Gaussian 09 GINC-KIMIK2019 CBGUSER 000013049 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:29ONNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s5;s4;s6;s6;s2;s8;s9;s3s11s12;s4;s5;s7;s7;s7;s2;s8;s9;s1;s10;s10;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1244.inp" -scrdir="/scratch/" chk=000013049.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013049 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 5 22 4 10 19 13 28 29 5 7 14 6 15 8 9 16 17 18 11 20 12 21 23 24 25 13 26 13 27 1.4303 0.972 1.4683 1.4524 1.0195 1.4104 1.0113 1.0113 1.5454 1.5299 1.096 1.5138 1.0937 1.3839 1.3837 1.0964 1.0951 1.0963 1.3949 1.086 1.3949 1.0857 1.0924 1.093 1.097 1.3948 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 13 13 28 2 2 2 5 5 7 1 1 1 4 4 6 5 5 8 4 4 4 16 16 17 6 6 11 6 6 12 2 2 2 23 23 24 8 8 13 9 9 13 3 3 11 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 22 10 19 19 28 29 29 5 7 14 7 14 14 4 6 15 6 15 15 8 9 9 16 17 18 17 18 18 11 20 20 12 21 21 23 24 25 24 25 25 13 26 26 13 27 27 11 12 12 108.674 110.5308 109.6015 109.2852 120.0389 120.0368 119.9234 109.6185 107.9729 106.3795 112.583 111.1128 108.9375 110.0118 106.7664 106.7338 113.6843 111.8404 107.4429 119.2087 119.1874 121.6039 109.743 113.2577 111.8015 106.3846 106.3625 108.9259 119.1971 121.5826 119.2203 119.2029 121.8217 118.9724 114.4314 114.4172 107.1652 110.1556 104.9982 104.6955 119.9976 119.3029 120.6995 119.9967 119.3144 120.6888 119.9839 120.0142 120.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 10 10 10 19 19 19 4 4 4 19 19 19 28 28 29 29 2 2 2 7 7 7 14 14 14 2 2 2 5 5 5 14 14 14 1 1 4 4 15 15 5 5 9 9 5 5 8 8 6 6 20 20 6 6 21 21 8 8 26 26 9 9 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 5 5 5 4 4 4 4 4 4 10 10 10 10 10 10 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 6 15 5 7 14 5 7 14 23 24 25 23 24 25 11 12 11 12 1 6 15 1 6 15 1 6 15 16 17 18 16 17 18 16 17 18 8 9 8 9 8 9 11 20 11 20 12 21 12 21 13 26 13 26 13 27 13 27 3 12 3 12 3 11 3 11 -27.8389 95.9556 -149.3683 -63.4228 59.5495 176.3552 57.0899 -179.9378 -63.1321 66.3932 -62.0595 -177.6424 -54.3083 177.2391 61.6561 -179.8686 0.1963 -0.1988 179.8661 -58.1656 -177.8352 60.2648 -178.3669 61.9635 -59.9365 59.1282 -60.5414 177.5586 162.9137 -78.3708 45.1436 -75.9408 42.7748 166.2892 47.7799 166.4954 -69.9901 115.2373 -64.7692 -123.2671 56.7263 1.0409 -178.9656 -179.9855 0.0556 0.0213 -179.9377 179.9987 0.6294 -0.0081 -179.3773 -0.0143 -179.9841 179.9456 -0.0241 -0.0121 -179.8798 179.3753 -0.4924 -179.9406 -0.0054 0.0287 179.9639 179.9539 0.0187 -0.1803 179.8846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5715 LenP2D= 19534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.19D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00335 0.00412 0.00506 0.00615 0.00954 0.01506 0.01550 0.01591 0.01970 0.02144 0.02156 0.02157 0.02179 0.02211 0.02247 0.02323 0.02464 0.04059 0.04628 0.05071 0.05481 0.05651 0.05996 0.06345 0.06999 0.07653 0.08524 0.11899 0.15120 0.15673 0.15784 0.15963 0.15996 0.16000 0.16000 0.16009 0.16017 0.16041 0.16082 0.16177 0.17157 0.17838 0.18370 0.20296 0.20767 0.21971 0.23001 0.23626 0.24685 0.25032 0.27044 0.29068 0.30272 0.31776 0.33557 0.33902 0.34089 0.34178 0.34241 0.34409 0.34426 0.34665 0.35156 0.35186 0.35271 0.35586 0.36190 0.39095 0.41852 0.42345 0.43464 0.44015 0.44861 0.45739 0.45761 0.46272 0.46485 0.48143 0.49574 0.53591 RFO step: Lambda=-4.81103643D-08. 1 2 0.00069679 0.00000052 0.00000047 0.00000009 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 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 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 2.81429 1.87146 2.80079 2.79156 1.94499 2.63967 1.91893 1.91893 2.96205 2.91043 2.09573 2.86462 2.10259 2.67904 2.68658 2.08470 2.09035 2.08612 2.66187 2.07450 2.65809 2.07150 2.11048 2.08680 2.08782 2.69296 2.07337 2.69627 2.07383 1.88668 2.04851 1.89702 1.93321 2.10903 2.10959 2.06446 1.96996 1.95139 1.85128 1.94472 1.84894 1.89032 1.81058 1.94472 1.90672 1.99181 1.90030 1.90654 2.11928 2.10732 2.05649 1.93042 1.95581 1.90940 1.87914 1.89914 1.88858 2.12170 2.08301 2.07847 2.11755 2.07847 2.08711 2.00926 1.92381 1.89504 1.88240 1.87663 1.87158 2.10059 2.09465 2.08793 2.10394 2.09421 2.08504 2.10959 2.10751 2.06606 -2.93457 -0.78394 1.32423 -1.21641 0.99260 3.04968 0.99366 -3.08052 -1.02344 0.99627 -1.13742 3.10042 -1.19601 2.95349 0.90814 3.13912 -0.00827 0.01315 -3.13423 -0.87672 -2.99611 1.15219 -3.08928 1.07451 -1.06037 1.14178 -0.97762 -3.11250 2.97219 -1.21406 0.88050 -1.08833 1.00860 3.10317 0.93863 3.03556 -1.15306 2.28489 -0.87185 -1.95485 1.17159 0.17662 -2.98013 3.11662 -0.02247 -0.01025 3.13385 -3.12033 0.03342 0.00665 -3.12279 0.00579 3.14131 -3.13830 -0.00278 0.00140 -3.13767 3.13078 -0.00829 3.13840 0.00247 0.00286 -3.13307 3.14125 -0.00600 -0.00286 3.13308 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00011 -0.00002 0.00005 -0.00004 0.00005 0.00005 0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00003 0.00005 0.00003 0.00000 0.00004 0.00001 0.00003 0.00001 -0.00007 0.00005 -0.00001 0.00009 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00003 -0.00005 0.00008 0.00002 -0.00005 0.00004 0.00007 0.00005 -0.00008 -0.00003 -0.00004 0.00006 -0.00002 -0.00003 -0.00003 0.00006 0.00004 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00032 0.00037 0.00041 -0.00046 -0.00053 -0.00051 -0.00030 -0.00037 -0.00035 -0.00033 -0.00027 -0.00029 -0.00044 -0.00038 -0.00040 0.00006 0.00007 -0.00011 -0.00010 0.00017 0.00014 0.00020 0.00020 0.00016 0.00022 0.00016 0.00012 0.00018 -0.00004 -0.00003 -0.00003 -0.00011 -0.00010 -0.00010 -0.00003 -0.00002 -0.00002 -0.00054 -0.00035 -0.00055 -0.00036 -0.00064 -0.00045 0.00018 0.00023 0.00000 0.00005 -0.00016 -0.00009 0.00003 0.00009 -0.00002 0.00001 -0.00007 -0.00004 -0.00004 -0.00001 -0.00010 -0.00007 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00005 0.00006 -0.00006 -0.00007 -0.00005 -0.00005 0.00000 0.00000 0.00002 0.00005 0.00005 -0.00007 0.00006 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00002 -0.00006 0.00003 0.00007 0.00001 -0.00004 0.00002 0.00000 0.00003 0.00001 0.00023 0.00006 0.00009 0.00023 0.00002 0.00003 -0.00004 -0.00004 0.00002 0.00000 0.00012 -0.00008 -0.00004 0.00015 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00000 0.00007 -0.00006 -0.00004 0.00000 0.00007 0.00001 -0.00001 -0.00003 0.00005 -0.00007 0.00001 0.00004 -0.00008 0.00004 0.00003 0.00006 0.00000 -0.00017 0.00001 0.00007 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00108 -0.00098 -0.00107 -0.00057 -0.00042 -0.00046 -0.00013 0.00002 -0.00002 -0.00092 -0.00076 -0.00088 -0.00130 -0.00114 -0.00126 0.00039 0.00041 -0.00045 -0.00042 -0.00032 -0.00043 -0.00028 -0.00042 -0.00053 -0.00037 -0.00039 -0.00049 -0.00034 -0.00013 -0.00015 -0.00013 -0.00007 -0.00009 -0.00007 -0.00012 -0.00014 -0.00013 0.00037 0.00021 0.00056 0.00041 0.00041 0.00025 -0.00012 -0.00011 0.00003 0.00004 0.00014 0.00018 0.00000 0.00003 -0.00004 -0.00009 -0.00005 -0.00010 -0.00001 -0.00007 -0.00004 -0.00010 0.00005 0.00003 0.00010 0.00007 -0.00003 0.00000 0.00003 0.00005 -0.00002 0.00006 -0.00001 -0.00008 -0.00005 -0.00007 0.00000 0.00000 -0.00009 0.00003 0.00010 -0.00011 0.00011 0.00007 0.00002 -0.00002 0.00003 0.00002 -0.00004 0.00003 -0.00006 0.00005 0.00012 0.00005 -0.00004 0.00006 0.00001 0.00006 0.00002 0.00016 0.00011 0.00007 0.00032 0.00002 0.00002 -0.00003 -0.00008 0.00006 -0.00003 0.00007 0.00000 -0.00002 0.00010 0.00004 0.00008 0.00005 -0.00016 -0.00010 -0.00004 0.00013 -0.00009 -0.00008 -0.00003 0.00013 0.00005 -0.00003 -0.00004 0.00007 -0.00009 0.00003 0.00004 -0.00007 0.00003 0.00009 0.00001 0.00000 -0.00022 0.00001 0.00011 -0.00001 0.00004 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00006 -0.00076 -0.00061 -0.00066 -0.00103 -0.00095 -0.00097 -0.00043 -0.00036 -0.00037 -0.00125 -0.00103 -0.00117 -0.00173 -0.00151 -0.00165 0.00045 0.00049 -0.00056 -0.00052 -0.00015 -0.00029 -0.00008 -0.00022 -0.00036 -0.00015 -0.00023 -0.00037 -0.00016 -0.00017 -0.00018 -0.00017 -0.00017 -0.00019 -0.00017 -0.00015 -0.00016 -0.00015 -0.00018 -0.00014 0.00002 0.00005 -0.00023 -0.00019 0.00006 0.00013 0.00003 0.00009 -0.00001 0.00008 0.00003 0.00012 -0.00006 -0.00008 -0.00012 -0.00014 -0.00005 -0.00007 -0.00014 -0.00017 0.00008 0.00004 0.00009 0.00006 -0.00002 0.00001 0.00000 0.00004 2.81427 1.87152 2.80077 2.79148 1.94494 2.63959 1.91893 1.91893 2.96196 2.91046 2.09583 2.86451 2.10270 2.67911 2.68660 2.08468 2.09038 2.08614 2.66183 2.07453 2.65804 2.07155 2.11060 2.08685 2.08777 2.69302 2.07337 2.69633 2.07385 1.88684 2.04862 1.89710 1.93353 2.10906 2.10961 2.06443 1.96988 1.95145 1.85125 1.94480 1.84894 1.89029 1.81068 1.94477 1.90680 1.99186 1.90014 1.90643 2.11923 2.10745 2.05640 1.93035 1.95578 1.90953 1.87918 1.89911 1.88853 2.12177 2.08292 2.07849 2.11759 2.07840 2.08714 2.00935 1.92382 1.89504 1.88217 1.87664 1.87170 2.10058 2.09470 2.08789 2.10397 2.09421 2.08499 2.10964 2.10753 2.06601 -2.93533 -0.78455 1.32357 -1.21744 0.99165 3.04871 0.99323 -3.08087 -1.02381 0.99502 -1.13845 3.09925 -1.19774 2.95197 0.90649 3.13957 -0.00778 0.01259 -3.13475 -0.87686 -2.99641 1.15211 -3.08949 1.07415 -1.06052 1.14155 -0.97799 -3.11266 2.97203 -1.21424 0.88033 -1.08850 1.00841 3.10299 0.93848 3.03539 -1.15321 2.28472 -0.87199 -1.95484 1.17164 0.17639 -2.98032 3.11668 -0.02234 -0.01023 3.13394 -3.12034 0.03351 0.00667 -3.12267 0.00573 3.14123 -3.13842 -0.00292 0.00135 -3.13774 3.13063 -0.00846 3.13848 0.00251 0.00295 -3.13302 3.14123 -0.00598 -0.00285 3.13312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.005048 0.000697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.618919e-08 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 5 22 4 10 19 13 28 29 5 7 14 6 15 8 9 16 17 18 11 20 12 21 23 24 25 13 26 13 27 1.4893 0.9903 1.4821 1.4772 1.0292 1.3969 1.0155 1.0155 1.5675 1.5401 1.109 1.5159 1.1126 1.4177 1.4217 1.1032 1.1062 1.1039 1.4086 1.0978 1.4066 1.0962 1.1168 1.1043 1.1048 1.4251 1.0972 1.4268 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 10 13 13 28 2 2 2 5 5 7 1 1 1 4 4 6 5 5 8 4 4 4 16 16 17 6 6 11 6 6 12 2 2 2 23 23 24 8 8 13 9 9 13 3 3 11 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 22 10 19 19 28 29 29 5 7 14 7 14 14 4 6 15 6 15 15 8 9 9 16 17 18 17 18 18 11 20 20 12 21 21 23 24 25 24 25 25 13 26 26 13 27 27 11 12 12 108.0988 117.3711 108.6915 110.765 120.8388 120.8707 118.2847 112.8705 111.8065 106.0705 111.4245 105.9365 108.3072 103.7388 111.4245 109.2468 114.1222 108.8793 109.2365 121.4255 120.7408 117.8282 110.6052 112.0598 109.4006 107.6666 108.8126 108.2074 121.5644 119.3479 119.0875 121.3264 119.0875 119.5825 115.1222 110.2263 108.5777 107.8533 107.5229 107.2339 120.3549 120.0148 119.6293 120.5466 119.9895 119.4638 120.8709 120.7516 118.3767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 10 10 10 19 19 19 4 4 4 19 19 19 28 28 29 29 2 2 2 7 7 7 14 14 14 2 2 2 5 5 5 14 14 14 1 1 4 4 15 15 5 5 9 9 5 5 8 8 6 6 20 20 6 6 21 21 8 8 26 26 9 9 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 5 5 5 4 4 4 4 4 4 10 10 10 10 10 10 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 6 15 5 7 14 5 7 14 23 24 25 23 24 25 11 12 11 12 1 6 15 1 6 15 1 6 15 16 17 18 16 17 18 16 17 18 8 9 8 9 8 9 11 20 11 20 12 21 12 21 13 26 13 26 13 27 13 27 3 12 3 12 3 11 3 -168.1386 -44.9164 75.8728 -69.6951 56.872 174.7338 56.9324 -176.5006 -58.6387 57.082 -65.1693 177.641 -68.5263 169.2224 52.0327 179.8582 -0.4738 0.7537 -179.5783 -50.2321 -171.6645 66.0155 -177.0025 61.5651 -60.7549 65.4191 -56.0133 -178.3332 170.2942 -69.5608 50.4489 -62.3565 57.7886 177.7983 53.7795 173.9245 -66.0658 130.9147 -49.9534 -112.0047 67.1272 10.1194 -170.7486 178.569 -1.2874 -0.5874 179.5562 -178.7815 1.9151 0.3809 -178.9226 0.3318 179.9838 -179.8114 -0.1594 0.0802 -179.7751 179.3802 -0.475 179.8171 0.1414 0.1638 -179.512 179.9803 -0.3436 -0.1636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:29ONNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s5;s4;s6;s6;s2;s8;s9;s3s11s12;s4;s5;s7;s7;s7;s2;s8;s9;s1;s10;s10;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854474 0.000000 6.255991 7.885934 0.000000 2.438564 1.468308 6.468887 0.000000 1.430257 2.463297 5.691586 1.545374 0.000000 2.363554 3.830200 4.177782 2.561102 1.513805 0.000000 3.804402 2.425465 6.462720 1.529911 2.558258 3.096666 0.000000 3.393221 4.825873 3.705043 3.637694 2.500265 1.383877 3.782639 0.000000 2.947942 4.426862 3.705301 3.078740 2.499819 1.383671 3.668574 2.415900 0.000000 3.453171 1.452402 8.385567 2.400258 2.903462 4.308876 2.821853 4.958794 5.239894 0.000000 4.551544 6.095685 2.429206 4.797668 3.782056 2.396744 4.801705 1.394947 2.789734 6.314435 0.000000 4.230038 5.784826 2.429655 4.388882 3.781724 2.396597 4.712185 2.789732 1.394899 6.537421 2.415995 0.000000 4.889331 6.499569 1.410402 5.102155 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13230 0.85948 0.94351 0.90639 1.33008 1.02644 1.10775 0.51442 0.27837 0.31598 1.15940 0.83089 0.84285 0.74380 0.98463 0.97878 1.08216 0.21025 0.12398 0.27113 1.15902 0.83143 0.80872 0.75710 0.95050 1.18108 1.02450 0.21332 0.50571 0.27512 1.17436 0.81406 0.73422 0.56996 0.80236 0.89478 0.90240 0.03371 0.18314 0.11946 1.17435 0.81388 0.73819 0.62111 0.90988 0.72178 0.95310 0.13163 0.04109 0.24769 1.17428 0.81391 0.75390 0.33215 0.90549 0.83149 0.90154 -0.18187 0.07902 -0.29649 1.17420 0.81428 0.72487 0.69175 0.93855 0.86325 0.92807 0.25463 0.13023 0.23118 1.17434 0.81400 0.75196 0.54247 0.92576 0.80303 0.91080 0.13872 0.22881 0.20128 1.17432 0.81399 0.75083 0.52136 0.92726 0.80865 0.90860 0.11905 0.23855 0.14410 1.17419 0.81437 0.73061 0.69785 0.93265 0.93381 0.84973 0.22774 0.21084 0.12923 1.17427 0.81410 0.74439 0.52437 0.92699 0.83652 0.89501 0.15913 0.24153 0.11363 1.17427 0.81409 0.74394 0.53347 0.92471 0.83321 0.90074 0.14938 0.22693 0.15171 1.17441 0.81407 0.77023 0.28740 0.82642 0.82315 0.92780 -0.06797 0.09171 -0.16303 0.52428 0.22585 0.52539 0.23345 0.51333 0.24725 0.51531 0.26696 0.51092 0.24710 0.51376 0.24465 0.52150 0.24440 0.52284 0.25038 0.50032 0.16644 0.52219 0.25928 0.51777 0.23786 0.51769 0.25142 0.52020 0.25841 0.52039 0.25912 0.49838 0.20246 0.49824 0.20233 2.3804 0.9632 0.7582 2.6775 -65.8305 -81.7006 -75.5315 3.4650 3.9206 -9.1085 8.5237 -7.3464 -1.1773 3.4650 3.9206 -9.1085 136.8671 -7.8418 -1.2409 -4.0507 2.4287 -11.4875 24.2217 -1.5929 10.1055 -1.4306 -2726.2425 -459.7943 -409.5224 117.1500 111.0695 14.1742 -13.5776 -2.3655 -7.8997 -593.8234 -577.0208 -144.2871 -56.7579 -30.4040 4.3423 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 0 164.11979999999994 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:29ONNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s5;s4;s6;s6;s2;s8;s9;s3s11s12;s4;s5;s7;s7;s7;s2;s8;s9;s1;s10;s10;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768766 0.000000 6.487179 8.004486 0.000000 2.404907 1.482114 6.563255 0.000000 1.489256 2.541523 5.783471 1.567451 0.000000 2.482953 3.892538 4.267795 2.587849 1.515890 0.000000 3.802582 2.502913 6.520135 1.540136 2.567592 3.104941 0.000000 3.662906 4.923181 3.738012 3.632033 2.559052 1.417685 3.666661 0.000000 3.000025 4.545567 3.738083 3.239361 2.553873 1.421675 3.866757 2.431613 0.000000 3.537590 1.477229 8.796735 2.528249 3.188616 4.621501 3.030962 5.357586 5.572944 0.000000 4.833505 6.201149 2.454531 4.823345 3.859161 2.466702 4.725613 1.408600 2.819301 6.725905 0.000000 4.345110 5.901917 2.454610 4.531354 3.852759 2.465576 4.883461 2.815289 1.406603 6.898193 2.449332 0.000000 5.130312 6.637111 1.396852 5.211504 4.386645 2.870944 5.266948 2.458403 2.460552 7.418457 1.425051 1.426804 0.000000 2.626790 2.082444 6.351028 1.109012 2.154390 2.758493 2.162163 3.992486 2.882632 3.425370 4.982898 4.139148 5.061354 0.000000 2.132671 2.841111 6.245358 2.196250 1.112643 2.155757 2.808809 2.633985 3.455186 2.934962 4.039597 4.618395 4.873030 3.077608 0.000000 4.170376 3.450523 5.596452 2.187439 2.837576 2.791162 1.103176 3.168682 3.383626 4.088466 3.980433 4.155281 4.427912 2.464439 3.202880 0.000000 4.141778 2.870548 6.883690 2.208010 2.824323 3.452629 1.106164 3.688299 4.499927 2.840039 4.829421 5.478470 5.635806 3.100702 2.611497 1.783608 0.000000 4.574506 2.681749 7.343722 2.172597 3.520935 4.118193 1.103925 4.735785 4.693388 3.222659 5.715764 5.680812 6.149608 2.527661 3.801848 1.794736 1.790349 0.000000 2.355901 1.029243 8.212333 2.057604 2.713250 4.083640 3.385574 5.253754 4.578379 2.078374 6.515194 5.977570 6.842491 2.344082 3.138216 4.215108 3.800527 3.622086 0.000000 3.954061 4.949347 4.617826 3.833451 2.766760 2.177262 3.708198 1.097777 3.429806 5.072714 2.166275 3.913035 3.446786 4.454746 2.379506 3.401588 3.400322 4.792798 5.368761 0.000000 2.773279 4.252785 4.620196 3.141166 2.751402 2.176704 4.056310 3.425867 1.096193 5.467114 3.915436 2.168542 3.450491 2.495190 3.812678 3.756484 4.839924 4.720843 4.114375 4.337339 0.000000 0.990336 3.738855 6.184240 3.273394 2.028547 2.553734 4.553956 3.556204 3.004722 4.374816 4.605455 4.186455 4.884114 3.460455 2.487646 4.778374 4.814119 5.417333 3.310486 3.882721 2.922922 0.000000 3.283731 2.197800 8.556404 2.870509 2.951503 4.375687 3.421335 4.947594 5.493318 1.116817 6.352696 6.787182 7.176545 3.874408 2.370819 4.357986 3.010154 3.900785 2.569303 4.520561 5.526419 3.939770 0.000000 4.369387 2.128290 8.932764 2.848564 3.693202 4.958308 2.751883 5.513648 5.962871 1.104287 6.829766 7.198844 7.596700 3.779700 3.359388 3.828668 2.350411 2.757468 2.984114 5.141947 5.967787 5.197555 1.795254 0.000000 4.179727 2.107789 9.823786 3.447715 4.128364 5.607500 4.036883 6.408673 6.477855 1.104826 7.784325 7.839955 8.438028 4.189103 3.909702 5.114349 3.891757 4.051033 2.365796 6.126004 6.250075 5.007817 1.791908 1.778489 0.000000 5.761913 7.044803 2.695394 5.701244 4.733906 3.456062 5.429962 2.175805 3.916451 7.415299 1.097178 3.446605 2.186447 5.961720 4.718863 4.674524 5.365416 6.410855 7.419831 2.491132 5.012567 5.494959 6.966910 7.429596 8.489114 0.000000 5.025174 6.574543 2.692001 5.260451 4.726990 3.456303 5.675049 3.912686 2.173939 7.694479 3.445436 1.097422 2.186426 4.677114 5.586265 4.939371 6.380746 6.357493 6.568564 5.010429 2.496317 4.864667 7.663832 8.028140 8.582649 4.356696 0.000000 6.937024 8.484116 1.015453 7.055016 6.362071 4.866339 7.091106 4.560328 4.068568 9.395904 3.377019 2.670568 2.106322 6.694603 6.944535 6.157835 7.570767 7.842884 8.630221 5.511545 4.778547 6.638135 9.223830 9.570526 10.391479 3.707749 2.474957 0.000000 7.165408 8.635594 1.015452 7.192179 6.366344 4.868230 7.014448 4.071783 4.562304 9.307577 2.672345 3.377794 2.106642 7.092496 6.684427 6.074530 7.249469 7.860440 8.904167 4.778334 5.514837 6.835381 9.002253 9.376568 10.362779 2.480815 3.704520 1.743418 0.000000 1.9641375 0.3710249 0.3557761 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= 159 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5686 LenP2D= 19312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.83D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -574.298860968419 -574.386285889476 -0.087424921057 -574.579174881461 -0.192888991985 -574.584568537144 -0.005393655683 -574.590653396266 -0.006084859123 -574.591282925367 -0.000629529101 -574.591304940256 -0.000022014889 -574.591307757774 -0.000002817518 -574.591313649481 -0.000005891706 -574.591313831784 -0.000000182303 -574.591313840285 -0.000000008501 -574.591313879667 -0.000000039382 -574.591313883309 -0.000000003642 -574.591313883391 -0.000000000082 -574.591313883412 -0.000000000021 -574.591313883420 -0.000000000008 -574.591313883 16 5.725804607327e+02 -2.958821846326e+03 1.001810449374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.36524389e-01 3.78968138e-01 2.98281922e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015194730 -0.027447259 -0.018690822 -0.003051776 0.007013098 0.008172638 -0.010398344 -0.001506100 -0.000923077 -0.008509338 0.012036488 -0.008064783 0.029641325 0.014769811 0.010584395 -0.038936109 0.005591947 -0.006336230 0.015707046 0.004946588 0.008339118 0.013712804 0.006617091 -0.006124005 0.015134671 -0.003373948 0.011820010 -0.033633854 -0.004192343 -0.008941456 -0.002145356 0.007521775 -0.016956787 -0.006602464 -0.009597240 0.016447948 0.037070742 0.006194182 0.003059991 0.007235724 -0.005086274 0.006010598 -0.006100624 0.002545226 -0.003519121 0.006219064 0.001435436 0.001112545 -0.000646410 0.001335578 -0.005017544 -0.006272496 -0.001515620 0.001444905 -0.004923578 -0.009703373 0.000911722 -0.005038659 0.001137419 -0.004880721 -0.004538321 -0.002891131 0.004367823 -0.001080104 -0.010424172 0.015386070 0.007882508 -0.000223622 -0.011903333 0.004955213 0.003617411 0.003408502 -0.007923530 -0.000753976 -0.001735046 0.005516908 0.002667669 -0.003764593 0.005078994 -0.001508996 0.005023764 0.003426700 -0.000286715 0.001760039 0.003413993 0.001081051 -0.000992552 0.038936109 0.010904838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.618470196929 -574.618479119152 -0.000008922223 -574.618479029638 0.000000089514 -574.618479183164 -0.000000153525 -574.618479187395 -0.000000004231 -574.618479189215 -0.000000001821 -574.618479189393 -0.000000000177 -574.618479189386 0.000000000007 -574.618479189 8 5.716621502743e+02 -2.924789291245e+03 9.855149932102e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749805 -14.008566 -13.959235 -9.950186 -9.938554 -9.914040 -9.901171 -9.898834 -9.898215 -9.898096 -9.896748 -9.894964 -9.869645 -0.915158 -0.840179 -0.800468 -0.760131 -0.689311 -0.670916 -0.653322 -0.600084 -0.587651 -0.555089 -0.533224 -0.492841 -0.474290 -0.472946 -0.446029 -0.435355 -0.409335 -0.388938 -0.386473 -0.373145 -0.368277 -0.363228 -0.343104 -0.338054 -0.329755 -0.323279 -0.309580 -0.297101 -0.295100 -0.286567 -0.269609 -0.263766 -0.222372 -0.214293 -0.174375 -0.145759 -0.033148 -0.019932 0.054996 0.060412 0.096453 0.097748 0.102128 0.104251 0.108133 0.119364 0.128330 0.129680 0.149658 0.154524 0.159618 0.164384 0.172278 0.174965 0.185132 0.189402 0.197417 0.206188 0.214072 0.222233 0.231840 0.233465 0.252015 0.266013 0.275375 0.289404 0.291905 0.302149 0.310879 0.322224 0.336942 0.345541 0.355387 0.357999 0.361541 0.369991 0.380665 0.392683 0.395306 0.406820 0.416813 0.422181 0.433127 0.437971 0.443827 0.456605 0.466570 0.475750 0.491328 0.499924 0.516759 0.530284 0.550769 0.585440 0.615208 0.628493 0.640007 0.648552 0.663215 0.685695 0.716725 0.728082 0.746374 0.788680 0.806094 0.810529 0.842905 0.882539 0.903307 0.912815 0.932269 0.945892 0.960505 0.973134 0.982666 1.028015 1.039372 1.055077 1.059661 1.086383 1.108401 1.118562 1.136194 1.146379 1.162359 1.169559 1.197320 1.203594 1.253909 1.328803 1.383326 1.399944 1.420321 1.486318 1.503737 1.735381 22.311354 22.518231 22.561296 22.583151 22.599621 22.639925 22.670971 22.688437 22.727186 22.788830 31.492272 31.527510 41.528261 29.118473 22.047158 22.049400 15.958020 15.958890 15.959532 15.954992 15.954657 15.955075 15.955089 15.954642 15.958559 15.956458 2.498138 1.849254 1.773059 1.570168 1.610331 1.591631 1.603086 1.507245 1.536791 1.373256 1.577077 1.406317 1.217058 1.409330 1.608628 1.184466 1.318775 1.324500 1.250369 1.336118 1.212718 1.349407 1.084639 1.046518 1.382127 1.232030 1.367019 1.370014 1.370266 1.398520 1.416217 1.727828 1.242525 2.053228 1.534024 1.717455 1.356027 1.642539 1.298086 1.464998 1.490719 1.167618 1.311140 1.192964 1.351171 1.257769 1.177721 1.260634 1.420513 1.276105 1.290360 1.459963 1.137054 1.245019 1.477781 1.286661 1.569042 1.250349 1.158434 1.066847 1.533564 1.509028 1.524816 1.217053 1.321599 1.373897 1.428636 1.347985 1.279272 1.738923 1.321762 1.434750 1.812979 1.631157 1.995622 1.907535 2.075694 1.921920 1.867212 2.087867 1.877355 1.996819 2.180141 2.445812 2.090147 1.746296 2.262801 1.935755 2.035276 2.051183 2.053565 2.005504 2.078446 2.331324 2.129201 2.302869 2.917429 2.445697 2.166993 2.208314 2.213660 2.251768 2.439378 2.578077 2.689168 2.523206 2.810751 2.758814 3.110098 2.949741 2.929244 2.976418 3.021896 2.907429 2.996967 2.781071 2.872210 3.055373 2.861571 2.611622 2.643627 2.616625 2.754139 2.678270 2.674106 2.605188 2.880650 2.568425 2.802385 2.778137 2.835049 3.213766 3.252449 3.276192 3.599860 4.714698 57.410833 57.413394 57.399667 57.406567 57.403476 57.397780 57.385726 57.387258 57.398910 57.382031 80.070901 80.072312 105.848956 5.716621502743D+02 PT2848.100S 2017-04-21T04:14:22.000+02:00 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.414724 -0.227860 -0.706508 -0.228461 -0.352706 0.686573 -0.751022 -0.491169 -0.406696 -0.701023 -0.429934 -0.452450 0.515812 0.249869 0.241154 0.239426 0.217729 0.241985 0.241593 0.234100 0.226785 0.333235 0.218539 0.244375 0.230892 0.221399 0.220488 0.299158 0.299438 0.00000 -9.91404 -9.90117 -9.89883 -9.89821 -9.89810 -9.89675 -9.89496 -9.86964 -0.91516 -0.84018 -0.80047 -0.76013 -0.68931 -0.67092 -0.65332 -0.60008 -0.58765 -0.55509 -0.53322 -0.49284 -0.47429 -0.47295 -0.44603 -0.43535 -0.40934 -0.38894 -0.38647 -0.37314 -0.36828 -0.36323 -0.34310 -0.33805 -0.32976 -0.32328 -0.30958 -0.29710 -0.29510 -0.28657 -0.26961 -0.26377 -0.22237 -0.21429 -0.17438 -0.14576 -0.03315 -0.01993 0.05500 0.06041 0.09645 0.09775 0.10213 0.10425 0.10813 0.11936 0.12833 0.12968 0.14966 0.15452 0.15962 0.16438 0.17228 0.17496 0.18513 0.18940 0.19742 0.20619 0.21407 0.22223 0.23184 0.23347 0.25201 0.26601 0.27538 0.28940 0.29191 0.30215 0.31088 0.32222 0.33694 0.34554 0.35539 0.35800 0.36154 0.36999 0.38066 0.39268 0.39531 0.40682 0.41681 0.42218 0.43313 0.43797 0.44383 0.45660 0.46657 0.47575 0.49133 0.49992 0.51676 0.53028 0.55077 0.58544 0.61521 0.62849 0.64001 0.64855 0.66321 0.68570 0.71673 0.72808 0.74637 0.78868 0.80609 0.81053 0.84290 0.88254 0.90331 0.91282 0.93227 0.94589 0.96050 0.97313 0.98267 1.02802 1.03937 1.05508 1.05966 1.08638 1.10840 1.11856 1.13619 1.14638 1.16236 1.16956 1.19732 1.20359 1.25391 1.32880 1.38333 1.39994 1.42032 1.48632 1.50374 1.73538 22.31135 22.51823 22.56130 22.58315 22.59962 22.63992 22.67097 22.68844 22.72719 22.78883 31.49227 31.52751 41.52826 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 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-0.17370 -0.27131 -0.43071 0.11504 -0.35924 0.42462 0.16914 0.38545 -0.07177 -0.24551 -0.04012 -0.01454 0.05701 0.04467 0.13057 0.13774 -0.26624 0.43893 -0.12385 0.01103 0.09697 -0.35315 0.98518 -2.22690 -0.55453 0.07935 0.17876 -1.07329 0.84629 0.27177 -0.34178 0.48533 0.19642 0.62978 -0.51609 -0.05730 -0.12964 0.12866 -0.13768 -0.12236 -0.02083 0.47754 0.06424 0.07177 0.24944 -0.08571 -0.30673 0.03813 0.10614 -0.05354 0.35715 0.38134 -0.27406 -0.00885 -0.03781 -0.01164 0.02831 0.02549 -0.02101 -0.01117 -0.01517 -0.01240 -0.00759 -0.00777 0.00851 -0.02333 -0.00311 -0.00065 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13236 0.85947 0.94226 0.92861 1.20217 0.96458 1.26626 0.43648 0.25445 0.48434 1.15937 0.83102 0.83543 0.75135 0.94288 1.01212 1.08482 0.16442 0.20187 0.30382 1.15902 0.83143 0.80967 0.75588 0.95671 1.16082 1.03921 0.20670 0.47501 0.30023 1.17442 0.81408 0.73476 0.55650 0.79140 0.87831 0.90239 0.02301 0.08108 0.15841 1.17446 0.81391 0.73647 0.63545 0.88833 0.71315 0.93860 0.10784 0.02767 0.22992 1.17434 0.81401 0.74747 0.40263 0.89148 0.83351 0.88177 -0.15629 0.15012 -0.21287 1.17423 0.81433 0.72369 0.69760 0.93084 0.86426 0.91971 0.24398 0.14274 0.22870 1.17440 0.81403 0.75119 0.55825 0.91490 0.80129 0.89158 0.11564 0.21994 0.20498 1.17439 0.81401 0.75116 0.54683 0.91866 0.80684 0.88409 0.07909 0.23468 0.16014 1.17427 0.81443 0.73113 0.69642 0.89730 0.93235 0.84882 0.19221 0.22098 0.14981 1.17431 0.81416 0.74314 0.53562 0.91505 0.83955 0.87915 0.15381 0.23922 0.11703 1.17432 0.81414 0.74305 0.54609 0.91477 0.83354 0.88478 0.13104 0.21922 0.15488 1.17445 0.81412 0.76897 0.31770 0.82456 0.82134 0.90688 -0.06420 0.07749 -0.12848 0.51759 0.24122 0.51725 0.28311 0.50978 0.25329 0.51160 0.28326 0.50885 0.25366 0.50192 0.21401 0.51631 0.25574 0.51452 0.23168 0.48732 0.17061 0.51324 0.29011 0.51490 0.25445 0.51332 0.26675 0.51540 0.27029 0.51538 0.27000 0.49574 0.19980 0.49583 0.20046 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.470955 -0.287114 -0.694675 -0.114348 -0.265786 0.473836 -0.740074 -0.446207 -0.369886 -0.657724 -0.411036 -0.415815 0.487178 0.241186 0.199634 0.236925 0.205138 0.237486 0.284066 0.227954 0.253802 0.342072 0.196656 0.230645 0.219935 0.214306 0.214619 0.304464 0.303718 0.00000 1.66281206e+00 8.70221316e-02 -4.88255223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2264 0.2212 -1.2410 4.4104 -65.5987 -79.5289 -76.0317 1.7904 7.0712 -3.5251 8.1211 -5.8091 -2.3120 1.7904 7.0712 -3.5251 152.3308 -18.8750 -11.1363 6.4376 9.1766 -9.8964 24.6490 -6.6677 -8.5601 -8.8588 -2789.5494 -483.0897 -378.6175 144.6556 106.4950 28.1404 36.6831 -11.4406 5.9244 -660.7806 -615.9721 -137.3063 -55.1602 -16.5050 13.6031 0 -574.6184792 8.479E-9 2.798E-5 6.0378258,-4.3189407,-1.7188852,1.3311261,5.2572744,-2.6207901 C01 [X(C10H16N2O1)] 1.6628121 0.0870221 -0.4882552 @ 0.000008179 0.000030379 0.000000160 0.000000452 -0.000022334 -0.000038436 -0.000049393 0.000000830 0.000016069 0.000018820 0.000002332 -0.000088178 -0.000004729 -0.000008020 0.000079501 -0.000082701 -0.000035487 0.000017522 0.000013017 0.000026397 0.000031125 0.000068497 0.000005327 0.000008025 0.000069435 0.000023630 -0.000006899 -0.000042870 -0.000009496 0.000039805 -0.000047941 0.000007051 -0.000016610 -0.000065546 -0.000023307 0.000006834 0.000077055 0.000005361 0.000010442 0.000001941 -0.000008633 0.000020442 -0.000000565 0.000020588 -0.000032608 -0.000007678 -0.000005596 -0.000002601 -0.000002257 0.000002883 -0.000009265 -0.000002244 0.000007188 -0.000008444 -0.000016423 0.000022882 0.000017398 -0.000008731 0.000004861 -0.000000528 -0.000019720 -0.000010325 0.000004717 0.000011922 -0.000040632 -0.000023755 0.000023423 0.000020545 -0.000034266 0.000009413 0.000011433 -0.000014796 0.000020522 -0.000002049 -0.000011650 0.000012330 -0.000005864 0.000007400 0.000001220 -0.000001035 0.000010156 0.000004780 -0.000008418 0.000007662 0.000009791 -0.000010490 0.000010777 164.11979999999994 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:29ONNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s5;s4;s6;s6;s2;s8;s9;s3s11s12;s4;s5;s7;s7;s7;s2;s8;s9;s1;s10;s10;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000013049 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:29ONNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s5;s4;s6;s6;s2;s8;s9;s3s11s12;s4;s5;s7;s7;s7;s2;s8;s9;s1;s10;s10;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9526.inp" -scrdir="/scratch/" chk=000013049-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 000013049 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000213 0.000069 0.047954 0.018110 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.940066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.9936406536 162 376 162 49 49 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 29 29 29 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 0 164.11979999999994 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:29ONNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s5;s4;s6;s6;s2;s8;s9;s3s11s12;s4;s5;s7;s7;s7;s2;s8;s9;s1;s10;s10;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768766 0.000000 6.487179 8.004486 0.000000 2.404907 1.482113 6.563255 0.000000 1.489256 2.541523 5.783471 1.567451 0.000000 2.482952 3.892537 4.267796 2.587849 1.515890 0.000000 3.802583 2.502913 6.520135 1.540136 2.567593 3.104940 0.000000 3.662906 4.923181 3.738013 3.632033 2.559052 1.417686 3.666661 0.000000 3.000024 4.545567 3.738083 3.239361 2.553872 1.421675 3.866756 2.431613 0.000000 3.537591 1.477230 8.796735 2.528250 3.188617 4.621501 3.030962 5.357586 5.572944 0.000000 4.833505 6.201149 2.454531 4.823345 3.859160 2.466702 4.725613 1.408600 2.819302 6.725905 0.000000 4.345110 5.901917 2.454610 4.531354 3.852759 2.465576 4.883460 2.815289 1.406603 6.898193 2.449331 0.000000 5.130312 6.637111 1.396852 5.211504 4.386645 2.870945 5.266948 2.458404 2.460552 7.418458 1.425051 1.426803 0.000000 2.626790 2.082443 6.351028 1.109012 2.154390 2.758493 2.162163 3.992486 2.882632 3.425370 4.982899 4.139149 5.061354 0.000000 2.132672 2.841111 6.245358 2.196251 1.112643 2.155757 2.808809 2.633984 3.455186 2.934962 4.039596 4.618395 4.873030 3.077609 0.000000 4.170376 3.450523 5.596453 2.187439 2.837576 2.791162 1.103175 3.168682 3.383627 4.088466 3.980433 4.155281 4.427913 2.464439 3.202880 0.000000 4.141778 2.870548 6.883690 2.208010 2.824323 3.452629 1.106164 3.688299 4.499927 2.840040 4.829421 5.478470 5.635806 3.100702 2.611498 1.783607 0.000000 4.574506 2.681749 7.343723 2.172596 3.520935 4.118192 1.103925 4.735785 4.693388 3.222658 5.715764 5.680812 6.149608 2.527661 3.801848 1.794736 1.790348 0.000000 2.355901 1.029243 8.212333 2.057604 2.713250 4.083639 3.385574 5.253754 4.578378 2.078375 6.515194 5.977570 6.842491 2.344082 3.138217 4.215108 3.800527 3.622086 0.000000 3.954061 4.949348 4.617826 3.833451 2.766760 2.177262 3.708197 1.097776 3.429806 5.072714 2.166274 3.913034 3.446786 4.454747 2.379506 3.401588 3.400322 4.792798 5.368761 0.000000 2.773279 4.252784 4.620197 3.141166 2.751402 2.176705 4.056310 3.425867 1.096193 5.467115 3.915436 2.168543 3.450491 2.495191 3.812678 3.756485 4.839924 4.720844 4.114375 4.337339 0.000000 0.990336 3.738854 6.184241 3.273395 2.028547 2.553734 4.553956 3.556204 3.004722 4.374816 4.605455 4.186456 4.884114 3.460456 2.487646 4.778374 4.814119 5.417333 3.310485 3.882721 2.922923 0.000000 3.283731 2.197800 8.556404 2.870508 2.951503 4.375686 3.421335 4.947594 5.493317 1.116817 6.352695 6.787181 7.176545 3.874407 2.370819 4.357985 3.010153 3.900784 2.569303 4.520560 5.526419 3.939769 0.000000 4.369388 2.128292 8.932764 2.848565 3.693203 4.958308 2.751884 5.513649 5.962871 1.104288 6.829766 7.198845 7.596701 3.779701 3.359389 3.828668 2.350412 2.757468 2.984114 5.141947 5.967788 5.197555 1.795254 0.000000 4.179728 2.107789 9.823786 3.447715 4.128365 5.607500 4.036883 6.408673 6.477855 1.104826 7.784325 7.839956 8.438028 4.189103 3.909703 5.114350 3.891758 4.051033 2.365797 6.126004 6.250075 5.007817 1.791908 1.778489 0.000000 5.761913 7.044803 2.695394 5.701245 4.733906 3.456062 5.429962 2.175806 3.916452 7.415300 1.097178 3.446604 2.186447 5.961721 4.718863 4.674524 5.365417 6.410856 7.419831 2.491132 5.012568 5.494960 6.966910 7.429597 8.489114 0.000000 5.025173 6.574542 2.692001 5.260451 4.726990 3.456303 5.675049 3.912686 2.173939 7.694479 3.445436 1.097422 2.186426 4.677114 5.586265 4.939371 6.380746 6.357493 6.568564 5.010430 2.496316 4.864668 7.663832 8.028141 8.582649 4.356696 0.000000 6.937024 8.484116 1.015453 7.055017 6.362071 4.866340 7.091106 4.560328 4.068569 9.395905 3.377019 2.670568 2.106322 6.694604 6.944535 6.157835 7.570767 7.842885 8.630221 5.511545 4.778548 6.638136 9.223830 9.570527 10.391479 3.707749 2.474957 0.000000 7.165407 8.635594 1.015451 7.192179 6.366343 4.868230 7.014448 4.071783 4.562305 9.307577 2.672344 3.377794 2.106642 7.092497 6.684426 6.074531 7.249469 7.860440 8.904167 4.778334 5.514837 6.835382 9.002253 9.376569 10.362779 2.480814 3.704521 1.743418 0.000000 C10H16N2O 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 0 164.11979999999994 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:29ONNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s5;s4;s6;s6;s2;s8;s9;s3s11s12;s4;s5;s7;s7;s7;s2;s8;s9;s1;s10;s10;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9641373 0.3710249 0.3557761 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= 6105 NPrTT= 30702 LenC2= 5686 LenP2D= 19312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.83D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -574.349448465447 -574.426107719489 -0.076659254042 -574.603454423504 -0.177346704015 -574.613246123562 -0.009791700058 -574.617943293263 -0.004697169701 -574.618444498486 -0.000501205222 -574.618470467234 -0.000025968748 -574.618473921061 -0.000003453827 -574.618483335482 -0.000009414421 -574.618483475968 -0.000000140486 -574.618483528248 -0.000000052280 -574.618483664011 -0.000000135763 -574.618483667628 -0.000000003618 -574.618483667679 -0.000000000051 -574.618483667740 -0.000000000061 -574.618483667761 -0.000000000021 -574.618483668 16 5.716620284042e+02 -2.924789084399e+03 9.855149316731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340011. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 3.82D+02 1.19D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 8.68D+01 2.23D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 2.22D-01 6.24D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 8.66D-05 1.36D-03. 44 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 5.15D-09 9.35D-06. 4 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 6.82D-13 1.12D-07. 1 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 3.86D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 397 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.617 -6.423 105.102 -7.712 -14.913 96.648 326.563 -23.322 192.246 -19.012 -50.578 175.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1297.700S 2017-04-21T04:19:49.000+02:00 -18.74980 -14.00857 -13.95924 -9.95019 -9.93855 -9.91404 -9.90117 -9.89884 -9.89822 -9.89810 -9.89675 -9.89497 -9.86964 -0.91516 -0.84018 -0.80047 -0.76014 -0.68931 -0.67091 -0.65332 -0.60008 -0.58766 -0.55509 -0.53322 -0.49284 -0.47430 -0.47295 -0.44603 -0.43536 -0.40934 -0.38894 -0.38647 -0.37314 -0.36827 -0.36323 -0.34311 -0.33806 -0.32976 -0.32328 -0.30958 -0.29710 -0.29510 -0.28657 -0.26961 -0.26376 -0.22237 -0.21429 -0.17437 -0.14576 -0.03315 -0.01993 0.05500 0.06041 0.09645 0.09774 0.10213 0.10425 0.10813 0.11937 0.12833 0.12968 0.14965 0.15452 0.15961 0.16437 0.17227 0.17496 0.18513 0.18940 0.19742 0.20618 0.21407 0.22221 0.23184 0.23346 0.25200 0.26601 0.27537 0.28938 0.29189 0.30214 0.31086 0.32221 0.33694 0.34554 0.35538 0.35800 0.36154 0.36999 0.38066 0.39268 0.39532 0.40682 0.41679 0.42214 0.43312 0.43796 0.44383 0.45660 0.46656 0.47575 0.49132 0.49993 0.51675 0.53030 0.55078 0.58545 0.61521 0.62850 0.64001 0.64858 0.66324 0.68570 0.71672 0.72809 0.74636 0.78869 0.80609 0.81053 0.84290 0.88253 0.90330 0.91281 0.93227 0.94589 0.96051 0.97314 0.98267 1.02802 1.03937 1.05510 1.05967 1.08638 1.10839 1.11856 1.13620 1.14637 1.16235 1.16956 1.19731 1.20356 1.25390 1.32880 1.38332 1.39994 1.42032 1.48632 1.50375 1.73539 22.31135 22.51823 22.56129 22.58315 22.59962 22.63992 22.67097 22.68844 22.72718 22.78883 31.49227 31.52750 41.52827 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.470982 -0.287155 -0.694644 -0.114159 -0.265977 0.474027 -0.740090 -0.446189 -0.369993 -0.657850 -0.410962 -0.415889 0.487123 0.241162 0.199715 0.236908 0.205143 0.237454 0.284089 0.227957 0.253780 0.342063 0.196716 0.230676 0.219971 0.214285 0.214639 0.304465 0.303715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.128919 -0.003067 -0.086464 0.127004 -0.066261 0.474027 -0.060584 -0.218232 -0.116213 -0.010486 -0.196677 -0.201250 0.487123 0.00000 1.64975962e+00 -2.54997257e-01 4.72276789e-01 1.93617296e+02 -6.42320322e+00 1.05102002e+02 -7.71194546e+00 -1.49132469e+01 9.66478600e+01 -8.7606 -0.0007 -0.0003 -0.0001 6.2903 10.0323 43.5955 51.7980 65.0161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5214 51.5673 64.9901 95.3408 163.2223 179.5499 194.7763 219.3511 266.4245 284.8169 298.4406 320.8208 342.4994 350.3259 374.0185 382.5581 410.0496 422.8366 499.6209 507.0303 545.1968 578.5528 636.8169 714.8365 735.8429 792.8999 817.7248 819.9641 835.9316 851.2478 880.3969 936.1232 953.1947 956.6025 1000.2324 1011.0662 1018.7950 1053.8362 1078.0158 1114.9707 1128.6731 1162.6890 1180.9375 1184.6082 1207.9839 1220.4249 1280.2964 1292.7179 1313.2042 1318.6102 1327.4984 1358.0339 1382.8553 1390.8185 1431.7191 1436.2039 1465.6620 1468.8174 1477.5235 1486.4574 1498.9171 1516.3694 1579.7560 1630.9270 1643.7004 2883.1646 2943.4197 2985.0388 2988.0679 3022.7764 3073.2607 3080.0492 3098.6957 3107.3172 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