2.94663 2.09252 2.87828 2.09761 2.09249 2.09590 2.70285 2.66160 2.05970 2.66791 2.67156 2.07059 2.72615 2.87095 2.66770 2.06904 2.87227 2.08512 2.09248 2.09246 2.09253 2.08445 2.09281 1.82962 1.86857 1.92443 2.18807 2.23781 1.85460 1.83001 1.95738 1.81481 1.82867 1.98178 1.88713 1.98852 1.83863 1.89552 1.97673 1.93088 1.93326 1.88868 1.91233 1.95050 1.91634 1.82035 1.94079 1.92205 1.84510 1.91120 1.92073 1.98475 1.88787 1.91281 1.80594 1.94475 1.94103 1.93420 1.92670 1.90966 1.83833 2.31770 2.12714 1.97495 2.12343 2.18477 1.92663 2.26792 2.08864 2.06307 2.12892 2.09105 2.10423 2.08572 2.09322 2.08405 2.09072 2.10841 2.09914 2.09385 2.09018 1.94260 1.94775 1.94886 1.88051 1.87993 1.86019 1.95078 1.93714 1.95076 1.87994 1.86161 1.87971 1.45031 -0.69790 -2.79002 0.64850 2.79326 -1.38625 -3.06940 -1.06067 1.07747 -3.01680 -0.93774 1.19798 1.45944 -2.77277 -0.54807 -1.59213 0.45885 2.68355 -3.08890 0.05645 -0.02095 3.12440 3.08482 -0.04862 0.01967 -3.11377 -0.00912 3.12398 -0.00495 3.13642 0.47332 -1.59575 2.58882 -1.65883 2.55529 0.45667 2.45350 0.38442 -1.71419 2.00448 -0.08592 -2.15703 -2.23347 1.95931 -0.11180 -0.13912 -2.22953 1.98254 -2.40060 1.78535 -0.34371 -0.33613 -2.43337 1.72076 1.74771 -0.34952 -2.47858 -3.05662 1.14025 -0.97831 -0.99711 -3.08342 1.08120 1.11807 -0.96824 -3.08681 0.01657 -3.12482 -3.12827 0.01352 3.12250 -0.03750 -0.01482 3.10837 3.13822 -0.00193 -0.00362 3.13942 0.00661 -3.14042 -3.11698 0.01917 0.00281 3.13924 -3.13332 0.00311 0.00305 2.10464 -2.09856 3.13924 -1.04236 1.03763 -0.00428 -3.14072 3.13585 -0.00059 1.03799 3.13716 -1.04716 -2.10874 -0.00957 2.08929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.009825 0.002597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.725262e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 6 9 8 28 10 31 6 11 12 12 13 7 20 8 21 22 9 23 10 24 25 26 13 14 27 16 15 29 17 18 17 30 19 32 33 34 35 36 37 1.4888 1.4768 1.4654 0.9928 1.479 0.9878 1.4618 1.4122 1.4143 1.339 1.4193 1.5497 1.1009 1.5514 1.1012 1.101 1.5593 1.1073 1.5231 1.11 1.1073 1.1091 1.4303 1.4085 1.0899 1.4118 1.4137 1.0957 1.4426 1.5192 1.4117 1.0949 1.5199 1.1034 1.1073 1.1073 1.1073 1.103 1.1075 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 8 10 6 6 11 12 1 1 1 4 4 7 6 6 6 8 8 21 2 2 2 7 7 9 1 1 1 8 8 10 3 3 3 9 9 25 4 4 13 4 4 5 5 5 11 11 11 15 14 14 17 13 13 17 15 15 16 15 15 15 32 32 33 17 17 17 35 35 36 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 28 31 11 12 12 13 4 7 20 7 20 20 8 21 22 21 22 22 7 9 23 9 23 23 8 10 24 10 24 24 9 25 26 25 26 26 13 14 14 5 27 27 11 16 16 15 29 29 17 18 18 17 30 30 16 19 19 32 33 34 33 34 34 35 36 37 36 37 37 104.811 107.0688 110.2545 125.3589 128.2271 106.2602 104.8524 112.1379 103.9876 104.774 113.5378 108.1268 113.9479 105.3441 108.6168 113.2611 110.6401 110.7497 108.2106 109.5731 111.7595 109.8163 104.2891 111.1949 110.111 105.6994 109.5044 110.0621 113.7136 108.1553 109.6152 103.4768 111.438 111.2097 110.8243 110.373 109.4174 105.3308 132.7914 121.8775 113.1567 121.6698 125.1716 110.3854 129.9443 119.6703 118.2039 121.9749 119.8127 120.5643 119.5018 119.9331 119.4057 119.7906 120.8036 120.2729 119.9689 119.7574 111.3017 111.5983 111.6613 107.7456 107.7131 106.5808 111.7718 110.9896 111.7694 107.7139 106.6621 107.6996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 9 9 9 6 6 6 28 28 28 31 31 31 11 11 11 12 12 12 6 6 12 12 6 6 11 11 13 13 12 12 1 1 1 4 4 4 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 7 7 7 23 23 23 1 1 1 8 8 8 24 24 24 4 4 14 14 4 4 13 13 5 5 11 11 11 11 29 29 14 14 18 18 14 14 14 17 17 17 13 13 30 30 15 15 15 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 6 6 6 9 9 9 8 8 8 10 10 10 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 13 13 7 7 7 7 7 7 7 7 7 8 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 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 4 7 20 8 10 24 7 9 23 9 25 26 1 7 20 1 7 20 13 14 13 14 5 27 5 27 4 27 11 16 8 21 22 8 21 22 8 21 22 2 9 23 2 9 23 2 9 23 1 10 24 1 10 24 1 10 24 3 25 26 3 25 26 3 25 26 5 16 5 16 15 29 15 29 17 30 17 30 17 18 17 18 16 19 16 19 32 33 34 32 33 34 15 19 15 19 35 36 37 35 36 83.0578 -40.0113 -159.8992 37.256 160.1263 -79.3098 -175.818 -60.7326 61.771 -172.7336 -53.6003 68.7768 83.5015 -158.9923 -31.5138 -91.36 26.1461 153.6247 -176.9792 3.2149 -1.1822 179.012 176.7449 -2.7916 1.1085 -178.4279 -0.5124 179.005 -0.2812 179.706 27.0575 -91.5067 148.2451 -95.0901 146.3457 26.0975 140.5224 21.9582 -98.2901 114.9696 -4.8034 -123.4445 -127.8302 112.3968 -6.2443 -7.8423 -127.6153 113.7435 -137.6822 102.1679 -19.8314 -19.3953 -139.5451 98.4556 99.9827 -20.1672 -142.1664 -174.9859 65.4589 -55.9179 -57.0085 -176.5638 62.0594 64.1787 -55.3765 -176.7533 0.9363 -179.0525 -179.2315 0.7798 178.9277 -2.135 -0.8518 178.0854 179.8029 -0.1148 -0.2108 179.8715 0.3786 -179.9394 -178.5823 1.0997 0.1626 179.8616 -179.5181 0.181 0.1652 120.577 -120.2483 179.8492 -59.7389 59.4357 -0.2449 -179.9446 179.6719 -0.0278 59.4496 179.7248 -60.0199 -120.8498 -0.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 244.1613999999999 AuxInfo=1/0/N:19,18,16,14,7,10,12,17,15,13,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:37OOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s2s7;s1s8;s3s9;s4;s4s5;s5s11;s11;s14;s13;s15s16;s15;s17;s6;s7;s7;s8;s9;s10;s10;s12;s2;s14;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.398958 0.000000 3.635054 3.716953 0.000000 2.369660 3.554357 5.587082 0.000000 4.282746 4.334108 6.890530 2.296745 0.000000 1.445314 3.270586 4.686731 1.466423 3.705369 0.000000 2.385061 2.362598 4.384758 2.498898 4.345075 1.539941 0.000000 2.407863 1.435573 3.029948 3.294862 4.776072 2.447012 1.535438 0.000000 1.451308 2.450904 2.417891 3.171425 4.665475 2.379997 2.461626 1.552776 0.000000 2.363147 3.642354 1.431034 4.558649 6.133649 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1.783992 0.000000 3.014809 2.115162 2.728777 4.298871 5.891691 3.252458 2.208036 1.107339 2.201130 2.611345 5.633305 4.571697 6.445855 6.425990 7.806121 7.828121 8.425870 8.839957 9.939711 3.964241 2.342669 2.909674 0.000000 2.130224 2.501759 2.621286 2.889211 3.879959 2.758899 3.012399 2.177652 1.110021 2.164938 3.912285 2.895700 4.393103 4.869136 6.020515 5.651627 6.356608 7.213286 7.784000 3.776302 3.921905 3.542828 3.025157 0.000000 2.760309 4.340536 2.147244 4.788946 6.135123 4.164087 4.542183 3.539772 2.178284 1.107296 5.540246 5.233628 6.302458 6.003489 7.118809 7.377769 7.742287 7.954293 9.073038 4.813821 5.019456 5.430231 3.698732 2.485117 0.000000 2.677229 3.988911 2.145788 4.967041 6.710053 3.889884 3.829352 2.856709 2.173923 1.109093 5.952321 5.564095 6.921813 6.388615 7.680486 8.133461 8.470075 8.468585 9.895000 4.403488 3.953596 4.830174 2.523110 3.090584 1.809074 0.000000 3.618486 2.452036 4.843936 2.192487 2.159189 2.899971 2.782399 2.934146 3.219472 4.650930 3.299487 1.089948 3.248350 4.663136 5.681275 4.605887 5.659434 7.114505 7.079097 3.863345 3.854654 2.359429 4.006027 2.694678 5.154702 5.341754 0.000000 4.010780 0.992815 2.524122 4.491348 5.150773 4.168563 3.314787 1.996810 2.665670 3.226260 5.809629 4.039811 6.116532 6.943595 8.160301 7.476836 8.395227 9.433415 9.848247 5.200811 4.044577 3.443088 2.365827 2.565599 4.070739 3.855916 3.142360 0.000000 3.463742 6.408972 7.092800 2.950196 4.534221 3.062922 4.538775 5.468187 4.824557 5.818986 2.195173 4.245763 3.482150 1.095710 2.177013 3.968618 3.472061 2.732071 4.741201 2.444904 4.824936 4.998177 6.176164 4.992381 5.770076 5.957588 5.139393 7.052595 0.000000 6.495066 7.402161 8.870620 4.433263 2.870351 5.853199 6.860698 7.464305 6.958737 8.218892 3.450344 4.102208 2.174391 3.968031 3.473909 1.094894 2.185090 4.747525 2.752968 6.114244 7.725206 6.601329 8.550992 6.270771 8.103879 8.946387 5.027264 7.939633 5.063457 0.000000 4.454147 4.089720 0.987849 6.231226 7.322594 5.553676 5.256494 3.790287 3.241998 2.043247 7.282574 6.303056 7.876063 8.004403 9.193140 9.086030 9.686749 10.164973 11.067499 6.363764 5.665222 5.970770 3.527420 3.495977 2.396087 2.484453 5.807104 3.382818 7.831608 9.684343 0.000000 5.686432 8.732611 9.227613 5.145167 6.201931 5.417171 6.879285 7.809895 7.053625 7.894095 4.027956 6.279559 4.868993 2.624071 2.177956 4.652270 3.487052 1.103403 4.054266 4.731540 7.091943 7.284250 8.493583 7.144958 7.647447 8.003236 7.276679 9.348946 2.354311 5.626385 9.884894 0.000000 6.910255 9.535212 10.417588 5.776954 6.267211 6.385471 7.777418 8.811545 8.172597 9.186687 4.472043 6.660539 4.868273 3.277623 2.184630 4.222092 2.886279 1.107297 2.919289 5.786750 8.083254 7.955881 9.609591 8.102247 8.978019 9.411044 7.723005 10.211211 3.514065 4.993619 11.143037 1.785606 0.000000 6.535234 9.409863 9.808894 5.782285 6.260143 6.377620 7.893100 8.660951 7.739537 8.559154 4.472045 6.656912 4.863682 3.276378 2.185404 4.217416 2.885213 1.107281 2.918461 5.930449 8.300673 8.227744 9.456545 7.593446 8.153033 8.855809 7.715234 9.944326 3.502058 4.987000 10.433917 1.785223 1.775373 0.000000 7.910190 9.890308 11.069648 6.230537 5.778417 7.281371 8.576421 9.508272 8.898848 10.047639 4.850042 6.626806 4.491115 4.226491 2.888288 3.282615 2.187433 2.920460 1.107319 6.992324 9.124099 8.517255 10.468397 8.532508 9.823313 10.508018 7.697880 10.534256 4.987148 3.533539 11.839064 3.984042 2.466084 3.037402 0.000000 7.944099 9.510110 10.686246 6.140235 5.105763 7.398311 8.624994 9.350126 8.686665 9.833708 4.845225 6.193515 4.031830 4.654112 3.484741 2.623024 2.174392 4.053149 1.103047 7.374110 9.351443 8.494124 10.387266 8.113973 9.565754 10.462359 7.209725 10.058669 5.619583 2.374258 11.441138 5.140406 3.981860 3.982450 1.784976 0.000000 7.585983 9.769206 10.498849 6.236074 5.769678 7.275671 8.682280 9.369275 8.503324 9.477861 4.851007 6.622717 4.485803 4.227929 2.892147 3.275935 2.187522 2.925683 1.107474 7.113584 9.318516 8.772195 10.328688 8.050853 9.076081 10.014819 7.689429 10.275263 4.981679 3.522221 11.174237 3.988798 3.044064 2.470374 1.776483 1.784938 0.000000 0.8526255 0.1848296 0.1716132 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9916 LenP2D= 32039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.70D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -877.966010176782 -877.989304262492 -0.023294085709 -878.236866459840 -0.247562197348 -878.251360210845 -0.014493751005 -878.308438573017 -0.057078362172 -878.311822397195 -0.003383824178 -878.312020208579 -0.000197811384 -878.312089618168 -0.000069409589 -878.312093664749 -0.000004046582 -878.312198226686 -0.000104561936 -878.312198593095 -0.000000366409 -878.312198586815 0.000000006281 -878.312198686137 -0.000000099322 -878.312198690167 -0.000000004030 -878.312198690593 -0.000000000426 -878.312198690633 -0.000000000040 -878.312198690661 -0.000000000028 -878.312198691 17 8.748073718781e+02 -4.948172635020e+03 1.745932118666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31400683e+00 1.38477650e+00 -1.06182246e+00 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 8 8 8 7 7 6 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 -0.003066527 0.019994860 0.006930925 -0.000713429 -0.025592203 -0.005227917 0.021840688 -0.013883165 0.010683290 -0.010560580 -0.006973236 -0.001263081 -0.003395101 -0.007148310 0.003867453 -0.013796205 -0.000319924 -0.000386341 -0.000454447 0.004282083 -0.015467028 0.000806403 0.000650691 0.003398114 0.001458520 0.012363816 0.004575852 -0.008816056 -0.000060029 0.012164818 0.008149554 -0.010745533 -0.001382383 -0.004614029 0.015690142 -0.005443977 0.016141276 0.001399824 -0.004154574 0.012493258 -0.004389160 -0.002015605 -0.004494348 0.000855728 0.000783025 0.008351672 -0.009909175 0.000033885 -0.003563575 0.003474400 0.000003222 -0.005409912 0.007347014 0.000187254 -0.008977872 -0.000299101 0.002314586 -0.001343845 -0.011489934 -0.002513759 0.000150847 0.002774817 0.003005082 0.002165890 0.003946210 0.005968215 0.000260732 0.006104483 -0.000140024 0.008093632 -0.001097314 -0.002849346 -0.004213507 0.000926432 -0.006852117 -0.005172712 0.003138455 -0.004164811 -0.000617901 -0.000373917 -0.000476263 0.005029770 -0.002896691 0.005302067 0.001235169 0.007682905 -0.001527466 -0.002629536 -0.002509309 0.001091283 0.006744020 -0.000678898 -0.007253582 0.003900493 0.001866351 -0.001304165 -0.005090591 0.000539603 -0.002067113 -0.003747448 0.001610799 0.003545777 -0.004196896 0.003167283 -0.002971807 0.000878747 -0.003714125 0.000464339 -0.002826156 0.004264125 0.003142173 0.025592203 0.006844340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.328648182958 -878.328669059048 -0.000020876090 -878.328668866134 0.000000192914 -878.328669442603 -0.000000576469 -878.328669479816 -0.000000037213 -878.328669484099 -0.000000004283 -878.328669484438 -0.000000000339 -878.328669484476 -0.000000000038 -878.328669484496 -0.000000000020 -878.328669484 9 8.741952140025e+02 -4.940240319321e+03 1.742499108111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13247 0.85925 0.95114 0.92401 1.11742 1.14050 1.13229 0.31357 0.35658 0.33107 1.13234 0.85947 0.94379 0.91936 1.22170 1.01442 1.20466 0.42898 0.32111 0.41820 1.13233 0.85957 0.93990 0.91779 1.07390 1.12764 1.23937 0.31215 0.43639 0.44114 1.15921 0.83094 0.82734 0.71666 0.98110 0.98320 1.12501 0.10170 0.06798 0.40057 1.15985 0.83022 0.89060 0.77901 0.90254 1.10431 0.88917 -0.04335 0.28040 0.27611 1.17449 0.81399 0.75060 0.57881 0.85354 0.87312 0.79401 0.06781 0.15601 0.05903 1.17424 0.81415 0.72493 0.65510 0.84973 0.93998 0.89574 0.07073 0.22630 0.15782 1.17447 0.81408 0.74649 0.54349 0.93723 0.72546 0.87613 0.20697 0.01029 0.06112 1.17444 0.81392 0.74830 0.53717 0.80696 0.84573 0.90298 0.02472 0.11301 0.03599 1.17441 0.81416 0.74492 0.64947 0.80487 0.82967 0.95016 0.12183 0.09796 0.22916 1.17429 0.81392 0.76054 0.30461 0.81148 0.95722 0.84028 -0.05795 -0.11608 0.17239 1.17443 0.81410 0.78173 0.46302 0.95141 0.80390 0.81217 0.14128 0.12303 0.20979 1.17433 0.81392 0.75960 0.41518 0.92040 0.84577 0.83760 -0.02081 0.09333 0.20472 1.17431 0.81403 0.74443 0.54048 0.90758 0.91400 0.81788 0.16327 0.20862 0.26950 1.17440 0.81393 0.75256 0.42417 0.89416 0.89111 0.78736 -0.11659 -0.16827 0.16431 1.17436 0.81400 0.75009 0.55838 0.90308 0.93095 0.78926 0.20796 0.16136 0.24725 1.17439 0.81397 0.75210 0.41408 0.88343 0.90330 0.79133 -0.07229 -0.19294 0.17009 1.17419 0.81429 0.72242 0.73806 0.92181 0.88617 0.92178 0.22715 0.18547 0.23335 1.17420 0.81429 0.72236 0.73741 0.87935 0.93464 0.91500 0.16695 0.25585 0.22169 0.51870 0.23944 0.51346 0.23795 0.50734 0.22491 0.51773 0.24438 0.51206 0.23615 0.51422 0.25848 0.51298 0.27782 0.50643 0.17446 0.47900 0.15647 0.51567 0.24547 0.51405 0.23325 0.48632 0.14813 0.51275 0.25826 0.50845 0.26697 0.50838 0.26627 0.50879 0.26953 0.51225 0.25332 0.50869 0.26929 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 35 36 37 O O O N N C 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 -0.258309 -0.464020 -0.480176 -0.193701 -0.068854 -0.121411 -0.508738 -0.095732 -0.003232 -0.416609 0.339310 -0.274869 -0.044037 -0.554101 0.382857 -0.536675 0.362553 -0.824699 -0.821751 0.241860 0.248597 0.267746 0.237889 0.251791 0.227302 0.209199 0.319109 0.364536 0.238859 0.252700 0.365551 0.228990 0.224583 0.225353 0.221679 0.234426 0.222025 0.00000 1.32565305e+00 1.79942211e+00 1.20012323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3695 4.5737 0.3050 5.6890 -83.3442 -119.9878 -107.0012 2.5392 5.7702 -2.4481 20.1002 -16.5434 -3.5568 2.5392 5.7702 -2.4481 82.9327 8.8676 67.3611 -1.6250 36.1508 88.6824 32.2224 5.9833 25.8431 3.3127 -5664.8184 -1283.5031 -632.5417 368.4454 428.7318 184.5646 -57.0371 161.9787 -30.2261 -1257.3486 -1098.0119 -312.0310 -7.8051 63.7297 114.3425 0 -878.3286695 7.105E-9 2.6E-5 14.9440399,-12.2996301,-2.6444099,1.8878062,4.2899773,-1.8201382 C01 [X(C14H18N2O3)] 1.3256531 1.7994221 0.1200123 @ -0.000000891 -0.000003378 0.000056376 0.000006450 -0.000083823 -0.000021140 0.000012013 0.000011172 0.000047252 0.000004361 0.000063242 -0.000048543 0.000016953 -0.000000502 -0.000035061 -0.000079672 -0.000075259 -0.000030857 0.000057734 -0.000008865 0.000013910 -0.000054720 0.000103098 0.000018818 0.000016134 -0.000030452 -0.000054119 -0.000039699 0.000002694 -0.000044665 0.000000538 0.000003134 0.000016129 -0.000015404 -0.000042838 0.000041113 0.000012237 0.000004451 -0.000005656 0.000018553 0.000005247 0.000000447 -0.000018160 -0.000002946 0.000013442 0.000005634 -0.000012868 -0.000009088 -0.000004061 0.000030150 -0.000006469 0.000002562 0.000003671 -0.000002462 0.000001500 0.000011740 -0.000002496 0.000013248 0.000013245 -0.000009509 -0.000002016 0.000004856 -0.000002961 -0.000013071 0.000013539 -0.000016713 0.000000958 -0.000027615 -0.000014658 0.000011141 0.000015177 0.000031146 0.000016425 -0.000024277 0.000019694 0.000040365 -0.000007195 0.000030703 -0.000014059 0.000009075 0.000015734 -0.000007904 0.000008009 0.000009911 -0.000001750 -0.000003526 0.000003660 0.000002131 0.000007403 -0.000005367 0.000006021 -0.000021509 -0.000008467 -0.000001068 0.000005141 0.000004264 0.000006073 0.000008426 0.000004311 0.000006324 0.000006907 0.000001382 -0.000000045 0.000003315 -0.000001795 -0.000004547 0.000009671 -0.000002494 -0.000000288 0.000001688 -0.000005773 244.1613999999999 AuxInfo=1/0/N:19,18,16,14,7,10,12,17,15,13,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:37OOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s2s7;s1s8;s3s9;s4;s4s5;s5s11;s11;s14;s13;s15s16;s15;s17;s6;s7;s7;s8;s9;s10;s10;s12;s2;s14;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000260479 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:19,18,16,14,7,10,12,17,15,13,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:37OOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s2s7;s1s8;s3s9;s4;s4s5;s5s11;s11;s14;s13;s15s16;s15;s17;s6;s7;s7;s8;s9;s10;s10;s12;s2;s14;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10653.inp" -scrdir="/scratch/" chk=000260479-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 000260479 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 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 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 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 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| 0.000243 0.000061 0.035143 0.014383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.875758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.2173683835 226 528 226 70 70 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 37 37 37 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 0 0 0 244.1613999999999 AuxInfo=1/0/N:19,18,16,14,7,10,12,17,15,13,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:37OOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s2s7;s1s8;s3s9;s4;s4s5;s5s11;s11;s14;s13;s15s16;s15;s17;s6;s7;s7;s8;s9;s10;s10;s12;s2;s14;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.605002 0.000000 3.683619 3.150463 0.000000 2.448199 3.770951 5.314437 0.000000 4.460777 4.563517 6.422702 2.298377 0.000000 1.488791 3.449140 4.664810 1.461823 3.708578 0.000000 2.394457 2.465316 4.325381 2.519501 4.334111 1.549702 0.000000 2.420461 1.465430 2.845142 3.295818 4.787736 2.465965 1.551446 0.000000 1.476827 2.504602 2.357347 3.040952 4.567607 2.349812 2.456120 1.559288 0.000000 2.450045 3.459554 1.478995 4.493124 5.965607 3.690125 3.731229 2.580948 1.523062 0.000000 3.306774 5.143319 6.425546 1.412195 2.339740 2.553531 3.846829 4.658908 4.158755 5.476657 0.000000 3.406957 3.361000 5.359180 1.414327 1.338958 2.587643 3.025902 3.473661 3.421068 4.894356 2.261218 0.000000 4.408197 5.501356 7.011649 2.260110 1.419297 3.682191 4.719646 5.380196 4.932714 6.277095 1.430292 2.186655 0.000000 3.766301 6.293997 7.220428 2.584655 3.674706 3.219467 4.677733 5.574530 4.936825 6.070071 1.408456 3.655587 2.481375 0.000000 5.102367 7.535381 8.438284 3.797997 4.234479 4.612394 6.044735 6.919566 6.217919 7.306349 2.421650 4.607157 2.832166 1.413707 0.000000 5.600467 6.895483 8.265624 3.600451 2.565272 4.956091 6.085372 6.771221 6.222032 7.484462 2.457249 3.573731 1.411807 2.873172 2.475344 0.000000 5.889114 7.796780 8.908748 4.194588 3.803953 5.330971 6.645531 7.437853 6.774134 7.939725 2.812963 4.576617 2.437847 2.480716 1.442641 1.411667 0.000000 6.025710 8.818108 9.475090 5.109992 5.752191 5.670301 7.139258 8.050436 7.285803 8.223675 3.816567 6.059140 4.351312 2.534154 1.519227 3.861572 2.564473 0.000000 7.353146 9.273271 10.322637 5.711428 5.098241 6.842341 8.161703 8.949253 8.242046 9.352719 4.332836 6.011894 3.830768 3.866785 2.565552 2.536311 1.519930 2.959972 0.000000 2.065074 4.460968 5.532264 2.085770 4.353023 1.100945 2.235781 3.371789 3.261334 4.412865 2.690587 3.404688 4.018481 2.892344 4.288441 5.124469 5.233431 5.132989 6.694060 0.000000 2.892748 3.259061 4.815303 3.374766 5.327210 2.168837 1.101219 2.196392 3.151999 4.156511 4.565077 4.056149 5.579788 5.166000 6.553705 6.891046 7.308204 7.490534 8.807058 2.380644 0.000000 3.330336 2.463065 5.006053 2.642076 3.989861 2.227410 1.100978 2.197602 3.264097 4.621324 3.952621 2.748092 4.570772 4.952249 6.225211 5.935690 6.644146 7.423388 8.134115 2.870642 1.783992 0.000000 3.014809 2.115162 2.728777 4.298870 5.891691 3.252458 2.208036 1.107339 2.201129 2.611345 5.633304 4.571696 6.445854 6.425990 7.806121 7.828121 8.425870 8.839957 9.939711 3.964240 2.342668 2.909674 0.000000 2.130225 2.501758 2.621286 2.889210 3.879959 2.758899 3.012399 2.177651 1.110021 2.164937 3.912285 2.895700 4.393103 4.869136 6.020515 5.651627 6.356608 7.213286 7.784000 3.776302 3.921904 3.542828 3.025156 0.000000 2.760309 4.340536 2.147245 4.788946 6.135123 4.164088 4.542183 3.539773 2.178285 1.107297 5.540246 5.233627 6.302458 6.003489 7.118809 7.377769 7.742287 7.954292 9.073037 4.813820 5.019456 5.430231 3.698732 2.485118 0.000000 2.677229 3.988910 2.145788 4.967041 6.710053 3.889883 3.829352 2.856709 2.173923 1.109093 5.952321 5.564095 6.921813 6.388615 7.680486 8.133461 8.470074 8.468585 9.895000 4.403487 3.953595 4.830173 2.523110 3.090584 1.809074 0.000000 3.618487 2.452036 4.843937 2.192488 2.159189 2.899971 2.782399 2.934146 3.219472 4.650930 3.299487 1.089949 3.248350 4.663136 5.681275 4.605887 5.659435 7.114505 7.079097 3.863344 3.854654 2.359429 4.006026 2.694678 5.154702 5.341753 0.000000 4.010780 0.992814 2.524122 4.491348 5.150773 4.168563 3.314787 1.996810 2.665670 3.226260 5.809629 4.039811 6.116532 6.943595 8.160300 7.476836 8.395228 9.433415 9.848247 5.200810 4.044577 3.443088 2.365826 2.565599 4.070739 3.855915 3.142360 0.000000 3.463741 6.408971 7.092800 2.950196 4.534221 3.062922 4.538775 5.468186 4.824556 5.818985 2.195173 4.245762 3.482150 1.095710 2.177014 3.968618 3.472061 2.732072 4.741202 2.444904 4.824935 4.998177 6.176163 4.992381 5.770076 5.957588 5.139393 7.052594 0.000000 6.495066 7.402161 8.870621 4.433263 2.870352 5.853199 6.860698 7.464305 6.958737 8.218892 3.450344 4.102208 2.174391 3.968030 3.473909 1.094894 2.185090 4.747524 2.752967 6.114244 7.725206 6.601329 8.550992 6.270772 8.103879 8.946387 5.027264 7.939634 5.063457 0.000000 4.454148 4.089719 0.987849 6.231225 7.322594 5.553676 5.256494 3.790287 3.241998 2.043247 7.282574 6.303056 7.876064 8.004403 9.193140 9.086030 9.686749 10.164973 11.067499 6.363763 5.665222 5.970770 3.527420 3.495977 2.396088 2.484453 5.807104 3.382817 7.831607 9.684343 0.000000 5.686431 8.732610 9.227613 5.145166 6.201931 5.417171 6.879285 7.809894 7.053624 7.894095 4.027956 6.279558 4.868993 2.624071 2.177956 4.652269 3.487052 1.103403 4.054266 4.731540 7.091943 7.284250 8.493583 7.144958 7.647446 8.003236 7.276679 9.348945 2.354311 5.626384 9.884893 0.000000 6.910255 9.535212 10.417589 5.776955 6.267212 6.385471 7.777418 8.811545 8.172598 9.186687 4.472044 6.660540 4.868273 3.277623 2.184631 4.222093 2.886280 1.107298 2.919289 5.786751 8.083255 7.955882 9.609591 8.102248 8.978019 9.411045 7.723005 10.211212 3.514066 4.993619 11.143038 1.785607 0.000000 6.535234 9.409863 9.808895 5.782285 6.260144 6.377620 7.893100 8.660951 7.739537 8.559154 4.472045 6.656912 4.863682 3.276378 2.185404 4.217417 2.885213 1.107280 2.918461 5.930450 8.300673 8.227745 9.456545 7.593447 8.153033 8.855809 7.715235 9.944326 3.502058 4.987000 10.433917 1.785222 1.775373 0.000000 7.910190 9.890308 11.069648 6.230537 5.778417 7.281371 8.576421 9.508271 8.898848 10.047639 4.850042 6.626806 4.491115 4.226491 2.888288 3.282615 2.187433 2.920460 1.107319 6.992324 9.124099 8.517255 10.468396 8.532508 9.823313 10.508018 7.697880 10.534256 4.987148 3.533538 11.839064 3.984043 2.466084 3.037402 0.000000 7.944098 9.510110 10.686246 6.140234 5.105763 7.398311 8.624993 9.350126 8.686664 9.833708 4.845225 6.193515 4.031830 4.654111 3.484740 2.623024 2.174392 4.053148 1.103046 7.374110 9.351443 8.494124 10.387266 8.113973 9.565754 10.462359 7.209725 10.058669 5.619582 2.374258 11.441138 5.140406 3.981860 3.982450 1.784976 0.000000 7.585982 9.769206 10.498849 6.236073 5.769678 7.275671 8.682279 9.369274 8.503324 9.477860 4.851007 6.622716 4.485803 4.227929 2.892147 3.275934 2.187521 2.925683 1.107474 7.113584 9.318515 8.772195 10.328688 8.050852 9.076080 10.014819 7.689429 10.275263 4.981679 3.522220 11.174237 3.988798 3.044064 2.470374 1.776484 1.784937 0.000000 C14H18N2O3 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 0 0 0 244.1613999999999 AuxInfo=1/0/N:19,18,16,14,7,10,12,17,15,13,11,8,9,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:37OOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s2s7;s1s8;s3s9;s4;s4s5;s5s11;s11;s14;s13;s15s16;s15;s17;s6;s7;s7;s8;s9;s10;s10;s12;s2;s14;s16;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8526256 0.1848297 0.1716132 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= 11325 NPrTT= 57744 LenC2= 9916 LenP2D= 32039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.70D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -878.007310508252 -878.026492827912 -0.019182319660 -878.254615766371 -0.228122938459 -878.270773568908 -0.016157802537 -878.325350616241 -0.054577047333 -878.328481198350 -0.003130582108 -878.328665707178 -0.000184508828 -878.328729747136 -0.000064039958 -878.328734426517 -0.000004679380 -878.328743676765 -0.000009250249 -878.328744225213 -0.000000548448 -878.328744165380 0.000000059834 -878.328744318095 -0.000000152715 -878.328744325925 -0.000000007830 -878.328744326499 -0.000000000574 -878.328744326606 -0.000000000107 -878.328744326621 -0.000000000015 -878.328744327 17 8.741948548488e+02 -4.940239581529e+03 1.742498613970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859095. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.89D+02 1.21D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.10D+02 2.36D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.37D-01 7.05D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.69D-04 1.50D-03. 76 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.55D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.82D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 9.62D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 528 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.375 12.862 161.468 9.311 -12.007 119.356 388.783 32.742 326.817 28.543 -42.581 200.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2837.200S 2018-02-19T16:51:28.000+01:00 -18.78569 -18.78028 -18.76597 -14.04902 -13.97999 -10.00311 -9.96459 -9.96390 -9.95804 -9.94713 -9.93233 -9.91714 -9.91499 -9.90785 -9.90332 -9.90118 -9.89169 -9.88804 -9.88449 -0.96882 -0.94808 -0.93361 -0.92110 -0.80939 -0.76801 -0.71968 -0.71053 -0.68912 -0.68251 -0.63228 -0.61884 -0.61110 -0.57501 -0.54687 -0.53655 -0.51736 -0.51254 -0.49164 -0.47864 -0.46249 -0.45751 -0.43183 -0.42693 -0.42083 -0.40183 -0.39171 -0.38296 -0.38199 -0.37252 -0.37007 -0.36893 -0.35140 -0.34702 -0.34652 -0.33591 -0.33491 -0.32891 -0.31908 -0.30552 -0.30325 -0.29678 -0.28095 -0.27592 -0.25897 -0.24480 -0.23665 -0.22262 -0.20643 -0.19174 -0.19025 -0.04261 -0.01418 -0.00067 0.01108 0.04905 0.06469 0.07352 0.08673 0.09235 0.09489 0.10330 0.11033 0.11072 0.11664 0.12101 0.12376 0.12818 0.13015 0.14018 0.14780 0.15030 0.15134 0.15476 0.15910 0.17027 0.17473 0.17746 0.18267 0.19540 0.20028 0.20423 0.21500 0.22039 0.23562 0.23868 0.24285 0.24789 0.25228 0.26798 0.27222 0.28834 0.28977 0.29633 0.30156 0.30785 0.31340 0.31600 0.32168 0.33185 0.34178 0.34354 0.35394 0.36156 0.36639 0.37970 0.38526 0.38690 0.38915 0.39799 0.40889 0.41304 0.41800 0.42440 0.42795 0.43745 0.44384 0.45459 0.46227 0.46550 0.47549 0.47953 0.48032 0.49588 0.51138 0.52643 0.54345 0.55617 0.57107 0.58548 0.59028 0.63109 0.64179 0.64726 0.65573 0.66601 0.68719 0.69281 0.71812 0.73809 0.74755 0.76191 0.77232 0.81218 0.83789 0.84464 0.85632 0.87231 0.87738 0.88850 0.90103 0.91167 0.93943 0.95886 0.97122 0.99833 1.00091 1.01265 1.01474 1.01990 1.03182 1.03456 1.05084 1.07666 1.08099 1.09896 1.10762 1.12481 1.13293 1.14385 1.16089 1.17182 1.19836 1.20527 1.22745 1.23700 1.26575 1.30690 1.33364 1.34367 1.37916 1.41363 1.46355 1.50419 1.58932 1.62066 1.72219 1.78040 22.32494 22.43105 22.50332 22.52648 22.54646 22.57237 22.61562 22.62482 22.63420 22.65764 22.66407 22.69760 22.73293 22.81283 31.52307 31.57997 41.44226 41.51242 41.54322 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 35 36 37 O O O N N C 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 -0.258258 -0.464022 -0.480184 -0.193561 -0.068848 -0.121485 -0.509007 -0.095604 -0.003276 -0.416591 0.338993 -0.274892 -0.043967 -0.553921 0.382784 -0.536645 0.362521 -0.824727 -0.821728 0.241901 0.248676 0.267795 0.237884 0.251774 0.227292 0.209188 0.319116 0.364529 0.238893 0.252712 0.365543 0.229006 0.224618 0.225364 0.221682 0.234433 0.222013 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C C C C C C C C C -0.258258 -0.099493 -0.114641 -0.193561 -0.068848 0.120416 0.007464 0.142280 0.248498 0.019889 0.338993 0.044224 -0.043967 -0.315028 0.382784 -0.283934 0.362521 -0.145738 -0.143600 0.00000 1.17039524e+00 -1.90581191e+00 8.87052382e-02 2.44374984e+02 1.28616918e+01 1.61467808e+02 9.31129328e+00 -1.20066607e+01 1.19356372e+02 -0.0009 -0.0007 -0.0006 2.7321 6.7347 14.2878 30.9346 43.3186 57.3159 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2638 43.3109 57.3150 80.3438 114.3791 119.8646 127.7937 147.3321 147.8792 185.4199 197.9343 231.8718 268.3279 297.4132 302.4055 330.8466 333.8949 342.6953 372.1428 395.5201 432.6462 445.3135 467.2923 478.3990 502.0360 525.9804 572.4270 600.5158 625.8386 655.6832 657.9971 725.4630 763.1920 770.6588 782.6826 823.8941 838.1667 853.8816 873.2505 876.1086 894.7484 907.5864 960.3866 972.4967 987.2110 995.9369 1002.4320 1009.2026 1030.9887 1039.0834 1050.4193 1052.8960 1077.5778 1104.2633 1118.1020 1151.3817 1170.3940 1178.0181 1193.7738 1211.8880 1222.3245 1232.2813 1255.6620 1263.4600 1278.7323 1292.5004 1293.8859 1309.2355 1333.6898 1352.1578 1372.9679 1375.3279 1388.3229 1393.6767 1406.1943 1412.5692 1436.7647 1449.1151 1462.6049 1466.6985 1468.5671 1476.4954 1484.5164 1486.2451 1487.5869 1581.8720 1641.7741 2966.4659 2967.6471 2971.1374 2981.7334 2998.4660 3036.8324 3040.0529 3040.1348 3049.8299 3079.7437 3081.7253 3083.7240 3115.8280 3131.7826 3149.4747 3208.8695 3542.8554 3600.2692 5.1930 4.6406 4.9136 4.6008 4.7021 3.1387 1.4363 2.1317 3.1097 1.3315 2.5846 1.2506 2.9651 2.9378 2.9006 3.9757 3.4957 4.0612 3.3211 3.7628 2.6695 5.5775 4.3693 1.1647 4.5864 4.5646 3.4383 4.6982 4.5227 4.2194 4.5346 5.5113 4.9722 3.7508 5.8896 2.7983 3.2440 1.4644 1.3308 3.8481 1.4602 2.2868 4.7601 4.3066 3.4161 2.2452 1.5306 1.8590 1.4376 2.5902 3.1850 1.6263 2.0439 1.7705 2.4386 1.5178 2.4628 1.4369 1.9692 1.2529 1.3934 1.4288 1.3153 1.3981 1.2419 2.7963 1.4418 1.3412 5.2586 1.4653 1.4121 1.4064 3.7221 1.2364 1.2981 1.6594 2.2914 3.0704 1.0489 2.3149 1.1665 1.0461 1.3151 1.0838 1.5336 8.3090 7.6671 1.0379 1.0378 1.0594 1.0806 1.0863 1.0970 1.1069 1.0978 1.0630 1.0984 1.0882 1.0975 1.1039 1.0919 1.0924 1.1000 1.0655 1.0670 0.0028 0.0051 0.0095 0.0175 0.0362 0.0266 0.0138 0.0273 0.0401 0.0270 0.0597 0.0396 0.1258 0.1531 0.1563 0.2564 0.2296 0.2810 0.2710 0.3468 0.2944 0.6517 0.5621 0.1571 0.6811 0.7440 0.6638 0.9982 1.0437 1.0688 1.1567 1.7090 1.7064 1.3125 2.1257 1.1191 1.3427 0.6291 0.5979 1.7402 0.6888 1.1098 2.5868 2.3997 1.9616 1.3121 0.9062 1.1155 0.9003 1.6477 2.0706 1.0622 1.3983 1.2720 1.7962 1.1855 1.9877 1.1748 1.6534 1.0841 1.2266 1.2784 1.2218 1.3150 1.1964 2.7523 1.4221 1.3545 5.5110 1.5784 1.5683 1.5674 4.2269 1.4150 1.5123 1.9508 2.7869 3.7988 1.3220 2.9340 1.4823 1.3436 1.7075 1.4106 1.9996 12.2502 12.1762 5.3812 5.3848 5.5101 5.6602 5.7545 5.9608 6.0275 5.9778 5.8256 6.1382 6.0892 6.1492 6.3141 6.3101 6.3841 6.6736 7.8797 8.1485 0.6375 1.3854 2.8035 0.6462 5.6916 2.5598 0.2197 0.6673 4.4011 4.6554 25.8545 106.9495 10.9250 0.7324 2.6284 9.1966 0.5219 3.9916 13.3303 15.6294 10.6760 3.5327 2.2026 199.3112 8.4768 4.3221 5.6130 5.5351 9.8234 5.8132 25.9133 1.1800 23.6089 3.0215 4.9703 18.4991 2.7254 18.3734 17.7072 81.8098 23.1156 39.5366 51.2001 98.5491 9.7880 76.5981 7.0595 2.1198 15.3351 27.5115 17.3800 0.0344 4.8146 17.1601 1.4740 26.5360 1.7183 30.5906 3.0178 50.4329 63.6869 152.9742 20.8301 8.7970 1.0503 6.9820 0.8065 20.6647 56.4604 4.5396 5.2757 23.7295 4.4717 7.7521 15.9139 2.5196 12.7764 64.3386 0.0522 33.2692 15.3692 29.9204 14.4450 6.8160 22.7000 6.6899 5.0658 62.4965 35.7420 35.0521 18.8745 54.5323 42.8194 43.0257 13.9632 16.3044 33.8817 19.2773 9.5654 12.2608 16.0002 8.2936 19.4487 22.6448 8.2793 8 8 8 7 7 6 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 0.07 -0.01 -0.13 -0.02 0.02 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