Gaussian 09 GINC-KIMIK2079 CBGUSER 000269069 EM64L-G09RevD.01 28-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 288.1708999999998 0 1 AuxInfo=1/0/N:22,21,19,17,20,15,14,16,11,10,18,13,8,9,12,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;;s8;s3s6s10;s2s11;s9;s13s14;s10;s10;s7s16;s17;s18s19;s1;s2;s6;s11;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29215.inp" -scrdir="/scratch/" chk=000269069.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269069 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 16 16 16 16 16 14 14 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 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 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 2 2 3 4 5 6 6 6 7 8 8 9 10 10 10 11 11 13 14 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 9 21 13 22 12 7 7 8 12 23 18 9 11 14 12 16 17 13 24 15 15 25 26 18 27 19 28 20 20 29 30 31 32 33 34 35 36 1.3965 1.4516 1.3743 1.4486 1.2136 1.2196 1.2191 1.4244 1.4058 1.0318 1.4815 1.4292 1.3914 1.3899 1.5039 1.3966 1.4047 1.4126 1.0965 1.3998 1.4005 1.0896 1.0839 1.4032 1.0979 1.3981 1.0951 1.4038 1.3961 1.0916 1.0966 1.0931 1.0963 1.0927 1.0937 1.0935 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 8 8 12 4 4 5 6 6 9 1 1 8 12 12 16 8 8 13 3 3 6 2 2 11 9 9 15 13 13 14 10 10 18 10 10 19 7 7 16 17 17 20 18 18 19 1 1 1 31 31 32 2 2 2 34 34 35 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 12 23 23 5 18 18 9 11 11 8 14 14 16 17 17 13 24 24 6 10 10 11 15 15 15 25 25 14 26 26 18 27 27 19 28 28 16 20 20 20 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.9271 117.9572 125.5647 114.3256 120.0954 125.1169 117.4102 117.4723 116.7534 124.1973 119.0442 116.3073 122.0793 121.4254 121.4814 117.9837 120.4723 118.6099 121.8616 119.5284 123.5606 122.8636 113.5561 112.0462 125.4515 122.5022 119.8113 119.8565 120.331 118.6032 121.7178 119.6781 118.6641 121.5702 119.7629 120.1257 119.5544 120.3173 119.2656 119.3049 121.4294 120.192 119.952 119.8542 119.1079 119.788 121.1038 110.2351 102.1617 110.3309 110.8972 111.2542 111.6201 110.3781 110.3665 101.5958 112.092 110.9451 110.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 22 22 13 13 13 12 12 23 23 8 8 23 23 4 4 5 5 6 6 11 11 6 6 9 9 1 1 8 8 16 16 17 17 12 12 17 17 12 12 16 16 8 8 24 24 2 2 11 11 9 9 25 25 10 10 27 27 10 10 28 28 7 7 16 16 17 17 29 29 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 21 21 21 13 13 22 22 22 8 8 8 8 12 12 12 12 18 18 18 18 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 14 31 32 33 11 15 34 35 36 9 11 9 11 3 10 3 10 16 20 16 20 1 14 1 14 13 24 13 24 15 25 15 25 3 6 3 6 18 27 18 27 19 28 19 28 2 15 2 15 14 26 14 26 13 26 13 26 7 20 7 20 20 29 20 29 19 30 19 30 18 30 18 30 -114.9141 70.0032 -63.9075 178.1669 59.3638 -178.6947 1.3853 61.6677 -62.794 179.4107 179.2417 -1.5864 -2.1446 177.0273 -3.3501 178.2282 178.11 -0.3118 -178.7462 1.1083 1.5218 -178.6237 3.5158 178.6332 -175.7007 -0.5833 -179.0883 0.8176 0.0659 179.9717 175.5553 -4.038 0.7217 -178.8716 127.5097 -54.056 -49.6262 128.8081 -178.091 1.2966 -1.0257 178.362 178.2752 -1.1426 1.1092 -178.3086 -179.6104 0.3122 0.4815 -179.5959 179.7318 -0.6255 -0.1802 179.4625 -0.3364 -179.9866 179.2549 -0.3953 -179.7011 0.4476 0.8999 -178.9514 -0.5899 179.8848 178.8234 -0.7019 -179.7942 -0.0178 0.057 179.8335 0.0127 -179.7607 179.5385 -0.2349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 216 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= 66934 LenC2= 10577 LenP2D= 33464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.57D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00384 0.00614 0.00986 0.01051 0.01306 0.01454 0.01568 0.01626 0.01718 0.01790 0.01925 0.01971 0.02017 0.02031 0.02049 0.02057 0.02066 0.02071 0.02084 0.02088 0.02095 0.02119 0.02128 0.02146 0.02152 0.02391 0.04238 0.09008 0.09902 0.10011 0.10528 0.10592 0.15395 0.15779 0.15864 0.15929 0.15995 0.15999 0.16000 0.16002 0.16012 0.16019 0.16035 0.16137 0.16211 0.16705 0.21942 0.22321 0.22427 0.23121 0.23459 0.23596 0.24033 0.24546 0.24776 0.24869 0.24990 0.25001 0.25007 0.25167 0.25554 0.27229 0.29112 0.32653 0.33510 0.33717 0.33850 0.34054 0.34092 0.34231 0.34324 0.34399 0.34438 0.34489 0.34628 0.34807 0.35179 0.35552 0.35988 0.38319 0.39055 0.40285 0.41307 0.41403 0.42041 0.42765 0.43110 0.43580 0.44878 0.44971 0.45476 0.45785 0.45915 0.46585 0.47522 0.48492 0.49692 0.52564 0.72466 0.95617 0.97281 RFO step: Lambda=-4.53159169D-09. 1 2 0.00021014 0.00000003 0.00000003 0.00000001 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 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 2.67030 2.76456 2.65578 2.76442 2.40254 2.43818 2.44173 2.67790 2.61865 1.93676 2.80867 2.70903 2.65998 2.65000 2.86206 2.67382 2.68406 2.67982 2.06090 2.67074 2.68010 2.06702 2.06579 2.66488 2.06852 2.66540 2.06878 2.66702 2.66545 2.06806 2.06541 2.09170 2.07809 2.09170 2.09391 2.09393 2.07838 2.05547 2.04764 2.23761 1.96393 2.08143 2.16421 2.05949 2.05948 2.01025 2.18318 2.08976 1.98705 2.19601 2.10013 2.16728 2.03656 2.07909 2.08449 2.10113 2.09757 2.16130 2.10409 2.01775 1.99752 2.17382 2.11185 2.09633 2.10674 2.08012 2.08381 2.11993 2.07944 2.07480 2.15710 2.05094 2.11118 2.05047 2.12151 2.06722 2.07585 2.14011 2.10120 2.09236 2.08962 2.05990 2.08795 2.13532 1.93637 1.84001 1.93588 1.91632 1.91666 1.91732 1.94423 1.94437 1.83499 1.91151 1.91374 1.91357 3.13497 -0.00631 -1.06797 -3.14149 1.06724 -3.14092 0.00120 1.06530 -1.07483 3.13689 -3.14010 -0.00060 0.02433 -3.11936 -0.04286 3.10889 3.07455 -0.05688 -3.14031 -0.00296 0.00404 3.14139 -0.00415 3.13715 3.13942 -0.00246 -3.13647 0.00715 0.00294 -3.13663 -3.14087 0.00167 0.00105 -3.13959 2.89846 -0.25293 -0.21873 2.91306 -3.12979 -0.01745 -0.01316 3.09919 3.13303 0.00045 0.01454 -3.11804 3.14003 -0.00207 -0.00358 3.13751 -3.14149 0.00045 0.00066 -3.14058 -0.00015 3.14110 3.14050 -0.00143 3.14056 0.00338 0.02644 -3.11075 -0.00579 3.13738 3.12642 -0.01359 -3.13182 0.00384 0.00534 3.14101 -0.00411 -3.13960 3.13591 0.00042 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.67072 2.68012 2.06702 2.06578 2.66488 2.06852 2.66541 2.06878 2.66702 2.66545 2.06805 2.06540 2.09170 2.07809 2.09170 2.09390 2.09392 2.07838 2.05549 2.04766 2.23763 1.96395 2.08139 2.16423 2.05948 2.05947 2.01024 2.18318 2.08976 1.98704 2.19603 2.10012 2.16726 2.03658 2.07910 2.08449 2.10113 2.09756 2.16132 2.10410 2.01772 1.99751 2.17383 2.11184 2.09633 2.10676 2.08010 2.08382 2.11995 2.07942 2.07479 2.15710 2.05094 2.11118 2.05048 2.12149 2.06722 2.07584 2.14012 2.10120 2.09236 2.08963 2.05989 2.08796 2.13532 1.93636 1.84002 1.93590 1.91632 1.91665 1.91731 1.94423 1.94438 1.83499 1.91151 1.91373 1.91357 3.13478 -0.00665 -1.06820 3.14147 1.06700 -3.14089 0.00119 1.06530 -1.07484 3.13688 -3.14002 -0.00050 0.02422 -3.11945 -0.04296 3.10889 3.07466 -0.05667 -3.14029 -0.00293 0.00412 3.14149 -0.00427 3.13717 3.13928 -0.00247 -3.13647 0.00707 0.00296 -3.13668 -3.14075 0.00179 0.00103 -3.13962 2.89865 -0.25284 -0.21860 2.91310 -3.12977 -0.01735 -0.01308 3.09935 3.13302 0.00043 0.01449 -3.11811 3.13999 -0.00208 -0.00355 3.13757 -3.14148 0.00050 0.00064 -3.14057 -0.00011 3.14110 3.14055 -0.00142 3.14053 0.00333 0.02633 -3.11087 -0.00579 3.13736 3.12644 -0.01359 -3.13185 0.00381 0.00533 3.14099 -0.00408 -3.13956 3.13596 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001287 0.000210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.510935e-09 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 2 2 3 4 5 6 6 6 7 8 8 9 10 10 10 11 11 13 14 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 9 21 13 22 12 7 7 8 12 23 18 9 11 14 12 16 17 13 24 15 15 25 26 18 27 19 28 20 20 29 30 31 32 33 34 35 36 1.4131 1.4629 1.4054 1.4629 1.2714 1.2902 1.2921 1.4171 1.3857 1.0249 1.4863 1.4336 1.4076 1.4023 1.5145 1.4149 1.4203 1.4181 1.0906 1.4133 1.4183 1.0938 1.0932 1.4102 1.0946 1.4105 1.0948 1.4113 1.4105 1.0944 1.093 1.1069 1.0997 1.1069 1.108 1.1081 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 8 8 12 4 4 5 6 6 9 1 1 8 12 12 16 8 8 13 3 3 6 2 2 11 9 9 15 13 13 14 10 10 18 10 10 19 7 7 16 17 17 20 18 18 19 1 1 1 31 31 32 2 2 2 34 34 35 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 12 23 23 5 18 18 9 11 11 8 14 14 16 17 17 13 24 24 6 10 10 11 15 15 15 25 25 14 26 26 18 27 27 19 28 28 16 20 20 20 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.7695 117.3213 128.2057 112.5248 119.2571 124.0002 118.0003 117.9993 115.1787 125.0869 119.7343 113.8495 125.8219 120.3286 124.1762 116.6861 119.1232 119.4322 120.3857 120.182 123.8336 120.5553 115.6086 114.4493 124.5507 121.0001 120.1109 120.7072 119.1819 119.3938 121.4632 119.143 118.8772 123.5926 117.51 120.9614 117.4831 121.5534 118.4432 118.9372 122.6191 120.39 119.8832 119.7267 118.0236 119.6308 122.3448 110.9457 105.425 110.918 109.7968 109.8167 109.8541 111.3964 111.4045 105.1369 109.5215 109.649 109.6395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 9 9 9 22 22 13 13 13 12 12 23 23 8 8 23 23 4 4 5 5 6 6 11 11 6 6 9 9 1 1 8 8 16 16 17 17 12 12 17 17 12 12 16 16 8 8 24 24 2 2 11 11 9 9 25 25 10 10 27 27 10 10 28 28 7 7 16 16 17 17 29 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 21 21 21 13 13 22 22 22 8 8 8 8 12 12 12 12 18 18 18 18 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 14 31 32 33 11 15 34 35 36 9 11 9 11 3 10 3 10 16 20 16 20 1 14 1 14 13 24 13 24 15 25 15 25 3 6 3 6 18 27 18 27 19 28 19 28 2 15 2 15 14 26 14 26 13 26 13 26 7 20 7 20 20 29 20 29 19 30 19 30 18 30 18 179.6206 -0.3614 -61.1902 180.0059 61.1482 -179.9616 0.0687 61.0371 -61.5835 179.7304 -179.9143 -0.0346 1.3943 -178.726 -2.4556 178.1265 176.1588 -3.259 -179.9266 -0.1696 0.2313 179.9882 -0.2376 179.7455 179.8757 -0.1412 -179.7063 0.4094 0.1683 -179.7159 -179.9588 0.0958 0.0603 -179.8851 166.0697 -14.4919 -12.5322 166.9062 -179.3239 -0.9996 -0.7538 177.5705 179.5093 0.0256 0.8333 -178.6504 179.9105 -0.1187 -0.2051 179.7658 -179.9942 0.0256 0.038 -179.9422 -0.0089 179.9718 179.9374 -0.0819 179.9409 0.1934 1.5146 -178.2328 -0.3317 179.7587 179.1308 -0.7787 -179.44 0.2201 0.3062 179.9664 -0.2355 -179.8858 179.6742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1708999999998 AuxInfo=1/0/N:22,21,19,17,20,15,14,16,11,10,18,13,8,9,12,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;;s8;s3s6s10;s2s11;s9;s13s14;s10;s10;s7s16;s17;s18s19;s1;s2;s6;s11;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.520725 0.000000 4.941884 4.638397 0.000000 7.616510 11.017202 6.966502 0.000000 6.044168 9.556743 6.084756 2.164289 0.000000 2.690464 4.799714 2.309851 6.482229 5.217460 0.000000 6.507406 9.850230 5.949189 1.219563 1.219123 5.349886 0.000000 2.400405 3.599958 2.909557 7.822381 6.385265 1.424359 6.659102 0.000000 1.396532 4.130364 4.318121 8.351463 6.773662 2.429825 7.191956 1.429174 0.000000 4.771766 6.685883 2.390713 4.719367 4.128435 2.434728 3.763607 3.804589 4.839069 0.000000 3.674540 2.311225 2.828429 8.800860 7.398812 2.488516 7.640184 1.391431 2.430943 4.505869 0.000000 4.086339 5.182981 1.213616 6.079554 5.121327 1.405787 5.020104 2.516794 3.765641 1.503928 3.024218 0.000000 4.154958 1.374342 4.195172 10.092135 8.571129 3.751704 8.911014 2.411219 2.761713 5.903094 1.412622 4.432019 0.000000 2.438031 3.706783 5.309131 9.693998 8.032249 3.721946 8.522408 2.458835 1.389930 6.155509 2.829575 4.965266 2.407862 0.000000 3.706836 2.465755 5.270547 10.509756 8.869484 4.252341 9.319271 2.831365 2.414260 6.620256 2.465765 5.247917 1.399806 1.400469 0.000000 4.823453 7.482562 3.506981 3.573142 2.733760 3.014926 2.489243 4.380008 5.174087 1.396601 5.261267 2.531013 6.595059 6.520011 7.151182 0.000000 5.873600 7.476163 2.983455 4.943180 4.947712 3.553544 4.263676 4.851894 5.921612 1.404675 5.416160 2.493471 6.812594 7.213122 7.611916 2.431731 0.000000 5.954013 8.864155 4.696308 2.312086 2.312475 4.349253 1.481508 5.740957 6.462793 2.408210 6.642887 3.803782 7.986071 7.829144 8.522263 1.403193 2.782178 0.000000 6.829451 8.859564 4.329157 4.128458 4.725170 4.741503 3.767500 6.109244 7.073446 2.428816 6.767766 3.787392 8.166492 8.412076 8.910260 2.814730 1.398105 2.413836 0.000000 6.872881 9.488273 5.041752 2.733795 3.574121 5.072235 2.490258 6.493262 7.316066 2.805262 7.304071 4.307931 8.692131 8.692774 9.323327 2.448240 2.422216 1.403795 1.396130 0.000000 1.451648 6.332000 5.836171 8.203034 6.858245 3.639610 7.199344 3.419314 2.387887 5.511336 4.621730 4.963396 4.985503 3.081578 4.384090 5.650360 6.392252 6.621391 7.262822 7.372750 0.000000 6.433655 1.448638 6.086893 12.372140 10.827647 6.122266 11.189726 4.824944 5.053538 8.108945 3.657482 6.607459 2.419526 4.266991 2.868920 8.861954 8.912557 10.253505 10.296922 10.913385 7.145183 0.000000 2.202347 5.648240 3.217680 5.963960 4.660787 1.031785 4.845542 2.074639 2.515596 2.570556 3.360644 2.120252 4.484575 3.903761 4.723438 2.779390 3.712695 3.994956 4.693803 4.817632 3.063949 6.898569 0.000000 4.575600 2.489556 2.154267 8.720393 7.469873 2.781821 7.598717 2.179282 3.442843 4.259803 1.096536 2.769879 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85947 0.93576 0.91177 1.24268 0.96421 1.24571 0.43323 0.15065 0.43989 1.13228 0.85938 0.94409 0.89191 1.04171 1.16154 1.24797 0.19672 0.34823 0.42974 1.13242 0.85924 0.97077 0.84431 1.29966 1.05667 1.06086 0.39596 0.26389 0.31639 1.13260 0.85893 0.98239 0.90731 0.93305 1.03619 1.38028 0.17692 0.34078 0.43206 1.13260 0.85893 0.98271 0.90578 1.23166 1.05328 1.06477 0.35242 0.35006 0.24566 1.15916 0.83109 0.82261 0.76174 0.96857 1.05495 1.08995 0.15676 0.28759 0.34338 1.15949 0.83052 0.90102 0.56125 0.98372 0.98284 1.01816 0.09359 0.27942 0.15755 1.17434 0.81398 0.76202 0.31907 0.81487 0.91151 0.86680 -0.08250 -0.00974 0.08359 1.17431 0.81393 0.76104 0.32255 0.90280 0.82731 0.84594 0.05102 0.05346 0.10842 1.17432 0.81383 0.75549 0.44469 0.90790 0.78805 0.92839 -0.07281 0.20926 -0.26202 1.17426 0.81400 0.74509 0.58118 0.90579 0.89091 0.86069 0.08746 0.19491 0.21692 1.17442 0.81394 0.78700 0.25948 0.90926 0.82270 0.79991 0.09105 0.09960 0.13428 1.17441 0.81392 0.77676 0.30292 0.92289 0.80011 0.83107 -0.11296 0.04329 0.09483 1.17431 0.81406 0.74891 0.52927 0.91712 0.88250 0.84472 0.02338 0.17042 0.21557 1.17425 0.81414 0.74313 0.52186 0.93662 0.87523 0.85262 0.15940 0.10706 0.19480 1.17433 0.81393 0.75025 0.58802 0.90865 0.76286 0.96179 0.16097 0.20672 0.20346 1.17440 0.81395 0.75769 0.56916 0.91750 0.74553 0.94792 0.09675 0.19922 0.16672 1.17437 0.81391 0.76829 0.35105 0.91160 0.84926 0.82544 -0.14647 0.19511 -0.09119 1.17438 0.81410 0.75676 0.51782 0.91443 0.76719 0.94224 -0.00515 0.22002 0.07932 1.17437 0.81403 0.75625 0.56216 0.95266 0.75557 0.91300 0.16769 0.20536 0.06244 1.17435 0.81426 0.75154 0.67617 0.97214 0.71380 0.95843 0.20160 0.06784 0.19160 1.17432 0.81428 0.75156 0.68063 0.71041 0.96626 0.97573 0.06079 0.20635 0.19845 0.48106 0.16914 0.49796 0.17214 0.51558 0.24443 0.51893 0.23304 0.50421 0.18646 0.51158 0.21791 0.51502 0.23870 0.50579 0.20697 0.51909 0.25476 0.51560 0.24759 0.51835 0.25741 0.51690 0.26004 0.51728 0.26184 0.51372 0.23978 -4.3377 3.2565 2.5618 5.9987 -110.0782 -120.3976 -135.2372 -0.6835 21.1773 4.7925 11.8261 1.5068 -13.3329 -0.6835 21.1773 4.7925 -221.1506 -31.5984 46.4969 -17.8401 -70.1162 92.3663 9.0583 -16.0336 -17.7122 28.9055 -8905.1935 -1334.7110 -1380.1105 -346.6489 645.2935 -591.6308 275.0303 309.5631 364.3255 -1680.7823 -1918.7808 -468.9741 131.2336 50.5781 -205.2401 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 0 288.1708999999998 AuxInfo=1/0/N:22,21,19,17,20,15,14,16,11,10,18,13,8,9,12,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;;s8;s3s6s10;s2s11;s9;s13s14;s10;s10;s7s16;s17;s18s19;s1;s2;s6;s11;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.621157 0.000000 4.918221 4.808854 0.000000 7.214434 11.336380 7.225358 0.000000 5.182937 9.836716 6.405636 2.280070 0.000000 2.607818 4.880468 2.344882 6.498758 5.044238 0.000000 5.947188 10.105062 6.172323 1.290228 1.292108 5.257732 0.000000 2.385362 3.677007 2.970971 7.838832 6.215529 1.417083 6.574732 0.000000 1.413061 4.217588 4.374982 8.182499 6.285274 2.406606 6.897209 1.433555 0.000000 4.642898 6.836584 2.422387 4.813717 4.180865 2.455261 3.785404 3.827918 4.822195 0.000000 3.691884 2.373988 2.926070 8.977024 7.492881 2.506516 7.741990 1.407600 2.457247 4.577848 0.000000 3.969402 5.322631 1.271367 6.206075 5.204044 1.385730 5.077838 2.521390 3.743237 1.514536 3.083893 0.000000 4.223237 1.405380 4.300163 10.250447 8.625848 3.775568 8.991748 2.440102 2.815476 5.977417 1.418098 4.495097 0.000000 2.506538 3.764921 5.382890 9.555416 7.597274 3.707670 8.269554 2.460044 1.402319 6.157948 2.839834 4.963368 2.444668 0.000000 3.778614 2.495076 5.360785 10.518272 8.682477 4.250664 9.233563 2.837725 2.444061 6.656294 2.464322 5.276151 1.413296 1.418250 0.000000 4.383226 7.710695 3.713858 3.646687 2.766315 2.925322 2.488821 4.319408 4.958651 1.414924 5.360552 2.589091 6.679627 6.354892 7.111245 0.000000 6.029650 7.591378 2.815938 5.013940 5.008223 3.719022 4.273521 5.000501 6.120282 1.420341 5.506330 2.498674 6.923243 7.409958 7.765913 2.444495 0.000000 5.622855 9.087112 4.846891 2.382079 2.383637 4.328111 1.486283 5.726782 6.321925 2.432667 6.749163 3.856470 8.082689 7.721675 8.515602 1.410194 2.787275 0.000000 6.979919 8.995266 4.222441 4.185823 4.802287 4.908046 3.779277 6.262382 7.269245 2.463346 6.874649 3.815033 8.291752 8.610307 9.071790 2.834781 1.410468 2.419072 0.000000 6.822767 9.685828 5.084129 2.776546 3.653784 5.171772 2.496150 6.586101 7.372704 2.854733 7.429463 4.366431 8.821892 8.764069 9.421816 2.475112 2.447812 1.411327 1.410495 0.000000 1.462944 6.543723 6.379924 7.890342 5.715618 4.068778 6.681411 3.733765 2.462368 5.987985 4.915637 5.421134 5.146956 2.919659 4.336908 5.530467 7.383103 6.631982 8.233780 7.919890 0.000000 6.523705 1.462866 6.271047 12.666664 11.061842 6.191272 11.415885 4.887965 5.117941 8.257183 3.715747 6.745550 2.449957 4.298906 2.881531 9.068205 9.047352 10.460124 10.449329 11.110890 7.213734 0.000000 2.059083 5.700588 3.245080 5.865753 4.220097 1.024890 4.595020 2.042367 2.445020 2.585393 3.355804 2.087787 4.480804 3.846019 4.684901 2.531658 3.972092 3.891918 4.955193 4.940708 3.439508 6.929849 0.000000 4.558190 2.570198 2.244879 8.994590 7.742542 2.782427 7.817106 2.173403 3.450652 4.335500 1.090584 2.834245 2.180695 3.930393 3.449582 5.351113 5.023496 6.673868 6.427995 7.162060 5.873355 4.029989 3.773994 0.000000 2.795451 4.659387 6.417675 9.997322 7.924602 4.580748 8.724796 3.457001 2.174743 6.989833 3.933609 5.901640 3.431822 1.093821 2.172710 7.021289 8.294001 8.336868 9.430469 9.465783 2.620086 4.949415 4.531122 5.024144 0.000000 4.670552 2.790008 6.384786 11.566944 9.681898 5.342976 10.279621 3.930823 3.426951 7.748356 3.461362 6.358762 2.192081 2.171749 1.093167 8.193463 8.845622 9.595663 10.159649 10.514045 4.987402 2.582454 5.749842 4.361550 2.483943 0.000000 3.536233 7.521456 4.130411 3.927546 2.375682 2.697750 2.645295 3.950816 4.307226 2.216762 5.162627 2.891591 6.366337 5.690917 6.598102 1.094612 3.462013 2.147749 3.927180 3.438996 4.568607 8.797751 2.001959 5.368601 6.246349 7.651107 0.000000 6.490157 7.184006 2.428200 6.091328 6.071874 3.989570 5.367680 5.086073 6.351095 2.156619 5.313144 2.633590 6.700770 7.538589 7.698003 3.421293 1.094753 3.881569 2.191792 3.448725 7.905241 8.643930 4.477190 4.646507 8.499430 8.745695 4.356812 0.000000 8.023291 9.661539 4.858999 4.850293 5.775887 5.859368 4.664419 7.167927 8.245130 3.451379 7.655567 4.672393 9.068911 9.559277 9.936218 3.929110 2.173748 3.415845 1.094368 2.172088 9.296946 11.122868 5.985464 7.099621 10.414093 11.014355 5.021456 2.528678 0.000000 7.756451 10.778470 6.156244 2.433007 3.976454 6.237615 2.693766 7.654068 8.388934 3.947226 8.520013 5.459361 9.909578 9.786765 10.485760 3.453176 3.452147 2.170645 2.198555 1.092965 8.772079 12.203533 5.946596 8.252246 10.450149 11.576606 4.314863 4.374960 2.538045 0.000000 2.126767 6.556576 6.838427 8.479628 6.246850 4.596387 7.269210 4.100360 2.778757 6.589901 5.146696 5.948973 5.201963 2.907009 4.263290 6.140502 8.004569 7.257807 8.883048 8.568737 1.106880 7.100293 4.069803 6.143413 2.419688 4.784054 5.141379 8.504235 9.953832 9.423852 0.000000 2.050680 7.525744 6.791982 7.205036 5.004212 4.448093 6.062842 4.435192 3.341305 5.997228 5.730082 5.704240 6.121025 3.990420 5.401245 5.301834 7.377418 6.229293 8.061139 7.570664 1.099679 8.266696 3.622783 6.608459 3.714789 6.083001 4.286253 8.028319 9.138578 8.330026 1.805265 0.000000 2.126422 6.556019 6.835091 8.656048 6.547008 4.604273 7.467194 4.103547 2.778034 6.614199 5.148391 5.958637 5.201195 2.901625 4.259322 6.263405 7.962501 7.370217 8.852963 8.605070 1.106879 7.098199 4.069131 6.145306 2.409846 4.778101 5.376425 8.414868 9.887141 9.464655 1.811372 1.805898 0.000000 6.531977 2.133174 6.746375 12.834334 11.125793 6.458289 11.568495 5.119266 5.167590 8.603187 4.087254 7.116897 2.772485 4.219390 2.864631 9.302538 9.485752 10.702522 10.867426 11.439892 7.093538 1.108047 7.124207 4.529618 4.736848 2.372558 8.936434 9.162527 11.593452 12.525762 6.811980 8.161430 7.045066 0.000000 6.538347 2.133283 6.738532 12.950773 11.298327 6.464444 11.693612 5.124405 5.173897 8.619181 4.090262 7.122615 2.776498 4.226556 2.871357 9.383069 9.445776 10.777479 10.838283 11.463924 7.102562 1.108059 7.125696 4.529389 4.744955 2.379609 9.074299 9.073886 11.530623 12.553171 7.058540 8.169736 6.818790 1.810005 0.000000 7.510909 2.046916 6.669648 13.370752 11.870182 6.926999 12.143529 5.708299 6.098222 8.821751 4.420520 7.311286 3.327743 5.365986 3.954565 9.741029 9.480888 11.108181 10.890034 11.656085 8.269669 1.099833 7.740872 4.494988 6.046143 3.675955 9.561670 8.967244 11.482479 12.746408 8.169073 9.309111 8.168642 1.804708 1.804613 0.000000 0.5290189 0.1269643 0.1032243 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= 237 237 237 237 237 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 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= 66934 LenC2= 10527 LenP2D= 33276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.97D-04 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= 235 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1063.72012418216 -1063.75299036914 -0.032866186979 -1061.36305825354 2.389932115603 -1063.94850315325 -2.585444899714 -1064.07210058396 -0.123597430708 -1063.90039616222 0.171704421735 -1064.14668369458 -0.246287532352 -1064.17075283837 -0.024069143794 -1064.18012351877 -0.009370680395 -1064.18309484947 -0.002971330708 -1064.18319014393 -0.000095294454 -1064.18320339870 -0.000013254773 -1064.18309674280 0.000106655897 -1064.18305868721 0.000038055591 -1064.18310823045 -0.000049543236 -1064.18310800677 0.000000223680 -1064.18310908325 -0.000001076483 -1064.18310924591 -0.000000162663 -1064.18310927949 -0.000000033573 -1064.18310928134 -0.000000001854 -1064.18310928146 -0.000000000118 -1064.18310928147 -0.000000000014 -1064.18310928 22 1.060582427105e+03 -5.855858156897e+03 2.046782911389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70659745e+00 1.28122037e+00 1.00788996e+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 8 8 8 8 8 7 7 6 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 0.011093370 -0.002794641 -0.006044100 -0.001722210 -0.010687072 0.007330902 -0.017795673 -0.056372120 0.046741644 0.093397635 0.024620492 0.004491412 -0.052248180 -0.015933288 -0.080481907 -0.000658212 -0.001051575 -0.002541300 -0.033197826 -0.007279816 0.062023351 0.010027410 0.008207079 -0.004453809 0.004316957 -0.009397634 0.001841580 -0.008712317 -0.001765343 0.003248046 -0.001256033 -0.008039077 0.005500203 0.010828549 0.057450378 -0.046300269 0.012254113 -0.000127627 0.003693612 -0.000792243 0.003627916 -0.001745458 -0.007688141 -0.000818117 -0.000268497 -0.001167963 0.001898555 -0.014233303 -0.002972505 -0.002206610 0.010306768 -0.004783568 -0.001444443 0.010369602 0.003360278 0.000933947 0.009657715 0.014604788 0.004063524 -0.006339641 0.008189769 0.004242927 -0.010734723 0.006729790 -0.009490742 0.008671238 -0.001901400 -0.004415426 0.002157275 -0.003066309 0.003570387 -0.003108572 -0.000994453 0.001984794 -0.002951349 -0.006371011 -0.000963333 -0.000803303 0.001729107 0.000636615 0.001490968 -0.000722648 -0.000552348 -0.000754498 0.001049516 0.000648708 0.001489212 -0.001963280 -0.000658760 -0.001255517 -0.006945468 0.005528365 0.000053101 -0.000939155 0.009523253 0.001698472 0.000069871 0.004208777 0.008772493 -0.005597295 -0.001224856 -0.007241177 -0.007992505 0.005074753 0.001035779 -0.008162759 -0.000997642 -0.001315951 0.093397635 0.018761620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.21469533900 -1064.21470660605 -0.000011267048 -1064.21470653438 0.000000071671 -1064.21470660980 -0.000000075420 -1064.21470664311 -0.000000033312 -1064.21470666619 -0.000000023074 -1064.21470666682 -0.000000000631 -1064.21470666681 0.000000000002 -1064.21470666681 0.000000000007 -1064.21470667 9 1.059345738951e+03 -5.820657222674e+03 2.030005690025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811151 -18.808033 -18.807794 -18.791101 -18.747685 -14.218534 -14.050821 -10.019679 -9.986152 -9.971937 -9.965656 -9.965276 -9.962400 -9.953017 -9.951730 -9.951289 -9.948075 -9.941743 -9.939460 -9.919433 -9.912927 -9.903794 -1.117149 -0.985369 -0.967237 -0.961859 -0.961195 -0.873057 -0.827507 -0.780882 -0.751441 -0.725872 -0.700510 -0.691406 -0.657681 -0.651619 -0.624981 -0.617775 -0.587068 -0.559714 -0.540942 -0.529147 -0.515060 -0.499900 -0.476962 -0.475910 -0.468693 -0.463440 -0.457561 -0.442419 -0.439260 -0.428293 -0.426925 -0.416940 -0.412871 -0.400952 -0.398145 -0.396886 -0.376132 -0.374488 -0.365423 -0.363310 -0.349140 -0.344881 -0.342952 -0.340670 -0.311078 -0.304044 -0.283315 -0.282343 -0.276894 -0.266612 -0.264742 -0.259380 -0.253315 -0.246051 -0.217828 -0.209566 -0.181275 -0.145598 -0.098653 -0.060421 -0.040429 -0.023636 0.006083 0.016820 0.042725 0.047453 0.075494 0.080237 0.086181 0.087569 0.096308 0.106518 0.110425 0.117510 0.130721 0.134993 0.135433 0.142680 0.148544 0.156198 0.159610 0.166272 0.167601 0.169021 0.177271 0.183797 0.195633 0.203853 0.206578 0.216676 0.219298 0.227024 0.231149 0.236593 0.242956 0.248447 0.262606 0.266198 0.269187 0.277201 0.283236 0.284759 0.291855 0.295900 0.297470 0.303129 0.308190 0.312798 0.329230 0.333669 0.340685 0.343398 0.352917 0.355944 0.360394 0.365442 0.368520 0.373940 0.376583 0.383098 0.389949 0.391367 0.396350 0.407728 0.409437 0.415430 0.424312 0.435120 0.446776 0.454826 0.464609 0.468040 0.474828 0.499309 0.503777 0.517920 0.523535 0.535054 0.539938 0.556575 0.569922 0.576114 0.588961 0.595449 0.609711 0.612897 0.628602 0.637024 0.656605 0.665431 0.670252 0.685983 0.693116 0.702262 0.723063 0.745317 0.764308 0.767151 0.788989 0.794699 0.801204 0.809535 0.816192 0.831514 0.849233 0.862722 0.874148 0.906943 0.918343 0.923878 0.940695 0.945118 0.963598 0.982263 0.999234 1.019972 1.025518 1.028843 1.050507 1.061516 1.068137 1.071794 1.083722 1.097082 1.119882 1.128141 1.149923 1.184817 1.189546 1.231987 1.248052 1.281599 1.298338 1.339498 1.359510 1.371299 1.424585 1.441941 1.508198 1.540071 1.707526 1.740665 1.754673 1.821020 22.233820 22.307622 22.495311 22.500599 22.514231 22.526691 22.548812 22.578933 22.584135 22.636564 22.665092 22.673175 22.709258 22.747515 22.778592 31.335770 31.508144 41.440535 41.536295 41.544474 41.556055 41.570816 29.116840 29.116749 29.116872 29.116451 29.117340 22.046833 22.043903 15.956672 15.954038 15.955211 15.956564 15.958404 15.955537 15.953412 15.953159 15.958308 15.954319 15.955263 15.954197 15.954526 15.954672 15.953087 2.497889 2.503160 2.534971 2.809908 2.460112 2.155688 1.591201 1.632677 1.831813 1.645154 1.743857 1.670199 1.661523 2.003160 1.716499 1.678361 1.542181 1.527307 1.771179 1.735598 1.887544 1.522472 1.709935 1.708500 1.820441 1.625140 1.765729 1.783297 1.555623 1.240276 1.600728 1.357701 1.156351 1.289752 1.399474 1.316701 1.364642 1.805826 1.671010 1.082338 1.654454 1.473349 1.336805 1.581841 1.489447 2.109806 1.629283 2.147240 2.315282 1.352721 2.379005 1.585528 1.776757 2.587550 2.408400 1.592692 1.874438 2.444039 1.684092 1.680896 1.585238 1.810350 2.033040 1.874135 1.953260 2.605891 1.374064 1.806157 1.965632 1.532099 1.286855 1.746376 1.987497 1.248418 1.670752 1.661733 1.852654 1.596114 1.701359 1.214288 1.766188 2.267471 1.225326 1.610907 1.897959 2.126763 1.901842 1.677687 1.727385 1.245518 1.638947 1.534450 1.109135 1.838785 1.452271 1.830895 1.822857 1.354073 1.719796 1.691864 1.505761 1.928902 1.357346 1.446613 1.977305 1.956217 1.472750 1.884135 1.384912 1.706148 1.990988 1.461463 1.639935 1.704781 1.485165 1.672353 1.877344 1.947853 1.939966 2.056549 1.759058 2.160845 1.537462 2.209176 1.586839 2.244633 2.176718 2.404264 2.411304 2.320672 1.594104 1.672640 2.093734 1.835737 2.138559 1.980541 2.381402 2.351279 2.156768 2.407221 2.335255 2.392901 3.209243 2.825073 2.072017 2.625468 2.129999 2.147015 2.301826 2.547136 2.631777 2.559114 2.297091 2.676687 2.353497 2.561283 2.604367 2.409586 2.764416 2.545169 2.624188 2.516489 2.455738 2.844966 2.742296 2.853444 2.651320 2.735621 2.804663 2.780157 2.834621 2.851430 2.857891 2.801060 2.786985 2.700743 2.579937 2.858831 2.500915 2.656549 2.980840 2.873023 2.940811 2.928372 2.857393 2.829785 2.615693 2.853831 2.864990 2.841095 2.676052 2.909949 2.886362 3.072871 3.656203 3.440683 3.183945 3.118477 3.609824 4.801838 5.103765 5.350933 5.361060 5.433421 57.410611 57.409593 57.403205 57.396526 57.390238 57.407949 57.409765 57.404688 57.404770 57.392618 57.397339 57.396875 57.398135 57.382743 57.383465 80.066810 80.071567 105.851839 105.842627 105.840072 105.842427 105.839897 1.059345738951D+03 PT7814.100S 2018-02-28T20:18:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O N N C 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 -0.315640 -0.253566 -0.200167 -0.180486 -0.177865 -0.475791 0.032445 0.346052 0.139223 0.312900 -0.471210 0.108370 0.352768 -0.320252 -0.379114 -0.530994 -0.388836 0.348610 -0.181110 -0.363522 -0.521764 -0.538786 0.349801 0.329901 0.239997 0.248032 0.309333 0.270508 0.246281 0.287231 0.226153 0.236813 0.224243 0.223059 0.220879 0.246505 0.00000 -14.21853 -14.05082 -10.01968 -9.98615 -9.97194 -9.96566 -9.96528 -9.96240 -9.95302 -9.95173 -9.95129 -9.94808 -9.94174 -9.93946 -9.91943 -9.91293 -9.90379 -1.11715 -0.98537 -0.96724 -0.96186 -0.96119 -0.87306 -0.82751 -0.78088 -0.75144 -0.72587 -0.70051 -0.69141 -0.65768 -0.65162 -0.62498 -0.61777 -0.58707 -0.55971 -0.54094 -0.52915 -0.51506 -0.49990 -0.47696 -0.47591 -0.46869 -0.46344 -0.45756 -0.44242 -0.43926 -0.42829 -0.42692 -0.41694 -0.41287 -0.40095 -0.39814 -0.39689 -0.37613 -0.37449 -0.36542 -0.36331 -0.34914 -0.34488 -0.34295 -0.34067 -0.31108 -0.30404 -0.28331 -0.28234 -0.27689 -0.26661 -0.26474 -0.25938 -0.25332 -0.24605 -0.21783 -0.20957 -0.18128 -0.14560 -0.09865 -0.06042 -0.04043 -0.02364 0.00608 0.01682 0.04273 0.04745 0.07549 0.08024 0.08618 0.08757 0.09631 0.10652 0.11042 0.11751 0.13072 0.13499 0.13543 0.14268 0.14854 0.15620 0.15961 0.16627 0.16760 0.16902 0.17727 0.18380 0.19563 0.20385 0.20658 0.21668 0.21930 0.22702 0.23115 0.23659 0.24296 0.24845 0.26261 0.26620 0.26919 0.27720 0.28324 0.28476 0.29186 0.29590 0.29747 0.30313 0.30819 0.31280 0.32923 0.33367 0.34069 0.34340 0.35292 0.35594 0.36039 0.36544 0.36852 0.37394 0.37658 0.38310 0.38995 0.39137 0.39635 0.40773 0.40944 0.41543 0.42431 0.43512 0.44678 0.45483 0.46461 0.46804 0.47483 0.49931 0.50378 0.51792 0.52353 0.53505 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85947 0.93575 0.90595 1.16010 1.09986 1.18282 0.39435 0.29092 0.36315 1.13233 0.85935 0.94581 0.90326 1.01049 1.17447 1.24322 0.18598 0.37635 0.43196 1.13252 0.85919 0.97205 0.86829 1.30165 1.03396 1.04097 0.43208 0.29233 0.33203 1.13277 0.85882 0.99188 0.93099 0.88206 1.14200 1.26072 0.18936 0.38921 0.42370 1.13276 0.85883 0.99118 0.92995 1.14995 1.09843 1.03790 0.33599 0.36812 0.30595 1.15910 0.83111 0.82116 0.75803 0.97456 1.06306 1.09335 0.15520 0.27704 0.34508 1.15967 0.83046 0.89481 0.65018 0.94994 0.97605 0.98049 0.06931 0.26331 0.20551 1.17432 0.81404 0.76061 0.31734 0.81243 0.90477 0.87608 -0.09491 0.00126 0.07333 1.17436 0.81391 0.76439 0.34026 0.89355 0.81159 0.85061 0.05097 0.05429 0.11191 1.17437 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0.96970 0.96710 0.06025 0.21465 0.20227 0.48589 0.14692 0.50048 0.16802 0.51500 0.24620 0.51502 0.24316 0.50778 0.22106 0.50683 0.20461 0.51338 0.24136 0.50617 0.20345 0.51131 0.26234 0.51219 0.23884 0.51143 0.26324 0.51180 0.27002 0.51180 0.27010 0.51288 0.24035 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 O O O O O N N C 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 -0.324641 -0.263232 -0.265049 -0.201502 -0.209042 -0.477690 0.020272 0.360742 0.134149 0.301909 -0.464962 0.134214 0.358891 -0.308672 -0.386647 -0.469141 -0.350832 0.365114 -0.187037 -0.364273 -0.524721 -0.536211 0.367188 0.331495 0.238798 0.241824 0.271157 0.288568 0.245253 0.290384 0.226356 0.248962 0.225335 0.218175 0.218106 0.246762 0.00000 -1.71783575e+00 4.31818816e-01 -8.06252503e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3663 1.0976 -0.2049 4.5068 -104.2864 -130.4211 -129.0729 -15.5739 22.6971 0.8194 16.9737 -9.1610 -7.8127 -15.5739 22.6971 0.8194 -197.1221 -91.5325 -46.3657 -42.4203 -132.9784 63.9089 9.0583 -32.8285 -24.2816 43.4540 -8618.8687 -1683.3618 -1305.3642 -855.7967 403.5580 -884.5187 562.0141 160.1228 563.4595 -1941.1553 -1816.7378 -501.7129 193.2413 128.1559 -384.7118 0 -1064.2147067 4.094E-9 6.193E-6 12.6195487,-6.8109632,-5.8085855,-11.5788306,16.874725,0.6092265 C01 [X(C15H14N2O5)] -1.7178357 0.4318188 -0.0806253 @ -0.000023143 0.000001548 -0.000001214 -0.000001433 -0.000006034 -0.000000709 0.000000519 0.000005572 -0.000004804 0.000002631 0.000001519 0.000006590 0.000000451 0.000001269 0.000008146 -0.000003291 0.000007270 0.000005678 -0.000000906 0.000002064 -0.000009595 -0.000003295 -0.000007180 0.000000143 0.000009851 0.000017461 -0.000018403 0.000008871 -0.000006278 0.000009044 0.000008293 0.000004035 0.000002227 -0.000004798 -0.000015533 -0.000002031 -0.000006718 0.000011070 -0.000008676 0.000008300 0.000006459 0.000000467 0.000000888 -0.000012501 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AuxInfo=1/0/N:22,21,19,17,20,15,14,16,11,10,18,13,8,9,12,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;;s8;s3s6s10;s2s11;s9;s13s14;s10;s10;s7s16;s17;s18s19;s1;s2;s6;s11;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000269069 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:22,21,19,17,20,15,14,16,11,10,18,13,8,9,12,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;;s8;s3s6s10;s2s11;s9;s13s14;s10;s10;s7s16;s17;s18s19;s1;s2;s6;s11;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30175.inp" -scrdir="/scratch/" chk=000269069-Freq.chk nprocshared=4 mem=3GB #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 000269069 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 16 16 16 16 16 14 14 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 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 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| 0.000143 0.000033 0.048807 0.015644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.701088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.0910679015 248 584 248 79 79 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 0 288.1708999999998 AuxInfo=1/0/N:22,21,19,17,20,15,14,16,11,10,18,13,8,9,12,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;;s8;s3s6s10;s2s11;s9;s13s14;s10;s10;s7s16;s17;s18s19;s1;s2;s6;s11;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.621157 0.000000 4.918222 4.808854 0.000000 7.214435 11.336380 7.225358 0.000000 5.182937 9.836716 6.405636 2.280071 0.000000 2.607819 4.880468 2.344882 6.498758 5.044238 0.000000 5.947189 10.105062 6.172323 1.290228 1.292108 5.257731 0.000000 2.385362 3.677008 2.970971 7.838832 6.215528 1.417083 6.574732 0.000000 1.413062 4.217587 4.374982 8.182500 6.285274 2.406606 6.897210 1.433555 0.000000 4.642899 6.836585 2.422387 4.813717 4.180864 2.455260 3.785404 3.827918 4.822195 0.000000 3.691885 2.373988 2.926071 8.977025 7.492881 2.506517 7.741990 1.407601 2.457247 4.577849 0.000000 3.969403 5.322630 1.271367 6.206076 5.204044 1.385730 5.077838 2.521389 3.743237 1.514537 3.083893 0.000000 4.223237 1.405380 4.300164 10.250448 8.625848 3.775568 8.991748 2.440102 2.815476 5.977418 1.418098 4.495097 0.000000 2.506538 3.764921 5.382890 9.555416 7.597273 3.707670 8.269554 2.460044 1.402319 6.157949 2.839834 4.963368 2.444669 0.000000 3.778614 2.495076 5.360785 10.518272 8.682477 4.250664 9.233563 2.837725 2.444061 6.656294 2.464322 5.276150 1.413296 1.418251 0.000000 4.383226 7.710696 3.713858 3.646687 2.766314 2.925322 2.488821 4.319408 4.958651 1.414924 5.360553 2.589092 6.679627 6.354892 7.111245 0.000000 6.029651 7.591379 2.815938 5.013940 5.008222 3.719022 4.273521 5.000501 6.120282 1.420342 5.506331 2.498675 6.923244 7.409958 7.765913 2.444495 0.000000 5.622855 9.087113 4.846891 2.382079 2.383636 4.328111 1.486283 5.726782 6.321926 2.432667 6.749164 3.856471 8.082689 7.721675 8.515602 1.410194 2.787275 0.000000 6.979919 8.995266 4.222441 4.185823 4.802287 4.908046 3.779277 6.262381 7.269245 2.463346 6.874649 3.815033 8.291752 8.610307 9.071790 2.834781 1.410467 2.419073 0.000000 6.822768 9.685828 5.084129 2.776546 3.653784 5.171772 2.496150 6.586101 7.372704 2.854732 7.429464 4.366432 8.821892 8.764069 9.421816 2.475112 2.447811 1.411327 1.410495 0.000000 1.462943 6.543723 6.379924 7.890342 5.715617 4.068778 6.681411 3.733765 2.462368 5.987984 4.915636 5.421133 5.146956 2.919659 4.336908 5.530467 7.383103 6.631981 8.233779 7.919889 0.000000 6.523705 1.462865 6.271047 12.666664 11.061842 6.191272 11.415885 4.887965 5.117941 8.257183 3.715747 6.745550 2.449956 4.298907 2.881531 9.068205 9.047352 10.460125 10.449329 11.110890 7.213734 0.000000 2.059083 5.700588 3.245081 5.865754 4.220097 1.024890 4.595020 2.042367 2.445020 2.585394 3.355805 2.087788 4.480805 3.846019 4.684901 2.531658 3.972093 3.891919 4.955193 4.940708 3.439507 6.929849 0.000000 4.558190 2.570198 2.244880 8.994590 7.742542 2.782427 7.817107 2.173403 3.450651 4.335501 1.090583 2.834244 2.180695 3.930393 3.449581 5.351113 5.023497 6.673869 6.427995 7.162060 5.873355 4.029988 3.773994 0.000000 2.795450 4.659386 6.417675 9.997322 7.924602 4.580748 8.724796 3.457001 2.174742 6.989833 3.933608 5.901639 3.431821 1.093820 2.172709 7.021289 8.294002 8.336868 9.430468 9.465783 2.620087 4.949414 4.531121 5.024143 0.000000 4.670551 2.790008 6.384787 11.566944 9.681897 5.342976 10.279621 3.930823 3.426951 7.748357 3.461362 6.358761 2.192080 2.171749 1.093167 8.193463 8.845622 9.595663 10.159648 10.514045 4.987402 2.582455 5.749842 4.361549 2.483942 0.000000 3.536233 7.521456 4.130412 3.927546 2.375681 2.697750 2.645295 3.950816 4.307226 2.216762 5.162628 2.891592 6.366337 5.690916 6.598102 1.094613 3.462014 2.147749 3.927180 3.438997 4.568606 8.797751 2.001959 5.368602 6.246349 7.651106 0.000000 6.490158 7.184007 2.428200 6.091329 6.071875 3.989571 5.367680 5.086073 6.351096 2.156620 5.313145 2.633591 6.700770 7.538589 7.698003 3.421293 1.094753 3.881569 2.191791 3.448724 7.905241 8.643930 4.477191 4.646508 8.499430 8.745695 4.356813 0.000000 8.023292 9.661540 4.858999 4.850294 5.775888 5.859368 4.664419 7.167927 8.245131 3.451379 7.655568 4.672394 9.068911 9.559277 9.936218 3.929111 2.173748 3.415846 1.094369 2.172088 9.296946 11.122869 5.985465 7.099622 10.414093 11.014355 5.021456 2.528678 0.000000 7.756451 10.778470 6.156244 2.433007 3.976454 6.237615 2.693766 7.654068 8.388935 3.947226 8.520013 5.459362 9.909578 9.786765 10.485759 3.453176 3.452146 2.170645 2.198555 1.092966 8.772079 12.203533 5.946596 8.252246 10.450149 11.576606 4.314863 4.374960 2.538045 0.000000 2.126767 6.556576 6.838428 8.479628 6.246849 4.596387 7.269210 4.100360 2.778757 6.589901 5.146696 5.948973 5.201964 2.907009 4.263290 6.140501 8.004569 7.257807 8.883048 8.568737 1.106881 7.100293 4.069802 6.143412 2.419689 4.784054 5.141378 8.504236 9.953832 9.423852 0.000000 2.050680 7.525744 6.791982 7.205036 5.004211 4.448092 6.062842 4.435192 3.341305 5.997227 5.730082 5.704240 6.121025 3.990420 5.401245 5.301833 7.377418 6.229292 8.061138 7.570664 1.099679 8.266696 3.622782 6.608459 3.714790 6.083000 4.286253 8.028319 9.138578 8.330026 1.805265 0.000000 2.126421 6.556018 6.835092 8.656049 6.547008 4.604273 7.467194 4.103546 2.778033 6.614199 5.148391 5.958637 5.201195 2.901625 4.259322 6.263405 7.962502 7.370218 8.852963 8.605070 1.106879 7.098199 4.069130 6.145305 2.409846 4.778100 5.376425 8.414868 9.887141 9.464655 1.811373 1.805899 0.000000 6.531977 2.133174 6.746375 12.834334 11.125792 6.458290 11.568496 5.119267 5.167590 8.603187 4.087254 7.116896 2.772485 4.219391 2.864631 9.302538 9.485753 10.702523 10.867427 11.439893 7.093538 1.108048 7.124207 4.529618 4.736848 2.372559 8.936435 9.162527 11.593453 12.525763 6.811980 8.161430 7.045066 0.000000 6.538347 2.133283 6.738533 12.950773 11.298327 6.464444 11.693612 5.124406 5.173897 8.619181 4.090262 7.122615 2.776498 4.226556 2.871357 9.383069 9.445777 10.777479 10.838283 11.463924 7.102562 1.108059 7.125696 4.529388 4.744955 2.379610 9.074299 9.073886 11.530624 12.553171 7.058540 8.169736 6.818790 1.810005 0.000000 7.510909 2.046916 6.669649 13.370752 11.870182 6.927000 12.143529 5.708299 6.098222 8.821752 4.420520 7.311286 3.327743 5.365986 3.954565 9.741029 9.480888 11.108181 10.890035 11.656085 8.269669 1.099833 7.740873 4.494989 6.046142 3.675956 9.561670 8.967245 11.482480 12.746409 8.169073 9.309111 8.168642 1.804708 1.804612 0.000000 C15H14N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:22,21,19,17,20,15,14,16,11,10,18,13,8,9,12,6,7,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;;s8;s3s6s10;s2s11;s9;s13s14;s10;s10;s7s16;s17;s18s19;s1;s2;s6;s11;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5290189 0.1269643 0.1032243 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= 66934 LenC2= 10527 LenP2D= 33276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.97D-04 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1063.73547288897 -1063.76593521911 -0.030462330134 -1061.56000913603 2.205926083077 -1063.03342556589 -1.473416429862 -1063.59626025338 -0.562834687488 -1064.08780106361 -0.491540810224 -1061.83220906675 2.255591996853 -1063.94188949663 -2.109680429877 -1064.11369572765 -0.171806231017 -1064.13769678942 -0.024001061769 -1064.20135455437 -0.063657764954 -1064.21255101534 -0.011196460965 -1064.21450001945 -0.001949004110 -1064.21458754911 -0.000087529666 -1064.21460874347 -0.000021194362 -1064.21467720177 -0.000068458301 -1064.21467497442 0.000002227353 -1064.21467885764 -0.000003883216 -1064.21468193656 -0.000003078928 -1064.21468319397 -0.000001257406 -1064.21468338164 -0.000000187668 -1064.21468339884 -0.000000017201 -1064.21468339916 -0.000000000321 -1064.21468339918 -0.000000000018 -1064.21468339923 -0.000000000055 -1064.21468340 25 1.059345855765e+03 -5.820657562430e+03 2.030005955364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 9.28D+02 1.17D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 8.99D+02 1.20D+01. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.40D+00 1.10D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.09D-03 4.10D-03. 89 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.01D-07 4.94D-05. 21 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.41D-11 9.64D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.04D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 544 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.134 -1.990 233.049 5.460 -5.241 87.460 614.983 -20.693 531.905 17.036 -18.724 135.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3757.900S 2018-02-28T20:35:07.000+01:00 -18.81116 -18.80804 -18.80779 -18.79110 -18.74768 -14.21853 -14.05082 -10.01967 -9.98614 -9.97194 -9.96566 -9.96528 -9.96240 -9.95301 -9.95172 -9.95129 -9.94806 -9.94173 -9.93945 -9.91944 -9.91293 -9.90380 -1.11715 -0.98537 -0.96724 -0.96186 -0.96119 -0.87305 -0.82749 -0.78089 -0.75144 -0.72587 -0.70051 -0.69141 -0.65768 -0.65161 -0.62498 -0.61777 -0.58706 -0.55971 -0.54094 -0.52915 -0.51505 -0.49990 -0.47696 -0.47591 -0.46869 -0.46343 -0.45756 -0.44242 -0.43926 -0.42829 -0.42692 -0.41694 -0.41287 -0.40095 -0.39814 -0.39688 -0.37613 -0.37448 -0.36542 -0.36330 -0.34914 -0.34488 -0.34295 -0.34067 -0.31108 -0.30405 -0.28331 -0.28234 -0.27689 -0.26661 -0.26474 -0.25938 -0.25332 -0.24605 -0.21782 -0.20956 -0.18127 -0.14560 -0.09865 -0.06042 -0.04043 -0.02364 0.00609 0.01681 0.04272 0.04747 0.07549 0.08024 0.08618 0.08756 0.09631 0.10653 0.11043 0.11753 0.13073 0.13499 0.13544 0.14268 0.14854 0.15621 0.15961 0.16627 0.16760 0.16903 0.17728 0.18380 0.19563 0.20387 0.20661 0.21668 0.21931 0.22707 0.23114 0.23660 0.24295 0.24848 0.26259 0.26624 0.26919 0.27720 0.28324 0.28477 0.29183 0.29591 0.29747 0.30315 0.30819 0.31280 0.32924 0.33368 0.34071 0.34345 0.35295 0.35596 0.36040 0.36551 0.36853 0.37396 0.37656 0.38308 0.38992 0.39136 0.39634 0.40773 0.40945 0.41545 0.42427 0.43512 0.44679 0.45484 0.46462 0.46805 0.47486 0.49935 0.50378 0.51793 0.52356 0.53507 0.53993 0.55659 0.56993 0.57613 0.58898 0.59545 0.60972 0.61292 0.62862 0.63706 0.65664 0.66545 0.67024 0.68601 0.69316 0.70225 0.72306 0.74530 0.76430 0.76716 0.78899 0.79470 0.80121 0.80953 0.81620 0.83152 0.84921 0.86272 0.87416 0.90694 0.91836 0.92388 0.94070 0.94512 0.96362 0.98225 0.99923 1.01996 1.02553 1.02887 1.05051 1.06152 1.06814 1.07181 1.08368 1.09707 1.11989 1.12818 1.14993 1.18482 1.18955 1.23197 1.24806 1.28161 1.29834 1.33949 1.35954 1.37131 1.42459 1.44197 1.50820 1.54006 1.70755 1.74065 1.75468 1.82103 22.23382 22.30762 22.49531 22.50060 22.51423 22.52670 22.54881 22.57894 22.58414 22.63657 22.66510 22.67318 22.70925 22.74753 22.77859 31.33577 31.50815 41.44053 41.53629 41.54447 41.55606 41.57082 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 O O O O O N N C 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 -0.324628 -0.263235 -0.265083 -0.201496 -0.209052 -0.477703 0.020246 0.360730 0.134172 0.302034 -0.464962 0.134324 0.358968 -0.308781 -0.386674 -0.469180 -0.350828 0.365113 -0.187144 -0.364298 -0.524685 -0.536203 0.367190 0.331447 0.238834 0.241824 0.271155 0.288537 0.245288 0.290419 0.226337 0.248958 0.225338 0.218172 0.218107 0.246761 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 22 O O O O O N N C C C C C C C C C C C C C C C -0.324628 -0.263235 -0.265083 -0.201496 -0.209052 -0.110514 0.020246 0.360730 0.134172 0.302034 -0.133515 0.134324 0.358968 -0.069947 -0.144850 -0.198026 -0.062291 0.365113 0.058144 -0.073879 0.175947 0.146837 0.00000 -1.58619746e+00 6.69809211e-01 4.23899271e-01 3.41134376e+02 -1.99013800e+00 2.33048948e+02 5.46039266e+00 -5.24147148e+00 8.74604578e+01 -1.5930 -0.0004 0.0004 0.0006 2.1146 3.0706 12.0138 33.8214 44.7654 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 11.7139 33.8110 44.7324 60.0337 71.2434 89.5013 90.7340 116.8407 139.3046 161.2529 162.8078 185.7815 226.3973 229.5964 241.4691 255.0960 270.4742 309.4428 325.1367 353.8394 368.3802 379.7818 416.6465 430.3898 452.3970 476.7181 512.4014 533.4781 547.0763 590.0766 611.5429 646.4140 657.7600 681.4040 691.2069 694.5537 721.2313 738.4497 753.8277 756.9907 784.0164 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