Gaussian 09 GINC-KIMIK2034 CBGUSER 000277044 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 282.1861999999998 0 1 AuxInfo=1/0/N:20,22,21,19,11,18,16,14,9,15,17,6,12,7,13,10,8,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s6s8;s3s8;s6;s1;s4s7;s10s11;s12s13;s7;s5s6;s12s16;s1;s19;s2;s3;s9;s11;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18658.inp" -scrdir="/scratch/" chk=000277044.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 000277044 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 16 16 16 16 14 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 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 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 12 19 8 21 10 22 13 35 7 17 9 11 17 13 16 9 10 23 14 14 24 15 18 15 25 26 18 27 28 29 20 30 31 32 33 34 36 37 38 39 40 41 1.3652 1.4678 1.3909 1.4553 1.3867 1.4551 1.3584 1.0096 1.4154 1.2972 1.4029 1.4071 1.4806 1.4313 1.4054 1.3984 1.4127 1.0918 1.4019 1.3944 1.0895 1.4043 1.4099 1.396 1.0896 1.088 1.3917 1.0917 1.1012 1.083 1.515 1.1033 1.1033 1.0958 1.0997 1.0997 1.0934 1.0957 1.0951 1.0933 1.0963 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 10 13 7 9 9 11 5 5 13 2 2 9 6 6 8 3 3 8 6 6 14 1 1 15 4 4 7 10 10 11 12 12 13 7 7 18 5 5 6 12 12 16 1 1 1 20 20 30 19 19 19 32 32 33 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 4 5 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 21 22 35 17 11 17 17 13 16 16 9 10 10 8 23 23 8 14 14 14 24 24 15 18 18 7 15 15 11 25 25 13 26 26 18 27 27 6 28 28 16 29 29 20 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 118.6593 113.5287 114.4505 111.4912 123.0935 119.9731 121.3292 118.6977 114.4354 127.5157 118.0464 116.8908 122.6487 120.318 119.5596 120.9344 119.506 123.6145 116.3114 119.9053 120.5864 120.0827 119.3309 112.9864 125.0797 121.9339 122.2842 116.0616 121.654 119.6366 119.1088 121.2546 118.0106 121.0141 120.9752 121.4684 119.3772 119.1542 119.3618 126.0816 114.5556 118.8866 121.341 119.7723 102.8944 108.2902 108.2874 112.9624 112.9605 110.9407 111.4502 111.2976 111.3008 108.1087 108.1122 106.3574 109.2679 110.6173 102.1755 111.3276 111.3104 111.7701 108.9104 111.0374 102.1451 111.2384 111.4146 111.7278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 12 21 21 8 8 8 22 22 10 10 10 35 35 17 17 7 7 11 11 17 17 9 9 17 17 9 9 11 11 5 5 16 16 5 5 13 13 2 2 10 10 2 2 9 9 3 3 8 8 6 6 24 24 1 1 18 18 1 1 15 15 4 4 7 7 7 7 27 27 1 1 1 30 30 30 31 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 19 12 12 19 19 19 8 8 21 21 21 10 10 22 22 22 13 13 7 7 17 17 9 9 9 9 11 11 11 11 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 15 18 20 30 31 9 10 36 37 38 8 14 39 40 41 7 15 13 16 6 28 8 23 8 23 14 24 14 24 5 28 5 28 4 15 4 15 18 27 18 27 6 23 6 23 3 14 3 14 11 25 11 25 10 25 10 25 13 26 13 26 16 29 16 29 12 26 12 26 12 29 12 29 32 33 34 32 33 34 32 33 34 -179.9477 0.0411 179.9884 -60.1979 60.1781 -115.9032 68.4278 67.1091 -55.7899 -174.9043 60.9173 -123.8204 70.2539 -52.5676 -171.8088 -0.3681 179.7935 -176.3284 4.2626 -179.9503 0.4423 -0.603 179.28 179.3875 -0.7295 1.1368 -178.8876 -178.8539 1.1217 27.2622 -153.0867 -152.7472 26.9039 0.5575 -179.6131 -179.9738 -0.1443 179.4624 -0.3847 0.0722 -179.775 -176.498 3.6173 -0.7223 179.3931 -7.842 177.0576 176.6329 1.5326 -176.449 3.4916 -1.0002 178.9404 -0.3257 179.735 179.6984 -0.2409 179.9725 0.0218 -0.0167 -179.9674 179.9597 -0.11 -0.0524 179.8779 179.9559 -0.0934 0.1164 -179.9328 0.0227 -179.9087 179.8701 -0.0613 179.9946 -59.2349 59.2176 63.4656 -175.7639 -57.3114 -63.4805 57.29 175.7425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 11122 LenP2D= 34821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.02D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00563 0.00655 0.00799 0.00965 0.01016 0.01719 0.01762 0.01799 0.01850 0.01936 0.01982 0.02000 0.02003 0.02017 0.02034 0.02049 0.02061 0.02069 0.02080 0.02091 0.02098 0.02104 0.02115 0.02123 0.02126 0.02151 0.02971 0.03530 0.04327 0.05474 0.05676 0.05783 0.05825 0.10042 0.10141 0.10581 0.10689 0.11074 0.13469 0.15122 0.15897 0.15971 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16045 0.16080 0.16131 0.16151 0.16884 0.18116 0.21452 0.22152 0.22378 0.22662 0.23412 0.23718 0.24038 0.24428 0.24573 0.24738 0.24977 0.24997 0.25087 0.25311 0.26473 0.29189 0.31169 0.31389 0.32693 0.33288 0.33323 0.33536 0.33720 0.33788 0.33921 0.34172 0.34230 0.34235 0.34270 0.34355 0.34423 0.34618 0.34768 0.34869 0.34873 0.35029 0.35259 0.35953 0.36595 0.37700 0.39050 0.40986 0.41525 0.41663 0.42535 0.43168 0.44707 0.44933 0.45166 0.45617 0.45886 0.46159 0.46525 0.46849 0.47709 0.49058 0.51860 0.53176 0.56547 0.68426 RFO step: Lambda=-1.57065951D-07. 1 2 3 0.00207230 0.00000156 0.00000000 0.00000100 0.00000012 0.00000012 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 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 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 2.64507 2.79269 2.67567 2.80103 2.66177 2.80520 2.61479 1.91391 2.66754 2.48301 2.68966 2.69147 2.77044 2.72283 2.67825 2.65149 2.70537 2.06661 2.66961 2.66016 2.07259 2.67334 2.69505 2.65126 2.06813 2.06368 2.66035 2.07136 2.09454 2.06560 2.88392 2.09625 2.09620 2.08860 2.08484 2.08482 2.09063 2.08920 2.07954 2.09026 2.08587 2.07925 2.06371 1.99373 2.01815 1.81249 2.18034 2.07032 2.13159 2.08119 1.96377 2.25383 2.06559 2.06770 2.11992 2.09509 2.10941 2.09651 2.07717 2.14105 2.05912 2.08185 2.10710 2.08635 2.08964 2.00787 2.16368 2.11164 2.05248 2.11176 2.11894 2.10126 2.06043 2.12139 2.07500 2.09854 2.10964 2.11149 2.09868 2.07302 2.14672 2.12741 2.00905 2.08371 2.11290 2.08658 1.86213 1.90917 1.90888 1.94293 1.94277 1.89744 1.92109 1.93127 1.93151 1.89417 1.89436 1.89046 1.92043 1.93907 1.84000 1.91621 1.91822 1.92875 1.91461 1.93870 1.83647 1.91787 1.91931 1.93547 -3.13953 0.00144 -3.13933 -1.03574 1.04061 -1.99076 1.18379 1.10013 -1.02571 -3.11554 1.04479 -2.14908 1.14862 -0.97514 -3.07069 -0.00449 3.13732 -3.13228 0.01059 3.14124 0.00212 -0.01129 3.11553 -3.13888 -0.01207 0.03018 -3.12620 -3.12500 0.00181 -0.00912 3.13015 -3.13663 0.00264 -0.00098 3.14040 3.13949 -0.00232 -3.14152 0.00115 0.00141 -3.13910 -3.14040 0.01581 -0.03129 3.12492 -0.03116 -3.11981 -3.13928 0.05526 -3.12779 0.02926 -0.03665 3.12039 -0.00604 3.11955 -3.13282 -0.00723 -3.14141 0.00101 0.00078 -3.13998 3.14059 -0.00222 -0.00166 3.13871 -3.14058 0.00017 0.00123 -3.14120 0.00052 -3.13987 3.14105 0.00066 -3.14000 -1.04644 1.04925 1.06138 -3.12826 -1.03256 -1.05862 1.03493 3.13063 0.00007 -0.00002 0.00007 0.00000 -0.00002 -0.00005 0.00003 0.00011 -0.00002 0.00005 0.00002 -0.00003 -0.00005 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 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-0.00010 -0.00019 0.00002 0.00038 0.00013 0.00049 -0.00006 0.00003 -0.00012 -0.00003 0.00006 -0.00029 0.00025 -0.00011 -0.00035 -0.00037 -0.00025 -0.00037 -0.00040 -0.00028 -0.00035 -0.00037 -0.00026 2.64528 2.79270 2.67592 2.80102 2.66172 2.80504 2.61498 1.91416 2.66748 2.48308 2.68973 2.69141 2.77025 2.72279 2.67828 2.65137 2.70535 2.06660 2.66960 2.66008 2.07255 2.67325 2.69503 2.65120 2.06811 2.06367 2.66030 2.07133 2.09451 2.06554 2.88392 2.09625 2.09619 2.08862 2.08478 2.08476 2.09058 2.08916 2.07954 2.09022 2.08582 2.07924 2.06382 1.99335 2.01836 1.81196 2.18025 2.07029 2.13163 2.08118 1.96393 2.25379 2.06547 2.06770 2.11992 2.09509 2.10944 2.09639 2.07727 2.14127 2.05890 2.08184 2.10710 2.08632 2.08968 2.00775 2.16379 2.11165 2.05246 2.11167 2.11905 2.10129 2.06027 2.12151 2.07496 2.09864 2.10958 2.11153 2.09868 2.07298 2.14688 2.12724 2.00907 2.08371 2.11287 2.08660 1.86215 1.90922 1.90888 1.94284 1.94275 1.89748 1.92103 1.93131 1.93148 1.89416 1.89433 1.89055 1.92038 1.93912 1.84009 1.91634 1.91818 1.92857 1.91458 1.93878 1.83652 1.91792 1.91925 1.93538 -3.13943 0.00164 -3.13960 -1.03607 1.04036 -1.99011 1.18445 1.10165 -1.02436 -3.11405 1.04410 -2.15002 1.15041 -0.97344 -3.06896 -0.00405 3.13770 -3.13411 0.00792 3.14086 0.00167 -0.01116 3.11577 -3.13857 -0.01165 0.02999 -3.12633 -3.12537 0.00150 -0.00837 3.13097 -3.13570 0.00364 -0.00147 3.13996 3.13973 -0.00201 -3.14091 0.00157 0.00114 -3.13956 -3.14029 0.01581 -0.03118 3.12492 -0.03170 -3.12010 -3.13981 0.05497 -3.12734 0.02960 -0.03643 3.12051 -0.00602 3.11967 -3.13286 -0.00717 -3.14141 0.00092 0.00068 -3.14017 3.14062 -0.00184 -0.00153 3.13920 -3.14065 0.00020 0.00111 -3.14123 0.00058 -3.14016 3.14129 0.00056 -3.14034 -1.04682 1.04899 1.06100 -3.12866 -1.03284 -1.05897 1.03456 3.13037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000021 0.008107 0.002072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.450684e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 12 19 8 21 10 22 13 35 7 17 9 11 17 13 16 9 10 23 14 14 24 15 18 15 25 26 18 27 28 29 20 30 31 32 33 34 36 37 38 39 40 41 1.3997 1.4778 1.4159 1.4822 1.4086 1.4844 1.3837 1.0128 1.4116 1.3139 1.4233 1.4243 1.4661 1.4409 1.4173 1.4031 1.4316 1.0936 1.4127 1.4077 1.0968 1.4147 1.4262 1.403 1.0944 1.0921 1.4078 1.0961 1.1084 1.0931 1.5261 1.1093 1.1093 1.1052 1.1033 1.1032 1.1063 1.1056 1.1004 1.1061 1.1038 1.1003 -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 = 0.0|-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 = -0.0001|-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 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 12 8 10 13 7 9 9 11 5 5 13 2 2 9 6 6 8 3 3 8 6 6 14 1 1 15 4 4 7 10 10 11 12 12 13 7 7 18 5 5 6 12 12 16 1 1 1 20 20 30 19 19 19 32 32 33 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 4 5 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 21 22 35 17 11 17 17 13 16 16 9 10 10 8 23 23 8 14 14 14 24 24 15 18 18 7 15 15 11 25 25 13 26 26 18 27 27 6 28 28 16 29 29 20 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 118.2421 114.2322 115.6317 103.8483 124.9241 118.6205 122.1311 119.2436 112.5157 129.135 118.3493 118.4707 121.4625 120.0399 120.8605 120.1211 119.013 122.673 117.9788 119.2814 120.7277 119.5393 119.7276 115.0422 123.9695 120.9882 117.5987 120.995 121.4062 120.3933 118.0537 121.5469 118.889 120.2375 120.8735 120.9794 120.2454 118.7751 122.9982 121.8916 115.1101 119.3876 121.06 119.5523 106.6923 109.3873 109.3709 111.3217 111.3126 108.7153 110.0702 110.6538 110.6675 108.5278 108.5387 108.3155 110.0328 111.1007 105.424 109.7905 109.9061 110.5093 109.6993 111.079 105.222 109.886 109.9682 110.8943 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 12 21 21 8 8 8 22 22 10 10 10 35 35 17 17 7 7 11 11 17 17 9 9 17 17 9 9 11 11 5 5 16 16 5 5 13 13 2 2 10 10 2 2 9 9 3 3 8 8 6 6 24 24 1 1 18 18 1 1 15 15 4 4 7 7 7 7 27 27 1 1 1 30 30 30 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 12 12 19 19 19 8 8 21 21 21 10 10 22 22 22 13 13 7 7 17 17 9 9 9 9 11 11 11 11 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 15 18 20 30 31 9 10 36 37 38 8 14 39 40 41 7 15 13 16 6 28 8 23 8 23 14 24 14 24 5 28 5 28 4 15 4 15 18 27 18 27 6 23 6 23 3 14 3 14 11 25 11 25 10 25 10 25 13 26 13 26 16 29 16 29 12 26 12 26 12 29 12 29 32 33 34 32 33 34 32 33 -179.8817 0.0827 -179.8704 -59.3434 59.6226 -114.0622 67.8264 63.0331 -58.7691 -178.507 59.8623 -123.1335 65.8109 -55.8714 -175.9377 -0.257 179.755 -179.4663 0.6069 179.9798 0.1214 -0.6467 178.5065 -179.8445 -0.6914 1.729 -179.1179 -179.0495 0.1036 -0.5227 179.3445 -179.7158 0.1515 -0.0562 179.9318 179.8793 -0.1327 -179.9958 0.0658 0.081 -179.8574 -179.9317 0.9059 -1.7927 179.0449 -1.7851 -178.7519 -179.8673 3.1659 -179.209 1.6763 -2.1001 178.7853 -0.346 178.7371 -179.4975 -0.4144 -179.9897 0.058 0.0447 -179.9076 179.9427 -0.1274 -0.0949 179.835 -179.9421 0.0099 0.0703 -179.9777 0.0296 -179.9014 179.9688 0.0378 -179.9085 -59.9569 60.1176 60.8124 -179.2359 -59.1615 -60.6544 59.2972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:20,22,21,19,11,18,16,14,9,15,17,6,12,7,13,10,8,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s6s8;s3s8;s6;s1;s4s7;s10s11;s12s13;s7;s5s6;s12s16;s1;s19;s2;s3;s9;s11;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.51678 0.25411 -0.3694 2.9948 0.6649 3.0899 -95.4016 -120.0900 -134.0852 17.8353 0.1658 2.4436 21.1240 -3.5644 -17.5596 17.8353 0.1658 2.4436 47.6551 -26.9261 -3.5167 -23.6245 21.5127 50.5504 -0.8732 -15.0757 -7.4329 -8.5173 -13174.0057 -1304.8831 -287.3151 509.5946 -161.3904 -37.7710 -16.6109 29.2300 1.8096 -2639.0773 -2690.7011 -282.1002 83.9040 54.8124 -43.7135 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 0 282.1861999999998 AuxInfo=1/0/N:20,22,21,19,11,18,16,14,9,15,17,6,12,7,13,10,8,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s6s8;s3s8;s6;s1;s4s7;s10s11;s12s13;s7;s5s6;s12s16;s1;s19;s2;s3;s9;s11;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.603937 0.000000 12.190074 2.931351 0.000000 4.799515 6.142933 8.303519 0.000000 5.630039 5.209075 6.561493 2.623594 0.000000 7.996392 3.737543 4.257932 4.748579 2.444170 0.000000 4.234679 6.575351 7.957787 2.416182 1.411601 3.771854 0.000000 9.931579 1.415902 2.492136 5.833130 4.342027 2.458314 5.752278 0.000000 8.531799 2.422316 3.760202 4.569024 2.940479 1.423308 4.349819 1.403110 0.000000 10.791803 2.484005 1.408550 7.024071 5.167590 2.850183 6.557661 1.431618 2.455481 0.000000 9.042884 4.241258 3.715165 6.145751 3.711790 1.424267 4.910340 2.825671 2.448754 2.447359 0.000000 1.399711 9.271961 10.794710 3.703195 4.237993 6.596684 2.837281 8.555299 7.153289 9.394925 7.653943 0.000000 3.666279 6.961983 8.770955 1.383689 2.372006 4.800445 1.440859 6.397444 5.025335 7.411049 6.081620 2.426394 0.000000 10.378874 3.760482 2.418013 7.141421 4.901849 2.461508 6.191599 2.454302 2.825832 1.412697 1.407696 8.982942 7.261945 0.000000 2.374195 8.347072 10.165087 2.425357 3.689840 6.133994 2.480174 7.800201 6.425519 8.797693 7.357968 1.414669 1.402986 8.589933 0.000000 3.755619 7.742243 8.781341 3.702394 2.554731 4.524133 1.417270 6.772033 5.398828 7.374057 5.384427 2.446689 2.454400 6.764435 2.845382 0.000000 6.588741 4.950829 5.723018 3.922238 1.313950 1.466051 2.417180 3.811201 2.528777 4.315790 2.493584 5.191907 3.629657 3.791325 4.869848 3.058434 0.000000 2.494775 9.014046 10.176090 4.209881 3.807471 5.918518 2.458567 8.113563 6.724051 8.767823 6.789283 1.426161 2.826752 8.171820 2.472395 1.407795 4.455449 0.000000 1.477829 11.694675 13.043622 6.135435 6.561415 8.792120 5.152790 10.903360 9.501754 11.635328 9.687249 2.469984 4.894984 11.069848 3.735396 4.305417 7.336255 2.898337 0.000000 2.410098 12.996204 14.476247 7.192042 7.945536 10.239152 6.534788 12.278158 10.875207 13.070166 11.178639 3.729760 6.075123 12.552434 4.771889 5.794854 8.794601 4.395041 1.526104 0.000000 11.460148 1.482240 3.169161 6.983826 6.154298 4.675642 7.493033 2.434046 3.458430 3.123039 5.039532 10.146041 7.840362 4.407850 9.202131 8.651899 5.889213 9.909259 12.561318 13.845182 0.000000 12.823373 3.063794 1.484446 8.748171 7.243820 5.101659 8.638473 3.097795 4.405103 2.448794 4.735198 11.444151 9.335069 3.540601 10.728158 9.544399 6.531891 10.914107 13.739818 15.139841 3.498617 0.000000 7.984339 2.624430 4.644378 3.683491 2.655285 2.187238 3.974511 2.157111 1.093605 3.441543 3.444982 6.647725 4.359250 3.919342 5.755307 5.209968 2.767703 6.428140 9.072613 10.373049 3.639321 5.126898 0.000000 8.917750 5.337947 4.588358 6.597167 4.013419 2.184424 4.992662 3.922407 3.443974 3.438333 1.096765 7.563747 6.305176 2.171562 7.472347 5.171511 2.700820 6.537071 9.403254 10.920075 6.101917 5.632553 4.355301 0.000000 11.223434 4.635184 2.603305 8.191131 5.867964 3.461993 7.097658 3.436253 3.919916 2.155845 2.188926 9.837804 8.239390 1.094407 9.536652 7.536176 4.680509 8.933134 11.825295 13.328066 5.140840 3.734404 5.013323 2.524233 0.000000 2.577618 8.823102 10.855296 2.687459 4.547622 6.970423 3.473200 8.426908 7.095236 9.521488 8.256584 2.179414 2.175630 9.431223 1.092055 3.937410 5.794669 3.460624 4.053115 4.778801 9.638712 11.347427 6.309650 8.447828 10.414546 0.000000 4.648149 7.796030 8.462441 4.596152 2.864147 4.280578 2.185207 6.681079 5.382744 7.075589 4.876312 3.435066 3.456518 6.283211 3.941402 1.096117 2.870484 2.160783 4.949373 6.473162 8.699807 9.299353 5.416443 4.470219 6.939948 5.033389 0.000000 6.543108 5.885156 6.245807 4.699763 2.119859 2.181040 2.716279 4.639102 3.483341 4.873752 2.643031 5.188386 4.115875 4.048702 5.168512 2.805141 1.108382 4.190055 7.078301 8.584381 6.784411 7.135806 3.855189 2.375842 4.747548 6.187320 2.236297 0.000000 2.781280 9.908364 10.866161 5.302853 4.711097 6.626728 3.443062 8.927667 7.561907 9.465569 7.338753 2.199388 3.919815 8.743091 3.465366 2.166710 5.166363 1.093068 2.585827 4.102219 10.800074 11.649098 7.362751 6.937195 9.414511 4.367695 2.474578 4.695891 0.000000 2.121996 11.686221 12.896952 6.371647 6.529842 8.651936 5.157019 10.831316 9.442310 11.493059 9.465245 2.755302 5.085415 10.857366 4.071032 4.181639 7.196344 2.837632 1.109289 2.188744 12.469137 13.699202 9.085098 9.116475 11.568651 4.522883 4.693775 6.848725 2.338634 0.000000 2.121767 11.690741 12.898233 6.371153 6.533411 8.658764 5.160400 10.837171 9.447803 11.494177 9.476202 2.756999 5.086225 10.864202 4.070818 4.186488 7.203769 2.842369 1.109262 2.188609 12.650728 13.549569 9.091960 9.131425 11.574774 4.520600 4.699325 6.860510 2.344138 1.802951 0.000000 3.383611 13.858106 15.198377 8.181878 8.731008 10.942643 7.322629 13.072823 11.671419 13.789827 11.793078 4.601469 7.005390 13.185976 5.756720 6.432568 9.481769 5.027523 2.169842 1.105240 14.713244 15.897871 11.234642 11.446484 13.905824 5.845900 6.976717 9.163300 4.515290 2.535643 2.534474 0.000000 2.660938 13.126654 14.715568 7.224106 8.182008 10.517454 6.790445 12.472524 11.076592 13.317300 11.512165 3.995714 6.201948 12.864262 4.863684 6.174369 9.097348 4.817055 2.175752 1.103252 14.041286 15.280657 10.520379 11.309405 13.670986 4.724194 6.917684 8.960857 4.649356 3.105285 2.533629 1.792668 0.000000 2.662472 13.124067 14.715522 7.226251 8.180329 10.512863 6.789014 12.468707 11.073164 13.317396 11.504006 3.995749 6.202790 12.859381 4.865492 6.171827 9.092439 4.814910 2.175915 1.103240 13.880644 15.413601 10.515880 11.298020 13.666571 4.728319 6.914387 8.952575 4.646731 2.533125 3.105302 1.792781 1.788652 0.000000 5.548859 5.185375 7.291100 1.012796 1.955275 3.813029 2.312334 4.823577 3.557617 6.012857 5.228342 4.325386 1.900317 6.165441 3.208506 3.723870 3.161807 4.538327 6.794841 7.958743 6.065716 7.754183 2.679352 5.763182 7.226840 3.644033 4.435016 4.072992 5.607264 6.948247 6.947554 8.902972 8.038771 8.040949 0.000000 10.922757 2.131768 3.838661 6.537784 5.793227 4.546341 7.064082 2.737761 3.408833 3.537306 5.030747 9.634091 7.371199 4.615018 8.696093 8.216090 5.611753 9.429486 12.023026 13.284500 1.106315 4.443774 3.470663 6.040220 5.403618 9.120474 8.305043 6.505847 10.321990 11.873198 12.192553 14.152715 13.536246 13.253067 5.662242 0.000000 12.202931 2.144570 2.503434 7.871859 6.760903 4.968489 8.133599 2.721829 3.947540 2.867216 5.019472 10.859931 8.624919 4.132952 10.003404 9.194824 6.299921 10.504244 13.233780 14.565280 1.105556 2.982443 4.377917 6.031147 4.664197 10.511377 9.121186 7.080100 11.334978 13.087601 13.285357 15.391823 14.803157 14.628688 6.920789 1.809537 0.000000 12.032300 2.067761 3.961258 7.398511 6.893932 5.608240 8.192761 3.328924 4.297107 4.077727 6.057491 10.756726 8.387639 5.420085 9.717834 9.424854 6.763539 10.634003 13.203273 14.432753 1.100443 3.942839 4.289061 7.135509 6.136137 10.052765 9.555607 7.713875 11.569531 13.168279 13.317385 15.341772 14.572766 14.439265 6.540171 1.806635 1.812657 0.000000 12.761640 3.704757 2.129328 8.880694 7.267759 5.137058 8.618915 3.507410 4.626747 2.774463 4.679244 11.389655 9.377435 3.558948 10.744488 9.442812 6.501185 10.803847 13.621898 15.032760 4.424826 1.106116 5.389231 5.473766 3.656224 11.400908 9.146276 7.018502 11.492128 13.621734 13.344717 15.757543 15.138871 15.382764 7.901179 5.333434 4.015916 4.881540 0.000000 12.469473 2.348483 2.144888 8.179560 6.969698 5.068779 8.357209 2.820804 4.113434 2.722073 5.012584 11.114145 8.899761 4.012038 10.287353 9.384951 6.443420 10.714704 13.475204 14.826224 2.901086 1.103794 4.632030 6.009662 4.453038 10.821508 9.266524 7.186961 11.523735 13.491513 13.329694 15.637438 14.918069 15.062976 7.211830 3.937304 2.685188 3.149640 1.808990 0.000000 13.884073 3.875357 2.066859 9.767473 8.285860 6.104562 9.687573 4.056837 5.412040 3.332680 5.645876 12.502270 10.380982 4.354867 11.778624 10.586805 7.553518 11.964020 14.799632 16.203546 3.968491 1.100291 6.122063 6.494783 4.357176 12.387272 10.318574 8.129465 12.689770 14.734217 14.621040 16.959583 16.358958 16.460547 8.773360 4.937535 3.248080 4.273568 1.807035 1.815293 0.000000 0.9577908 0.0815280 0.0762424 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 11048 LenP2D= 34528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.21D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.17711296437 -1013.29473607115 -0.117623106773 -1013.47197996434 -0.177243893196 -1013.48593119796 -0.013951233613 -1013.49437202542 -0.008440827461 -1013.49531308800 -0.000941062583 -1013.49534849854 -0.000035410540 -1013.49535396772 -0.000005469179 -1013.49541730466 -0.000063336943 -1013.49541708336 0.000000221302 -1013.49541760338 -0.000000520025 -1013.49541769871 -0.000000095331 -1013.49541771677 -0.000000018058 -1013.49541771740 -0.000000000632 -1013.49541771751 -0.000000000103 -1013.49541771753 -0.000000000020 -1013.49541772 16 1.009603003878e+03 -5.654206278491e+03 1.987082418090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45329694e-01 1.17824437e+00 2.61597324e-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 41 8 8 8 8 7 6 6 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 1 1 1 1 1 0.016075101 -0.002469583 0.000093239 -0.001422820 -0.002315395 0.010021669 -0.003815315 -0.001421670 -0.008427828 -0.026662288 -0.020101059 -0.004663047 0.017180686 -0.009053036 0.000855098 0.019838817 0.007246184 0.001067840 -0.007141424 -0.007434197 -0.000339755 0.011145394 0.002463715 0.006058980 -0.001449735 -0.003409015 -0.000062079 0.002753878 0.007070046 -0.008544184 0.000308419 0.008752218 0.000579537 -0.006859126 -0.009406824 -0.002220885 0.006510200 0.005312743 0.001086952 0.000864957 0.003001495 -0.003027903 -0.004133222 0.005437550 0.001050397 -0.006527159 0.006435466 0.000712593 -0.024594499 -0.000170484 -0.001826949 0.003299447 0.004284540 0.000783518 -0.000131290 -0.009919196 -0.001949138 0.009017000 0.000957972 0.000469898 -0.004618484 -0.007193744 0.007107655 -0.010695022 -0.003162808 -0.003629885 0.000549976 -0.000169263 0.000886343 0.003169437 0.003846090 -0.000510822 -0.003134309 0.001018527 -0.001010669 0.001133922 -0.001511310 -0.000251078 -0.000495249 0.002917935 0.000847334 0.005325191 0.002903420 -0.002207659 0.003988892 0.005554818 0.001300612 0.002113508 0.004967527 -0.000013747 0.001994349 0.004558697 0.001986950 0.004365543 0.004649613 0.001052181 -0.001700963 -0.000429468 0.003498123 -0.001474500 0.000965993 -0.003508774 0.010856311 0.006312567 0.001465430 0.002630623 -0.004121508 -0.007313932 -0.004929751 0.000263134 -0.005093761 -0.004671512 -0.006538143 -0.005338058 -0.001755883 0.004398025 0.007564351 -0.000326986 -0.003135154 0.004617695 -0.006582114 -0.001356418 0.006833761 0.026662288 0.006513849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.51158638797 -1013.51166215736 -0.000075769389 -1013.51179897867 -0.000136821303 -1013.51179793181 0.000001046853 -1013.51179951835 -0.000001586533 -1013.51179959196 -0.000000073618 -1013.51179963778 -0.000000045812 -1013.51179964394 -0.000000006165 -1013.51179964400 -0.000000000055 -1013.51179964408 -0.000000000081 -1013.51179964412 -0.000000000043 -1013.51179964 11 1.008662759652e+03 -5.619048650019e+03 1.970007932762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792028 -18.789875 -18.784925 -18.772342 -14.010300 -9.970389 -9.968835 -9.967351 -9.962774 -9.958870 -9.947040 -9.944886 -9.944405 -9.933890 -9.924365 -9.917573 -9.915265 -9.915064 -9.911889 -9.907169 -9.896759 -9.895070 -0.970459 -0.968295 -0.961320 -0.949950 -0.857001 -0.786236 -0.768918 -0.712857 -0.699690 -0.690683 -0.676195 -0.661909 -0.636986 -0.624855 -0.594082 -0.578426 -0.564424 -0.546450 -0.532541 -0.511722 -0.493609 -0.477224 -0.468863 -0.459912 -0.444887 -0.434935 -0.431973 -0.421204 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2.880154 2.799569 2.964660 3.033830 3.810525 5.400254 5.256565 5.294811 5.351171 57.409467 57.408931 57.404740 57.392620 57.409442 57.395931 57.406237 57.407669 57.404926 57.400267 57.382850 57.396803 57.392791 57.399717 57.398832 57.382654 57.383488 80.067481 105.844418 105.843087 105.840307 105.841920 1.008662759652D+03 PT3524.400S 2018-03-21T01:19:58.000+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 37 38 39 40 41 O O O O N C C 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 H H H H H -0.245294 -0.295623 -0.282709 -0.418025 -0.102090 0.471279 0.110133 0.216636 -0.514303 0.189031 -0.395105 0.388153 0.184523 -0.349520 -0.516957 -0.276332 -0.377074 -0.403265 -0.247459 -0.696260 -0.537462 -0.541701 0.278522 0.236767 0.256104 0.280011 0.228357 0.208334 0.248465 0.211722 0.211914 0.208304 0.235991 0.235909 0.373252 0.227801 0.250617 0.231217 0.226192 0.260836 0.229111 0.00000 -9.97039 -9.96883 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22.60599 22.62481 22.64533 22.68142 22.70711 22.72083 22.77513 22.78523 31.55760 41.54099 41.54406 41.55909 41.57125 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 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0.77064 0.04669 0.10792 0.24115 1.17438 0.81403 0.76404 0.55497 0.91453 0.91510 0.75777 0.04719 0.23839 0.22197 1.17428 0.81413 0.74150 0.54237 0.91591 0.90711 0.82274 0.04701 0.12168 0.28725 1.17442 0.81421 0.74800 0.60888 0.82865 0.79076 0.96048 0.04653 0.09629 0.17568 1.17422 0.81433 0.72511 0.69156 0.86263 0.91947 0.93749 0.12587 0.19737 0.23684 1.17438 0.81432 0.74665 0.69646 0.90170 0.93285 0.79094 0.17149 0.18094 0.11933 1.17438 0.81432 0.74713 0.69904 0.91203 0.94716 0.76701 0.17653 0.18575 0.10655 0.50876 0.22061 0.51481 0.25674 0.51113 0.23637 0.50708 0.21965 0.51621 0.25663 0.51688 0.27782 0.51624 0.24075 0.51474 0.27628 0.51473 0.27607 0.50758 0.28572 0.50826 0.25812 0.50828 0.25824 0.45651 0.17293 0.51241 0.26065 0.51039 0.24165 0.51383 0.25292 0.51254 0.26200 0.50879 0.23049 0.51388 0.25491 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 41 O O O O N C C 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 H H H H H -0.259710 -0.305301 -0.292895 -0.415515 -0.147600 0.514169 0.153161 0.232420 -0.513600 0.190258 -0.387719 0.381225 0.161807 -0.347381 -0.495252 -0.292365 -0.402372 -0.373979 -0.243917 -0.684874 -0.529046 -0.529889 0.270629 0.228448 0.252505 0.273274 0.227159 0.205303 0.243017 0.208978 0.209197 0.206700 0.233618 0.233478 0.370558 0.226935 0.247952 0.233247 0.225453 0.260716 0.231209 0.00000 -2.62899311e-01 1.45695061e+00 -2.80502420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6682 3.7032 -0.7130 3.8300 -92.3810 -122.9217 -132.5829 19.3611 -4.7074 3.1113 23.5809 -6.9599 -16.6210 19.3611 -4.7074 3.1113 52.2050 -11.6848 -23.4141 -17.4282 18.8186 19.4663 -15.0096 -18.2456 -22.8728 -18.5324 -13397.4722 -1323.5622 -291.0002 657.6203 -391.1605 -70.9756 28.4587 -57.6479 36.3420 -2718.8060 -2690.2600 -290.8936 105.6207 23.1661 -32.4546 0 -1013.5117996 4.904E-9 3.623E-5 17.5317959,-5.1744911,-12.3573048,14.3945176,-3.4998706,2.3131922 C01 [X(C17H19N1O4)] -0.2628993 1.4569506 -0.2805024 @ 0.000070474 -0.000003211 0.000000603 -0.000009746 -0.000082947 0.000052371 0.000005607 0.000020193 0.000041747 0.000113010 -0.000147247 0.000024770 0.000052536 -0.000012384 -0.000019138 0.000055632 0.000040321 0.000007334 -0.000061011 -0.000009630 0.000024959 0.000060579 0.000096521 -0.000042066 -0.000084577 -0.000042790 -0.000007664 -0.000004784 -0.000028133 0.000007566 -0.000010168 -0.000020313 -0.000006569 -0.000120440 0.000052958 -0.000008643 0.000050755 0.000091146 -0.000018446 0.000018974 0.000005603 0.000003774 0.000015772 -0.000028556 0.000003052 0.000017427 -0.000013830 -0.000007556 -0.000092512 0.000042313 -0.000026136 0.000005609 -0.000002899 0.000008505 -0.000011769 -0.000004026 0.000000182 -0.000000297 -0.000020351 0.000008697 0.000007858 0.000038587 -0.000053843 0.000040372 0.000010434 -0.000028724 0.000007798 0.000016225 0.000005270 0.000000131 -0.000013385 0.000006373 -0.000004321 -0.000016281 0.000005212 -0.000008575 0.000007462 -0.000001884 0.000006364 -0.000008502 0.000003414 0.000002004 -0.000014558 0.000015048 -0.000013985 -0.000023450 -0.000003610 0.000008355 -0.000003255 0.000000784 0.000001241 -0.000009686 0.000000639 0.000002513 -0.000002909 -0.000002849 0.000000653 0.000014309 -0.000016208 -0.000003582 0.000015056 0.000011335 -0.000086867 0.000088882 -0.000010052 -0.000006034 -0.000008264 0.000033460 0.000008571 -0.000020704 0.000015375 -0.000011341 0.000004840 -0.000001980 -0.000013475 -0.000002238 -0.000023164 -0.000012682 0.000010782 -0.000006710 0.000003930 -0.000016083 0.000004773 282.1861999999998 AuxInfo=1/0/N:20,22,21,19,11,18,16,14,9,15,17,6,12,7,13,10,8,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s6s8;s3s8;s6;s1;s4s7;s10s11;s12s13;s7;s5s6;s12s16;s1;s19;s2;s3;s9;s11;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000277044 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:20,22,21,19,11,18,16,14,9,15,17,6,12,7,13,10,8,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s6s8;s3s8;s6;s1;s4s7;s10s11;s12s13;s7;s5s6;s12s16;s1;s19;s2;s3;s9;s11;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19477.inp" -scrdir="/scratch/" chk=000277044-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 000277044 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 16 16 16 16 14 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 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 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| 0.000153 0.000042 0.079083 0.027024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.489035e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.8661577173 258 604 258 80 80 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 41 41 41 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 0 282.1861999999998 AuxInfo=1/0/N:20,22,21,19,11,18,16,14,9,15,17,6,12,7,13,10,8,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s6s8;s3s8;s6;s1;s4s7;s10s11;s12s13;s7;s5s6;s12s16;s1;s19;s2;s3;s9;s11;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.603937 0.000000 12.190074 2.931351 0.000000 4.799515 6.142933 8.303519 0.000000 5.630040 5.209074 6.561492 2.623595 0.000000 7.996392 3.737542 4.257932 4.748579 2.444170 0.000000 4.234679 6.575351 7.957787 2.416183 1.411601 3.771854 0.000000 9.931579 1.415901 2.492135 5.833130 4.342027 2.458314 5.752278 0.000000 8.531799 2.422315 3.760202 4.569024 2.940479 1.423309 4.349819 1.403110 0.000000 10.791803 2.484006 1.408550 7.024072 5.167590 2.850182 6.557660 1.431618 2.455481 0.000000 9.042884 4.241258 3.715165 6.145751 3.711790 1.424266 4.910340 2.825672 2.448755 2.447359 0.000000 1.399712 9.271961 10.794709 3.703195 4.237993 6.596684 2.837281 8.555299 7.153289 9.394924 7.653943 0.000000 3.666279 6.961983 8.770955 1.383689 2.372006 4.800445 1.440859 6.397444 5.025335 7.411049 6.081620 2.426393 0.000000 10.378874 3.760482 2.418013 7.141421 4.901848 2.461508 6.191598 2.454301 2.825832 1.412697 1.407696 8.982942 7.261945 0.000000 2.374196 8.347072 10.165086 2.425357 3.689840 6.133995 2.480174 7.800201 6.425519 8.797693 7.357967 1.414669 1.402986 8.589933 0.000000 3.755619 7.742243 8.781341 3.702395 2.554731 4.524134 1.417270 6.772034 5.398829 7.374057 5.384427 2.446688 2.454400 6.764435 2.845382 0.000000 6.588741 4.950829 5.723019 3.922239 1.313949 1.466052 2.417180 3.811202 2.528778 4.315790 2.493585 5.191906 3.629657 3.791326 4.869848 3.058434 0.000000 2.494775 9.014046 10.176090 4.209881 3.807472 5.918519 2.458567 8.113563 6.724051 8.767824 6.789283 1.426160 2.826752 8.171820 2.472395 1.407796 4.455449 0.000000 1.477829 11.694675 13.043622 6.135435 6.561415 8.792120 5.152790 10.903361 9.501754 11.635327 9.687248 2.469984 4.894984 11.069848 3.735396 4.305417 7.336254 2.898336 0.000000 2.410097 12.996204 14.476246 7.192042 7.945536 10.239152 6.534788 12.278158 10.875207 13.070165 11.178639 3.729760 6.075123 12.552434 4.771889 5.794853 8.794600 4.395041 1.526104 0.000000 11.460148 1.482240 3.169161 6.983826 6.154297 4.675642 7.493033 2.434046 3.458429 3.123039 5.039532 10.146040 7.840362 4.407850 9.202130 8.651899 5.889213 9.909259 12.561317 13.845182 0.000000 12.823373 3.063794 1.484446 8.748170 7.243819 5.101658 8.638473 3.097795 4.405103 2.448794 4.735199 11.444151 9.335068 3.540601 10.728158 9.544399 6.531891 10.914107 13.739817 15.139841 3.498617 0.000000 7.984339 2.624429 4.644378 3.683491 2.655285 2.187239 3.974511 2.157111 1.093605 3.441543 3.444982 6.647725 4.359250 3.919342 5.755307 5.209969 2.767703 6.428141 9.072614 10.373049 3.639320 5.126898 0.000000 8.917750 5.337946 4.588358 6.597167 4.013419 2.184424 4.992662 3.922407 3.443974 3.438333 1.096765 7.563747 6.305176 2.171562 7.472347 5.171512 2.700821 6.537071 9.403254 10.920074 6.101917 5.632553 4.355302 0.000000 11.223435 4.635184 2.603305 8.191132 5.867964 3.461993 7.097658 3.436253 3.919916 2.155845 2.188927 9.837804 8.239391 1.094408 9.536652 7.536177 4.680509 8.933135 11.825295 13.328067 5.140840 3.734404 5.013323 2.524233 0.000000 2.577618 8.823102 10.855297 2.687459 4.547623 6.970424 3.473201 8.426909 7.095237 9.521489 8.256585 2.179414 2.175631 9.431224 1.092055 3.937410 5.794669 3.460623 4.053115 4.778800 9.638712 11.347427 6.309651 8.447829 10.414547 0.000000 4.648150 7.796029 8.462441 4.596152 2.864147 4.280578 2.185207 6.681079 5.382744 7.075589 4.876311 3.435066 3.456518 6.283211 3.941403 1.096117 2.870483 2.160784 4.949373 6.473162 8.699807 9.299353 5.416443 4.470219 6.939948 5.033389 0.000000 6.543108 5.885156 6.245807 4.699763 2.119858 2.181040 2.716279 4.639102 3.483341 4.873752 2.643030 5.188385 4.115874 4.048701 5.168512 2.805141 1.108381 4.190056 7.078301 8.584380 6.784411 7.135806 3.855189 2.375842 4.747549 6.187320 2.236297 0.000000 2.781280 9.908364 10.866161 5.302853 4.711098 6.626728 3.443061 8.927667 7.561907 9.465568 7.338753 2.199388 3.919814 8.743090 3.465366 2.166709 5.166362 1.093069 2.585827 4.102219 10.800074 11.649097 7.362752 6.937194 9.414511 4.367696 2.474578 4.695890 0.000000 2.121996 11.686221 12.896952 6.371647 6.529842 8.651936 5.157019 10.831317 9.442310 11.493059 9.465244 2.755302 5.085415 10.857366 4.071032 4.181639 7.196344 2.837631 1.109289 2.188744 12.469136 13.699202 9.085099 9.116475 11.568652 4.522882 4.693776 6.848725 2.338634 0.000000 2.121767 11.690741 12.898234 6.371153 6.533411 8.658765 5.160400 10.837172 9.447803 11.494177 9.476203 2.756999 5.086225 10.864202 4.070818 4.186488 7.203769 2.842368 1.109262 2.188608 12.650728 13.549569 9.091960 9.131425 11.574774 4.520599 4.699326 6.860511 2.344139 1.802950 0.000000 3.383611 13.858106 15.198377 8.181878 8.731008 10.942644 7.322629 13.072823 11.671419 13.789827 11.793077 4.601469 7.005390 13.185976 5.756721 6.432568 9.481769 5.027522 2.169842 1.105240 14.713244 15.897870 11.234643 11.446484 13.905825 5.845900 6.976717 9.163300 4.515290 2.535642 2.534474 0.000000 2.660938 13.126655 14.715568 7.224106 8.182009 10.517455 6.790445 12.472525 11.076593 13.317301 11.512165 3.995715 6.201949 12.864262 4.863685 6.174369 9.097348 4.817055 2.175752 1.103252 14.041286 15.280657 10.520380 11.309405 13.670987 4.724194 6.917685 8.960857 4.649356 3.105285 2.533629 1.792668 0.000000 2.662472 13.124067 14.715522 7.226251 8.180329 10.512863 6.789014 12.468708 11.073165 13.317396 11.504006 3.995750 6.202790 12.859381 4.865493 6.171827 9.092439 4.814910 2.175916 1.103240 13.880644 15.413602 10.515881 11.298021 13.666572 4.728320 6.914387 8.952575 4.646732 2.533125 3.105302 1.792781 1.788653 0.000000 5.548859 5.185374 7.291100 1.012797 1.955275 3.813029 2.312334 4.823578 3.557617 6.012857 5.228342 4.325385 1.900317 6.165440 3.208506 3.723869 3.161807 4.538327 6.794841 7.958743 6.065715 7.754183 2.679352 5.763182 7.226841 3.644033 4.435016 4.072991 5.607263 6.948247 6.947554 8.902972 8.038771 8.040949 0.000000 10.922757 2.131769 3.838661 6.537784 5.793227 4.546341 7.064083 2.737761 3.408833 3.537307 5.030747 9.634091 7.371199 4.615018 8.696092 8.216090 5.611754 9.429486 12.023026 13.284499 1.106314 4.443774 3.470663 6.040221 5.403619 9.120474 8.305043 6.505847 10.321990 11.873197 12.192553 14.152715 13.536246 13.253067 5.662242 0.000000 12.202931 2.144570 2.503434 7.871859 6.760902 4.968488 8.133599 2.721829 3.947540 2.867217 5.019472 10.859931 8.624919 4.132951 10.003403 9.194824 6.299922 10.504244 13.233780 14.565279 1.105556 2.982443 4.377916 6.031146 4.664197 10.511377 9.121185 7.080100 11.334978 13.087601 13.285357 15.391822 14.803157 14.628688 6.920788 1.809537 0.000000 12.032300 2.067761 3.961257 7.398511 6.893932 5.608240 8.192761 3.328924 4.297106 4.077728 6.057491 10.756726 8.387639 5.420084 9.717833 9.424855 6.763540 10.634003 13.203273 14.432753 1.100443 3.942839 4.289061 7.135509 6.136137 10.052765 9.555606 7.713875 11.569531 13.168279 13.317385 15.341772 14.572767 14.439266 6.540171 1.806636 1.812657 0.000000 12.761640 3.704756 2.129327 8.880693 7.267758 5.137058 8.618915 3.507409 4.626747 2.774463 4.679244 11.389654 9.377435 3.558948 10.744488 9.442812 6.501185 10.803847 13.621897 15.032759 4.424826 1.106116 5.389230 5.473766 3.656224 11.400908 9.146275 7.018502 11.492127 13.621734 13.344717 15.757542 15.138871 15.382764 7.901178 5.333434 4.015916 4.881539 0.000000 12.469473 2.348482 2.144888 8.179560 6.969697 5.068778 8.357208 2.820804 4.113433 2.722074 5.012584 11.114144 8.899760 4.012038 10.287352 9.384951 6.443420 10.714703 13.475203 14.826223 2.901087 1.103794 4.632030 6.009662 4.453039 10.821508 9.266523 7.186960 11.523734 13.491513 13.329694 15.637438 14.918069 15.062976 7.211830 3.937305 2.685189 3.149640 1.808990 0.000000 13.884074 3.875357 2.066859 9.767473 8.285860 6.104562 9.687574 4.056837 5.412040 3.332681 5.645876 12.502270 10.380982 4.354867 11.778624 10.586806 7.553519 11.964020 14.799632 16.203546 3.968493 1.100291 6.122063 6.494784 4.357176 12.387273 10.318574 8.129465 12.689770 14.734218 14.621041 16.959583 16.358958 16.460547 8.773361 4.937536 3.248081 4.273568 1.807035 1.815294 0.000000 C17H19NO4 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 0 282.1861999999998 AuxInfo=1/0/N:20,22,21,19,11,18,16,14,9,15,17,6,12,7,13,10,8,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2;s6s8;s3s8;s6;s1;s4s7;s10s11;s12s13;s7;s5s6;s12s16;s1;s19;s2;s3;s9;s11;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9577907 0.0815280 0.0762424 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= 14535 NPrTT= 74439 LenC2= 11048 LenP2D= 34528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.21D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.21244181525 -1013.32228760822 -0.109845792965 -1013.48384520903 -0.161557600817 -1013.49938649255 -0.015541283520 -1013.51052399822 -0.011137505662 -1013.51165538623 -0.001131388017 -1013.51169656697 -0.000041180740 -1013.51170261815 -0.000006051177 -1013.51179007583 -0.000087457677 -1013.51179001354 0.000000062284 -1013.51179039922 -0.000000385679 -1013.51179052155 -0.000000122331 -1013.51179053865 -0.000000017096 -1013.51179053946 -0.000000000810 -1013.51179053959 -0.000000000130 -1013.51179053956 0.000000000026 -1013.51179054 16 1.008662834573e+03 -5.619048843523e+03 1.970008060693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863314. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.04D+03 4.05D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 4.16D+02 3.45D+00. 123 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.47D+00 9.38D-02. 123 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 7.73D-04 1.94D-03. 86 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 7.75D-08 2.04D-05. 12 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 7.27D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.62D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 518.482 -10.448 205.197 1.985 5.647 105.422 935.122 -62.207 440.762 -5.808 28.084 164.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3142.900S 2018-03-21T01:33:16.000+01:00 -18.79203 -18.78988 -18.78492 -18.77234 -14.01030 -9.97039 -9.96884 -9.96735 -9.96277 -9.95887 -9.94704 -9.94489 -9.94440 -9.93389 -9.92436 -9.91757 -9.91526 -9.91506 -9.91189 -9.90717 -9.89676 -9.89507 -0.97046 -0.96829 -0.96132 -0.94995 -0.85700 -0.78623 -0.76892 -0.71286 -0.69969 -0.69068 -0.67619 -0.66191 -0.63699 -0.62485 -0.59408 -0.57843 -0.56442 -0.54645 -0.53254 -0.51172 -0.49361 -0.47722 -0.46886 -0.45991 -0.44489 -0.43493 -0.43197 -0.42120 -0.41550 -0.40975 -0.40169 -0.39282 -0.39034 -0.38405 -0.38039 -0.37416 -0.37103 -0.36256 -0.35377 -0.34720 -0.34443 -0.34084 -0.33665 -0.33167 -0.31760 -0.30394 -0.30169 -0.29445 -0.29108 -0.27984 -0.26607 -0.25297 -0.23550 -0.22437 -0.21664 -0.21329 -0.19888 -0.17731 -0.09554 -0.04417 -0.03136 -0.01693 0.01285 0.03054 0.05073 0.05185 0.06963 0.08306 0.08829 0.09052 0.09779 0.10394 0.10910 0.11843 0.12100 0.12763 0.13878 0.14487 0.14854 0.15428 0.15665 0.16074 0.16115 0.16257 0.17196 0.17351 0.17754 0.18161 0.18209 0.18513 0.19040 0.19712 0.21239 0.21682 0.22336 0.22641 0.23701 0.23991 0.24709 0.25160 0.25553 0.26512 0.26781 0.26826 0.27503 0.28428 0.28672 0.29139 0.29516 0.30157 0.30463 0.30958 0.31761 0.32184 0.32428 0.33626 0.34115 0.34459 0.35543 0.36635 0.37068 0.37576 0.37894 0.38000 0.38460 0.38873 0.39601 0.40089 0.40746 0.41186 0.42160 0.42272 0.42893 0.43431 0.43639 0.43808 0.44733 0.46378 0.47756 0.48194 0.48982 0.50658 0.52047 0.52122 0.52620 0.53313 0.55475 0.56584 0.58515 0.59692 0.60469 0.61352 0.61478 0.63489 0.64690 0.64885 0.66453 0.70866 0.72448 0.72668 0.74305 0.75170 0.76674 0.79958 0.81007 0.82161 0.82857 0.83408 0.86078 0.86745 0.88145 0.88752 0.90123 0.91599 0.92110 0.93051 0.94167 0.94530 0.95637 0.96721 0.98648 0.99557 1.01250 1.01969 1.03811 1.03995 1.06734 1.06788 1.07610 1.07748 1.08305 1.09964 1.12040 1.12344 1.13108 1.13949 1.16728 1.17085 1.17339 1.18426 1.19659 1.20622 1.24344 1.26789 1.27952 1.33779 1.36473 1.42538 1.45214 1.55331 1.71661 1.74485 1.75050 1.81585 22.25945 22.32050 22.49671 22.50687 22.51357 22.53103 22.53451 22.57117 22.57547 22.60600 22.62481 22.64533 22.68142 22.70711 22.72083 22.77514 22.78523 31.55760 41.54099 41.54406 41.55909 41.57125 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 41 O O O O N C C 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 H H H H H -0.259718 -0.305318 -0.292888 -0.415512 -0.147600 0.514195 0.153195 0.232438 -0.513612 0.190203 -0.387709 0.381201 0.161798 -0.347366 -0.495261 -0.292368 -0.402338 -0.373997 -0.243890 -0.684883 -0.529036 -0.529922 0.270615 0.228452 0.252502 0.273267 0.227156 0.205300 0.243032 0.208971 0.209203 0.206703 0.233620 0.233480 0.370557 0.226935 0.247947 0.233249 0.225460 0.260722 0.231218 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 N C C C C C C C C C C C C C C C C C -0.259718 -0.305318 -0.292888 -0.044956 -0.147600 0.514195 0.153195 0.232438 -0.242997 0.190203 -0.159258 0.381201 0.161798 -0.094864 -0.221993 -0.065211 -0.197038 -0.130964 0.174284 -0.011081 0.179094 0.187478 0.00000 2.37158465e-01 -1.47432381e+00 -2.01487836e-01 5.18481958e+02 -1.04484616e+01 2.05196879e+02 1.98510827e+00 5.64664404e+00 1.05421663e+02 -9.6698 -4.7333 -0.0006 0.0002 0.0009 2.1851 14.2419 22.4375 36.6263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9565 22.0388 36.5595 47.4165 71.6229 90.2364 104.6491 109.7750 114.2574 137.9536 150.3760 163.4238 169.6922 180.0317 208.3247 219.9503 227.3585 246.2308 249.6057 275.2495 322.7124 335.9901 347.7267 379.3216 382.2091 416.6671 453.1948 461.9632 474.8784 489.1821 546.4654 565.5501 591.7162 605.6408 621.6071 642.5092 706.9818 723.2399 730.8268 742.8451 750.6643 772.8361 784.8173 813.9289 829.5577 831.2690 862.0075 865.0462 903.2251 914.3957 917.6679 942.6510 947.8272 957.4120 968.5681 985.1030 1032.3248 1092.0232 1107.8464 1112.5227 1114.1587 1116.8266 1134.5263 1139.5116 1150.7471 1152.2315 1157.5515 1188.5012 1202.2967 1230.1328 1244.3980 1261.7921 1262.5966 1271.4161 1292.3838 1351.9712 1362.8099 1382.2408 1391.7068 1400.9973 1409.0490 1423.5469 1443.1497 1457.1966 1460.1645 1460.8054 1468.5318 1473.0051 1476.1758 1481.8758 1487.2184 1487.9299 1495.5169 1556.6466 1568.2349 1589.5115 1615.1518 1634.9474 2957.2690 2970.8771 2976.5771 2977.9845 2997.4294 3016.5974 3065.8565 3077.2665 3094.7869 3106.8375 3122.1036 3126.8492 3127.0803 3129.8550 3164.5775 3170.6996 3170.9935 3188.9340 3206.1012 4.7755 4.1670 4.7569 3.9344 4.0675 3.9699 2.7167 2.1051 3.5544 3.3625 1.1397 3.8324 1.2147 2.8829 5.1357 3.1275 4.6657 2.1707 2.0207 4.1140 4.7757 4.2442 4.5539 5.2142 5.0557 3.8304 4.6820 4.2130 4.9392 3.6343 6.7511 5.2137 5.7472 4.9393 3.9837 3.5294 5.9880 6.0053 3.0054 5.0603 3.0495 1.3109 1.3475 4.9694 1.1288 1.4392 1.5923 4.0696 3.7677 1.7338 1.3599 4.4193 1.7080 2.6967 1.5839 3.0885 2.5502 2.7317 2.6316 1.2667 1.2568 2.1413 1.4333 1.6519 1.5922 1.3083 1.5858 1.8140 1.7165 2.2467 1.6434 1.9028 1.5353 2.5965 1.4804 3.3603 1.5295 2.9772 2.5030 1.3593 2.2918 1.1927 1.5110 1.0678 1.0921 1.0398 3.0459 1.4822 1.0729 1.4006 2.0436 1.0588 1.5835 6.8379 5.7438 6.2937 6.7365 6.5910 1.0553 1.0307 1.0826 1.0338 1.0363 1.1076 1.1048 1.1037 1.0989 1.1014 1.1023 1.1007 1.0919 1.0887 1.0948 1.0936 1.0917 1.0926 1.0619 0.0005 0.0012 0.0037 0.0052 0.0123 0.0190 0.0175 0.0149 0.0273 0.0377 0.0152 0.0603 0.0206 0.0551 0.1313 0.0891 0.1421 0.0775 0.0742 0.1836 0.2930 0.2823 0.3244 0.4420 0.4351 0.3918 0.5666 0.5297 0.6563 0.5124 1.1878 0.9825 1.1856 1.0674 0.9069 0.8584 1.7634 1.8508 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