Gaussian 09 GINC-KIMIK2107 CBGUSER 000005463 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 307.0893609999998 0 1 AuxInfo=1/0/N:21,13,17,16,19,12,14,15,20,18,11,10,4,9,5,6,7,8,2,3,1/E:(16,17)/CRV:3.3,5.3,9.3,10.3,14.1,15.1,18.1,21.4/rA:36P4OOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;s3;s12;s2s12;s2s10s13;s4s14;s10;s5s10s11;s17;s9s11s19;s19;s12;s13;s13;s14;s15;s16;s16;s17;s11;s4;s21;s21;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24727.inp" -scrdir="/scratch/" chk=000005463.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005463 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 31 16 16 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 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 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 1 1 1 1 2 2 3 4 4 5 6 7 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 19 19 21 21 21 3 6 7 8 14 15 12 16 31 18 35 36 20 15 17 18 18 20 30 13 14 22 15 23 24 16 25 26 27 28 19 29 20 21 32 33 34 1.6153 1.6172 1.617 1.5008 1.4371 1.4371 1.4119 1.4166 0.9724 1.2328 0.9808 0.9809 1.2281 1.4337 1.3897 1.4122 1.3993 1.3867 1.0162 1.5103 1.5196 1.0969 1.5182 1.0974 1.0942 1.5179 1.0977 1.0966 1.0942 1.0946 1.3388 1.0846 1.4871 1.495 1.0949 1.0951 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 14 1 16 1 1 15 15 17 18 18 20 3 3 3 13 13 14 12 12 12 15 15 23 2 2 2 12 12 16 2 2 2 10 10 13 4 4 4 14 14 27 10 10 19 5 5 10 17 17 20 9 9 11 19 19 19 32 32 33 1 1 1 1 1 1 2 3 4 6 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 6 7 8 7 8 8 15 12 31 35 36 17 18 18 20 30 30 13 14 22 14 22 22 15 23 24 23 24 24 12 16 25 16 25 25 10 13 26 13 26 26 14 27 28 27 28 28 19 29 29 10 11 11 20 21 21 11 19 19 32 33 34 33 34 34 103.8087 102.6698 115.1106 103.2993 115.3088 114.9831 108.3555 118.2481 107.699 118.9336 118.9327 118.5294 121.2289 120.2417 126.9734 116.4311 116.5954 112.3826 111.5568 109.8936 101.2729 110.3633 111.1381 101.7444 110.7414 113.6287 112.1183 111.3833 107.2882 105.823 109.7794 107.2602 113.383 111.0266 109.3415 109.4571 107.055 107.1752 113.0241 109.7723 110.156 108.6505 108.9517 107.2806 111.8406 111.11 108.8803 124.5158 116.8737 118.5985 123.8051 121.106 115.0889 118.3587 123.5935 118.0478 123.5737 121.6049 114.8214 110.4351 111.9764 110.4352 107.6725 108.5364 107.6577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 3 7 8 3 6 8 15 15 15 14 14 14 1 1 1 31 31 31 17 17 17 18 18 18 15 15 18 18 15 15 17 17 20 20 30 30 18 18 30 30 3 3 3 14 14 14 22 22 22 3 3 3 13 13 13 22 22 22 12 12 12 23 23 23 24 24 24 2 2 2 12 12 12 25 25 25 10 10 29 29 17 17 21 21 17 17 17 20 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 19 3 3 3 6 6 6 7 7 7 14 14 14 15 15 15 12 12 12 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 12 12 12 35 35 35 36 36 36 12 16 25 10 13 26 13 14 22 14 27 28 2 13 26 2 13 26 19 29 19 29 5 11 5 11 5 10 5 10 9 19 9 19 15 23 24 15 23 24 15 23 24 2 16 25 2 16 25 2 16 25 2 10 26 2 10 26 2 10 26 4 27 28 4 27 28 4 27 28 20 21 20 21 9 11 9 11 32 33 34 32 33 34 -66.9671 -174.3076 60.0001 175.7334 -77.3978 48.8905 -173.754 78.5168 -47.9789 -18.2727 -140.9758 100.3196 -129.6085 -6.7704 111.3982 -60.0045 -172.9589 63.3095 -62.179 59.8972 177.6163 32.8827 -86.3336 150.2565 -147.1277 93.656 -29.7539 -179.9889 1.2911 0.0214 -178.6985 0.0107 179.9973 -179.9999 -0.0133 179.9716 -0.0154 0.0021 -179.9849 -179.9489 0.0339 0.0205 -179.9967 -157.44 -38.1025 82.7297 -38.2791 81.0584 -158.1094 79.5092 -161.1532 -40.321 155.4822 -84.1374 39.4206 35.7315 156.1119 -80.3301 -81.493 38.8873 162.4453 28.8686 149.4627 -87.3395 -89.4877 31.1064 154.3042 150.271 -89.1348 34.0629 -62.3612 177.3372 55.4381 179.5278 59.2262 -62.673 55.052 -65.2496 172.8512 -0.0014 -179.9978 178.6982 -1.2982 179.9588 -0.0244 -0.0446 179.9722 119.9154 -0.0652 -120.0271 -60.081 179.9384 59.9764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10947 LenP2D= 34434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.44D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00311 0.00322 0.00352 0.00454 0.00855 0.00910 0.00936 0.01238 0.01368 0.01407 0.01502 0.01572 0.01668 0.01786 0.02127 0.02407 0.03115 0.03599 0.04257 0.04470 0.04531 0.04870 0.04985 0.05214 0.05563 0.05659 0.05998 0.06062 0.06539 0.06816 0.07170 0.07383 0.07793 0.08203 0.08846 0.11096 0.11800 0.11994 0.12821 0.12991 0.14006 0.15545 0.15792 0.15865 0.16000 0.16009 0.16019 0.16089 0.16170 0.16240 0.16326 0.18700 0.19922 0.20698 0.21405 0.22207 0.23026 0.23739 0.23857 0.24300 0.24958 0.25013 0.25236 0.25673 0.26312 0.29825 0.30102 0.30686 0.32363 0.32960 0.33874 0.33980 0.34013 0.34033 0.34223 0.34240 0.34256 0.34299 0.34353 0.34491 0.35057 0.35517 0.36809 0.38797 0.40384 0.41856 0.42616 0.43159 0.43878 0.44969 0.46525 0.47620 0.47802 0.48306 0.51165 0.51235 0.52831 0.56080 0.73554 0.89178 0.91354 RFO step: Lambda=-8.36640037D-08. 1 2 0.00119265 0.00000069 0.00000066 0.00000042 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 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 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 3.24219 3.23710 3.23396 2.99999 2.81053 2.80831 2.80261 2.76474 1.87219 2.38512 1.87133 1.87346 2.38994 2.78803 2.64225 2.68088 2.64609 2.69752 1.93737 2.90884 2.92236 2.09159 2.92360 2.08762 2.07986 2.89695 2.10039 2.08413 2.10062 2.08320 2.59656 2.06519 2.78291 2.84980 2.08829 2.08510 2.08819 1.72060 1.74516 2.07435 1.79292 2.04825 2.02790 1.91133 2.07558 1.90770 2.02163 1.99233 2.10064 2.05269 2.12965 2.23793 2.01515 2.03009 1.99010 1.85663 1.90541 1.81162 1.95384 1.94247 1.78499 1.90392 1.98809 1.93012 1.95827 1.89633 1.82977 1.92911 1.90432 1.98292 1.89021 1.92406 1.89816 1.85237 1.91103 1.99628 1.84549 1.95962 1.97926 1.94323 1.82933 1.89075 1.91124 1.90866 2.15600 2.00087 2.12553 2.15245 2.15161 1.97903 2.06854 2.15664 2.05789 2.09613 2.19208 1.99496 1.93268 1.94569 1.93132 1.89936 1.85551 1.89659 -1.11317 -2.93955 1.11841 3.00181 -1.49496 0.75262 -1.84290 2.67309 0.41289 -0.22318 -2.36641 1.79829 -2.33664 -0.18108 1.93779 -1.37592 2.92151 0.82371 -1.17809 0.95960 3.02129 0.81865 -1.24832 2.86953 -2.30141 1.91481 -0.25053 3.14074 -0.04299 -0.02337 3.07609 -0.01826 3.13817 -3.13793 0.01850 -3.12596 0.00080 0.01009 3.13686 3.13193 -0.01508 -0.00408 3.13209 -2.65013 -0.60576 1.51608 -0.63779 1.40659 -2.75475 1.45908 -2.77973 -0.65788 2.64513 -1.53002 0.61391 0.54017 2.64820 -1.49105 -1.56440 0.54363 2.68757 0.50889 2.60164 -1.57849 -1.51660 0.57615 2.67920 2.64626 -1.54417 0.55888 -1.28902 2.82766 0.74727 2.94295 0.77644 -1.30395 0.81774 -1.34877 2.85402 0.00716 3.13187 -3.08937 0.03533 -3.13671 0.01066 0.02081 -3.11501 2.12735 0.01000 -2.10289 -1.03103 3.13480 1.02191 -0.00007 -0.00002 -0.00003 0.00011 0.00006 0.00000 0.00008 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00002 0.00000 -0.00001 -0.00019 -0.00020 -0.00015 -0.00027 -0.00028 -0.00023 -0.00037 -0.00038 -0.00033 -0.00001 0.00000 0.00006 0.00002 0.00002 0.00009 0.00000 0.00000 0.00007 0.00038 0.00027 0.00034 0.00031 0.00020 0.00028 0.00043 0.00031 0.00039 0.00018 0.00028 0.00033 0.00022 0.00032 0.00036 0.00023 0.00033 0.00037 -0.00015 -0.00026 0.00009 -0.00002 0.00003 0.00005 0.00014 0.00015 -0.00028 -0.00022 -0.00028 -0.00039 -0.00033 -0.00039 -0.00033 -0.00003 -0.00011 0.00018 0.00034 -0.00001 0.00050 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00003 0.00003 0.00007 -0.00009 0.00004 -0.00012 0.00000 -0.00016 -0.00013 -0.00003 0.00001 0.00000 -0.00002 -0.00009 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00039 -0.00012 -0.00015 0.00009 -0.00021 -0.00007 -0.00011 0.00006 -0.00012 -0.00009 0.00001 -0.00003 0.00002 -0.00004 -0.00002 0.00006 -0.00006 -0.00017 -0.00017 0.00011 0.00020 0.00009 -0.00007 0.00006 0.00004 -0.00012 0.00001 0.00006 -0.00008 0.00000 -0.00015 0.00004 0.00001 0.00016 -0.00002 -0.00004 0.00006 -0.00005 0.00008 -0.00003 0.00010 -0.00006 0.00003 -0.00005 0.00001 -0.00002 -0.00006 -0.00010 0.00015 0.00003 -0.00006 0.00003 0.00002 -0.00001 -0.00001 0.00005 -0.00008 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00048 0.00054 0.00058 0.00119 0.00159 0.00125 -0.00090 -0.00104 -0.00089 0.00044 0.00043 0.00033 -0.00046 -0.00055 -0.00058 -0.00013 -0.00013 -0.00005 0.00261 0.00258 0.00253 -0.00115 -0.00105 -0.00104 -0.00157 -0.00147 -0.00146 -0.00026 -0.00046 0.00017 -0.00002 0.00035 0.00032 -0.00008 -0.00011 -0.00007 -0.00005 0.00010 0.00012 0.00016 0.00013 -0.00001 -0.00004 -0.00008 -0.00022 -0.00007 -0.00025 -0.00039 -0.00024 0.00003 -0.00012 0.00004 -0.00020 -0.00022 0.00002 -0.00010 -0.00013 0.00011 -0.00045 -0.00048 -0.00024 0.00045 0.00037 0.00042 0.00047 0.00039 0.00044 0.00046 0.00038 0.00043 0.00015 0.00020 0.00025 0.00022 0.00026 0.00032 0.00006 0.00011 0.00016 -0.00008 -0.00019 0.00014 0.00002 -0.00009 -0.00007 0.00002 0.00004 -0.00046 -0.00044 -0.00048 -0.00057 -0.00056 -0.00059 3.24186 3.23707 3.23385 3.00017 2.81087 2.80830 2.80312 2.76472 1.87221 2.38515 1.87134 1.87346 2.38997 2.78806 2.64231 2.68079 2.64613 2.69740 1.93736 2.90868 2.92223 2.09157 2.92361 2.08762 2.07984 2.89686 2.10036 2.08413 2.10064 2.08320 2.59654 2.06518 2.78294 2.84980 2.08828 2.08509 2.08819 1.72066 1.74555 2.07422 1.79277 2.04834 2.02769 1.91126 2.07547 1.90776 2.02151 1.99224 2.10066 2.05266 2.12967 2.23789 2.01513 2.03015 1.99004 1.85646 1.90525 1.81173 1.95404 1.94256 1.78492 1.90398 1.98813 1.93001 1.95828 1.89639 1.82969 1.92912 1.90416 1.98296 1.89021 1.92422 1.89814 1.85232 1.91109 1.99623 1.84557 1.95959 1.97936 1.94316 1.82936 1.89070 1.91125 1.90863 2.15593 2.00077 2.12568 2.15248 2.15155 1.97906 2.06856 2.15663 2.05787 2.09618 2.19200 1.99499 1.93267 1.94569 1.93132 1.89936 1.85549 1.89662 -1.11268 -2.93901 1.11899 3.00300 -1.49337 0.75387 -1.84380 2.67205 0.41200 -0.22274 -2.36598 1.79862 -2.33710 -0.18163 1.93721 -1.37605 2.92138 0.82367 -1.17547 0.96218 3.02382 0.81750 -1.24937 2.86848 -2.30297 1.91334 -0.25199 3.14047 -0.04345 -0.02319 3.07606 -0.01792 3.13849 -3.13801 0.01839 -3.12604 0.00076 0.01019 3.13698 3.13209 -0.01495 -0.00409 3.13205 -2.65022 -0.60598 1.51602 -0.63804 1.40619 -2.75499 1.45911 -2.77984 -0.65784 2.64493 -1.53025 0.61393 0.54006 2.64807 -1.49094 -1.56485 0.54315 2.68733 0.50934 2.60201 -1.57807 -1.51613 0.57654 2.67964 2.64672 -1.54379 0.55931 -1.28887 2.82785 0.74751 2.94317 0.77671 -1.30363 0.81780 -1.34866 2.85418 0.00709 3.13168 -3.08923 0.03536 -3.13680 0.01059 0.02082 -3.11497 2.12690 0.00955 -2.10337 -1.03160 3.13424 1.02132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000015 0.005078 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.429588e-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 1 1 1 1 2 2 3 4 4 5 6 7 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 19 19 21 21 21 3 6 7 8 14 15 12 16 31 18 35 36 20 15 17 18 18 20 30 13 14 22 15 23 24 16 25 26 27 28 19 29 20 21 32 33 34 1.7157 1.713 1.7113 1.5875 1.4873 1.4861 1.4831 1.463 0.9907 1.2622 0.9903 0.9914 1.2647 1.4754 1.3982 1.4187 1.4003 1.4275 1.0252 1.5393 1.5464 1.1068 1.5471 1.1047 1.1006 1.533 1.1115 1.1029 1.1116 1.1024 1.374 1.0929 1.4726 1.508 1.1051 1.1034 1.105 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 3 6 6 7 14 1 16 1 1 15 15 17 18 18 20 3 3 3 13 13 14 12 12 12 15 15 23 2 2 2 12 12 16 2 2 2 10 10 13 4 4 4 14 14 27 10 10 19 5 5 10 17 17 20 9 9 11 19 19 19 32 32 33 1 1 1 1 1 1 2 3 4 6 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 6 7 8 7 8 8 15 12 31 35 36 17 18 18 20 30 30 13 14 22 14 22 22 15 23 24 23 24 24 12 16 25 16 25 25 10 13 26 13 26 26 14 27 28 27 28 28 19 29 29 10 11 11 20 21 21 11 19 19 32 33 34 33 34 34 98.5832 99.9901 118.8513 102.7268 117.356 116.1903 109.5109 118.9218 109.3034 115.831 114.1519 120.358 117.6102 122.0199 128.2238 115.4597 116.3158 114.0244 106.3771 109.1722 103.7981 111.9468 111.2952 102.2726 109.0865 113.909 110.5879 112.2005 108.6516 104.838 110.5301 109.1094 113.6128 108.3009 110.2405 108.7566 106.1328 109.4941 114.3783 105.7386 112.2781 113.403 111.3386 104.813 108.3318 109.5061 109.3581 123.5296 114.6411 121.7839 123.3262 123.2782 113.3898 118.5188 123.5663 117.9082 120.0994 125.597 114.3028 110.7344 111.4798 110.6565 108.8256 106.3127 108.6664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 3 7 8 3 6 8 15 15 15 14 14 14 1 1 1 31 31 31 17 17 17 18 18 18 15 15 18 18 15 15 17 17 20 20 30 30 18 18 30 30 3 3 3 14 14 14 22 22 22 3 3 3 13 13 13 22 22 22 12 12 12 23 23 23 24 24 24 2 2 2 12 12 12 25 25 25 10 10 29 29 17 17 21 21 17 17 17 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 3 3 3 6 6 6 7 7 7 14 14 14 15 15 15 12 12 12 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 12 12 12 35 35 35 36 36 36 12 16 25 10 13 26 13 14 22 14 27 28 2 13 26 2 13 26 19 29 19 29 5 11 5 11 5 10 5 10 9 19 9 19 15 23 24 15 23 24 15 23 24 2 16 25 2 16 25 2 16 25 2 10 26 2 10 26 2 10 26 4 27 28 4 27 28 4 27 28 20 21 20 21 9 11 9 11 32 33 34 32 33 -63.7797 -168.424 64.0803 171.9909 -85.655 43.1221 -105.5902 153.1567 23.6568 -12.7871 -135.5854 103.0344 -133.8795 -10.3748 111.0271 -78.8342 167.3899 47.1952 -67.4994 54.9813 173.1073 46.905 -71.5234 164.4117 -131.8608 109.7108 -14.3541 179.951 -2.4634 -1.3389 176.2467 -1.0463 179.8037 -179.7903 1.0598 -179.1045 0.0459 0.5782 179.7287 179.4466 -0.8643 -0.2338 179.4553 -151.8415 -34.7075 86.8652 -36.5425 80.5915 -157.8358 83.5994 -159.2666 -37.6939 151.5549 -87.6639 35.1746 30.9492 151.7304 -85.4311 -89.6335 31.1477 153.9862 29.1571 149.063 -90.4411 -86.8949 33.0109 153.5069 151.6197 -88.4745 32.0214 -73.8554 162.0129 42.8152 168.6186 44.4869 -74.7108 46.8528 -77.2789 163.5234 0.4103 179.4428 -177.0079 2.0245 -179.7202 0.6106 1.1921 -178.4771 121.8884 0.5729 -120.4867 -59.0736 179.6108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.0893609999998 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10.684995 9.862532 11.175198 0.000000 2.302152 6.780613 3.213294 7.139036 8.985892 3.539685 0.991395 2.902754 10.723099 7.564995 9.572210 4.637408 5.269805 5.563923 6.702235 6.177619 7.570775 8.666684 8.615905 9.654981 9.006845 5.029678 4.954812 5.407682 5.257914 7.354173 5.509937 6.917615 6.891141 10.413296 6.779789 9.203986 8.362128 10.012604 3.884476 0.000000 0.4242956 0.1303553 0.1202308 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= 239 240 240 241 241 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10774 LenP2D= 33624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.59D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1440.44830652675 -1439.98432128602 0.463985240738 -1440.86744325324 -0.883121967226 -1441.01658309604 -0.149139842794 -1441.15054004320 -0.133956947164 -1441.17852526636 -0.027985223158 -1441.18172774534 -0.003202478979 -1441.18218719135 -0.000459446015 -1441.18223170409 -0.000044512742 -1441.18223431998 -0.000002615888 -1441.18232732233 -0.000093002351 -1441.18232722691 0.000000095423 -1441.18232758161 -0.000000354702 -1441.18232773400 -0.000000152387 -1441.18232776097 -0.000000026972 -1441.18232776325 -0.000000002281 -1441.18232776337 -0.000000000116 -1441.18232776336 0.000000000010 -1441.18232776 18 1.437432988762e+03 -7.346644401595e+03 2.489692773371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 2818572288 MDV= 2341686557 LenX= 2341686557 LenY= 2341624612 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02008368e+00 4.17460528e-01 6.18034078e-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 35 36 15 8 8 8 8 8 8 8 8 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 0.013236362 -0.002864297 0.010764300 -0.010084209 -0.017258021 -0.008653361 0.014311210 -0.043877792 0.025395782 -0.012038624 -0.030725219 -0.010800981 0.017708899 0.018764411 -0.034117228 0.028455360 -0.007930811 -0.051465175 0.032756412 -0.014231389 0.040275493 -0.053637999 0.073481972 0.005516574 -0.052432047 0.017293126 0.011978755 -0.030348927 0.003092999 0.006582100 0.006508048 0.000316067 -0.004295034 -0.017088523 0.001025195 -0.013830112 -0.005174146 0.017954905 -0.005821585 0.024096172 -0.012164596 0.004772091 0.007186842 0.013996134 -0.021511684 0.002337089 0.008929472 -0.001673100 0.021606891 -0.006707792 0.004805187 -0.004800965 -0.013427832 0.015694760 -0.023788731 0.012001075 0.000012098 0.035636579 -0.030863684 0.014393737 0.001519889 -0.000706722 0.000703851 0.003421101 -0.002958246 -0.007021026 -0.001213155 -0.001026485 0.004061557 -0.000785285 0.003984198 -0.001186512 0.004442378 0.001874901 0.011930417 -0.006095986 0.005445798 -0.005430319 0.011653596 0.008734263 0.003245905 -0.001423530 0.000429295 -0.005331877 0.006161316 -0.003986399 -0.003531687 -0.001865228 0.005481085 -0.005700565 -0.003665464 -0.005813203 0.015841048 -0.004988806 0.003246514 0.004265538 0.005422306 -0.003573732 0.000747546 -0.006909108 -0.001175047 0.000664291 0.000554048 0.001720438 -0.005533286 -0.000673767 0.001519418 0.004252501 0.073481972 0.017568414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1441.23718180843 -1441.23724286022 -0.000061051796 -1441.23723992652 0.000002933703 -1441.23724356381 -0.000003637289 -1441.23724366271 -0.000000098902 -1441.23724371053 -0.000000047822 -1441.23724371385 -0.000000003316 -1441.23724371399 -0.000000000146 -1441.23724371403 -0.000000000043 -1441.23724371402 0.000000000013 -1441.23724371 10 1.435379612162e+03 -7.211084887832e+03 2.423332817538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 2818572288 MDV= 2341686557 LenX= 2341686557 LenY= 2341624612 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.562145 -18.833812 -18.833516 -18.833019 -18.794465 -18.785925 -18.771498 -18.758948 -18.750347 -14.079600 -14.059442 -10.056197 -10.021180 -10.017406 -10.004546 -9.982709 -9.975178 -9.961792 -9.937984 -9.937194 -9.904219 -6.530521 -4.746956 -4.746596 -4.746500 -1.029534 -0.999676 -0.981645 -0.976916 -0.969162 -0.959874 -0.939288 -0.917477 -0.905206 -0.859390 -0.758538 -0.753255 -0.721225 -0.660106 -0.650041 -0.636146 -0.625494 -0.596184 -0.574600 -0.557807 -0.533694 -0.528347 -0.514038 -0.499593 -0.477124 -0.470914 -0.467541 -0.455967 -0.442528 -0.431019 -0.422624 -0.409100 -0.402811 -0.391188 -0.385663 -0.384545 -0.380210 -0.377616 -0.371387 -0.366662 -0.361842 -0.352130 -0.350785 -0.344164 -0.336301 -0.333196 -0.321833 -0.317435 -0.304797 -0.299744 -0.287026 -0.278942 -0.273729 -0.256232 -0.250747 -0.242884 -0.228187 -0.218935 -0.213731 -0.096299 -0.082471 -0.044410 -0.023972 -0.015931 0.014109 0.025882 0.029567 0.040849 0.043727 0.052261 0.061129 0.063053 0.068915 0.071676 0.080525 0.091378 0.098196 0.107939 0.118622 0.125987 0.128745 0.137764 0.146991 0.152761 0.159263 0.162022 0.164138 0.169112 0.173325 0.182546 0.190763 0.203277 0.217358 0.222021 0.227140 0.237274 0.251522 0.254703 0.261100 0.270778 0.279032 0.293189 0.299293 0.302199 0.305460 0.320170 0.321654 0.336924 0.341149 0.343525 0.356700 0.359603 0.363427 0.368766 0.374891 0.390155 0.397813 0.399224 0.412249 0.420400 0.422394 0.436529 0.450760 0.458925 0.463904 0.471911 0.484694 0.499004 0.512244 0.525347 0.530972 0.548392 0.568385 0.582638 0.589587 0.600672 0.602878 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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 0.74225 1.22733 0.95361 1.02769 1.06084 0.18481 1.82901 1.83102 1.82844 0.16575 0.16463 0.16611 0.54608 0.57727 0.53564 0.30214 0.20855 0.30008 1.13244 0.85924 0.94853 0.94037 1.06290 1.04115 1.28972 0.28612 0.28684 0.40957 1.13244 0.85932 0.94102 0.95828 1.13045 1.12609 1.14322 0.38966 0.42974 0.41138 1.13237 0.85946 0.95023 0.90509 1.31956 1.05436 1.05857 0.50945 0.35064 0.27644 1.13252 0.85919 0.97293 0.85866 1.26429 1.08688 1.03017 0.42499 0.38235 0.25299 1.13236 0.85950 0.93869 0.95107 1.15879 1.16519 1.11644 0.43662 0.46828 0.44187 1.13238 0.85947 0.94283 0.94853 1.18774 1.22454 1.02235 0.51925 0.49890 0.30671 1.13276 0.85899 0.97092 1.00002 1.14768 0.96428 1.19094 0.46766 0.35028 0.49608 1.13253 0.85916 0.97555 0.85634 1.03975 1.08404 1.24794 0.22815 0.38794 0.42975 1.15917 0.83105 0.82666 0.69372 0.97902 1.11833 1.00246 0.11450 0.34240 0.09751 1.15920 0.83104 0.83191 0.73116 0.98724 1.11432 1.01382 0.15358 0.41264 0.17053 1.17447 0.81399 0.74467 0.58441 0.83212 0.89290 0.81427 0.04434 0.05516 0.11758 1.17424 0.81417 0.72710 0.63931 0.84265 0.91566 0.93113 0.04308 0.19591 0.21664 1.17448 0.81393 0.74808 0.55434 0.72904 0.89644 0.91687 0.02064 0.04688 0.15470 1.17447 0.81403 0.74909 0.57674 0.79357 0.73870 0.98965 0.00320 0.02246 0.17776 1.17439 0.81420 0.74352 0.62271 0.92190 0.73158 0.94124 0.16288 0.04762 0.20004 1.17438 0.81404 0.76350 0.46961 0.96114 0.81468 0.81666 0.09660 0.19643 0.10629 1.17444 0.81440 0.79267 0.12189 0.84399 0.80997 0.85481 0.15240 0.15087 0.06604 1.17431 0.81406 0.74975 0.40527 0.88677 0.83087 0.89219 -0.08913 0.14864 -0.05282 1.17454 0.81399 0.79101 0.25550 0.87915 0.78651 0.82500 0.09507 0.16336 0.11890 1.17418 0.81435 0.72385 0.73324 0.93737 0.92689 0.86976 0.20776 0.21961 0.15523 0.51276 0.20391 0.50884 0.23448 0.50871 0.20794 0.51207 0.26447 0.51032 0.21362 0.51093 0.27426 0.51165 0.25109 0.51200 0.21694 0.48119 0.15695 0.49011 0.17489 0.50552 0.24716 0.51034 0.27981 0.50522 0.24418 0.46557 0.12749 0.46666 0.12851 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 P O O O O O O O O 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 1.348743 -0.256878 -0.521604 -0.416182 -0.264968 -0.668830 -0.642692 -0.579609 -0.241158 -0.164831 -0.405457 -0.073915 -0.499885 -0.055392 -0.039671 -0.360081 -0.213329 0.218519 0.240080 0.096965 -0.762237 0.283336 0.256671 0.283357 0.223466 0.276051 0.214807 0.237265 0.271060 0.361865 0.334999 0.247315 0.209850 0.250600 0.406937 0.404831 0.00000 2.51245033e+00 3.16827501e-01 1.25648906e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3860 0.8053 3.1937 7.1853 -136.8578 -144.9573 -125.0258 11.3237 0.8035 -7.0995 -1.2441 -9.3437 10.5879 11.3237 0.8035 -7.0995 148.0703 4.8774 40.7139 -35.0434 41.0413 -44.7094 12.9017 -1.3696 31.0591 1.7886 -8844.5347 -2205.1284 -1194.9765 442.2097 95.1723 -178.7750 -252.7278 -45.5607 26.7144 -1571.4248 -1376.2957 -495.5694 -84.1663 24.4325 74.3717 0 -1441.2372437 6.151E-9 3.228E-5 -0.9249864,-6.9468218,7.8718083,8.4188968,0.5974104,-5.2782775 C01 [X(C10H15N2O8P1)] 2.5124503 0.3168275 1.2564891 @ 0.000030196 -0.000181484 0.000001435 -0.000073744 -0.000000755 -0.000006994 0.000057464 0.000080655 0.000064333 0.000042373 -0.000004840 -0.000019751 -0.000003613 0.000006610 -0.000011844 0.000004440 -0.000013456 0.000022012 0.000002266 0.000013180 -0.000033936 -0.000054232 0.000094628 0.000016532 -0.000014982 -0.000008392 0.000012052 -0.000037195 -0.000000633 -0.000015910 -0.000020286 -0.000001625 0.000022123 -0.000077560 0.000004184 -0.000086675 0.000011952 -0.000011161 -0.000002147 0.000115300 -0.000018630 0.000029745 0.000035015 0.000022084 -0.000010068 -0.000037236 0.000020410 -0.000000064 -0.000004285 -0.000008121 0.000027957 0.000025137 -0.000002990 0.000038797 -0.000003627 -0.000000554 -0.000000330 0.000031700 0.000014698 -0.000036651 0.000003108 -0.000009739 0.000000785 0.000004887 -0.000001134 0.000003975 -0.000005144 -0.000005148 0.000000613 -0.000003241 -0.000000524 0.000006363 -0.000008252 0.000007410 -0.000009288 0.000001165 -0.000007135 0.000000753 0.000005999 -0.000001828 -0.000009093 -0.000001929 0.000009229 -0.000004423 0.000003717 -0.000003661 -0.000011136 -0.000000963 -0.000003055 0.000005008 -0.000025521 0.000006740 0.000006238 0.000003993 -0.000006914 0.000000281 -0.000000057 -0.000005018 -0.000002421 -0.000000952 -0.000002861 0.000000729 -0.000003634 0.000017032 0.000005997 -0.000002261 0.000002798 -0.000004996 307.0893609999998 AuxInfo=1/0/N:21,13,17,16,19,12,14,15,20,18,11,10,4,9,5,6,7,8,2,3,1/E:(16,17)/CRV:3.3,5.3,9.3,10.3,14.1,15.1,18.1,21.4/rA:36P4OOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;s3;s12;s2s12;s2s10s13;s4s14;s10;s5s10s11;s17;s9s11s19;s19;s12;s13;s13;s14;s15;s16;s16;s17;s11;s4;s21;s21;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000005463 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H15N2O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.0893609999998 0 1 AuxInfo=1/0/N:21,13,17,16,19,12,14,15,20,18,11,10,4,9,5,6,7,8,2,3,1/E:(16,17)/CRV:3.3,5.3,9.3,10.3,14.1,15.1,18.1,21.4/rA:36P4OOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;s3;s12;s2s12;s2s10s13;s4s14;s10;s5s10s11;s17;s9s11s19;s19;s12;s13;s13;s14;s15;s16;s16;s17;s11;s4;s21;s21;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18244.inp" -scrdir="/scratch/" chk=000005463-Freq.chk nprocshared=12 mem=21GB #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 000005463 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 31 16 16 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 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 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| 0.000204 0.000062 0.073178 0.028704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.017856e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.1352767633 248 576 248 84 84 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 36 36 36 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 0 307.0893609999998 AuxInfo=1/0/N:21,13,17,16,19,12,14,15,20,18,11,10,4,9,5,6,7,8,2,3,1/E:(16,17)/CRV:3.3,5.3,9.3,10.3,14.1,15.1,18.1,21.4/rA:36P4OOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;s3;s12;s2s12;s2s10s13;s4s14;s10;s5s10s11;s17;s9s11s19;s19;s12;s13;s13;s14;s15;s16;s16;s17;s11;s4;s21;s21;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.131615 0.000000 1.715692 3.631841 0.000000 5.945835 3.106378 4.393848 0.000000 7.077044 4.001906 6.285664 6.994028 0.000000 1.712997 5.442832 2.599081 5.833959 7.424007 0.000000 1.711338 6.251010 2.625069 6.435214 8.631617 2.674824 0.000000 1.587528 5.716433 2.844718 7.157146 6.759527 2.820259 2.801260 0.000000 9.590240 6.236866 8.525870 8.895125 4.676218 10.564444 10.700784 9.208359 0.000000 5.981851 2.407317 4.820571 5.459340 2.360743 6.660272 7.276361 5.932525 4.114369 0.000000 8.060984 4.639762 7.071617 7.599307 2.343759 8.792627 9.395211 7.703839 2.334068 2.355951 0.000000 2.757579 2.404465 1.483079 3.874673 4.985388 3.136826 4.032882 3.503423 7.676784 3.701653 5.993375 0.000000 3.471998 2.424809 2.535309 4.910487 3.795816 4.182955 4.892062 3.542160 6.390052 2.540570 4.668774 1.539292 0.000000 4.044917 1.487268 2.425770 2.504447 5.197534 4.341089 4.962643 4.949065 7.399750 3.559457 5.901083 1.546445 2.428247 0.000000 4.894294 1.486094 3.720451 4.525031 2.807337 5.341604 6.265251 5.069437 5.589628 1.475363 3.713190 2.403198 1.547102 2.428334 0.000000 4.691609 2.482182 3.237938 1.463038 6.203111 4.487576 5.415830 5.865959 8.666807 4.842990 7.115861 2.576968 3.780895 1.532999 3.640414 0.000000 6.348469 2.861968 5.050018 5.517558 3.627694 7.255737 7.395441 6.367384 3.633943 1.398217 2.717815 4.222393 3.212409 3.814547 2.493365 5.162516 0.000000 6.966032 3.568910 5.996296 6.626948 1.262151 7.544344 8.388292 6.703142 3.658986 1.418660 1.400250 4.800388 3.527293 4.815456 2.475751 5.982303 2.463952 0.000000 7.554434 4.173305 6.319921 6.687853 4.172212 8.558501 8.541664 7.433785 2.436466 2.442422 2.436533 5.573552 4.478822 5.158443 3.778291 6.471502 1.374040 2.910081 0.000000 8.422514 5.000189 7.324255 7.744622 3.687004 9.342356 9.571922 8.118178 1.264700 2.852389 1.427468 6.427927 5.161624 6.163975 4.327696 7.442199 2.447221 2.543980 1.472650 0.000000 8.288996 5.162712 7.007887 7.213706 5.679871 9.430361 9.034433 8.235135 2.930600 3.840314 3.819095 6.497478 5.562307 5.942086 5.030856 7.209469 2.540384 4.417769 1.508049 2.553792 0.000000 2.894324 2.921812 2.121969 4.114099 5.117976 2.657658 4.294005 3.671191 8.381237 4.300615 6.502556 1.106824 2.206353 2.204495 2.863561 2.668950 5.054978 5.197290 6.411287 7.122614 7.444145 0.000000 3.577434 2.909122 2.621337 5.276159 4.305280 4.671352 4.763842 3.523074 6.025455 2.649391 4.643131 2.168394 1.104721 2.825377 2.194524 4.315425 2.856718 3.757105 4.007142 4.855739 4.900108 3.082872 0.000000 3.469382 3.358730 3.066266 5.850186 3.663291 4.096042 5.063261 3.139500 6.699339 3.063694 4.840374 2.225763 1.100617 3.407181 2.211710 4.611566 3.935998 3.672380 5.075658 5.520138 6.250981 2.487351 1.791499 0.000000 4.170878 2.128306 2.456904 2.686704 5.817310 4.784400 4.786541 5.093094 7.320001 3.845751 6.129162 2.169408 2.866386 1.111478 3.039624 2.182758 3.697071 5.224463 4.943437 6.139696 5.468499 3.067768 2.830965 3.923994 0.000000 5.343762 2.125721 4.363738 4.956019 2.272107 5.508867 6.844895 5.455429 5.973870 2.067789 3.839240 2.929612 2.214397 3.101378 1.102875 3.998817 3.347533 2.456867 4.499051 4.752969 5.863869 2.985246 3.088686 2.446624 3.923969 0.000000 4.148298 3.410165 2.908135 2.135346 6.977954 3.771630 4.672163 5.507282 9.540825 5.651444 7.976835 2.692239 4.145292 2.158166 4.368903 1.111601 5.964894 6.807539 7.295167 8.305461 7.988124 2.641942 4.644030 4.867501 2.618449 4.722928 0.000000 5.180683 2.601099 3.901171 2.044604 5.858153 4.716343 6.108088 6.245993 8.785319 4.891872 7.048029 2.943482 4.000023 2.166541 3.621707 1.102381 5.457581 5.835075 6.762594 7.556184 7.660505 2.684199 4.747160 4.679408 3.077270 3.669329 1.806454 0.000000 5.833580 2.530928 4.396696 4.769474 4.461508 6.781481 6.704535 6.066229 4.574549 2.103215 3.806413 3.755715 3.075086 3.154225 2.614968 4.502023 1.092850 3.407276 2.159667 3.460540 2.802937 4.705650 2.601573 4.001446 2.795351 3.641145 5.244829 4.985645 0.000000 8.839929 5.512205 7.943426 8.477195 2.536841 9.511214 10.237004 8.385020 2.522309 3.277607 1.025211 6.825289 5.474605 6.804388 4.525254 7.968917 3.743021 2.060577 3.361976 2.094344 4.636098 7.240933 5.519215 5.502018 7.100307 4.461382 8.833763 7.809870 4.831199 0.000000 5.893815 3.569743 4.318707 0.990718 7.561503 5.962968 6.145846 7.157634 9.075263 5.801896 7.962967 4.104387 5.160544 2.757546 4.959273 2.019974 5.650863 7.071992 6.769901 7.955020 7.113074 4.515823 5.338882 6.154557 2.540026 5.551889 2.377680 2.878091 4.765665 8.893738 0.000000 8.632982 6.024106 7.502434 8.167968 6.160095 9.895628 9.340560 8.410519 2.909460 4.484062 4.173060 7.104102 6.059080 6.727454 5.713027 8.074569 3.270989 4.921507 2.162270 2.842523 1.105075 8.070178 5.288217 6.629206 6.223294 6.538945 8.786485 8.551482 3.589960 4.878063 8.027820 0.000000 7.815873 4.914837 6.467676 6.606660 6.184632 8.988813 8.396597 7.916647 4.015269 4.071709 4.606232 6.120675 5.395669 5.465381 5.013018 6.687421 2.674423 4.942178 2.170317 3.491022 1.103388 7.131625 4.660775 6.205680 4.826147 5.964365 7.398500 7.269660 2.479774 5.510262 6.380591 1.795990 0.000000 9.254899 5.701374 7.897479 7.579320 6.139836 10.318111 10.001984 9.264011 2.914692 4.472945 4.154703 7.303792 6.424667 6.594401 5.699930 7.738547 3.262488 4.901748 2.161251 2.837593 1.105023 8.209201 5.858282 7.137331 6.152822 6.447647 8.593102 8.134057 3.560200 4.857172 7.507503 1.768686 1.794160 0.000000 2.322331 6.326028 3.525588 6.766197 7.969503 0.990267 3.116641 3.034408 11.273014 7.410448 9.448941 4.028772 4.925394 5.293874 6.107882 5.410961 8.075009 8.191553 9.356089 10.065648 10.266348 3.460779 5.426826 4.657818 5.763685 6.175748 4.680831 5.547286 7.661538 10.110271 6.919953 10.684996 9.862533 11.175198 0.000000 2.302152 6.780612 3.213293 7.139035 8.985891 3.539685 0.991395 2.902754 10.723098 7.564994 9.572209 4.637407 5.269805 5.563922 6.702235 6.177618 7.570774 8.666684 8.615905 9.654980 9.006845 5.029677 4.954812 5.407681 5.257914 7.354172 5.509936 6.917614 6.891141 10.413296 6.779789 9.203986 8.362128 10.012604 3.884476 0.000000 C10H15N2O8P 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 0 307.0893609999998 AuxInfo=1/0/N:21,13,17,16,19,12,14,15,20,18,11,10,4,9,5,6,7,8,2,3,1/E:(16,17)/CRV:3.3,5.3,9.3,10.3,14.1,15.1,18.1,21.4/rA:36P4OOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;s3;s12;s2s12;s2s10s13;s4s14;s10;s5s10s11;s17;s9s11s19;s19;s12;s13;s13;s14;s15;s16;s16;s17;s11;s4;s21;s21;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4242957 0.1303553 0.1202308 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= 12880 NPrTT= 65465 LenC2= 10774 LenP2D= 33624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.59D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1440.49570850472 -1439.24637012557 1.249338379142 -1440.29586119369 -1.049491068117 -1438.40916712732 1.886694066375 -1441.15963586963 -2.750468742314 -1441.15823699120 0.001398878430 -1441.23349024911 -0.075253257912 -1441.23645137566 -0.002961126550 -1441.23709755780 -0.000646182138 -1441.23718262146 -0.000085063657 -1441.23720909246 -0.000026471002 -1441.23721468190 -0.000005589442 -1441.23720242532 0.000012256581 -1441.23720207730 0.000000348022 -1441.23720281602 -0.000000738720 -1441.23720297835 -0.000000162327 -1441.23720304712 -0.000000068771 -1441.23720305099 -0.000000003871 -1441.23720305113 -0.000000000147 -1441.23720305115 -0.000000000021 -1441.23720305117 -0.000000000019 -1441.23720305 21 1.435379858493e+03 -7.211085531167e+03 2.423333192859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484606132. IVT= 208006 IEndB= 208006 NGot= 2818572288 MDV= 2341685157 LenX= 2341685157 LenY= 2341623212 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408904. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.76D+02 1.15D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.25D+02 2.42D+00. 108 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.23D-01 6.89D-02. 108 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 5.07D-04 1.45D-03. 91 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.24D-08 3.15D-05. 12 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 6.82D-12 2.66D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.76D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.364 -13.867 139.658 13.008 7.074 163.366 371.569 -47.763 248.190 43.363 18.296 314.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2625.200S 2017-04-14T04:11:28.000+02:00 -76.56212 -18.83381 -18.83349 -18.83302 -18.79445 -18.78587 -18.77149 -18.75895 -18.75035 -14.07961 -14.05945 -10.05620 -10.02119 -10.01741 -10.00456 -9.98271 -9.97519 -9.96179 -9.93799 -9.93720 -9.90423 -6.53050 -4.74694 -4.74658 -4.74648 -1.02953 -0.99968 -0.98164 -0.97691 -0.96916 -0.95988 -0.93929 -0.91745 -0.90521 -0.85940 -0.75854 -0.75326 -0.72123 -0.66011 -0.65004 -0.63614 -0.62550 -0.59618 -0.57460 -0.55781 -0.53369 -0.52835 -0.51404 -0.49960 -0.47713 -0.47092 -0.46754 -0.45597 -0.44252 -0.43102 -0.42263 -0.40910 -0.40281 -0.39119 -0.38566 -0.38454 -0.38021 -0.37762 -0.37139 -0.36666 -0.36184 -0.35213 -0.35079 -0.34417 -0.33630 -0.33319 -0.32183 -0.31744 -0.30479 -0.29973 -0.28702 -0.27892 -0.27371 -0.25623 -0.25075 -0.24288 -0.22818 -0.21894 -0.21373 -0.09628 -0.08247 -0.04442 -0.02395 -0.01591 0.01413 0.02589 0.02957 0.04085 0.04374 0.05226 0.06113 0.06305 0.06893 0.07171 0.08051 0.09136 0.09819 0.10794 0.11861 0.12598 0.12874 0.13775 0.14699 0.15275 0.15925 0.16202 0.16414 0.16910 0.17332 0.18257 0.19075 0.20326 0.21735 0.22195 0.22714 0.23726 0.25151 0.25470 0.26102 0.27070 0.27902 0.29318 0.29927 0.30216 0.30543 0.32013 0.32166 0.33697 0.34118 0.34355 0.35670 0.35963 0.36344 0.36879 0.37483 0.39021 0.39786 0.39927 0.41226 0.42042 0.42239 0.43654 0.45076 0.45890 0.46393 0.47191 0.48467 0.49902 0.51224 0.52535 0.53097 0.54839 0.56838 0.58262 0.58959 0.60069 0.60288 0.61747 0.63104 0.64786 0.65976 0.67268 0.70418 0.70773 0.71677 0.73927 0.74708 0.75168 0.77122 0.77973 0.79504 0.79908 0.80182 0.80450 0.80868 0.81932 0.83063 0.83867 0.85467 0.85951 0.86995 0.88095 0.88921 0.90944 0.91284 0.93787 0.94670 0.95186 0.97311 0.98809 1.00448 1.01485 1.01739 1.05963 1.06526 1.07194 1.08397 1.09566 1.10467 1.13408 1.15145 1.17781 1.21164 1.23063 1.25292 1.28714 1.32727 1.34374 1.37644 1.42335 1.48771 1.51349 1.55521 1.66311 1.68595 1.70053 1.72153 1.81804 4.55255 4.60911 4.64957 6.11838 22.30134 22.38596 22.41840 22.49818 22.53445 22.54582 22.60389 22.61138 22.62966 22.71702 31.45007 31.46730 41.35028 41.40312 41.44153 41.47776 41.51048 41.53259 41.55188 41.56213 166.45884 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 P O O O O O O O O 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 1.349240 -0.256978 -0.521700 -0.416191 -0.264991 -0.668864 -0.642750 -0.579804 -0.241115 -0.164788 -0.405308 -0.074221 -0.499865 -0.055121 -0.039475 -0.360121 -0.213454 0.218539 0.240167 0.096713 -0.762229 0.283361 0.256697 0.283340 0.223448 0.275944 0.214818 0.237258 0.271034 0.361877 0.334998 0.247331 0.209855 0.250614 0.406907 0.404832 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 20 21 P O O O O O O O O N N C C C C C C C C C C 1.349240 -0.256978 -0.521700 -0.081192 -0.264991 -0.261957 -0.237918 -0.579804 -0.241115 -0.164788 -0.043432 0.209140 0.040172 0.168327 0.236470 0.091955 0.057580 0.218539 0.240167 0.096713 -0.054429 0.00000 -2.56084631e+00 -4.24114223e-01 1.11903499e+00 2.20364348e+02 -1.38668416e+01 1.39657792e+02 1.30084000e+01 7.07382895e+00 1.63365556e+02 -7.0867 -4.3602 -2.8063 -0.0019 -0.0018 -0.0017 5.5592 13.3724 18.3698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5546 12.6435 18.1301 20.5551 43.7723 68.2631 82.3340 88.4504 111.2774 125.1677 142.3317 159.4002 175.0942 181.7792 199.7729 208.3103 238.1501 259.5546 277.2669 288.7081 289.8997 309.1653 339.9733 350.9720 369.9750 375.1557 383.1929 394.4276 432.4272 460.7609 487.1929 500.6461 538.5003 558.1478 593.1521 648.6518 661.0011 699.3707 712.8266 717.5776 744.5169 752.9199 769.3932 781.1110 804.4977 846.6044 877.6146 897.1064 921.8467 955.7507 980.4347 1009.5526 1012.5337 1019.3706 1022.7187 1025.2198 1050.4119 1070.2389 1074.9045 1083.5557 1107.7281 1131.6169 1138.4324 1155.6604 1185.8882 1224.9275 1245.3038 1251.6761 1269.6454 1306.5496 1309.7007 1330.7773 1339.2715 1339.6404 1361.9868 1366.2650 1378.6944 1386.1303 1406.8007 1432.2371 1444.6608 1449.8294 1463.7096 1472.4160 1619.0706 1639.2430 1668.4112 2961.5557 2964.5607 2987.9447 3020.3579 3029.3206 3058.7333 3069.2068 3089.3105 3096.2550 3111.5528 3172.3333 3525.2734 3561.3623 3594.2225 3604.1310 7.2495 6.0463 6.1631 7.5401 7.9275 4.0051 5.3742 6.3185 1.3101 2.1336 3.2903 3.7805 4.7994 5.2603 4.3962 2.2520 2.2151 1.7109 3.3098 2.4272 3.0422 2.1464 3.6040 3.7650 4.4871 9.2198 8.2950 4.4420 4.3329 6.0170 3.8805 3.8096 3.7005 4.6828 5.6052 3.9019 12.0990 2.6142 5.8471 4.0555 8.0252 7.2879 8.6183 2.1631 3.2374 3.0035 1.4201 2.6464 2.7522 4.3541 2.5684 1.6785 2.3265 2.2289 1.4903 1.9961 1.4682 3.9715 3.8506 3.0412 2.9426 2.7858 3.8428 1.4864 1.3152 4.4324 1.3684 1.4607 1.6313 1.2948 1.2922 1.2549 1.9218 1.3501 1.2943 1.7164 2.1006 1.4049 1.2708 2.1926 1.0845 1.0433 1.0972 1.0848 6.2366 9.0800 6.2031 1.0730 1.0786 1.0363 1.0836 1.0666 1.0863 1.0975 1.0959 1.1005 1.1026 1.0929 1.0769 1.0664 1.0664 1.0665 0.0001 0.0006 0.0012 0.0019 0.0089 0.0110 0.0215 0.0291 0.0096 0.0197 0.0393 0.0566 0.0867 0.1024 0.1034 0.0576 0.0740 0.0679 0.1499 0.1192 0.1506 0.1209 0.2454 0.2733 0.3619 0.7645 0.7176 0.4072 0.4774 0.7526 0.5427 0.5626 0.6322 0.8595 1.1619 0.9673 3.1146 0.7534 1.7505 1.2304 2.6209 2.4342 3.0059 0.7776 1.2345 1.2683 0.6444 1.2549 1.3780 2.3434 1.4546 1.0079 1.4053 1.3646 0.9184 1.2361 0.9544 2.6802 2.6213 2.1037 2.1274 2.1019 2.9344 1.1696 1.0898 3.9184 1.2503 1.3484 1.5494 1.3022 1.3059 1.3094 2.0309 1.4276 1.4146 1.8877 2.3525 1.5904 1.4819 2.6500 1.3335 1.2921 1.3849 1.3857 9.6323 14.3755 10.1733 5.5446 5.5851 5.4508 5.8240 5.7668 5.9878 6.0913 6.1621 6.2160 6.2898 6.4805 7.8855 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