Gaussian 09 GINC-KIMIK2031 CBGUSER 000276726 EM64L-G09RevD.01 21-Mar-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 306.16959999999983 0 1 AuxInfo=1/0/N:17,18,15,20,12,21,13,11,19,22,14,23,16,10,8,7,9,6,4,5,3,1,2/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,15.2,17.2,20.1/rA:40OOOOO1NNN2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s4s11;s1s6s13;s3s12;s2s3;s16;s16;s6s7;s6s8;s8s19;s5s9s21;s7s9s10;s11;s12;s13;s14;s15;s15;s4;s17;s17;s17;s18;s18;s18;s20;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22704.inp" -scrdir="/scratch/" chk=000276726.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276726 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 21 12 14 11 16 15 16 13 30 22 14 19 20 19 23 38 20 21 22 23 23 39 40 12 13 24 15 25 14 26 27 28 29 17 18 31 32 33 34 35 36 21 37 22 1.4581 1.4367 1.4283 1.4523 1.435 1.4306 1.4143 0.9836 1.2004 1.4658 1.4053 1.445 1.4027 1.4481 1.0175 1.3313 1.4004 1.4536 1.3076 1.4201 1.0147 1.0239 1.5487 1.5557 1.1116 1.532 1.1142 1.5584 1.1176 1.1169 1.1047 1.1139 1.5169 1.5172 1.0933 1.0992 1.0994 1.102 1.0951 1.1048 1.413 1.0891 1.4741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 12 11 15 13 14 14 19 19 19 23 20 22 23 23 39 2 2 2 12 12 13 1 1 1 11 11 15 4 4 4 11 11 14 1 1 1 6 6 13 3 3 3 12 12 28 2 2 2 3 3 17 16 16 16 31 31 32 16 16 16 34 34 35 6 6 7 6 6 8 8 8 19 5 5 9 7 7 9 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 16 16 30 19 20 20 23 38 38 21 23 39 40 40 12 13 24 13 24 24 11 15 25 15 25 25 11 14 26 14 26 26 6 13 27 13 27 27 12 28 29 28 29 29 3 17 18 17 18 18 31 32 33 32 33 33 34 35 36 35 36 36 7 21 21 8 37 37 19 22 22 9 21 21 9 10 10 111.3265 118.0929 116.7563 111.93 126.7839 128.0356 105.0366 113.3593 120.0351 120.8853 106.7933 124.5931 115.8954 113.1263 111.0253 116.1498 103.9608 106.4934 105.731 112.447 111.8251 106.5772 108.4361 101.8594 116.3077 111.7574 110.7447 112.4184 109.6188 103.4738 104.9204 112.0504 114.5599 109.4387 105.8679 104.3043 112.7461 110.8736 113.0828 114.2435 107.97 102.0318 111.8465 110.7427 109.5086 105.6094 111.4378 103.8561 113.7429 104.764 116.3877 113.5097 110.6935 110.6823 107.2691 106.9107 107.502 110.9461 112.6714 110.7742 107.9603 106.8172 107.4186 129.3633 106.9584 123.5713 111.4638 120.8405 127.6786 109.6982 128.8178 121.4808 119.2809 128.7365 111.9802 124.7056 113.4995 121.7755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 14 14 14 12 12 12 16 16 16 11 11 11 16 16 16 15 15 15 30 30 30 19 19 19 20 20 20 14 14 20 20 14 14 19 19 23 23 38 38 19 19 38 38 21 21 20 20 23 23 22 22 39 39 40 40 2 2 2 13 13 13 24 24 24 2 2 2 12 12 12 24 24 24 1 1 1 11 11 11 25 25 25 4 4 4 11 11 11 26 26 26 2 2 2 3 3 3 18 18 18 2 2 2 3 3 3 17 17 17 6 6 7 7 8 8 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 12 12 12 14 14 14 11 11 11 16 16 16 15 15 15 16 16 16 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 23 23 23 23 20 20 21 21 22 22 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 11 15 25 6 13 27 12 13 24 3 17 18 12 28 29 2 17 18 11 14 26 1 13 27 1 13 27 7 21 7 21 8 37 8 37 6 21 6 21 9 10 9 10 6 37 19 22 5 21 7 10 7 9 7 9 1 15 25 1 15 25 1 15 25 4 14 26 4 14 26 4 14 26 3 28 29 3 28 29 3 28 29 1 6 27 1 6 27 1 6 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 22 8 22 5 9 5 9 18.5993 -107.3211 135.8381 96.8895 -24.8851 -144.4304 -28.1983 -143.8745 97.8872 57.5832 -66.3915 167.5479 41.5195 -83.5873 161.0663 -65.0335 57.4779 -174.3492 -53.7201 62.5591 -174.8148 94.2966 -148.1638 -20.222 -80.6797 36.8598 164.8016 5.6576 -178.0597 -178.4377 -2.155 178.0014 -0.6071 2.1658 -176.4427 -179.9129 4.3555 -26.3288 157.9396 -6.251 172.1653 -159.5853 18.831 -1.2305 177.26 -0.192 -179.5357 177.057 -3.4683 6.209 -172.0826 48.8347 -132.6968 178.7018 -2.8296 -119.019 1.9957 130.5135 -4.3409 116.6737 -114.8085 117.9536 -121.0317 7.4861 -127.8581 113.0762 -11.8152 109.3337 -9.732 -134.6234 -13.3581 -132.4237 102.6848 112.0583 -124.9114 -2.4617 -7.9616 115.0687 -122.4816 -136.9698 -13.9395 108.5101 -100.26 140.1143 13.3405 20.6693 -98.9565 134.2697 143.9635 24.3377 -102.4361 56.7099 177.3991 -63.5079 -62.5337 58.1556 177.2485 175.5274 -63.7834 55.3095 12.288 133.4677 -106.1717 122.8739 -115.9464 4.4141 -110.5734 10.6063 130.9669 1.5409 -179.0587 178.0919 -2.5077 0.2948 -179.1179 -178.9807 1.6067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12909 LenP2D= 41206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.42D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00371 0.00415 0.00806 0.00905 0.01047 0.01127 0.01198 0.01285 0.01393 0.01483 0.01552 0.01585 0.01598 0.01726 0.01763 0.02036 0.02157 0.02675 0.03195 0.03630 0.03898 0.04329 0.04664 0.04867 0.05242 0.05341 0.05481 0.05533 0.05796 0.05836 0.05878 0.06000 0.06085 0.06374 0.06506 0.06721 0.07472 0.08121 0.08391 0.08952 0.09809 0.10661 0.11520 0.11822 0.12481 0.13873 0.14697 0.15532 0.15673 0.15848 0.15937 0.16000 0.16001 0.16023 0.16041 0.16223 0.16471 0.16680 0.17097 0.18867 0.20861 0.21614 0.22599 0.23765 0.24076 0.24802 0.24881 0.25052 0.25259 0.25664 0.26514 0.27515 0.28838 0.30121 0.30447 0.31554 0.31852 0.31964 0.32177 0.32226 0.32471 0.32792 0.33166 0.33415 0.33485 0.33750 0.33779 0.34158 0.34313 0.34648 0.34982 0.35857 0.36050 0.36331 0.37294 0.37664 0.38046 0.38572 0.39418 0.40720 0.41174 0.43117 0.43310 0.44137 0.44371 0.44604 0.44955 0.45670 0.47489 0.50710 0.56755 0.61812 0.96244 RFO step: Lambda=-9.81975499D-07. 1 2 3 0.00191810 0.00000307 0.00000000 0.00000319 0.00000154 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.84934 2.80369 2.77260 2.81328 2.76485 2.79100 2.75860 1.87568 2.38080 2.77545 2.62863 2.68899 2.61750 2.67104 1.93486 2.52355 2.66828 2.72380 2.49910 2.62080 1.92158 1.92287 2.93401 2.93485 2.09103 2.90016 2.09402 2.92828 2.07425 2.08967 2.09813 2.08303 2.91301 2.87828 2.08695 2.08531 2.08358 2.08298 2.08355 2.08122 2.65004 2.05119 2.79094 1.91281 2.03649 1.97662 1.91684 2.18057 2.26321 1.83450 2.00511 2.08403 2.16718 1.84379 2.14721 2.14375 2.01933 2.08870 1.99498 1.83129 1.94368 1.79984 1.95220 1.93212 1.84318 1.94192 1.84750 1.99889 1.92511 1.90100 1.95819 1.92489 1.84355 1.79450 1.94433 2.00185 1.92205 1.81183 1.84641 2.00892 1.92529 1.93932 1.96745 1.94214 1.83957 1.90048 1.92287 1.88937 1.90753 1.92497 1.83685 1.95599 1.84326 1.98927 1.97032 1.91608 1.90524 1.89398 1.87941 1.89727 1.92286 1.91865 1.91624 1.90598 1.89910 1.90072 2.24273 1.88035 2.16009 1.95973 2.13449 2.18862 1.90637 2.28178 2.09494 2.11358 2.18964 1.97993 2.17713 2.01481 2.09120 -0.00220 -2.18099 2.03962 1.75542 -0.40417 -2.44737 -0.70531 -2.66396 1.52815 0.93051 -1.22731 2.90292 0.95933 -1.18164 3.05738 -1.05427 1.08512 -3.02249 -1.18969 0.79948 2.97189 0.67909 2.71937 -1.35253 -2.58506 -0.54478 1.66651 -0.09591 3.05037 -3.13988 0.00639 -3.04166 0.12674 -0.00405 -3.11885 3.12424 -0.02272 -0.25400 2.88223 0.01523 -3.13752 -2.87694 0.25350 -0.00001 3.11379 0.00412 -3.12295 3.08382 -0.06608 0.03222 -3.09775 0.28773 -2.86443 -3.12190 0.00912 -1.57188 0.57097 2.72270 0.40549 2.54834 -1.58311 2.48219 -1.65814 0.49359 -2.76563 1.44965 -0.70281 1.42372 -0.64419 -2.79664 -0.66686 -2.73477 1.39596 1.39195 -2.72711 -0.65751 -0.69657 1.46756 -2.74602 -2.86120 -0.69707 1.37253 -1.44348 2.73786 0.53374 0.64764 -1.45421 2.62486 2.76125 0.65940 -1.54471 0.96210 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-0.00038 -0.00044 -0.00085 -0.00034 -0.00032 -0.00074 -0.00023 0.00465 0.00485 0.00473 0.00468 0.00487 0.00475 0.00466 0.00486 0.00474 -0.00156 -0.00146 -0.00132 -0.00187 -0.00177 -0.00162 -0.00156 -0.00146 -0.00131 0.00351 0.00075 0.00309 0.00032 -0.00228 -0.00179 0.00117 0.00166 2.85022 2.80279 2.77247 2.81302 2.76489 2.79130 2.75898 1.87572 2.38081 2.77543 2.62877 2.68905 2.61748 2.67047 1.93479 2.52340 2.66816 2.72353 2.49929 2.62063 1.92149 1.92278 2.93378 2.93459 2.09109 2.89986 2.09397 2.92874 2.07425 2.08974 2.09820 2.08298 2.91264 2.87813 2.08681 2.08529 2.08369 2.08299 2.08354 2.08115 2.65025 2.05125 2.79110 1.91269 2.03650 1.97685 1.91687 2.18063 2.26322 1.83453 2.00526 2.08426 2.16708 1.84394 2.14696 2.14398 2.01877 2.08833 1.99473 1.83080 1.94389 1.79982 1.95210 1.93278 1.84333 1.94193 1.84666 1.99899 1.92549 1.90113 1.95811 1.92485 1.84340 1.79477 1.94422 2.00197 1.92245 1.81202 1.84652 2.00856 1.92533 1.93901 1.96774 1.94231 1.83941 1.90021 1.92290 1.88929 1.90727 1.92501 1.83692 1.95639 1.84313 1.98910 1.97050 1.91645 1.90500 1.89383 1.87939 1.89712 1.92285 1.91880 1.91631 1.90599 1.89887 1.90073 2.24306 1.88026 2.15986 1.95970 2.13438 2.18873 1.90635 2.28184 2.09487 2.11366 2.18949 1.98001 2.17730 2.01497 2.09086 -0.00209 -2.18110 2.03985 1.75564 -0.40385 -2.44684 -0.70660 -2.66481 1.52669 0.93129 -1.22689 2.90348 0.95826 -1.18269 3.05642 -1.05373 1.08579 -3.02187 -1.18964 0.79979 2.97222 0.67863 2.71920 -1.35338 -2.58433 -0.54376 1.66684 -0.09679 3.04904 3.14148 0.00412 -3.04244 0.12724 -0.00383 -3.11734 3.12221 -0.02423 -0.25482 2.88193 0.01586 -3.13636 -2.87763 0.25333 0.00188 3.11434 0.00082 -3.12309 3.08173 -0.06864 0.03373 -3.09680 0.29016 -2.86150 -3.12244 0.00909 -1.57160 0.57143 2.72370 0.40507 2.54810 -1.58282 2.48248 -1.65768 0.49459 -2.76541 1.44979 -0.70292 1.42443 -0.64355 -2.79626 -0.66633 -2.73431 1.39616 1.39279 -2.72604 -0.65667 -0.69599 1.46836 -2.74545 -2.86129 -0.69694 1.37243 -1.44396 2.73697 0.53336 0.64720 -1.45506 2.62452 2.76092 0.65866 -1.54494 0.96675 3.08253 -1.12269 -1.16267 0.95310 3.03107 3.02827 -1.13914 0.93882 1.04426 -3.13751 -1.04674 3.06114 -1.12064 0.97014 -1.06709 1.03432 3.12510 -0.00320 3.12291 -3.14081 -0.01470 0.02996 -3.10240 -3.09234 0.05848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000039 0.009005 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229934e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 21 12 14 11 16 15 16 13 30 22 14 19 20 19 23 38 20 21 22 23 23 39 40 12 13 24 15 25 14 26 27 28 29 17 18 31 32 33 34 35 36 21 37 22 1.5078 1.4836 1.4672 1.4887 1.4631 1.4769 1.4598 0.9926 1.2599 1.4687 1.391 1.423 1.3851 1.4135 1.0239 1.3354 1.412 1.4414 1.3225 1.3869 1.0169 1.0175 1.5526 1.5531 1.1065 1.5347 1.1081 1.5496 1.0976 1.1058 1.1103 1.1023 1.5415 1.5231 1.1044 1.1035 1.1026 1.1023 1.1026 1.1013 1.4023 1.0854 1.4769 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 12 11 15 13 14 14 19 19 19 23 20 22 23 23 39 2 2 2 12 12 13 1 1 1 11 11 15 4 4 4 11 11 14 1 1 1 6 6 13 3 3 3 12 12 28 2 2 2 3 3 17 16 16 16 31 31 32 16 16 16 34 34 35 6 6 7 6 6 8 8 8 19 5 5 9 7 7 9 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 16 16 30 19 20 20 23 38 38 21 23 39 40 40 12 13 24 13 24 24 11 15 25 15 25 25 11 14 26 14 26 26 6 13 27 13 27 27 12 28 29 28 29 29 3 17 18 17 18 18 31 32 33 32 33 33 34 35 36 35 36 36 7 21 21 8 37 37 19 22 22 9 21 21 9 10 10 109.5959 116.6821 113.252 109.8268 124.9376 129.6722 105.1092 114.8841 119.4064 124.1701 105.6413 123.026 122.8278 115.699 119.6739 114.3042 104.9252 111.3646 103.1232 111.8529 110.7025 105.6065 111.2641 105.8537 114.5279 110.3007 108.9195 112.196 110.2881 105.6278 102.8171 111.4021 114.6975 110.1256 103.81 105.7915 115.1029 110.3109 111.1147 112.7268 111.2765 105.3994 108.8894 110.1721 108.2527 109.2932 110.2929 105.2436 112.0701 105.6109 113.9768 112.8912 109.7835 109.1621 108.5169 107.6824 108.7058 110.1715 109.9307 109.7924 109.2048 108.8101 108.9032 128.4989 107.7363 123.7642 112.2844 122.2971 125.3988 109.2272 130.7365 120.0312 121.0994 125.4571 113.4417 124.7403 115.44 119.8167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 14 14 14 12 12 12 16 16 16 11 11 11 16 16 16 15 15 15 30 30 30 19 19 19 20 20 20 14 14 20 20 14 14 19 19 23 23 38 38 19 19 38 38 21 21 20 20 23 23 22 22 39 39 40 40 2 2 2 13 13 13 24 24 24 2 2 2 12 12 12 24 24 24 1 1 1 11 11 11 25 25 25 4 4 4 11 11 11 26 26 26 2 2 2 3 3 3 18 18 18 2 2 2 3 3 3 17 17 17 6 6 7 7 8 8 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 12 12 12 14 14 14 11 11 11 16 16 16 15 15 15 16 16 16 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 23 23 23 23 20 20 21 21 22 22 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 11 15 25 6 13 27 12 13 24 3 17 18 12 28 29 2 17 18 11 14 26 1 13 27 1 13 27 7 21 7 21 8 37 8 37 6 21 6 21 9 10 9 10 6 37 19 22 5 21 7 10 7 9 7 9 1 15 25 1 15 25 1 15 25 4 14 26 4 14 26 4 14 26 3 28 29 3 28 29 3 28 29 1 6 27 1 6 27 1 6 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 22 8 22 5 9 5 -0.1262 -124.9615 116.8614 100.5782 -23.1574 -140.2241 -40.4114 -152.6336 87.5564 53.314 -70.32 166.325 54.9655 -67.703 175.1748 -60.4049 62.1728 -173.1759 -68.1643 45.8067 170.2766 38.9089 155.8084 -77.4943 -148.1129 -31.2134 95.4839 -5.4952 174.7731 180.0979 0.3663 -174.2741 7.2615 -0.2323 -178.6967 179.0056 -1.3018 -14.5532 165.1394 0.8725 -179.7668 -164.8364 14.5243 -0.0004 178.4072 0.2363 -178.9316 176.69 -3.7863 1.8463 -177.4883 16.4855 -164.12 -178.8719 0.5226 -90.0621 32.7142 155.9994 23.233 146.0093 -90.7055 142.219 -95.0047 28.2805 -158.4588 83.0588 -40.2678 81.5732 -36.9091 -160.2358 -38.2084 -156.6908 79.9825 79.7526 -156.2518 -37.6726 -39.9104 84.0852 -157.3356 -163.9348 -39.9392 78.64 -82.7054 156.8676 30.5812 37.1069 -83.3201 150.3935 158.2078 37.7808 -88.5056 55.1242 176.3381 -64.5964 -66.8842 54.3296 173.3951 173.2397 -65.5465 53.519 59.9214 -179.6826 -59.8983 175.4976 -64.1064 55.6779 -61.0501 59.3459 179.1302 -0.3849 178.8868 -180.1323 -0.8606 1.8473 -177.652 -177.2451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:17,18,15,20,12,21,13,11,19,22,14,23,16,10,8,7,9,6,4,5,3,1,2/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,15.2,17.2,20.1/rA:40OOOOO1NNN2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s4s11;s1s6s13;s3s12;s2s3;s16;s16;s6s7;s6s8;s8s19;s5s9s21;s7s9s10;s11;s12;s13;s14;s15;s15;s4;s17;s17;s17;s18;s18;s18;s20;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.473425 0.000000 3.413719 2.296514 0.000000 3.197868 3.436075 5.089398 0.000000 6.707901 7.611332 6.823236 8.129918 0.000000 2.369451 3.673573 3.708169 3.622966 4.679026 0.000000 3.851387 6.171917 6.010146 5.149062 4.156626 2.538362 0.000000 4.342185 4.516980 3.949235 5.599014 3.106973 2.295327 3.641968 0.000000 5.904036 7.704947 7.163883 7.312383 2.293619 4.146014 2.441961 3.786307 0.000000 5.992258 8.564197 8.229377 7.309786 4.671676 4.919577 2.398703 5.556225 2.383788 0.000000 2.411024 1.428262 2.814941 2.469528 7.791114 3.331507 5.589414 4.845906 7.467137 7.936497 0.000000 1.458142 2.527427 2.492294 3.398034 7.491499 3.198756 5.168010 4.770103 7.041674 7.379391 1.548651 0.000000 2.391049 2.352060 3.782473 1.414304 7.081365 2.518654 4.560785 4.347483 6.533249 6.898771 1.555680 2.474840 0.000000 1.436699 3.334970 3.848474 2.430841 6.099961 1.465784 3.175940 3.710294 5.277734 5.497873 2.469259 2.390407 1.558413 0.000000 2.426145 2.858921 1.434952 4.764819 7.069887 3.537125 5.544182 4.401927 6.991852 7.676286 2.616943 1.532016 3.604717 3.337448 0.000000 4.039284 1.452286 1.430636 4.795041 7.774065 4.360437 6.842933 4.729503 8.134792 9.173384 2.470344 2.871374 3.637703 4.261101 2.440126 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2.203063 4.596004 2.154246 5.643200 6.879022 3.677320 4.612338 2.921894 2.951045 5.346707 4.221156 5.470253 4.119107 3.271772 1.085441 3.245789 4.668893 5.597381 4.461562 5.506542 2.236815 3.487542 6.183230 5.922519 4.804909 5.828942 6.336678 5.494754 4.060874 5.165620 3.525536 0.000000 2.199408 4.620372 3.713392 5.070610 5.172181 2.772027 1.023882 4.373531 3.345899 2.628781 4.361649 3.373785 4.273002 2.871156 3.490153 4.784310 6.032163 5.336202 2.087958 4.080240 3.358428 3.917567 2.161446 5.370549 4.017447 5.015117 3.132470 4.538299 2.959505 4.725721 6.063834 6.407689 6.872578 6.225562 5.804786 4.733705 4.967984 0.000000 4.569080 6.992284 5.607846 7.413435 5.610836 5.047076 2.597344 6.085865 3.266529 1.016855 6.794018 5.638466 6.738284 5.291432 5.408600 6.891173 8.077260 7.254558 3.962409 6.183915 4.761801 4.534130 2.118116 7.762841 6.100206 7.470347 5.309917 6.309490 4.521705 6.940589 8.147208 8.217159 9.001550 8.240230 7.461235 6.587292 7.182331 2.486363 0.000000 5.820900 7.691891 6.194455 8.669222 4.731745 5.717215 3.277298 6.109088 2.496363 1.017539 7.801518 6.807380 7.791930 6.344653 6.369626 7.425800 8.691845 7.443592 4.398462 6.569801 4.697584 3.936407 2.045162 8.829607 7.439775 8.371143 6.468885 7.286278 5.541115 8.328760 8.964070 8.716906 9.561399 8.422978 7.500219 6.669306 7.641936 3.633257 1.758935 0.000000 0.4013799 0.2013582 0.1915791 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= 255 255 256 256 256 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13349 LenP2D= 42798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.45D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1153.50357998117 -1152.53144149368 0.972138487496 -1153.50167816185 -0.970236668176 -1153.89080052088 -0.389122359033 -1153.93783271145 -0.047032190568 -1153.96832499985 -0.030492288402 -1153.97189189466 -0.003566894803 -1153.97241889043 -0.000526995778 -1153.97245701071 -0.000038120270 -1153.97246187265 -0.000004861946 -1153.97246778936 -0.000005916710 -1153.97246801638 -0.000000227017 -1153.97246793143 0.000000084952 -1153.97246909737 -0.000001165944 -1153.97246914893 -0.000000051564 -1153.97246915133 -0.000000002393 -1153.97246915232 -0.000000000995 -1153.97246915237 -0.000000000045 -1153.97246915233 0.000000000036 -1153.97246915 19 1.149737344358e+03 -6.874185526454e+03 2.482439189656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.90268700e+00 4.01731205e+00 4.55938277e-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 37 38 39 40 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007111061 0.019228999 0.013101598 0.002416240 -0.010333706 -0.023937337 -0.004907075 -0.025426036 0.009228111 0.000807549 0.026567531 -0.019441748 -0.022679373 -0.081094483 -0.002647131 -0.014964623 -0.008681658 -0.002931948 -0.002052073 -0.017721354 0.003494037 0.005490670 -0.005236753 -0.000503458 -0.004405808 0.006262965 0.004371185 0.001451340 -0.010943370 -0.009157199 0.003078887 0.005941673 -0.003592163 0.007166875 0.011743462 0.014208998 -0.007049778 -0.003250454 -0.000972811 -0.009423844 -0.010554169 -0.002213914 0.001261066 -0.005108144 0.015850201 -0.001557565 -0.005418641 -0.005833586 0.011682602 -0.003069374 0.001071756 0.002017788 -0.015453271 -0.007340131 -0.000368639 -0.001995371 -0.005718345 -0.006045139 0.012119478 -0.002684158 0.000591579 0.006560432 0.001557520 0.022873529 0.076660369 0.001701209 0.005066251 0.012966066 0.000539042 -0.006207331 0.005347005 0.002716321 0.003209846 -0.007932057 -0.003720574 0.002796006 0.002307306 0.013474494 0.001103649 -0.009666750 -0.008259593 0.000448424 0.004505617 0.003829307 0.006829283 0.009235133 0.000355631 0.001731296 0.004071906 0.004355699 -0.001687838 0.007378810 0.003634213 0.000069405 -0.003084950 0.001897341 0.000043226 -0.000531870 -0.003415153 0.001936768 0.003078586 0.000026036 0.004937022 -0.001979254 0.000716432 0.000998915 0.003114149 0.002129064 -0.004297833 -0.000860645 -0.000052547 -0.002303668 0.005243181 0.002735846 0.004299151 0.011271885 -0.002056999 0.002754281 -0.005262246 0.003484753 0.081094483 0.013135038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.01144439546 -1154.01154625394 -0.000101858471 -1154.01154421405 0.000002039887 -1154.01186553030 -0.000321316251 -1154.01186568201 -0.000000151708 -1154.01186532189 0.000000360113 -1154.01186687588 -0.000001553990 -1154.01186693756 -0.000000061674 -1154.01186694086 -0.000000003297 -1154.01186694149 -0.000000000634 -1154.01186694160 -0.000000000111 -1154.01186694162 -0.000000000017 -1154.01186694 12 1.148934358361e+03 -6.981860290143e+03 2.536807466453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.822437 -18.807410 -18.793995 -18.792455 -18.703095 -14.078032 -14.063576 -14.028166 -13.994555 -13.972175 -10.037036 -10.027173 -10.024297 -10.004216 -10.003380 -9.998043 -9.990375 -9.983203 -9.976179 -9.961731 -9.922922 -9.914042 -9.891592 -1.013920 -0.990044 -0.973788 -0.957668 -0.936592 -0.927111 -0.905685 -0.846907 -0.828291 -0.798381 -0.768673 -0.732462 -0.706781 -0.693603 -0.659649 -0.647063 -0.610464 -0.601152 -0.598183 -0.581958 -0.565666 -0.539593 -0.526802 -0.519644 -0.505743 -0.497419 -0.489098 -0.482232 -0.460839 -0.457706 -0.443643 -0.442075 -0.434162 -0.428935 -0.422423 -0.421508 -0.400002 -0.396331 -0.390838 -0.381870 -0.377126 -0.364863 -0.357180 -0.348910 -0.345242 -0.337020 -0.324308 -0.322321 -0.320979 -0.314812 -0.297102 -0.284158 -0.277393 -0.268135 -0.252393 -0.242369 -0.237647 -0.218086 -0.207697 -0.206765 -0.187071 -0.169492 -0.041154 -0.032133 -0.016467 -0.001679 0.004184 0.022048 0.031891 0.033791 0.041929 0.054822 0.069828 0.075251 0.078388 0.089359 0.090534 0.096925 0.100476 0.106486 0.108015 0.111887 0.118072 0.119973 0.125452 0.135200 0.141615 0.143956 0.147482 0.155103 0.166537 0.168379 0.170697 0.179167 0.183662 0.190614 0.194487 0.200217 0.202951 0.207106 0.221228 0.230770 0.242253 0.243413 0.250764 0.259604 0.265089 0.267708 0.275724 0.283124 0.285668 0.299573 0.308047 0.308821 0.311952 0.317920 0.319786 0.332700 0.334604 0.338676 0.346364 0.352775 0.355858 0.362659 0.366250 0.376394 0.383388 0.389349 0.398316 0.403964 0.405616 0.419618 0.422993 0.427326 0.433658 0.446626 0.454068 0.470401 0.475334 0.487008 0.490078 0.496801 0.519228 0.533883 0.536916 0.541714 0.550975 0.568357 0.570109 0.592407 0.611843 0.622277 0.624745 0.638775 0.650201 0.673234 0.695773 0.707081 0.716373 0.725043 0.733635 0.751542 0.771980 0.799876 0.809489 0.819065 0.822383 0.836024 0.845551 0.854308 0.859007 0.871667 0.889637 0.901415 0.907598 0.911417 0.917995 0.931972 0.937601 0.949201 0.965101 0.981391 0.995218 1.003798 1.008200 1.018008 1.029917 1.046870 1.062481 1.073459 1.085957 1.090769 1.096426 1.106183 1.109708 1.129345 1.139924 1.153845 1.175740 1.182062 1.210834 1.242050 1.256235 1.263928 1.302583 1.312826 1.327383 1.356937 1.436677 1.447988 1.464350 1.512550 1.565500 1.647363 1.718747 1.756915 1.787987 1.847841 22.338162 22.385036 22.426388 22.440296 22.495177 22.499909 22.537945 22.575354 22.585842 22.600257 22.617477 22.642305 22.709994 31.436017 31.483202 31.510361 31.544700 31.571850 41.478812 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85932 0.94505 0.91718 1.04592 1.31883 1.03439 0.30627 0.46173 0.27413 1.13241 0.85928 0.94362 0.93311 1.34422 0.95038 1.11400 0.46514 0.18595 0.34876 1.13243 0.85928 0.94911 0.91931 1.21840 1.02524 1.16110 0.39236 0.24985 0.32159 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39 40 O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.295243 -0.276887 -0.228656 -0.421961 -0.217034 -0.196762 -0.429249 -0.036892 -0.060871 -0.622723 -0.136260 -0.073795 -0.166273 -0.185063 -0.371846 0.345594 -0.703862 -0.712885 0.398122 -0.215508 -0.146218 0.015936 0.147648 0.270428 0.231075 0.288266 0.299463 0.208768 0.243475 0.359780 0.216486 0.243358 0.245319 0.217473 0.221772 0.279998 0.263950 0.345707 0.304479 0.350889 0.00000 3.33366572e+00 4.11388986e+00 2.00846743e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4733 10.4565 5.1050 14.3943 -136.9216 -143.2902 -131.9754 -25.9217 -7.6610 2.8076 0.4741 -5.8945 5.4204 -25.9217 -7.6610 2.8076 24.2802 40.1869 147.1418 40.4521 73.7829 101.2035 -55.5560 7.7692 77.4170 19.7702 -4767.7110 -2171.8392 -1615.7475 -741.9760 108.5652 -627.7248 92.5185 84.8834 152.3629 -1299.1645 -979.3689 -728.2946 90.1500 70.0968 -258.8891 0 -1154.0118669 8.079E-9 8.122E-5 0.3524913,-4.3823908,4.0298995,-19.2721209,-5.6957751,2.0873879 C01 [X(C13H17N5O5)] 3.3336657 4.1138899 2.0084674 @ -0.000203287 0.000060121 -0.000168312 -0.000032424 0.000000277 0.000044761 -0.000014520 0.000079513 0.000046814 0.000038791 0.000042441 -0.000024425 0.000072030 0.000073982 0.000050060 -0.000001733 0.000052571 -0.000115035 -0.000176339 -0.000042085 0.000150094 0.000239409 -0.000062145 0.000169440 -0.000054433 -0.000035054 -0.000007249 0.000069941 0.000021651 -0.000007808 0.000054768 0.000055544 -0.000035209 0.000261336 -0.000159160 0.000004838 0.000025435 -0.000181475 0.000017176 -0.000043139 0.000118267 0.000214298 -0.000088458 -0.000013995 -0.000114260 0.000103109 0.000018764 -0.000103781 -0.000122447 -0.000005738 0.000015725 0.000016635 0.000016068 0.000069331 0.000122182 -0.000081218 0.000167054 -0.000152799 -0.000004576 -0.000095426 -0.000199669 0.000083319 -0.000222917 -0.000112276 -0.000019274 -0.000027702 0.000091160 0.000089353 0.000067078 0.000013142 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AuxInfo=1/0/N:17,18,15,20,12,21,13,11,19,22,14,23,16,10,8,7,9,6,4,5,3,1,2/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,15.2,17.2,20.1/rA:40OOOOO1NNN2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s4s11;s1s6s13;s3s12;s2s3;s16;s16;s6s7;s6s8;s8s19;s5s9s21;s7s9s10;s11;s12;s13;s14;s15;s15;s4;s17;s17;s17;s18;s18;s18;s20;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000276726 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H17N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.16959999999983 0 1 AuxInfo=1/0/N:17,18,15,20,12,21,13,11,19,22,14,23,16,10,8,7,9,6,4,5,3,1,2/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,15.2,17.2,20.1/rA:40OOOOO1NNN2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s4s11;s1s6s13;s3s12;s2s3;s16;s16;s6s7;s6s8;s8s19;s5s9s21;s7s9s10;s11;s12;s13;s14;s15;s15;s4;s17;s17;s17;s18;s18;s18;s20;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23587.inp" -scrdir="/scratch/" chk=000276726-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276726 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000628 0.000138 0.091528 0.027160 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.793315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2142.1065516073 264 620 264 85 85 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:17,18,15,20,12,21,13,11,19,22,14,23,16,10,8,7,9,6,4,5,3,1,2/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,15.2,17.2,20.1/rA:40OOOOO1NNN2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s4s11;s1s6s13;s3s12;s2s3;s16;s16;s6s7;s6s8;s8s19;s5s9s21;s7s9s10;s11;s12;s13;s14;s15;s15;s4;s17;s17;s17;s18;s18;s18;s20;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235062 0.000000 3.182197 2.418794 0.000000 3.042569 3.682907 5.200340 0.000000 6.525545 6.553900 6.110986 8.448390 0.000000 2.420295 3.008470 3.658038 3.764179 4.689960 0.000000 2.861896 4.726843 3.939717 5.503815 4.172350 2.500446 0.000000 4.643954 4.097907 4.744960 5.714738 3.129665 2.291120 3.623316 0.000000 5.216025 6.277705 5.307677 7.693007 2.353880 4.131890 2.424292 3.814704 0.000000 4.819191 6.848206 5.445064 7.670913 4.696650 4.857890 2.367569 5.534125 2.344402 0.000000 2.437969 1.467195 2.902464 2.501183 7.380789 3.151168 4.740336 4.886325 6.720883 6.863389 0.000000 1.507807 2.537401 2.496184 3.090512 7.313874 3.295781 4.013160 5.306851 6.186005 5.848907 1.552609 0.000000 2.387464 2.395498 4.035724 1.459788 7.168087 2.547417 4.545156 4.415757 6.573678 6.829479 1.553058 2.432598 0.000000 1.483650 2.991558 3.820384 2.469993 6.100872 1.468703 3.098611 3.715387 5.223254 5.379409 2.425064 2.444431 1.549578 0.000000 2.511419 2.898259 1.463097 4.602681 7.093181 3.957062 4.073873 5.596084 5.913428 5.516214 2.596972 1.534700 3.768601 3.585233 0.000000 3.822797 1.488722 1.476933 4.973628 6.501431 3.832363 4.891815 4.640887 6.170610 6.675321 2.516064 2.933327 3.741211 4.018930 2.455225 0.000000 4.824277 2.486827 2.503684 5.551563 7.982372 5.247748 6.280830 6.130818 7.627191 7.945127 3.118721 3.570459 4.579381 5.174001 2.998579 1.541496 0.000000 4.838644 2.393438 2.389967 6.033714 5.677384 4.114251 5.153436 4.106470 5.845214 6.829520 3.756896 4.268685 4.659431 4.771033 3.734724 1.523120 2.569885 0.000000 2.910981 3.927223 3.761335 4.991411 3.671743 1.391010 1.385122 2.294436 2.755206 3.607398 4.189135 3.932202 3.838068 2.536131 4.185119 4.318914 5.812502 4.388899 0.000000 3.750927 3.176770 4.306556 4.406907 4.369661 1.422951 3.595398 1.335405 4.562529 5.829751 3.761277 4.351465 3.122182 2.617293 4.928796 4.070309 5.487990 3.924779 2.234182 0.000000 4.244848 4.482323 4.431105 6.016568 2.434592 2.256098 2.458501 1.411991 2.439774 4.148223 5.101088 5.096429 4.759123 3.675413 5.196049 4.770102 6.311589 4.373542 1.402344 2.189472 0.000000 5.330652 5.733289 5.210676 7.408746 1.259863 3.654885 2.914140 2.626158 1.441372 3.693302 6.397434 6.200570 6.172566 4.996372 6.043606 5.746113 7.259414 5.178181 2.494170 3.642588 1.476901 0.000000 4.230854 5.860924 4.761346 6.913942 3.562842 3.703925 1.413456 4.152875 1.322466 1.386865 6.044370 5.284523 5.922778 4.491210 5.071309 5.801859 7.197321 5.810060 2.358823 4.527553 2.761864 2.429869 0.000000 3.337479 2.135401 3.614002 2.632144 8.440398 4.219406 5.815840 5.877611 7.816384 7.885930 1.106526 2.216745 2.202594 3.385550 3.165854 3.026536 3.087748 4.342515 5.294442 4.719417 6.182064 7.484731 7.121361 0.000000 2.101012 3.444343 3.418556 3.076818 8.346990 4.225229 4.802467 6.338989 7.079282 6.466012 2.198252 1.108105 2.940933 3.124683 2.164719 3.840661 4.148356 5.265680 4.875735 5.322066 6.112644 7.199846 6.070695 2.402597 0.000000 3.364408 2.505813 4.569779 2.049172 7.108245 2.755092 5.098634 4.118788 6.870712 7.452240 2.204757 3.399612 1.097647 2.242183 4.583626 3.983041 4.835368 4.630001 4.139496 2.794273 4.778901 6.247645 6.406645 2.691791 3.975130 0.000000 2.077734 4.061393 4.857423 2.555294 6.477698 2.123061 3.371396 4.208407 5.495845 5.503913 3.365886 3.273939 2.204213 1.105806 4.492029 5.123658 6.248294 5.847344 2.980212 3.180406 4.113600 5.362058 4.713418 4.195982 3.707931 2.792218 0.000000 3.426160 3.409990 2.133612 5.068086 8.100351 4.984852 5.166235 6.586272 6.955874 6.466748 3.039378 2.165945 4.408135 4.500434 1.110283 2.800761 2.730390 4.178813 5.287155 5.879867 6.260114 7.091454 6.117740 3.238297 2.364684 5.206227 5.387761 0.000000 2.608291 3.840060 2.052369 5.199780 6.950415 4.212640 3.652213 5.862576 5.463261 4.708803 3.509029 2.176483 4.437816 3.901204 1.102291 3.363772 3.995493 4.434156 4.122497 5.338130 5.202107 5.849935 4.496335 4.152580 2.629383 5.320813 4.658733 1.792880 0.000000 2.689550 4.105077 5.189682 0.992568 8.657412 4.001946 5.314151 6.147756 7.635700 7.314453 2.760476 2.826556 2.024615 2.557083 4.353654 5.217863 5.767334 6.393980 5.054348 4.902911 6.232056 7.538664 6.718841 2.920576 2.556227 2.883048 2.512952 4.794341 4.801077 0.000000 4.586219 2.747240 2.862842 5.083933 8.674338 5.456549 6.474239 6.688260 8.096028 8.152368 2.823525 3.157764 4.359380 5.078930 2.786580 2.218160 1.104369 3.534433 6.119658 5.883245 6.819891 7.840342 7.504141 2.514389 3.466010 4.770952 6.082559 2.254556 3.822928 5.197367 0.000000 5.472509 3.439921 2.719315 6.544098 8.199675 5.962975 6.651385 6.721472 7.804571 8.051286 4.082990 4.245240 5.560582 5.986310 3.304141 2.178395 1.103498 2.870445 6.321517 6.240106 6.762756 7.530717 7.408657 4.099917 4.787089 5.868964 7.065160 2.885778 4.122167 6.674486 1.792038 0.000000 5.575241 2.764375 3.440010 5.836734 8.380354 5.704290 7.039467 6.352630 8.293409 8.821977 3.561338 4.365133 4.884208 5.686396 4.021584 2.169719 1.102584 2.767716 6.397503 5.698850 6.754308 7.760148 7.970673 3.367981 4.929620 4.913183 6.749770 3.783641 5.048905 6.208108 1.781860 1.792711 0.000000 5.530035 2.628556 3.364722 6.215554 6.199626 4.608068 6.008970 4.365260 6.663127 7.805781 4.074806 4.909994 4.878645 5.245191 4.586245 2.166276 2.835942 1.102267 5.081036 4.133027 4.939297 5.825957 6.711169 4.496612 5.859290 4.621916 6.297601 4.935873 5.393785 6.718691 3.816564 3.269450 2.584682 0.000000 5.543628 3.370599 2.661489 6.999445 5.906396 4.991849 5.623848 4.877295 6.059401 6.987407 4.628235 4.916850 5.652412 5.670594 4.064766 2.163440 2.819051 1.102569 5.040351 4.878515 4.960018 5.504762 6.084213 5.157142 5.865888 5.701667 6.745490 4.373785 4.635296 7.280673 3.859114 2.677694 3.092925 1.797276 0.000000 4.556864 2.622296 2.587485 5.964735 4.607552 3.406573 4.379403 3.097852 4.875273 6.081686 3.929335 4.341574 4.520616 4.340479 3.937294 2.160755 3.512734 1.101336 3.510059 3.128982 3.316778 4.109690 4.956290 4.723276 5.422301 4.462467 5.348350 4.623756 4.463604 6.320851 4.360310 3.851515 3.783653 1.791865 1.793151 0.000000 4.224990 3.090880 4.770869 4.122066 5.282542 2.203063 4.596004 2.154246 5.643201 6.879022 3.677319 4.612338 2.921894 2.951045 5.346707 4.221156 5.470253 4.119106 3.271771 1.085441 3.245790 4.668893 5.597381 4.461562 5.506542 2.236815 3.487541 6.183230 5.922518 4.804909 5.828941 6.336679 5.494754 4.060874 5.165619 3.525536 0.000000 2.199408 4.620372 3.713392 5.070610 5.172181 2.772027 1.023881 4.373531 3.345899 2.628781 4.361649 3.373786 4.273002 2.871157 3.490153 4.784311 6.032163 5.336201 2.087958 4.080241 3.358428 3.917567 2.161446 5.370550 4.017446 5.015118 3.132470 4.538299 2.959504 4.725721 6.063834 6.407689 6.872578 6.225562 5.804785 4.733705 4.967984 0.000000 4.569079 6.992284 5.607847 7.413435 5.610836 5.047076 2.597344 6.085865 3.266529 1.016855 6.794018 5.638467 6.738283 5.291432 5.408600 6.891174 8.077260 7.254558 3.962409 6.183916 4.761802 4.534130 2.118117 7.762841 6.100205 7.470348 5.309917 6.309490 4.521705 6.940589 8.147208 8.217159 9.001551 8.240231 7.461236 6.587293 7.182331 2.486363 0.000000 5.820900 7.691890 6.194455 8.669222 4.731745 5.717215 3.277298 6.109088 2.496362 1.017539 7.801518 6.807381 7.791930 6.344653 6.369626 7.425800 8.691846 7.443591 4.398463 6.569801 4.697584 3.936406 2.045162 8.829608 7.439775 8.371143 6.468885 7.286278 5.541116 8.328760 8.964070 8.716907 9.561399 8.422978 7.500220 6.669306 7.641935 3.633257 1.758935 0.000000 C13H17N5O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:17,18,15,20,12,21,13,11,19,22,14,23,16,10,8,7,9,6,4,5,3,1,2/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,15.2,17.2,20.1/rA:40OOOOO1NNN2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s4s11;s1s6s13;s3s12;s2s3;s16;s16;s6s7;s6s8;s8s19;s5s9s21;s7s9s10;s11;s12;s13;s14;s15;s15;s4;s17;s17;s17;s18;s18;s18;s20;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4013799 0.2013582 0.1915791 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= 14878 NPrTT= 76779 LenC2= 13349 LenP2D= 42798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.45D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 256 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1153.55154134979 -1152.60831748408 0.943223865718 -1153.57089037408 -0.962572890002 -1153.98313847554 -0.412248101463 -1153.99850962659 -0.015371151046 -1154.00925822039 -0.010748593803 -1154.01095850521 -0.001700284815 -1154.01129392845 -0.000335423243 -1154.01156140118 -0.000267472730 -1154.01160830600 -0.000046904819 -1154.01162272769 -0.000014421693 -1154.01175420171 -0.000131474017 -1154.01175466480 -0.000000463088 -1154.01175492605 -0.000000261259 -1154.01175518750 -0.000000261442 -1154.01175527381 -0.000000086310 -1154.01175527754 -0.000000003730 -1154.01175527778 -0.000000000245 -1154.01175527794 -0.000000000159 -1154.01175527793 0.000000000012 -1154.01175528 20 1.148934937926e+03 -6.981860944299e+03 2.536807699488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134239. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.04D+02 1.11D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.28D+02 2.50D+00. 120 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 6.63D-01 7.52D-02. 120 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 4.79D-04 1.68D-03. 92 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 8.12D-08 2.05D-05. 10 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 6.62D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.97D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.66D-15 Solved reduced A of dimension 585 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.985 23.221 168.366 10.361 -23.463 177.967 351.914 87.984 317.684 9.702 -85.620 347.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4844.800S 2018-03-21T08:26:53.000+01:00 -18.82242 -18.80741 -18.79397 -18.79245 -18.70309 -14.07802 -14.06357 -14.02817 -13.99456 -13.97217 -10.03703 -10.02717 -10.02429 -10.00422 -10.00337 -9.99804 -9.99036 -9.98320 -9.97618 -9.96173 -9.92291 -9.91405 -9.89159 -1.01391 -0.99004 -0.97379 -0.95766 -0.93659 -0.92711 -0.90568 -0.84691 -0.82829 -0.79838 -0.76867 -0.73246 -0.70678 -0.69360 -0.65965 -0.64706 -0.61047 -0.60115 -0.59818 -0.58196 -0.56566 -0.53959 -0.52680 -0.51964 -0.50574 -0.49742 -0.48910 -0.48223 -0.46084 -0.45770 -0.44364 -0.44207 -0.43416 -0.42894 -0.42242 -0.42150 -0.40000 -0.39633 -0.39084 -0.38187 -0.37713 -0.36486 -0.35718 -0.34891 -0.34524 -0.33703 -0.32431 -0.32232 -0.32098 -0.31481 -0.29710 -0.28416 -0.27738 -0.26814 -0.25238 -0.24237 -0.23764 -0.21808 -0.20770 -0.20676 -0.18707 -0.16949 -0.04115 -0.03213 -0.01646 -0.00167 0.00418 0.02205 0.03190 0.03379 0.04193 0.05483 0.06983 0.07525 0.07839 0.08936 0.09053 0.09695 0.10049 0.10649 0.10802 0.11189 0.11807 0.11996 0.12548 0.13522 0.14163 0.14397 0.14748 0.15512 0.16655 0.16839 0.17069 0.17918 0.18367 0.19062 0.19448 0.20022 0.20294 0.20716 0.22125 0.23078 0.24229 0.24338 0.25079 0.25964 0.26518 0.26772 0.27569 0.28311 0.28577 0.29962 0.30810 0.30883 0.31196 0.31792 0.31979 0.33271 0.33464 0.33873 0.34636 0.35277 0.35582 0.36266 0.36623 0.37641 0.38340 0.38938 0.39833 0.40399 0.40568 0.41964 0.42303 0.42734 0.43369 0.44662 0.45408 0.47042 0.47532 0.48704 0.49012 0.49682 0.51922 0.53390 0.53697 0.54171 0.55099 0.56836 0.57014 0.59242 0.61192 0.62231 0.62476 0.63878 0.65019 0.67324 0.69573 0.70711 0.71637 0.72507 0.73361 0.75152 0.77199 0.79990 0.80949 0.81906 0.82242 0.83600 0.84554 0.85430 0.85901 0.87167 0.88963 0.90143 0.90757 0.91144 0.91798 0.93200 0.93762 0.94921 0.96512 0.98140 0.99521 1.00380 1.00823 1.01801 1.02994 1.04687 1.06246 1.07346 1.08596 1.09077 1.09644 1.10618 1.10972 1.12935 1.13993 1.15387 1.17577 1.18210 1.21084 1.24207 1.25624 1.26394 1.30258 1.31285 1.32738 1.35695 1.43667 1.44802 1.46440 1.51256 1.56556 1.64737 1.71876 1.75696 1.78801 1.84787 22.33817 22.38504 22.42639 22.44030 22.49518 22.49991 22.53794 22.57536 22.58584 22.60025 22.61747 22.64230 22.71001 31.43602 31.48321 31.51037 31.54470 31.57185 41.47882 41.50918 41.52708 41.56800 41.60399 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.295366 -0.276931 -0.228878 -0.421982 -0.217070 -0.197094 -0.429180 -0.036964 -0.060787 -0.622736 -0.136742 -0.073755 -0.166146 -0.184968 -0.371605 0.346067 -0.703774 -0.713083 0.398440 -0.215679 -0.145970 0.015862 0.147485 0.270546 0.231053 0.288279 0.299477 0.208701 0.243455 0.359764 0.216488 0.243359 0.245311 0.217482 0.221800 0.279994 0.264090 0.345687 0.304473 0.350898 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 23 O O O O O N N N N N C C C C C C C C C C C C C -0.295366 -0.276931 -0.228878 -0.062218 -0.217070 -0.197094 -0.083493 -0.036964 -0.060787 0.032635 0.133804 0.157298 0.122132 0.114509 0.080552 0.346067 0.001383 0.006194 0.398440 0.048411 -0.145970 0.015862 0.147485 0.00000 -4.11944981e+00 -2.58420133e+00 2.90224710e+00 2.04985231e+02 2.32208345e+01 1.68366119e+02 1.03605128e+01 -2.34634491e+01 1.77967016e+02 -11.1488 -4.1242 -0.0005 -0.0004 0.0004 8.2342 12.5390 30.5846 50.4259 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6548 30.5614 50.3685 69.7251 101.9678 111.3101 132.1315 143.2257 166.3725 185.0023 198.5942 220.0121 225.3384 235.4095 275.5641 284.2632 288.2057 296.4787 317.6203 324.6207 334.2170 339.7931 369.5273 383.5276 407.0356 432.9926 472.4625 478.3253 501.9992 521.8917 526.2172 534.3706 609.3664 613.0655 629.9052 642.1862 648.3614 650.7881 691.8626 705.5572 730.6208 740.9672 756.6418 761.7625 776.6092 786.0789 813.1591 835.0509 837.1308 902.3155 916.9953 924.1276 928.2538 935.6355 953.4151 977.3892 990.7329 1001.5709 1015.8596 1031.2522 1049.6321 1073.1276 1096.7426 1138.7720 1144.0133 1157.2057 1185.0665 1186.9950 1205.2374 1219.2686 1227.8055 1254.3521 1264.9432 1270.2314 1283.0027 1298.4534 1302.2373 1312.9981 1319.7699 1322.3506 1350.2038 1365.6571 1374.7135 1380.4385 1390.9485 1399.3858 1426.3343 1444.4395 1453.8834 1462.8949 1472.9672 1482.3024 1529.9715 1533.3779 1597.4580 1623.2630 1641.4234 2965.6954 2996.3783 2996.7407 3014.3045 3016.5721 3028.2741 3081.3677 3089.3809 3107.9524 3118.8126 3125.6279 3128.6794 3255.6845 3503.6638 3539.8414 3545.7832 3698.7204 5.5237 6.7271 3.8982 5.8912 5.0805 6.0604 5.5290 1.9706 1.7739 6.8969 2.0063 4.6159 2.1067 2.9306 1.2205 3.2248 4.7428 5.2292 2.8960 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