Gaussian 09 GINC-KIMIK2077 CBGUSER 000265757 EM64L-G09RevD.01 4-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 230.1579999999999 0 1 AuxInfo=1/0/N:9,10,18,8,6,16,15,14,13,7,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s8;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4410.inp" -scrdir="/scratch/" chk=000265757.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 18 17 18 17 4 7 10 5 11 7 8 19 20 21 22 9 23 24 25 26 27 28 29 30 12 13 14 17 15 31 16 32 16 33 34 35 36 37 1.3872 1.4507 1.2077 1.3296 1.4924 1.4867 1.2777 1.4301 1.5353 1.5343 1.1103 1.1058 1.1181 1.1108 1.5267 1.1076 1.1088 1.0966 1.0961 1.0957 1.1024 1.1063 1.1039 1.4111 1.4148 1.4078 1.4798 1.3894 1.0901 1.3909 1.0928 1.4042 1.0906 1.0877 1.0941 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 7 3 4 7 7 7 8 8 19 3 3 3 6 6 21 6 6 6 9 9 23 8 8 8 25 25 26 3 3 3 28 28 29 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 2 1 1 1 35 35 36 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 10 10 5 11 8 19 20 19 20 20 6 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 17 17 15 31 31 16 32 32 16 33 33 15 34 34 2 12 12 35 36 37 36 37 37 116.3378 125.1841 113.905 116.7813 118.5346 117.9571 110.8709 109.4974 110.6254 109.7984 110.0505 105.8754 112.7791 107.9581 107.8961 110.094 111.1823 106.6865 111.5249 110.1217 109.77 109.713 109.6076 105.9499 111.5768 111.1337 111.7882 107.2931 107.3873 107.4252 112.0172 111.1382 108.6717 108.1535 109.1482 107.5999 125.0594 115.2114 119.539 119.4616 122.2128 118.3076 120.0255 119.1621 120.8114 120.6315 118.9432 120.425 120.5365 119.8378 119.6253 119.7918 120.2513 119.9568 120.7792 108.5742 130.6063 109.3874 109.8378 102.6592 110.5702 112.0988 111.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 17 7 10 4 4 4 10 10 10 4 4 4 7 7 7 3 4 4 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 5 5 13 13 5 5 12 12 11 11 17 17 11 11 14 14 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 18 18 18 4 4 7 7 7 7 7 7 10 10 10 10 10 10 5 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 2 12 35 36 37 5 5 6 21 22 6 21 22 28 29 30 28 29 30 11 12 13 3 21 22 3 21 22 3 21 22 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 14 17 14 17 15 31 15 31 16 32 16 32 1 2 1 2 16 33 16 33 15 34 15 34 14 34 14 34 -0.1843 -178.1112 65.5818 -55.9473 -175.2221 -5.0248 -161.3053 -77.6258 44.2319 159.1831 78.0474 -160.0949 -45.1437 100.3094 -20.7992 -139.0186 -58.0815 -179.1901 62.5906 -168.5807 51.2831 -133.7768 -177.665 61.6912 -56.3214 61.0331 -59.6107 -177.6233 -55.2831 -175.9269 66.0605 179.8559 57.8051 -58.4696 -59.0196 178.9296 62.6549 57.1401 -64.9106 178.8146 59.8255 179.533 -60.4493 -177.8883 -58.1808 61.8369 -61.943 57.7645 177.7822 176.0816 -2.3445 1.3441 -177.082 -175.816 3.8335 -0.5759 179.0736 -1.1782 178.5965 177.3092 -2.9161 -135.7955 46.5506 45.7611 -131.8928 -0.3811 179.8632 179.9752 0.2196 0.2274 -179.7978 -179.5439 0.4308 0.5602 -179.4146 -179.6836 0.3416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9394 LenP2D= 29722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.86D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00296 0.00312 0.00412 0.00495 0.00582 0.00741 0.00986 0.01387 0.01750 0.01840 0.01864 0.02031 0.02065 0.02088 0.02122 0.02133 0.02166 0.02627 0.03532 0.03583 0.03908 0.04120 0.04830 0.04839 0.05266 0.05506 0.05560 0.06003 0.06323 0.07204 0.07535 0.08133 0.08328 0.09458 0.10135 0.10592 0.12063 0.12190 0.12822 0.15669 0.15847 0.15899 0.15994 0.15998 0.16000 0.16000 0.16001 0.16005 0.16022 0.16035 0.16193 0.16444 0.20884 0.21897 0.21937 0.22121 0.22234 0.22784 0.24485 0.24677 0.24867 0.25004 0.25827 0.26569 0.28171 0.28996 0.29172 0.29832 0.31638 0.32459 0.32563 0.32720 0.32823 0.32942 0.33042 0.33092 0.33243 0.33385 0.33862 0.34018 0.34079 0.34144 0.34219 0.34297 0.34309 0.34460 0.34512 0.34769 0.34825 0.35096 0.36852 0.38068 0.39984 0.40912 0.41794 0.43139 0.44739 0.46067 0.47357 0.48553 0.50538 0.60029 0.71814 0.95247 RFO step: Lambda=-6.74960834D-08. 1 2 0.00082233 0.00000028 0.00000021 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.66359 2.79478 2.37202 2.55931 2.79585 2.76744 2.49571 2.68474 2.92521 2.92136 2.08997 2.09585 2.08850 2.09130 2.91734 2.09694 2.09494 2.08998 2.08880 2.09064 2.09195 2.07907 2.09033 2.71359 2.68620 2.68570 2.82419 2.65819 2.06899 2.66189 2.06714 2.67719 2.07059 2.06916 2.08542 2.08518 2.07760 2.00693 2.15193 2.02155 2.10954 1.99288 1.97420 1.95107 1.89445 1.91635 1.91694 1.91050 1.87284 1.97526 1.87011 1.87417 1.91248 1.92812 1.90148 1.96386 1.91152 1.90498 1.91120 1.91189 1.85733 1.93618 1.94389 1.93834 1.88195 1.87900 1.88184 1.94092 1.88443 1.93086 1.90604 1.89515 1.90612 2.18848 2.01782 2.07678 2.07484 2.14217 2.05946 2.11445 2.05287 2.11557 2.11892 2.06396 2.10008 2.09391 2.09114 2.09810 2.08523 2.09498 2.10277 2.12104 1.93222 2.22708 1.92935 1.92626 1.82899 1.89920 1.94077 1.93895 0.00587 -3.06046 1.05588 -1.04606 -3.13481 0.06331 -3.05882 -1.51516 0.59494 2.63547 1.60603 -2.56706 -0.52653 2.07239 -0.01836 -2.10326 -1.05025 -3.14100 1.05729 -3.00369 0.62081 -2.53659 -3.12785 1.06940 -1.02571 1.03830 -1.04763 3.14044 -1.00401 -3.08994 1.09813 3.13642 1.00644 -1.02054 -1.04280 3.11040 1.08342 1.00920 -1.12078 3.13542 1.04335 3.13978 -1.04567 -3.10968 -1.01325 1.08449 -1.07895 1.01747 3.11522 -3.08478 0.18365 0.07311 -2.94165 3.10061 -0.01532 -0.05572 3.11154 -0.04086 3.12359 2.97993 -0.13881 -2.63121 0.59136 0.63616 -2.42445 0.00399 -3.12923 3.11899 -0.01422 -0.01081 -3.13113 3.10746 -0.01286 0.02968 -3.13328 -3.12032 -0.00010 -0.00004 0.00002 -0.00006 -0.00002 -0.00003 -0.00004 -0.00011 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00005 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 0.00005 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00004 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0.00002 0.00004 -0.00001 0.00005 0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00005 -0.00014 0.00020 -0.00020 -0.00021 -0.00004 0.00004 0.00006 -0.00001 -0.00001 -0.00005 0.00008 -0.00005 0.00010 -0.00007 -0.00004 -0.00003 0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00009 0.00004 0.00006 0.00004 0.00001 -0.00005 -0.00007 0.00011 -0.00004 -0.00006 0.00009 -0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00009 -0.00002 -0.00007 0.00001 -0.00009 -0.00003 0.00003 0.00010 -0.00003 0.00005 0.00010 -0.00207 -0.00206 -0.00197 0.00062 0.00005 0.00003 -0.00004 -0.00005 0.00063 0.00056 0.00055 0.00032 0.00035 0.00037 -0.00023 -0.00021 -0.00019 0.00010 -0.00053 -0.00051 0.00007 0.00013 0.00024 0.00008 0.00014 0.00025 0.00008 0.00013 0.00024 0.00016 0.00016 0.00019 0.00018 0.00018 0.00021 0.00011 0.00011 0.00014 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00014 -0.00016 -0.00015 -0.00018 0.00016 0.00011 0.00018 0.00012 0.00005 -0.00004 0.00008 -0.00001 0.00129 0.00133 0.00126 0.00130 -0.00009 -0.00007 -0.00003 -0.00001 0.00004 0.00003 0.00013 0.00012 -0.00002 -0.00001 -0.00004 -0.00003 2.66352 2.79488 2.37198 2.55944 2.79577 2.76740 2.49559 2.68476 2.92517 2.92138 2.08998 2.09585 2.08852 2.09132 2.91732 2.09694 2.09494 2.08998 2.08880 2.09063 2.09194 2.07909 2.09034 2.71354 2.68612 2.68563 2.82422 2.65823 2.06899 2.66194 2.06714 2.67715 2.07059 2.06916 2.08539 2.08518 2.07759 2.00696 2.15188 2.02141 2.10974 1.99269 1.97400 1.95103 1.89449 1.91641 1.91693 1.91049 1.87279 1.97535 1.87006 1.87428 1.91241 1.92808 1.90144 1.96390 1.91147 1.90497 1.91121 1.91189 1.85733 1.93619 1.94388 1.93835 1.88194 1.87900 1.88184 1.94095 1.88441 1.93087 1.90602 1.89516 1.90611 2.18838 2.01786 2.07684 2.07488 2.14218 2.05941 2.11439 2.05298 2.11553 2.11886 2.06405 2.10005 2.09394 2.09110 2.09812 2.08524 2.09496 2.10278 2.12113 1.93219 2.22701 1.92936 1.92617 1.82896 1.89923 1.94087 1.93893 0.00592 -3.06036 1.05381 -1.04812 -3.13677 0.06394 -3.05877 -1.51512 0.59490 2.63543 1.60666 -2.56650 -0.52598 2.07271 -0.01801 -2.10289 -1.05048 -3.14121 1.05710 -3.00359 0.62028 -2.53710 -3.12778 1.06953 -1.02548 1.03838 -1.04750 3.14069 -1.00393 -3.08981 1.09838 3.13658 1.00660 -1.02035 -1.04262 3.11058 1.08363 1.00931 -1.12067 3.13557 1.04336 3.13977 -1.04567 -3.10970 -1.01329 1.08445 -1.07896 1.01745 3.11519 -3.08492 0.18349 0.07295 -2.94182 3.10077 -0.01521 -0.05554 3.11166 -0.04081 3.12355 2.98001 -0.13882 -2.62993 0.59269 0.63742 -2.42315 0.00390 -3.12929 3.11896 -0.01423 -0.01077 -3.13111 3.10759 -0.01274 0.02966 -3.13329 -3.12036 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000015 0.004534 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.211850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 18 17 18 17 4 7 10 5 11 7 8 19 20 21 22 9 23 24 25 26 27 28 29 30 12 13 14 17 15 31 16 32 16 33 34 35 36 37 1.4095 1.4789 1.2552 1.3543 1.4795 1.4645 1.3207 1.4207 1.548 1.5459 1.106 1.1091 1.1052 1.1067 1.5438 1.1097 1.1086 1.106 1.1053 1.1063 1.107 1.1002 1.1062 1.436 1.4215 1.4212 1.4945 1.4067 1.0949 1.4086 1.0939 1.4167 1.0957 1.095 1.1036 1.1034 1.0994 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 17 4 4 7 3 4 7 7 7 8 8 19 3 3 3 6 6 21 6 6 6 9 9 23 8 8 8 25 25 26 3 3 3 28 28 29 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 2 1 1 1 35 35 36 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 10 10 5 11 8 19 20 19 20 20 6 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 17 17 15 31 31 16 32 32 16 33 33 15 34 34 2 12 12 35 36 37 36 37 37 114.9889 123.2964 115.8261 120.868 114.1839 113.1136 111.7881 108.5441 109.7989 109.8326 109.4633 107.3057 113.1742 107.1492 107.3821 109.5771 110.4731 108.9467 112.521 109.522 109.1476 109.5039 109.5431 106.4169 110.9349 111.3765 111.0586 107.8279 107.6588 107.8215 111.2063 107.9697 110.6299 109.2081 108.5841 109.2125 125.3904 115.6127 118.9909 118.8797 122.7374 117.9983 121.1492 117.6206 121.2134 121.405 118.2564 120.3256 119.9722 119.8137 120.2123 119.4752 120.0335 120.48 121.5265 110.7078 127.6023 110.5438 110.3665 104.7937 108.8159 111.1978 111.0939 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 17 17 17 7 10 4 4 4 10 10 10 4 4 4 7 7 7 3 4 4 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 5 5 13 13 5 5 12 12 11 11 17 17 11 11 14 14 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 17 17 18 18 18 4 4 7 7 7 7 7 7 10 10 10 10 10 10 5 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 2 12 35 36 37 5 5 6 21 22 6 21 22 28 29 30 28 29 30 11 12 13 3 21 22 3 21 22 3 21 22 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 14 17 14 17 15 31 15 31 16 32 16 32 1 2 1 2 16 33 16 33 15 34 15 34 14 34 14 0.3364 -175.3515 60.4975 -59.935 -179.6112 3.6276 -175.2573 -86.8121 34.0875 151.0016 92.0185 -147.0818 -30.1678 118.7393 -1.0517 -120.5077 -60.1749 -179.9659 60.5781 -172.0989 35.5698 -145.3359 -179.2127 61.272 -58.769 59.4904 -60.0249 179.9341 -57.5253 -177.0406 62.9184 179.7034 57.6646 -58.4729 -59.7483 178.213 62.0755 57.8228 -64.2159 179.6466 59.7795 179.8959 -59.9122 -178.1715 -58.0551 62.1368 -61.8195 58.2969 178.4888 -176.745 10.5225 4.1886 -168.5439 177.6516 -0.8778 -3.1925 178.2781 -2.3411 178.9684 170.7372 -7.9533 -150.7575 33.8826 36.4494 -138.9105 0.2287 -179.2915 178.7052 -0.815 -0.6194 -179.4006 178.0442 -0.737 1.7005 -179.5239 -178.7812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1579999999999 AuxInfo=1/0/N:9,10,18,8,6,16,15,14,13,7,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s8;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257747 0.000000 4.919605 3.656190 0.000000 3.945605 3.050175 1.329560 0.000000 4.167890 3.163218 2.241219 1.277657 0.000000 7.155716 5.755673 2.521659 3.265679 3.339450 0.000000 6.108070 4.486217 1.492383 2.506305 2.803370 1.535338 0.000000 8.432096 6.811052 3.868434 4.665410 4.547349 1.534265 2.527780 0.000000 9.564034 8.111244 5.051089 5.709768 5.515777 2.530506 3.889309 1.526660 0.000000 5.437934 4.541668 1.486733 2.362226 3.530033 3.253745 2.537140 4.595870 5.630519 0.000000 3.543229 3.141506 3.539177 2.321824 1.430119 4.703478 4.224062 5.859407 6.715342 4.676752 0.000000 2.328439 2.444332 4.224460 3.006800 2.520886 5.851252 5.101050 7.022658 8.000922 5.221563 1.411099 0.000000 4.684381 4.498519 4.584811 3.440538 2.402245 5.156153 5.054310 6.180332 6.763977 5.706850 1.414841 2.441633 0.000000 2.774052 3.535521 5.611780 4.358054 3.780464 7.112471 6.461336 8.243524 9.127144 6.565503 2.434625 1.407841 2.801223 0.000000 4.906069 5.150516 5.872601 4.654975 3.690524 6.542420 6.408480 7.527932 8.059051 6.944053 2.428860 2.805891 1.389366 2.418081 0.000000 4.118648 4.766091 6.308639 5.030223 4.235361 7.409592 7.019127 8.465883 9.156805 7.318467 2.810842 2.431458 2.425822 1.390887 1.404199 0.000000 1.387152 1.207732 3.989198 3.020581 3.022915 6.057832 4.991870 7.239466 8.404435 4.821852 2.531235 1.479779 3.815268 2.479431 4.284228 3.766581 0.000000 1.450683 2.661775 5.436377 4.738614 5.191968 7.850043 6.636086 9.095392 10.332387 5.727457 4.823397 3.682898 6.058244 4.164178 6.344297 5.530967 2.411276 0.000000 6.883602 5.675033 2.786167 3.062356 2.825923 1.110280 2.174371 2.177305 2.772021 3.693123 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-0.16109 -0.04984 0.21962 1.17435 0.81404 0.75401 0.53117 0.94738 0.91100 0.77285 0.13326 0.08673 0.24837 1.17438 0.81399 0.75632 0.53864 0.93506 0.93249 0.75227 0.14241 0.04299 0.23490 1.17440 0.81413 0.75787 0.50762 0.92170 0.94394 0.75299 -0.05259 0.15019 0.23841 1.17436 0.81415 0.75353 0.51175 0.93302 0.92460 0.77309 0.09947 0.02423 0.24348 1.17452 0.81380 0.80327 0.24210 0.77679 0.92706 0.78526 0.14173 0.08746 0.12197 1.17433 0.81433 0.75396 0.65531 0.96484 0.70591 0.97989 0.19498 0.06073 0.19843 0.50954 0.25507 0.51530 0.29381 0.50310 0.24523 0.51124 0.28256 0.51469 0.29236 0.51326 0.27991 0.51421 0.26736 0.51499 0.26359 0.51502 0.27222 0.51323 0.26024 0.50499 0.23418 0.51183 0.25983 0.51494 0.23815 0.51439 0.23165 0.51859 0.25145 0.51916 0.24709 0.51477 0.25030 0.51342 0.24906 0.51596 0.25469 2.0988 1.0876 1.5339 2.8179 -88.4171 -93.8998 -111.2050 2.3766 1.5329 4.5322 9.4235 3.9408 -13.3644 2.3766 1.5329 4.5322 -58.2254 3.0445 8.9597 -34.9894 26.9169 -5.5753 2.6006 8.9476 20.4906 0.8059 -5647.6824 -1917.5271 -395.8586 -6.7947 86.0680 6.7690 -50.7606 77.6815 -52.5990 -1187.5004 -1054.7751 -438.3990 -5.0762 12.1197 -7.9587 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 0 230.1579999999999 AuxInfo=1/0/N:9,10,18,8,6,16,15,14,13,7,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s8;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326489 0.000000 4.974900 3.525081 0.000000 3.937116 2.834076 1.354328 0.000000 4.326702 3.132787 2.245854 1.320673 0.000000 7.245266 5.684309 2.527367 3.338922 3.317831 0.000000 6.147710 4.361730 1.479498 2.494612 2.708853 1.547953 0.000000 8.515653 6.748403 3.889286 4.715349 4.467660 1.545917 2.561730 0.000000 9.693769 8.092515 5.095881 5.817709 5.505723 2.569314 3.943724 1.543791 0.000000 5.267355 4.113701 1.464468 2.388922 3.573836 3.434669 2.560637 4.775486 5.890032 0.000000 3.694096 3.110731 3.514575 2.288159 1.420705 4.680881 4.118266 5.772125 6.707595 4.675626 0.000000 2.389558 2.469493 4.156005 2.865271 2.538389 5.832746 5.019954 6.988290 8.024952 5.044769 1.435968 0.000000 4.832325 4.455510 4.612885 3.492934 2.405202 5.178097 4.969817 6.089628 6.778187 5.847403 1.421476 2.461953 0.000000 2.779819 3.607703 5.549364 4.229323 3.800277 7.103097 6.393714 8.220306 9.161559 6.398824 2.460315 1.421210 2.812790 0.000000 5.030699 5.160555 5.895797 4.677409 3.715897 6.577536 6.349428 7.470814 8.096352 7.044509 2.463301 2.846369 1.406653 2.440306 0.000000 4.178195 4.823258 6.290892 4.975192 4.265781 7.429496 6.965578 8.439856 9.204294 7.281815 2.849722 2.467867 2.444765 1.408611 1.416709 0.000000 1.409511 1.255220 3.936904 2.877503 3.076535 6.060991 4.943658 7.244999 8.455745 4.539010 2.572287 1.494499 3.846206 2.499513 4.329176 3.805210 0.000000 1.478935 2.704198 5.511558 4.751058 5.349372 7.944830 6.685703 9.184685 10.464613 5.519421 4.963772 3.748911 6.197672 4.200732 6.469685 5.606696 2.436225 0.000000 6.981363 5.638960 2.767886 3.129057 2.828728 1.105964 2.169850 2.184753 2.816648 3.854873 4.042928 5.319299 4.322974 6.477911 5.695178 6.645765 5.803998 7.862176 0.000000 7.621996 6.228224 2.773802 3.718532 3.999852 1.109077 2.188432 2.182314 2.796920 3.223309 5.341906 6.412516 5.891593 7.688383 7.262301 8.063904 6.562966 8.255976 1.784085 0.000000 5.945331 3.991902 2.091558 2.629307 2.389826 2.182675 1.105186 2.813971 4.248050 3.385405 3.684936 4.613473 4.470253 5.939736 5.822172 6.456444 4.621617 6.547743 2.499129 3.099307 0.000000 6.685829 4.771330 2.095685 3.317981 3.713301 2.195272 1.106667 2.808281 4.247073 2.638392 5.090060 5.848751 6.020927 7.252730 7.383804 7.926453 5.541826 7.006334 3.094800 2.553047 1.800106 0.000000 8.918189 7.023508 4.164855 5.201334 5.139728 2.183500 2.785361 1.109651 2.181400 4.822410 6.503053 7.609198 6.974457 8.908855 8.369061 9.251828 7.670184 9.427419 3.099085 2.542230 3.145273 2.574184 0.000000 8.392926 6.528648 4.170495 4.807106 4.303272 2.177865 2.785549 1.108594 2.181118 5.271553 5.497438 6.727580 5.718508 7.900580 7.059170 8.055502 7.049289 9.102611 2.525625 3.094298 2.582035 3.129748 1.776414 0.000000 9.553632 8.114898 5.268080 5.751506 5.275932 2.833326 4.270420 2.196950 1.105971 6.190650 6.328808 7.712190 6.193471 8.736644 7.439416 8.630450 8.328095 10.458268 2.630080 3.155581 4.463468 4.813339 3.107157 2.544483 0.000000 10.596450 8.884477 6.026975 6.773320 6.389222 3.533269 4.758367 2.202055 1.105346 6.831777 7.566079 8.890983 7.577486 10.011385 8.868451 10.013525 9.315395 11.342219 3.829522 3.814455 4.938079 4.931518 2.526557 2.528166 1.787040 0.000000 10.019343 8.519917 5.262367 6.084978 5.980078 2.836411 4.270199 2.198779 1.106320 5.809280 7.222578 8.494839 7.373061 9.661208 8.696675 9.760515 8.861626 10.742700 3.185233 2.610493 4.813698 4.470885 2.548526 3.108042 1.785902 1.787249 0.000000 6.236889 5.189665 2.131429 3.128524 4.206096 3.275240 2.873919 4.587901 5.492423 1.107011 5.371795 5.893050 6.398668 7.213856 7.630838 7.987045 5.537753 6.533356 3.765324 2.716714 3.887709 2.889633 4.602515 5.288930 5.838409 6.457376 5.218962 0.000000 4.565092 3.877767 2.085488 2.400195 3.714730 4.295936 3.454677 5.726109 6.781948 1.100198 4.542450 4.663443 5.768626 5.922874 6.824212 6.888699 4.082607 4.803812 4.506898 4.084328 4.135596 3.673868 5.867589 6.174434 6.965932 7.768577 6.691939 1.799252 0.000000 5.556566 4.176161 2.123616 3.132607 4.247880 3.974712 2.867401 5.097496 6.337981 1.106155 5.349884 5.595676 6.595967 6.972257 7.789079 7.954165 4.851806 5.546012 4.585619 3.823166 3.604533 2.534820 4.922202 5.546166 6.783068 7.178062 6.279650 1.797096 1.798603 0.000000 5.794474 5.159305 4.647666 3.751550 2.562225 4.653289 4.736054 5.409233 5.934089 5.959855 2.159257 3.441714 1.094864 3.907405 2.184865 3.445684 4.718852 7.111932 3.704595 5.404819 4.254803 5.819253 6.377716 5.022165 5.262103 6.694258 6.572939 6.368129 6.045055 6.740744 0.000000 2.424388 3.808573 6.219117 4.930801 4.692736 7.989162 7.163488 9.141599 10.143017 6.910577 3.444226 2.165271 3.906506 1.093882 3.435898 2.176410 2.669140 3.709288 7.431772 8.532245 6.734619 7.941424 9.768112 8.837116 9.762442 11.000854 10.615477 7.781935 6.324310 7.398515 5.001043 0.000000 6.098975 6.230339 6.766713 5.608223 4.575369 7.147561 7.098591 7.919731 8.380104 7.953119 3.451820 3.941991 2.170680 3.435696 1.095710 2.184010 5.423020 7.543181 6.189479 7.842436 6.556444 8.159700 8.883835 7.469363 7.615828 9.093785 9.012373 8.462242 7.776495 8.733334 2.518885 4.346248 0.000000 4.816061 5.726455 7.371002 6.045370 5.360264 8.503650 8.060314 9.494833 10.214611 8.322726 3.944633 3.456083 3.439436 2.174173 2.186245 1.094953 4.668754 6.189450 7.692901 9.129725 7.538454 9.018742 10.324212 9.087652 9.595282 11.008062 10.777937 9.026458 7.874738 8.991924 4.357280 2.508990 2.523480 0.000000 2.133205 2.691896 5.913590 5.219951 5.670801 8.271645 6.920492 9.388281 10.740680 6.042023 5.285002 4.078896 6.493682 4.495515 6.747925 5.878089 2.731190 1.103558 8.237614 8.686203 6.644160 7.176042 9.583949 9.201141 10.770665 11.548689 11.100784 7.111088 5.476262 5.933622 7.403477 3.976961 7.808163 6.432531 0.000000 2.130889 2.677885 4.939451 4.399716 5.222833 7.445335 6.155988 8.705402 10.001406 4.720264 5.124514 4.122963 6.463280 4.851741 6.939162 6.244897 2.724294 1.103430 7.484331 7.655829 6.164483 6.359271 8.857381 8.726781 10.086070 10.887812 10.198911 5.717950 4.000291 4.649065 7.273413 4.541437 8.030254 6.938891 1.794682 0.000000 2.055800 3.773423 6.420608 5.615334 6.234590 8.868297 7.666641 10.161795 11.397192 6.321753 5.735433 4.443723 6.881402 4.632559 6.995568 5.992582 3.320323 1.099418 8.740861 9.118168 7.576519 8.003489 10.425980 10.114067 11.354891 12.306288 11.633800 7.274777 5.493356 6.390119 7.843610 3.950501 8.033898 6.427637 1.817682 1.816447 0.000000 0.5816290 0.2281097 0.1724008 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 10731 NPrTT= 54391 LenC2= 9383 LenP2D= 29705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.23D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -819.976994427338 -819.958151180419 0.018843246919 -820.224384201321 -0.266233020902 -820.198435791798 0.025948409523 -820.324550259614 -0.126114467816 -820.343954869245 -0.019404609631 -820.347003478427 -0.003048609182 -820.347577312727 -0.000573834300 -820.347649002232 -0.000071689505 -820.347651011636 -0.000002009405 -820.347454754590 0.000196257047 -820.347455076787 -0.000000322197 -820.347455017681 0.000000059106 -820.347455194835 -0.000000177154 -820.347455201955 -0.000000007120 -820.347455202863 -0.000000000909 -820.347455202995 -0.000000000132 -820.347455202990 0.000000000005 -820.347455203 18 8.170588175621e+02 -4.514655288076e+03 1.576524428512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.25734160e-01 4.27883864e-01 6.03493450e-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 8 8 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 1 1 -0.011729280 -0.011850104 0.013210065 0.041513397 0.036057531 -0.046257517 0.025749523 0.015124369 0.009064527 -0.028986644 0.016662666 0.025641227 0.002140777 -0.027147122 -0.026118069 -0.002961179 -0.003975985 0.000542101 -0.010654543 -0.000723384 -0.009437576 -0.000044247 0.000596657 -0.002581720 0.004586015 -0.003096242 -0.002275026 -0.006268497 0.006295518 -0.006753898 0.021476895 0.000831704 0.000018717 0.002263492 0.003767879 0.001037258 0.005767816 0.001608120 -0.001822675 -0.008032816 0.006138203 0.000066846 -0.001892593 -0.012230263 0.002171538 -0.007737152 -0.007552995 0.000232977 -0.027784987 -0.029361694 0.034555305 -0.003923527 0.001079272 0.003574413 0.000058024 0.002159784 -0.002104770 0.002145820 0.002226205 0.000687091 0.001240648 0.000907503 0.008058610 -0.001780296 -0.001537223 0.003389284 0.000291822 0.001484970 0.000487437 -0.000922898 -0.000043058 0.000573443 -0.003751721 -0.004856050 0.000988403 0.005042495 -0.001467983 -0.003772932 0.002293917 0.002901497 0.005853979 0.002705628 -0.002078488 0.000565582 0.000089732 -0.005157095 -0.005514624 0.002352487 0.000224187 0.000359906 0.003281543 0.000366221 -0.000025561 -0.000409338 0.000710587 -0.000107019 0.000370369 -0.003597869 0.000708163 -0.004383105 -0.002498877 -0.000524332 -0.002118478 0.005744055 -0.004961262 0.002910533 0.005959764 -0.000234304 -0.002899631 0.006327740 0.000704412 0.046257517 0.011412195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.362912675097 -820.362927935217 -0.000015260121 -820.362927539068 0.000000396149 -820.362928003856 -0.000000464788 -820.362928047949 -0.000000044093 -820.362928057255 -0.000000009306 -820.362928057585 -0.000000000330 -820.362928057638 -0.000000000053 -820.362928057661 -0.000000000023 -820.362928058 9 8.163798058295e+02 -4.503887343400e+03 1.571661781238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2.582637 2.815548 2.551344 2.707106 2.922142 3.052994 3.529817 2.790686 2.892077 3.150253 3.514335 3.508306 3.761799 5.088987 5.384755 57.411797 57.412510 57.406004 57.390922 57.396499 57.405230 57.403699 57.404686 57.386990 57.374862 57.396179 57.396638 57.381598 80.104744 80.063270 80.045025 105.849402 105.840392 8.163798058295D+02 PT4191.500S Sun Mar 4 19:57:03 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O 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 H H -0.269523 -0.207767 -0.056577 0.000973 -0.173177 -0.356598 -0.386328 -0.335014 -0.703403 -0.601304 0.114717 0.188996 -0.373157 -0.323452 -0.208652 -0.251671 0.126033 -0.502708 0.235393 0.190891 0.251674 0.206198 0.192944 0.206824 0.218431 0.221415 0.212764 0.226538 0.260831 0.228339 0.246906 0.253959 0.229961 0.233754 0.234929 0.237515 0.229345 0.00000 -10.01725 -9.94171 -9.93899 -9.93424 -9.93180 -9.91830 -9.90739 -9.90601 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13242 0.85927 0.95182 0.89801 1.14936 1.04017 1.22038 0.35010 0.25152 0.43123 1.13253 0.85915 0.97451 0.86321 1.12814 1.20160 1.04689 0.36104 0.34867 0.33329 1.15927 0.83104 0.83712 0.66966 0.96157 1.01420 1.06335 0.11612 0.16862 0.23831 1.16014 0.82988 0.92229 0.84147 0.94933 0.88108 0.95969 0.17479 0.05979 0.23515 1.15980 0.83019 0.88587 0.84260 1.03894 0.89185 0.95788 0.24944 0.06114 0.25048 1.17431 0.81426 0.72784 0.60266 0.87381 0.89843 0.88377 0.08854 0.14624 0.13796 1.17432 0.81419 0.73561 0.63531 0.83955 0.93042 0.86685 0.07854 0.14270 0.14433 1.17430 0.81432 0.72452 0.60699 0.87130 0.89474 0.88529 0.08563 0.13029 0.14743 1.17426 0.81437 0.72505 0.68594 0.89551 0.89551 0.90914 0.18820 0.19112 0.21304 1.17425 0.81440 0.73857 0.68433 0.97424 0.83299 0.88692 0.21462 0.11809 0.16100 1.17440 0.81386 0.76782 0.37707 0.85828 0.92709 0.78413 0.05813 -0.06005 0.19319 1.17430 0.81390 0.75128 0.44868 0.91790 0.87936 0.81931 -0.15637 -0.06606 0.23344 1.17438 0.81405 0.75357 0.54765 0.94151 0.90922 0.76571 0.12121 0.09137 0.24786 1.17441 0.81400 0.75581 0.56222 0.93501 0.92818 0.73996 0.14607 0.03614 0.23362 1.17443 0.81415 0.75785 0.52222 0.91283 0.94180 0.74568 -0.04486 0.14327 0.24289 1.17439 0.81417 0.75317 0.52538 0.92772 0.91697 0.76686 0.09687 0.02206 0.25102 1.17464 0.81383 0.80292 0.27619 0.76407 0.90991 0.76357 0.12521 0.07185 0.12751 1.17437 0.81434 0.75132 0.66600 0.96015 0.69562 0.97376 0.19955 0.06532 0.20123 0.51106 0.25431 0.51345 0.30108 0.50614 0.23859 0.51347 0.28359 0.51397 0.29517 0.51333 0.28070 0.51062 0.27381 0.51112 0.27121 0.51092 0.27950 0.51081 0.26377 0.50708 0.23460 0.51025 0.25735 0.51258 0.24311 0.51295 0.22623 0.51585 0.25581 0.51562 0.25451 0.51003 0.25091 0.51020 0.25362 0.51360 0.25683 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O 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 H H -0.284273 -0.249030 -0.059262 -0.013607 -0.168200 -0.347829 -0.361814 -0.334817 -0.692148 -0.599409 0.106067 0.184243 -0.366519 -0.325410 -0.210248 -0.248604 0.170291 -0.501666 0.234627 0.185466 0.255268 0.202935 0.190857 0.205962 0.215567 0.217678 0.209577 0.225412 0.258316 0.232396 0.244313 0.260827 0.228342 0.229869 0.239062 0.236185 0.229575 0.00000 6.89862214e-01 5.51846702e-01 4.83312455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7535 1.4027 1.2285 2.5595 -89.4813 -92.0566 -111.8698 2.1127 0.5678 5.3140 8.3212 5.7460 -14.0672 2.1127 0.5678 5.3140 -66.6634 10.4376 1.4285 -39.6105 29.6330 -3.8507 -0.4711 10.6123 13.3707 1.6364 -5653.9772 -1980.2587 -355.5789 24.2802 89.1582 37.0209 -68.9649 106.7068 -100.8370 -1188.6250 -1057.4676 -447.9081 -18.8850 22.2750 3.8404 0 -820.3629281 6.575E-9 2.323E-5 6.186645,4.2719838,-10.4586288,1.5707229,0.4221155,3.9508013 C01 [X(C13H19N3O2)] 0.6898622 0.5518467 0.4833125 @ 0.000056676 -0.000045400 0.000006816 -0.000024466 -0.000058977 0.000014642 0.000039820 0.000025994 -0.000021740 -0.000044624 -0.000079358 -0.000035021 0.000049794 0.000050427 0.000042442 -0.000000962 0.000011901 -0.000021817 -0.000056133 0.000002493 0.000035651 0.000011044 -0.000017745 0.000014763 -0.000008863 0.000009289 0.000005862 -0.000012762 -0.000028512 -0.000018648 -0.000020765 0.000024360 0.000014202 0.000004556 -0.000018017 -0.000002575 0.000057391 0.000024543 0.000004526 0.000002159 0.000030863 -0.000010459 -0.000027777 -0.000004021 0.000009840 0.000004718 -0.000026036 -0.000002726 -0.000022943 0.000103499 -0.000024082 -0.000023146 0.000020742 -0.000033167 -0.000000318 -0.000002760 0.000009372 0.000000023 -0.000000032 0.000009418 0.000007434 -0.000003694 -0.000002872 0.000009958 -0.000008993 -0.000008614 0.000001780 0.000001072 0.000003354 -0.000001077 -0.000002756 0.000005933 -0.000001344 -0.000006041 0.000011349 0.000006601 -0.000004615 0.000006212 0.000002292 0.000001946 0.000012650 -0.000003622 0.000006160 0.000002997 -0.000006834 0.000000202 -0.000007974 0.000000154 -0.000000413 -0.000007679 -0.000003166 -0.000003982 0.000008627 -0.000004360 -0.000000440 -0.000002222 0.000003612 -0.000003528 0.000001375 -0.000005170 0.000000718 0.000006856 0.000009673 -0.000001177 -0.000014984 0.000001730 0.000001768 0.000000977 -0.000001084 0.000000520 -0.000013285 230.1579999999999 AuxInfo=1/0/N:9,10,18,8,6,16,15,14,13,7,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s8;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000265757 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:9,10,18,8,6,16,15,14,13,7,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s8;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21333.inp" -scrdir="/scratch/" chk=000265757-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000073 0.092600 0.028390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.016325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.4828382072 218 508 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:9,10,18,8,6,16,15,14,13,7,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s8;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326490 0.000000 4.974900 3.525081 0.000000 3.937116 2.834076 1.354328 0.000000 4.326702 3.132787 2.245855 1.320674 0.000000 7.245266 5.684309 2.527366 3.338922 3.317832 0.000000 6.147710 4.361729 1.479498 2.494612 2.708852 1.547953 0.000000 8.515653 6.748402 3.889285 4.715350 4.467660 1.545917 2.561730 0.000000 9.693769 8.092515 5.095880 5.817709 5.505723 2.569314 3.943725 1.543791 0.000000 5.267355 4.113700 1.464468 2.388922 3.573837 3.434668 2.560636 4.775486 5.890033 0.000000 3.694096 3.110730 3.514575 2.288159 1.420705 4.680882 4.118266 5.772125 6.707595 4.675626 0.000000 2.389558 2.469493 4.156005 2.865271 2.538389 5.832746 5.019954 6.988291 8.024952 5.044769 1.435968 0.000000 4.832325 4.455509 4.612885 3.492934 2.405201 5.178098 4.969817 6.089628 6.778187 5.847403 1.421477 2.461953 0.000000 2.779820 3.607703 5.549364 4.229322 3.800277 7.103097 6.393713 8.220307 9.161558 6.398824 2.460315 1.421209 2.812790 0.000000 5.030698 5.160554 5.895796 4.677408 3.715897 6.577536 6.349428 7.470814 8.096351 7.044508 2.463301 2.846369 1.406653 2.440306 0.000000 4.178195 4.823258 6.290891 4.975192 4.265780 7.429496 6.965577 8.439855 9.204294 7.281814 2.849721 2.467867 2.444765 1.408611 1.416708 0.000000 1.409511 1.255220 3.936904 2.877503 3.076535 6.060991 4.943658 7.245000 8.455745 4.539010 2.572286 1.494499 3.846205 2.499513 4.329176 3.805209 0.000000 1.478935 2.704199 5.511559 4.751058 5.349373 7.944831 6.685703 9.184685 10.464613 5.519420 4.963772 3.748911 6.197672 4.200732 6.469685 5.606696 2.436226 0.000000 6.981362 5.638959 2.767885 3.129057 2.828728 1.105964 2.169849 2.184753 2.816648 3.854873 4.042928 5.319299 4.322975 6.477911 5.695178 6.645764 5.803998 7.862176 0.000000 7.621997 6.228224 2.773801 3.718532 3.999853 1.109077 2.188433 2.182313 2.796921 3.223310 5.341906 6.412516 5.891594 7.688383 7.262301 8.063904 6.562967 8.255977 1.784085 0.000000 5.945331 3.991902 2.091558 2.629307 2.389827 2.182674 1.105185 2.813971 4.248050 3.385405 3.684936 4.613474 4.470254 5.939736 5.822172 6.456444 4.621618 6.547744 2.499129 3.099307 0.000000 6.685828 4.771330 2.095685 3.317981 3.713301 2.195272 1.106667 2.808281 4.247073 2.638392 5.090060 5.848751 6.020927 7.252730 7.383804 7.926452 5.541826 7.006334 3.094800 2.553047 1.800106 0.000000 8.918190 7.023508 4.164855 5.201335 5.139728 2.183500 2.785362 1.109651 2.181400 4.822411 6.503054 7.609198 6.974457 8.908856 8.369062 9.251828 7.670185 9.427420 3.099086 2.542230 3.145273 2.574185 0.000000 8.392926 6.528648 4.170495 4.807106 4.303272 2.177865 2.785550 1.108594 2.181117 5.271553 5.497438 6.727580 5.718508 7.900580 7.059170 8.055501 7.049289 9.102611 2.525624 3.094298 2.582035 3.129749 1.776414 0.000000 9.553632 8.114898 5.268080 5.751506 5.275932 2.833326 4.270421 2.196950 1.105971 6.190650 6.328809 7.712190 6.193471 8.736644 7.439416 8.630449 8.328095 10.458269 2.630081 3.155581 4.463468 4.813339 3.107157 2.544482 0.000000 10.596450 8.884476 6.026974 6.773320 6.389222 3.533269 4.758367 2.202055 1.105346 6.831777 7.566080 8.890984 7.577486 10.011386 8.868452 10.013525 9.315396 11.342219 3.829523 3.814455 4.938079 4.931519 2.526557 2.528166 1.787040 0.000000 10.019342 8.519916 5.262366 6.084978 5.980078 2.836411 4.270199 2.198778 1.106320 5.809280 7.222578 8.494839 7.373061 9.661208 8.696674 9.760514 8.861626 10.742700 3.185233 2.610493 4.813697 4.470886 2.548526 3.108041 1.785902 1.787248 0.000000 6.236889 5.189664 2.131428 3.128523 4.206096 3.275240 2.873919 4.587901 5.492423 1.107011 5.371795 5.893050 6.398668 7.213856 7.630838 7.987044 5.537753 6.533356 3.765324 2.716714 3.887708 2.889633 4.602516 5.288930 5.838409 6.457376 5.218961 0.000000 4.565092 3.877767 2.085488 2.400194 3.714731 4.295935 3.454676 5.726108 6.781947 1.100197 4.542450 4.663443 5.768626 5.922874 6.824212 6.888699 4.082607 4.803813 4.506897 4.084328 4.135596 3.673867 5.867589 6.174433 6.965932 7.768577 6.691938 1.799252 0.000000 5.556566 4.176161 2.123615 3.132607 4.247879 3.974711 2.867400 5.097495 6.337981 1.106154 5.349884 5.595676 6.595966 6.972257 7.789078 7.954164 4.851806 5.546012 4.585618 3.823166 3.604532 2.534819 4.922202 5.546166 6.783068 7.178062 6.279649 1.797096 1.798602 0.000000 5.794474 5.159305 4.647665 3.751550 2.562224 4.653289 4.736054 5.409233 5.934089 5.959856 2.159258 3.441715 1.094865 3.907406 2.184866 3.445684 4.718852 7.111933 3.704595 5.404819 4.254803 5.819253 6.377716 5.022164 5.262103 6.694258 6.572938 6.368129 6.045055 6.740744 0.000000 2.424389 3.808573 6.219118 4.930801 4.692737 7.989162 7.163488 9.141599 10.143017 6.910577 3.444226 2.165271 3.906506 1.093883 3.435898 2.176411 2.669140 3.709288 7.431772 8.532245 6.734620 7.941424 9.768113 8.837117 9.762443 11.000855 10.615477 7.781935 6.324310 7.398515 5.001044 0.000000 6.098975 6.230339 6.766713 5.608223 4.575368 7.147561 7.098590 7.919731 8.380103 7.953119 3.451820 3.941992 2.170680 3.435697 1.095711 2.184010 5.423020 7.543182 6.189479 7.842436 6.556445 8.159700 8.883835 7.469363 7.615827 9.093786 9.012372 8.462242 7.776495 8.733334 2.518885 4.346249 0.000000 4.816062 5.726456 7.371002 6.045370 5.360264 8.503650 8.060314 9.494834 10.214611 8.322726 3.944634 3.456084 3.439436 2.174174 2.186245 1.094954 4.668754 6.189451 7.692902 9.129726 7.538455 9.018743 10.324212 9.087653 9.595283 11.008063 10.777937 9.026458 7.874738 8.991924 4.357281 2.508991 2.523481 0.000000 2.133205 2.691897 5.913591 5.219951 5.670801 8.271644 6.920491 9.388281 10.740680 6.042023 5.285001 4.078896 6.493682 4.495515 6.747924 5.878088 2.731189 1.103557 8.237613 8.686203 6.644161 7.176042 9.583949 9.201142 10.770665 11.548689 11.100784 7.111087 5.476262 5.933622 7.403477 3.976960 7.808163 6.432532 0.000000 2.130889 2.677886 4.939451 4.399716 5.222833 7.445334 6.155987 8.705402 10.001406 4.720263 5.124514 4.122963 6.463280 4.851741 6.939162 6.244897 2.724294 1.103430 7.484330 7.655829 6.164483 6.359271 8.857381 8.726781 10.086070 10.887812 10.198910 5.717949 4.000291 4.649065 7.273413 4.541438 8.030255 6.938892 1.794681 0.000000 2.055800 3.773423 6.420608 5.615334 6.234591 8.868297 7.666641 10.161795 11.397192 6.321752 5.735433 4.443723 6.881402 4.632559 6.995568 5.992582 3.320323 1.099418 8.740860 9.118169 7.576519 8.003489 10.425981 10.114067 11.354892 12.306288 11.633800 7.274777 5.493357 6.390118 7.843611 3.950501 8.033899 6.427638 1.817682 1.816448 0.000000 C13H19N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:9,10,18,8,6,16,15,14,13,7,12,11,17,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s8;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5816291 0.2281097 0.1724008 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= 10731 NPrTT= 54391 LenC2= 9383 LenP2D= 29705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.23D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -819.988559068050 -819.886358089020 0.102200979029 -820.205745039825 -0.319386950805 -820.248395774948 -0.042650735123 -820.348542535420 -0.100146760471 -820.359442465190 -0.010899929770 -820.362051856406 -0.002609391216 -820.362619335350 -0.000567478944 -820.362725825554 -0.000106490204 -820.362729537470 -0.000003711916 -820.362947653154 -0.000218115685 -820.362947561309 0.000000091845 -820.362947993987 -0.000000432678 -820.362948115466 -0.000000121479 -820.362948120754 -0.000000005288 -820.362948121983 -0.000000001230 -820.362948122180 -0.000000000196 -820.362948122200 -0.000000000020 -820.362948122189 0.000000000011 -820.362948122 19 8.163796822016e+02 -4.503887105396e+03 1.571661636865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186794. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 5.36D+02 1.60D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.20D+02 2.89D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 6.26D-01 6.30D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.10D-04 1.18D-03. 65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.95D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.99D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 7.56D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 518 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.908 -29.297 218.094 2.708 -1.722 104.483 416.899 -94.683 436.820 15.465 -4.867 181.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2375.800S Sun Mar 4 20:07:17 2018 -18.79377 -18.74461 -14.06810 -14.05986 -14.00891 -10.01726 -9.94172 -9.93899 -9.93424 -9.93180 -9.91829 -9.90740 -9.90601 -9.90220 -9.90110 -9.89540 -9.89516 -9.88349 -0.99291 -0.97742 -0.91397 -0.84978 -0.77555 -0.72645 -0.70134 -0.69604 -0.67060 -0.64868 -0.63793 -0.59813 -0.57137 -0.54497 -0.52486 -0.51875 -0.49254 -0.47185 -0.45162 -0.44587 -0.42456 -0.41705 -0.41605 -0.40859 -0.40292 -0.39185 -0.37946 -0.37642 -0.37206 -0.36521 -0.36089 -0.35456 -0.34728 -0.33876 -0.32660 -0.32291 -0.31570 -0.30918 -0.30334 -0.29851 -0.29413 -0.29214 -0.28279 -0.24358 -0.23967 -0.22692 -0.21256 -0.19416 -0.17609 -0.07759 -0.05524 -0.01751 0.00580 0.05339 0.07685 0.08041 0.08579 0.09740 0.10136 0.10653 0.11401 0.12184 0.12508 0.13806 0.14101 0.14636 0.14844 0.15264 0.16066 0.16394 0.16687 0.16816 0.17508 0.17775 0.18146 0.19010 0.19425 0.19677 0.20359 0.21231 0.21857 0.22301 0.22873 0.23951 0.24634 0.24935 0.25126 0.26268 0.26729 0.27185 0.27565 0.27837 0.28776 0.28950 0.30084 0.30322 0.31363 0.31683 0.32645 0.33154 0.33847 0.34379 0.35444 0.36094 0.37086 0.37668 0.37883 0.39013 0.39322 0.40283 0.40791 0.41861 0.42423 0.43444 0.44067 0.45107 0.45527 0.46596 0.47239 0.47504 0.48967 0.49215 0.50500 0.51975 0.53712 0.57253 0.59817 0.60642 0.62305 0.62795 0.64218 0.66319 0.68373 0.69101 0.70466 0.72049 0.73366 0.74990 0.76455 0.78883 0.82181 0.84065 0.84549 0.85741 0.86982 0.88523 0.90227 0.92073 0.93762 0.94276 0.94922 0.97743 0.99013 0.99565 1.00514 1.02603 1.03261 1.04808 1.05861 1.06882 1.07381 1.08562 1.09765 1.11129 1.11637 1.13236 1.13857 1.15703 1.18172 1.18770 1.20746 1.23732 1.25657 1.27625 1.30404 1.31922 1.44468 1.45917 1.51482 1.53170 1.68468 1.75218 22.28390 22.47581 22.50509 22.51295 22.53616 22.58123 22.58618 22.59749 22.64497 22.66708 22.67844 22.69060 22.78028 31.37256 31.51004 31.57105 41.51576 41.57373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O 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 H H -0.284196 -0.248943 -0.059183 -0.013684 -0.168238 -0.347839 -0.361808 -0.334747 -0.692191 -0.599358 0.106136 0.184133 -0.366501 -0.325475 -0.210254 -0.248547 0.170166 -0.501687 0.234615 0.185466 0.255241 0.202943 0.190833 0.205940 0.215585 0.217684 0.209583 0.225415 0.258309 0.232388 0.244308 0.260829 0.228344 0.229847 0.239081 0.236223 0.229582 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 O O N N N C C C C C C C C C C C C C -0.284196 -0.248943 -0.059183 -0.013684 -0.168238 0.072241 0.096376 0.062026 -0.049339 0.116755 0.106136 0.184133 -0.122193 -0.064646 0.018090 -0.018700 0.170166 0.203199 0.00000 6.46711766e-01 -6.33483472e-01 -4.41009058e-01 2.43908337e+02 -2.92974695e+01 2.18094305e+02 2.70818407e+00 -1.72181918e+00 1.04483323e+02 -14.4332 -2.9701 -0.0007 -0.0005 -0.0003 9.7176 17.6966 26.6875 44.3228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9319 26.2237 44.3027 51.1086 68.2117 88.5417 96.7197 104.0436 107.5229 119.9701 139.8491 145.4495 201.2697 207.8022 222.7429 235.9144 272.9726 300.3878 314.5884 332.6591 362.0035 390.7749 423.9623 451.3749 471.7330 489.0646 552.7626 579.9303 636.0702 650.9901 684.9201 729.8238 755.7433 765.4308 773.3949 780.8811 825.5401 876.1297 890.4500 900.4699 920.9100 930.6164 961.9151 987.2379 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