Gaussian 09 GINC-KIMIK2034 CBGUSER 000179638 EM64L-G09RevD.01 7-Oct-2017 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 222.1359999999999 0 1 AuxInfo=1/0/N:15,16,13,14,10,12,7,8,11,17,9,4,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,17.1/rA:28O1OO1NNN2C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;;s1s5s10;s10;s7;s8;s13;s14s15;s2s3s12;s10;s10;s4;s5;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4378.inp" -scrdir="/scratch/" chk=000179638.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179638 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 10 10 10 10 12 12 12 13 13 14 14 15 15 16 11 17 28 17 7 9 20 9 11 21 8 9 8 13 14 11 12 18 19 17 22 23 15 24 16 25 16 26 27 1.2184 1.3748 0.9962 1.2079 1.4099 1.417 1.0146 1.4185 1.4101 1.0273 1.4109 1.357 1.4418 1.404 1.4074 1.5119 1.5276 1.1185 1.1122 1.4989 1.1203 1.1144 1.3862 1.0855 1.3852 1.0884 1.4189 1.0897 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 9 9 9 11 8 4 4 8 6 6 7 4 4 5 11 11 11 12 12 18 1 1 5 10 10 10 17 17 22 7 7 15 8 8 16 13 13 16 14 14 15 2 2 3 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 9 20 20 11 21 21 9 8 13 13 7 14 14 5 6 6 12 18 19 18 19 19 5 10 10 17 22 23 22 23 23 15 24 24 16 25 25 16 26 26 15 27 27 3 12 12 112.7886 105.6167 128.0896 126.2937 123.3942 114.5236 122.0802 104.9105 106.2472 132.0372 121.7156 109.9306 130.1834 119.886 123.5202 113.2949 123.1848 110.4099 109.9386 111.466 109.8871 110.1165 104.8869 120.6813 125.0672 114.2499 110.9015 110.7218 111.3399 109.5371 110.5446 103.5625 116.9322 121.111 121.9567 117.772 119.8673 122.3608 121.8517 119.6575 118.4908 121.8426 119.7254 118.432 120.1806 109.5785 130.2401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 9 9 20 20 7 7 20 20 11 11 21 21 9 9 21 21 9 9 8 8 4 4 13 13 4 4 8 8 6 6 7 7 12 12 18 18 19 19 11 11 11 18 18 18 19 19 19 10 10 22 22 23 23 7 7 24 24 8 8 25 25 13 13 26 26 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 8 8 9 9 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 3 12 8 13 8 13 5 6 5 6 4 6 4 6 1 10 1 10 7 14 4 5 6 14 6 14 15 24 15 24 16 25 16 25 1 5 1 5 1 5 17 22 23 17 22 23 17 22 23 2 3 2 3 2 3 16 26 16 26 15 27 15 27 14 27 14 27 -0.7362 178.9528 -0.0027 179.9983 -179.9557 0.0453 179.933 0.0083 -0.1129 179.9624 -0.0339 179.8834 179.4618 -0.6209 0.0526 179.6136 -179.4059 0.1551 0.0082 -179.9916 -0.0102 -179.9352 -0.0034 179.9964 179.9958 -0.0045 -179.9978 -0.0083 0.0033 179.9929 -179.997 0.0122 0.0033 -179.9875 -9.0623 171.399 112.3422 -67.1965 -131.7892 48.6721 163.8144 41.9977 -72.6463 42.3794 -79.4373 165.9187 -72.6733 165.51 50.866 167.3724 -12.9799 -70.1203 109.5274 43.3779 -136.9744 -0.0012 179.9921 -179.9906 0.0027 -0.0012 -179.9938 179.9893 -0.0033 0.0001 179.9928 -179.9932 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6447 LenP2D= 21291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.40D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00152 0.00745 0.01445 0.01498 0.01523 0.01539 0.01642 0.01733 0.01770 0.01981 0.02022 0.02042 0.02071 0.02143 0.02149 0.02185 0.02384 0.03614 0.03780 0.04321 0.04611 0.04849 0.05341 0.05491 0.09146 0.09297 0.12048 0.12756 0.13119 0.16000 0.16000 0.16003 0.16005 0.16048 0.16160 0.21751 0.21890 0.22007 0.22474 0.23021 0.23485 0.24030 0.24644 0.24898 0.25018 0.25917 0.26358 0.30046 0.31008 0.31569 0.31685 0.32010 0.32184 0.32383 0.34550 0.34849 0.34880 0.35027 0.35426 0.37410 0.39709 0.41042 0.41558 0.41957 0.42517 0.43210 0.43961 0.44428 0.45207 0.46963 0.47788 0.48576 0.49370 0.52551 0.58496 0.79126 0.99313 RFO step: Lambda=-3.87703871D-08. 1 2 0.00065842 0.00000024 0.00000013 0.00000006 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 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 2.40824 2.64539 1.88201 2.36506 2.65481 2.62793 1.93733 2.65103 2.62720 1.93325 2.67596 2.53830 2.72278 2.66203 2.67019 2.88378 2.90726 2.09466 2.08947 2.86153 2.09387 2.08561 2.66906 2.06867 2.66586 2.06736 2.69424 2.07023 2.07007 1.90883 1.85775 2.29267 2.13276 2.19014 1.99231 2.10062 1.81232 1.83277 2.31315 2.13726 1.92612 2.26404 2.09303 2.14182 1.99582 2.14554 1.94249 1.89420 1.93809 1.89446 1.93699 1.85446 2.12430 2.14522 2.01324 1.95344 1.90049 1.95997 1.89188 1.90621 1.84771 2.03654 2.13178 2.11487 2.05752 2.10086 2.12481 2.12159 2.08119 2.08041 2.12044 2.08502 2.07772 2.13190 1.93798 2.21313 -0.02312 3.09986 0.00082 -3.14130 3.13957 -0.00255 3.13919 -0.00018 0.00012 -3.13925 0.01036 -3.13365 3.13589 -0.00811 -0.02349 3.08765 3.13508 -0.03696 0.00108 -3.14057 -0.00056 -3.13992 -0.00120 3.14044 3.14085 -0.00069 -3.14056 0.00049 0.00043 3.14148 -3.14106 0.00078 0.00047 -3.14087 -0.49181 2.68064 1.59184 -1.51889 -2.65911 0.51334 2.78157 0.69031 -1.35019 0.69807 -1.39319 2.84950 -1.33369 2.85823 0.81773 2.89114 -0.27013 -1.29574 1.82617 0.70965 -2.45162 0.00001 3.14115 -3.14105 0.00009 -0.00004 -3.14131 3.14130 0.00003 -0.00021 3.14106 -3.14135 -0.00008 -0.00001 -0.00005 -0.00001 -0.00007 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 0.00000 -0.00002 -0.00004 0.00009 0.00003 0.00006 -0.00006 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00004 -0.00005 0.00005 0.00001 0.00003 -0.00012 0.00002 0.00004 -0.00003 -0.00003 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00012 -0.00010 -0.00004 -0.00002 0.00006 -0.00009 -0.00003 0.00002 0.00001 0.00008 -0.00003 -0.00005 -0.00001 0.00006 -0.00005 0.00001 0.00001 0.00000 0.00008 -0.00003 -0.00007 -0.00001 -0.00009 0.00009 0.00000 0.00005 -0.00004 0.00010 0.00000 -0.00012 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00011 -0.00003 -0.00018 -0.00006 -0.00014 -0.00002 0.00004 0.00006 0.00000 0.00002 0.00007 0.00005 0.00006 0.00004 0.00019 0.00006 0.00021 0.00008 -0.00022 -0.00006 0.00010 0.00012 0.00026 0.00012 0.00015 0.00001 -0.00015 -0.00009 -0.00001 0.00005 -0.00017 -0.00012 0.00000 0.00005 0.00043 0.00056 0.00054 0.00067 0.00046 0.00059 0.00001 -0.00015 -0.00001 -0.00005 -0.00021 -0.00008 -0.00001 -0.00017 -0.00003 0.00012 -0.00002 0.00025 0.00011 0.00017 0.00002 0.00001 0.00003 -0.00005 -0.00003 0.00000 0.00003 -0.00005 -0.00003 -0.00001 -0.00003 -0.00003 -0.00005 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00005 0.00000 0.00001 0.00013 -0.00001 0.00009 -0.00008 -0.00002 -0.00008 0.00010 0.00007 0.00006 0.00000 -0.00005 -0.00008 0.00004 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00013 -0.00007 -0.00002 -0.00006 -0.00001 0.00002 0.00000 0.00002 -0.00008 -0.00005 0.00004 0.00012 -0.00006 0.00003 -0.00007 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00008 -0.00003 -0.00005 -0.00008 0.00002 -0.00031 -0.00010 -0.00021 0.00000 0.00017 0.00014 0.00008 0.00005 -0.00004 -0.00001 0.00000 0.00003 -0.00011 0.00014 -0.00015 0.00010 -0.00030 -0.00007 0.00010 0.00007 0.00038 0.00018 0.00020 0.00000 -0.00024 -0.00016 0.00000 0.00008 -0.00025 -0.00016 -0.00001 0.00008 -0.00064 -0.00089 -0.00071 -0.00096 -0.00070 -0.00095 0.00086 0.00085 0.00101 0.00088 0.00087 0.00102 0.00101 0.00100 0.00116 -0.00037 -0.00026 -0.00043 -0.00032 -0.00041 -0.00031 0.00001 0.00003 -0.00007 -0.00005 0.00001 0.00003 -0.00008 -0.00006 -0.00001 -0.00003 -0.00003 -0.00005 0.00004 -0.00011 -0.00002 -0.00006 -0.00006 0.00007 0.00003 0.00007 -0.00004 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00001 -0.00013 0.00005 0.00002 0.00002 -0.00013 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00012 -0.00003 0.00021 -0.00017 -0.00006 -0.00009 0.00016 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00013 0.00000 -0.00005 -0.00013 -0.00002 -0.00007 0.00009 0.00002 -0.00003 -0.00009 0.00014 0.00013 -0.00018 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00049 -0.00016 -0.00035 -0.00002 0.00021 0.00020 0.00008 0.00007 0.00003 0.00004 0.00006 0.00007 0.00009 0.00020 0.00006 0.00017 -0.00052 -0.00013 0.00020 0.00019 0.00064 0.00030 0.00035 0.00001 -0.00039 -0.00025 -0.00001 0.00013 -0.00043 -0.00028 -0.00001 0.00013 -0.00021 -0.00032 -0.00017 -0.00029 -0.00024 -0.00036 0.00088 0.00071 0.00100 0.00082 0.00065 0.00094 0.00101 0.00084 0.00113 -0.00025 -0.00028 -0.00018 -0.00021 -0.00024 -0.00028 0.00001 0.00006 -0.00013 -0.00008 0.00002 0.00006 -0.00013 -0.00009 -0.00002 -0.00006 -0.00006 -0.00010 2.40828 2.64528 1.88199 2.36500 2.65475 2.62800 1.93736 2.65109 2.62716 1.93325 2.67596 2.53826 2.72280 2.66204 2.67018 2.88366 2.90731 2.09468 2.08950 2.86140 2.09388 2.08564 2.66903 2.06867 2.66585 2.06736 2.69424 2.07022 2.07006 1.90895 1.85772 2.29287 2.13259 2.19008 1.99222 2.10078 1.81230 1.83279 2.31317 2.13723 1.92612 2.26404 2.09302 2.14182 1.99584 2.14552 1.94250 1.89423 1.93821 1.89447 1.93694 1.85433 2.12428 2.14516 2.01333 1.95346 1.90046 1.95989 1.89202 1.90633 1.84753 2.03658 2.13174 2.11487 2.05754 2.10085 2.12480 2.12158 2.08117 2.08043 2.12043 2.08501 2.07775 2.13194 1.93799 2.21308 -0.02309 3.09985 0.00033 -3.14146 3.13922 -0.00257 3.13939 0.00002 0.00020 -3.13918 0.01039 -3.13361 3.13595 -0.00805 -0.02341 3.08785 3.13514 -0.03679 0.00056 -3.14071 -0.00036 -3.13973 -0.00056 3.14074 3.14120 -0.00068 -3.14095 0.00025 0.00042 -3.14157 -3.14149 0.00050 0.00045 -3.14074 -0.49202 2.68031 1.59167 -1.51918 -2.65935 0.51298 2.78245 0.69102 -1.34919 0.69890 -1.39253 2.85044 -1.33268 2.85907 0.81886 2.89090 -0.27041 -1.29592 1.82596 0.70941 -2.45190 0.00002 3.14121 -3.14117 0.00001 -0.00002 -3.14125 3.14117 -0.00006 -0.00023 3.14101 -3.14141 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.003774 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.197295e-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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 10 10 10 10 12 12 12 13 13 14 14 15 15 16 11 17 28 17 7 9 20 9 11 21 8 9 8 13 14 11 12 18 19 17 22 23 15 24 16 25 16 26 27 1.2744 1.3999 0.9959 1.2515 1.4049 1.3906 1.0252 1.4029 1.3903 1.023 1.4161 1.3432 1.4408 1.4087 1.413 1.526 1.5385 1.1084 1.1057 1.5143 1.108 1.1037 1.4124 1.0947 1.4107 1.094 1.4257 1.0955 1.0954 -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 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 17 7 7 9 9 9 11 8 4 4 8 6 6 7 4 4 5 11 11 11 12 12 18 1 1 5 10 10 10 17 17 22 7 7 15 8 8 16 13 13 16 14 14 15 2 2 3 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 9 20 20 11 21 21 9 8 13 13 7 14 14 5 6 6 12 18 19 18 19 19 5 10 10 17 22 23 22 23 23 15 24 24 16 25 25 16 26 26 15 27 27 3 12 12 109.3676 106.4413 131.3602 122.1983 125.4859 114.1508 120.3569 103.838 105.0099 132.5339 122.4562 110.3588 129.7197 119.9215 122.7174 114.3519 122.9306 111.2964 108.5296 111.0443 108.5448 110.9815 106.2528 121.7135 122.9123 115.3499 111.9241 108.8898 112.2981 108.3966 109.2176 105.8658 116.6851 122.1418 121.1731 117.887 120.3702 121.7428 121.5581 119.2433 119.1986 121.4921 119.4631 119.0448 122.1491 111.0382 126.8029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 9 9 20 20 7 7 20 20 11 11 21 21 9 9 21 21 9 9 8 8 4 4 13 13 4 4 8 8 6 6 7 7 12 12 18 18 19 19 11 11 11 18 18 18 19 19 19 10 10 22 22 23 23 7 7 24 24 8 8 25 25 13 13 26 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 17 17 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 8 8 9 9 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 3 12 8 13 8 13 5 6 5 6 4 6 4 6 1 10 1 10 7 14 4 5 6 14 6 14 15 24 15 24 16 25 16 25 1 5 1 5 1 5 17 22 23 17 22 23 17 22 23 2 3 2 3 2 3 16 26 16 26 15 27 15 27 14 27 14 -1.3249 177.6088 0.0471 -179.9832 179.8842 -0.146 179.8622 -0.0103 0.0067 -179.8659 0.5936 -179.5448 179.6735 -0.4649 -1.346 176.9091 179.627 -2.1179 0.0619 -179.9416 -0.0319 -179.9042 -0.0689 179.9342 179.9575 -0.0394 -179.9406 0.0283 0.0247 -180.0063 -179.9695 0.045 0.0267 -179.9589 -28.1788 153.5893 91.206 -87.0259 -152.356 29.4122 159.3724 39.552 -77.3601 39.9966 -79.8237 163.2641 -76.415 163.7647 46.8525 165.6503 -15.4771 -74.2407 104.6319 40.6599 -140.4675 0.0006 179.9747 -179.9687 0.0054 -0.0023 -179.9837 179.9831 0.0017 -0.0118 179.9696 -179.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1359999999999 AuxInfo=1/0/N:15,16,13,14,10,12,7,8,11,17,9,4,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,17.1/rA:28O1OO1NNN2C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;;s1s5s10;s10;s7;s8;s13;s14s15;s2s3s12;s10;s10;s4;s5;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.019876 0.000000 4.954278 2.240279 0.000000 2.677170 7.646210 7.266965 0.000000 2.286116 6.083702 5.233605 2.498017 0.000000 4.171601 8.519069 7.607189 2.317381 2.441449 0.000000 4.081718 9.054011 8.615500 1.409890 3.620727 2.335871 0.000000 4.777016 9.506740 8.775301 2.281248 3.568940 1.410887 1.441812 0.000000 2.815856 7.327454 6.606627 1.417026 1.418491 1.356990 2.251976 2.194834 0.000000 2.426324 3.687199 2.880737 4.476433 2.454647 4.890896 5.814454 5.995617 3.804441 0.000000 1.218437 4.842845 4.321032 2.977130 1.410094 3.738687 4.340033 4.668224 2.490440 1.511865 0.000000 2.785215 2.349060 2.458678 5.333948 3.771855 6.192978 6.736116 7.157763 4.980882 1.527625 2.496040 0.000000 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1.768400 0.000000 2.098990 7.106346 6.976449 1.014567 2.824571 3.283982 2.186774 3.273207 2.176991 4.289916 2.795683 4.877623 2.985894 4.562373 4.315811 4.948249 6.315105 4.826017 4.884540 0.000000 3.212909 6.295450 5.144303 3.373495 1.027274 2.595441 4.310923 3.934768 2.068106 2.626246 2.140637 4.112604 5.706797 5.150629 6.552777 6.321570 5.057816 2.749490 2.539692 3.820978 0.000000 2.473788 2.703939 3.107828 5.130698 4.015401 6.332577 6.535097 7.140883 5.037186 2.190811 2.628210 1.120256 7.497553 8.546567 8.808211 9.266520 2.150563 2.666616 3.102795 4.518257 4.554947 0.000000 2.988369 2.515523 3.236773 5.473405 4.116510 6.440661 6.851735 7.335977 5.222922 2.194228 2.874272 1.114434 7.877247 8.722065 9.142331 9.512272 2.158996 3.107229 2.482364 4.969717 4.514249 1.755698 0.000000 5.028038 9.973541 9.917245 2.911313 5.409282 4.508976 2.173560 3.472969 4.209297 7.225699 5.717722 7.806582 1.085502 3.966756 2.166292 3.444206 9.250923 7.698484 7.746079 2.954388 6.255479 7.358897 7.813316 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6PX 6PY 6PZ 3 O 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 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13240 0.85930 0.96674 0.84403 1.31184 1.08099 1.03273 0.43509 0.20430 0.37594 1.13231 0.85943 0.95085 0.87703 1.00289 1.21043 1.25285 0.20486 0.42829 0.49558 1.13245 0.85923 0.97455 0.83021 1.28767 1.09018 1.03391 0.41912 0.25226 0.32932 1.15915 0.83110 0.82847 0.74390 0.98273 0.98561 1.14708 0.15284 0.17873 0.45908 1.15915 0.83113 0.82591 0.73492 0.95312 0.99746 1.16904 0.10349 0.15562 0.47231 1.15978 0.83031 0.88294 0.76859 0.88775 1.10903 0.91629 -0.06901 0.29970 0.31636 1.17433 0.81397 0.76118 0.30451 0.81644 0.94538 0.83433 -0.09789 -0.06314 0.21218 1.17434 0.81397 0.76144 0.39299 0.90497 0.87025 0.82485 -0.07997 0.06744 0.22527 1.17436 0.81433 0.77458 0.22325 0.85019 0.82932 0.85692 -0.06480 0.21099 0.19451 1.17420 0.81420 0.71882 0.67931 0.85737 0.90390 0.93976 0.09396 0.15115 0.23968 1.17451 0.81406 0.79127 0.23726 0.90991 0.85317 0.73637 0.02840 0.03675 0.15358 1.17420 0.81423 0.72402 0.64255 0.84802 0.90826 0.94475 0.05959 0.12489 0.23649 1.17430 0.81413 0.74785 0.51542 0.91557 0.93561 0.79770 0.04566 0.16823 0.25031 1.17434 0.81407 0.75239 0.53315 0.91144 0.95304 0.77115 0.03985 0.15799 0.23542 1.17438 0.81416 0.75467 0.51016 0.92676 0.92303 0.77093 0.05211 0.03762 0.24806 1.17437 0.81416 0.75365 0.51011 0.94099 0.90950 0.77365 0.14255 -0.04017 0.25159 1.17461 0.81395 0.80984 0.20900 0.89607 0.81581 0.74972 0.10086 0.09487 0.15662 0.49814 0.22470 0.50555 0.24266 0.47536 0.16241 0.48380 0.17119 0.49434 0.21865 0.50096 0.23176 0.51845 0.24212 0.51561 0.23276 0.51853 0.25478 0.51875 0.25290 0.47050 0.15039 2.1699 -1.1810 0.6192 2.5469 -84.7698 -98.7338 -101.7145 2.1550 4.0646 3.0339 10.3029 -3.6611 -6.6418 2.1550 4.0646 3.0339 57.4053 -5.5973 9.2162 -31.8510 -44.4080 19.1183 14.6880 0.4460 2.8186 13.0117 -6848.4657 -644.0455 -137.4702 -309.9180 120.5566 51.2444 7.3587 44.6907 -3.2949 -1597.0986 -1550.9743 -142.2262 103.3313 24.2803 -11.5387 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 0 222.1359999999999 AuxInfo=1/0/N:15,16,13,14,10,12,7,8,11,17,9,4,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,17.1/rA:28O1OO1NNN2C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;;s1s5s10;s10;s7;s8;s13;s14s15;s2s3s12;s10;s10;s4;s5;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.128063 0.000000 4.868897 2.321759 0.000000 2.717159 7.729507 7.229649 0.000000 2.327993 6.118000 5.292104 2.451693 0.000000 4.216511 8.513031 7.643522 2.297505 2.412669 0.000000 4.111939 9.124349 8.589161 1.404863 3.588039 2.345389 0.000000 4.811488 9.527551 8.785360 2.257901 3.534197 1.416055 1.440836 0.000000 2.875234 7.373935 6.635640 1.390642 1.402864 1.343208 2.239070 2.172390 0.000000 2.462971 3.751204 2.888102 4.473396 2.465413 4.867445 5.811988 5.978087 3.810624 0.000000 1.274387 4.928272 4.312832 2.961812 1.390253 3.707981 4.324778 4.640044 2.482977 1.526033 0.000000 2.865084 2.403039 2.475875 5.361280 3.747203 6.138352 6.751507 7.127972 4.973928 1.538456 2.530017 0.000000 5.085032 10.173500 9.763739 2.575610 4.943065 3.683026 1.408686 2.497776 3.632109 7.045614 5.527847 7.854872 0.000000 6.216474 10.919024 10.136405 3.600310 4.883761 2.561067 2.470560 1.413005 3.562066 7.344480 6.041379 8.522872 2.901863 0.000000 6.408489 11.470048 10.975406 3.772705 5.952321 4.214793 2.401316 2.816587 4.564250 8.213122 6.721937 9.119491 1.412405 2.474703 0.000000 6.881243 11.801930 11.140043 4.164653 5.928264 3.784741 2.791546 2.418964 4.537194 8.340714 6.935666 9.409522 2.476975 1.410714 1.425732 0.000000 4.241971 1.399878 1.251537 6.756345 4.980576 7.389607 8.147016 8.459259 6.287251 2.529719 3.846929 1.514258 9.269495 9.843067 10.528527 10.781177 0.000000 2.984152 3.991208 2.509033 4.906004 2.943529 5.226184 6.209188 6.342370 4.233500 1.108446 2.152336 2.163383 7.433466 7.681076 8.580801 8.687210 2.617186 0.000000 3.317604 4.087824 3.175696 4.900256 2.593544 4.821319 6.140232 6.071525 3.985194 1.105701 2.182467 2.192628 7.455377 7.366638 8.517826 8.479756 2.933710 1.771233 0.000000 2.043938 7.151319 6.827476 1.025191 2.713246 3.252259 2.219925 3.271062 2.122321 4.213331 2.705484 4.862709 3.046469 4.579685 4.394885 5.006121 6.266674 4.661659 4.829572 0.000000 3.241979 6.273762 5.245218 3.323449 1.023029 2.558995 4.278132 3.899102 2.046702 2.608617 2.101661 4.031435 5.677418 5.119514 6.544346 6.314208 5.083690 2.993595 2.333162 3.710234 0.000000 2.432699 2.768865 3.077883 5.127854 3.986175 6.298570 6.527861 7.116149 5.025520 2.167564 2.613715 1.108027 7.495500 8.528275 8.829414 9.278381 2.140030 2.622088 3.082441 4.452444 4.504512 0.000000 3.253329 2.528262 3.256360 5.567152 4.032011 6.306153 6.911619 7.273029 5.189035 2.207573 2.955723 1.103657 7.994183 8.639993 9.235397 9.516808 2.147376 3.088251 2.490751 5.095859 4.292453 1.764772 0.000000 5.048277 10.104272 9.851626 2.942801 5.394424 4.541035 2.196265 3.497510 4.219848 7.245651 5.724891 7.878197 1.094695 3.996540 2.189498 3.472151 9.289969 7.637362 7.782290 3.048036 6.241607 7.377429 8.021801 0.000000 6.912759 11.376496 10.479309 4.437784 5.287328 2.874697 3.466418 2.180944 4.103269 7.737175 6.561576 9.003180 3.995855 1.094000 3.473380 2.193366 10.261456 8.044084 7.620404 5.451880 5.315906 9.125146 9.110091 5.090537 0.000000 7.252358 12.335648 11.914106 4.712610 6.984071 5.309722 3.400245 3.911790 5.610850 9.183330 7.674318 10.018919 2.169524 3.454950 1.095518 2.181007 11.436992 9.548180 9.535847 5.210702 7.613185 9.656598 10.125187 2.514302 4.365247 0.000000 7.974406 12.872247 12.179306 5.258579 6.949085 4.710241 3.886665 3.415565 5.573106 9.383159 8.000722 10.478188 3.455904 2.170318 2.179257 1.095432 11.842281 9.715883 9.477364 6.099389 7.266459 10.367211 10.571842 4.360499 2.525186 2.491992 0.000000 6.000642 0.995917 2.399243 8.607305 6.916001 9.321173 10.005803 10.375305 8.208381 4.482374 5.755846 3.271649 11.070840 11.763317 12.364501 12.674645 1.968805 4.543374 4.759297 8.039369 7.001848 3.637096 3.484624 11.006389 12.190097 13.238044 13.742217 0.000000 2.1036364 0.1467933 0.1395192 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6440 LenP2D= 21256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.05D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -814.338189479139 -814.204099930102 0.134089549037 -814.628874939169 -0.424775009066 -814.670263691535 -0.041388752366 -814.715743682390 -0.045479990855 -814.722506004731 -0.006762322341 -814.723755531108 -0.001249526377 -814.723811807790 -0.000056276682 -814.723823909646 -0.000012101856 -814.723839551740 -0.000015642093 -814.723839134960 0.000000416779 -814.723839758837 -0.000000623877 -814.723839771414 -0.000000012576 -814.723839790908 -0.000000019495 -814.723839791938 -0.000000001030 -814.723839791984 -0.000000000045 -814.723839792019 -0.000000000035 -814.723839792019 0.000000000000 -814.723839792 18 8.114408948215e+02 -4.077394866386e+03 1.364071210617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.53694713e-01 -4.64654115e-01 2.43617007e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009680015 -0.071217036 -0.006162979 0.015830987 -0.024357130 0.011066349 0.006790344 0.062371673 -0.032222934 -0.010160787 0.022203164 0.001756194 -0.010689789 -0.004623986 -0.000128555 0.013666806 -0.004309245 -0.000357455 0.003995331 0.004817171 0.000458969 0.011735413 -0.008083929 -0.000651762 -0.004651373 -0.002652311 -0.000481572 0.005867309 0.008850589 -0.003718801 -0.001708096 0.072857016 0.006743467 -0.009125190 -0.008799647 0.002077577 0.017199160 -0.005456889 -0.000418960 0.011712573 0.013122160 0.001031763 -0.017317894 0.001330510 0.000121753 -0.014902608 -0.008134577 -0.000672112 -0.005690381 -0.045016142 0.023861654 -0.001167228 -0.004334795 0.004321462 -0.002584325 -0.002471313 -0.001981525 0.007761437 -0.001086980 -0.000126235 -0.000279062 -0.004195872 -0.000110548 0.002307297 0.007612181 0.002828083 0.002826936 0.003805737 -0.005569183 0.000027579 -0.006804651 -0.000542902 -0.001321709 0.003653432 0.000298859 -0.002677701 -0.003030584 -0.000242203 -0.003874094 0.001421250 0.000107017 -0.003890923 0.002530204 -0.001285419 0.072857016 0.016270632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.736279532589 -814.736289787016 -0.000010254427 -814.736289317846 0.000000469171 -814.736289891389 -0.000000573544 -814.736289914883 -0.000000023493 -814.736289919713 -0.000000004830 -814.736289919812 -0.000000000100 -814.736289919852 -0.000000000040 -814.736289919860 -0.000000000008 -814.736289920 9 8.110033011053e+02 -4.067049721122e+03 1.359098900494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823812 -18.781507 -18.770869 -14.074227 -14.053930 -13.995877 -10.053200 -10.038199 -10.013552 -9.948497 -9.938071 -9.934831 -9.932342 -9.912972 -9.906471 -9.904645 -9.903063 -1.030574 -0.988596 -0.950536 -0.950063 -0.880673 -0.814618 -0.768855 -0.751842 -0.688224 -0.676633 -0.653875 -0.603226 -0.577031 -0.566635 -0.551696 -0.534275 -0.503994 -0.483760 -0.474532 -0.463026 -0.448298 -0.432979 -0.424331 -0.417788 -0.399077 -0.397589 -0.394049 -0.389384 -0.377959 -0.376729 -0.352833 -0.344018 -0.331689 -0.324408 -0.315734 -0.312107 -0.289857 -0.284764 -0.265228 -0.249787 -0.242811 -0.232431 -0.206667 -0.197651 -0.075904 -0.062882 -0.033382 -0.016963 0.021424 0.027057 0.035129 0.077451 0.091066 0.097504 0.106112 0.112817 0.118029 0.122595 0.128773 0.136242 0.145032 0.152226 0.154559 0.158966 0.168350 0.171303 0.193637 0.198728 0.210395 0.215567 0.221193 0.231155 0.240405 0.250971 0.260523 0.272547 0.277503 0.278518 0.290186 0.299558 0.303535 0.317123 0.332245 0.335514 0.343254 0.347153 0.352522 0.366307 0.368480 0.372625 0.377992 0.387707 0.389281 0.399373 0.402890 0.409588 0.411737 0.431310 0.432782 0.440039 0.453934 0.468882 0.482328 0.488489 0.494960 0.498540 0.535478 0.551773 0.566748 0.596764 0.599358 0.608014 0.613101 0.623982 0.626500 0.632517 0.646167 0.655290 0.680727 0.694226 0.709213 0.727902 0.754548 0.760742 0.781137 0.788751 0.806512 0.823366 0.845772 0.864371 0.884504 0.900391 0.920611 0.923116 0.930438 0.942887 0.958326 0.971565 0.997587 1.015802 1.033135 1.056884 1.109556 1.118460 1.149098 1.167409 1.196061 1.199488 1.240094 1.262558 1.344693 1.403858 1.439142 1.461943 1.482439 1.551041 1.661302 1.675143 22.305665 22.361824 22.423525 22.457089 22.543121 22.572114 22.575564 22.635050 22.637110 22.669613 22.770500 31.444854 31.489258 31.561337 41.437212 41.510843 41.522872 29.116092 29.117277 29.117504 22.044103 22.044031 22.046945 15.958111 15.958023 15.955892 15.953977 15.955797 15.955717 15.953572 15.955522 15.956663 15.955054 15.956595 2.511487 2.301203 2.745520 2.109526 2.128471 2.093297 1.555507 1.495547 1.686703 1.660033 1.726845 1.772340 1.573922 1.575429 1.833900 1.672948 1.526459 1.356834 1.503151 1.179638 1.603062 1.961769 1.515522 1.865975 1.423412 1.426233 1.518865 1.339601 1.869287 1.657805 1.645720 2.069054 1.276703 1.450239 1.403911 1.413270 2.405446 1.519729 1.530681 2.391777 2.389800 1.931545 1.379793 1.502815 1.998342 2.263132 1.663976 1.603785 2.058999 1.592038 1.346926 1.356640 1.494337 1.467268 1.291514 1.842604 2.138399 1.636047 1.824055 1.547037 1.218705 1.299056 1.591835 1.307477 1.749101 1.581991 1.926186 1.655825 1.734336 1.675226 1.468374 1.338351 1.265737 1.492576 1.254892 1.412342 1.363748 1.450140 1.551614 1.910006 1.663341 1.726116 1.364865 1.715157 1.851730 1.628484 1.984015 1.790045 1.428079 2.203304 2.101926 2.336557 1.825369 1.902498 1.549756 1.981250 1.943960 2.340910 2.417997 1.576040 2.990746 2.583258 2.632114 1.604542 2.797673 2.868012 2.517447 2.036193 2.027479 2.356583 2.325867 2.187442 2.184087 2.261056 2.632423 2.192536 2.518732 2.400751 2.348488 2.565792 2.602979 2.730207 2.806140 2.699843 2.509149 2.730596 2.608660 2.797193 2.647855 2.935594 2.828066 2.973398 2.809748 2.869317 2.912731 2.803801 2.831109 2.819560 2.792995 2.773321 2.824611 2.788198 2.815524 2.791308 2.604141 2.727226 2.740545 2.547091 2.825633 2.834689 3.240508 3.237032 3.801790 2.983470 4.216302 4.776418 5.162353 5.161154 57.408491 57.406293 57.403683 57.401913 57.408787 57.402156 57.404642 57.381732 57.389171 57.396492 57.381277 80.074297 80.072772 80.068154 105.855072 105.842967 105.845505 8.110033011053D+02 PT2153.800S Sat Oct 7 12:32:04 2017 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 O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.243354 -0.414530 -0.208912 -0.468678 -0.402150 -0.101732 0.298718 0.044454 0.136350 -0.572341 0.264730 -0.476994 -0.364773 -0.342848 -0.211873 -0.230401 0.178656 0.277160 0.251789 0.362221 0.345010 0.287013 0.267279 0.239434 0.251623 0.226685 0.228350 0.379113 0.00000 -13.99588 -10.05320 -10.03820 -10.01355 -9.94850 -9.93807 -9.93483 -9.93234 -9.91297 -9.90647 -9.90465 -9.90306 -1.03057 -0.98860 -0.95054 -0.95006 -0.88067 -0.81462 -0.76885 -0.75184 -0.68822 -0.67663 -0.65387 -0.60323 -0.57703 -0.56663 -0.55170 -0.53427 -0.50399 -0.48376 -0.47453 -0.46303 -0.44830 -0.43298 -0.42433 -0.41779 -0.39908 -0.39759 -0.39405 -0.38938 -0.37796 -0.37673 -0.35283 -0.34402 -0.33169 -0.32441 -0.31573 -0.31211 -0.28986 -0.28476 -0.26523 -0.24979 -0.24281 -0.23243 -0.20667 -0.19765 -0.07590 -0.06288 -0.03338 -0.01696 0.02142 0.02706 0.03513 0.07745 0.09107 0.09750 0.10611 0.11282 0.11803 0.12259 0.12877 0.13624 0.14503 0.15223 0.15456 0.15897 0.16835 0.17130 0.19364 0.19873 0.21039 0.21557 0.22119 0.23116 0.24041 0.25097 0.26052 0.27255 0.27750 0.27852 0.29019 0.29956 0.30354 0.31712 0.33225 0.33551 0.34325 0.34715 0.35252 0.36631 0.36848 0.37263 0.37799 0.38771 0.38928 0.39937 0.40289 0.40959 0.41174 0.43131 0.43278 0.44004 0.45393 0.46888 0.48233 0.48849 0.49496 0.49854 0.53548 0.55177 0.56675 0.59676 0.59936 0.60801 0.61310 0.62398 0.62650 0.63252 0.64617 0.65529 0.68073 0.69423 0.70921 0.72790 0.75455 0.76074 0.78114 0.78875 0.80651 0.82337 0.84577 0.86437 0.88450 0.90039 0.92061 0.92312 0.93044 0.94289 0.95833 0.97157 0.99759 1.01580 1.03314 1.05688 1.10956 1.11846 1.14910 1.16741 1.19606 1.19949 1.24009 1.26256 1.34469 1.40386 1.43914 1.46194 1.48244 1.55104 1.66130 1.67514 22.30566 22.36182 22.42353 22.45709 22.54312 22.57211 22.57556 22.63505 22.63711 22.66961 22.77050 31.44485 31.48926 31.56134 41.43721 41.51084 41.52287 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13250 0.85923 0.96906 0.86948 1.30540 1.03764 1.04080 0.45671 0.22585 0.39160 1.13238 0.85936 0.95558 0.88922 1.00092 1.21796 1.22391 0.21081 0.45640 0.46461 1.13255 0.85916 0.97781 0.85378 1.29257 1.04538 1.03555 0.43863 0.30332 0.30024 1.15913 0.83110 0.82951 0.73682 0.98838 0.99699 1.14108 0.15258 0.18417 0.44490 1.15912 0.83114 0.82870 0.71607 0.96671 1.00974 1.15801 0.10067 0.16038 0.45117 1.15977 0.83031 0.88295 0.76708 0.89101 1.10436 0.92219 -0.06647 0.29072 0.31252 1.17433 0.81397 0.76155 0.30154 0.81597 0.94181 0.83857 -0.09513 -0.06533 0.20352 1.17434 0.81397 0.76069 0.40415 0.90175 0.86855 0.82618 -0.08512 0.07225 0.22224 1.17430 0.81431 0.77607 0.19935 0.85371 0.84907 0.86386 -0.06964 0.21699 0.19072 1.17421 0.81420 0.72093 0.67837 0.85016 0.89972 0.94507 0.08812 0.15535 0.23196 1.17456 0.81409 0.78987 0.26091 0.90096 0.83925 0.72958 0.04047 0.03042 0.16165 1.17420 0.81423 0.72628 0.63977 0.83935 0.91921 0.94116 0.05561 0.15004 0.21043 1.17434 0.81416 0.74667 0.53413 0.90501 0.92687 0.79749 0.04273 0.16836 0.25072 1.17437 0.81409 0.75184 0.54966 0.90501 0.94146 0.77020 0.03596 0.15979 0.23695 1.17441 0.81418 0.75467 0.52399 0.91758 0.91419 0.76898 0.05628 0.04181 0.24567 1.17441 0.81418 0.75342 0.52392 0.93368 0.89896 0.77238 0.13915 -0.02570 0.24834 1.17471 0.81399 0.81150 0.23647 0.88164 0.76499 0.76747 0.10284 0.11903 0.13350 0.50038 0.21504 0.51105 0.25000 0.46724 0.16029 0.48522 0.16735 0.49771 0.20486 0.50610 0.23245 0.51385 0.24893 0.51315 0.23873 0.51569 0.26009 0.51581 0.25858 0.47212 0.14696 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 O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.288269 -0.411135 -0.238976 -0.464664 -0.381717 -0.094457 0.309183 0.040975 0.131260 -0.558096 0.258221 -0.470288 -0.360472 -0.339324 -0.211769 -0.232740 0.193868 0.284581 0.238949 0.372472 0.347432 0.297431 0.261445 0.237222 0.248122 0.224215 0.225616 0.380915 0.00000 7.11077140e-01 -2.74572528e-01 3.55363706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8074 -0.6979 0.9032 2.1376 -84.3342 -98.0488 -103.7869 3.3661 6.3678 3.6935 11.0558 -2.6588 -8.3969 3.3661 6.3678 3.6935 52.4390 0.2412 12.0073 -24.4027 -36.9443 32.0184 2.4074 2.1113 2.2159 11.9145 -6858.6848 -614.1990 -180.9976 -252.6647 187.0844 65.2577 -2.1746 66.2206 -19.0281 -1547.1748 -1632.7991 -144.8950 131.0293 28.7416 -6.0235 0 -814.7362899 5.233E-9 2.323E-5 8.2196859,-1.9767758,-6.24291,2.5026205,4.7343057,2.7460596 C01 [X(C11H11N3O3)] 0.7110771 -0.2745725 0.3553637 @ 0.000004531 0.000009776 0.000001017 -0.000024289 0.000035270 -0.000036534 -0.000029465 -0.000040430 0.000043777 -0.000067132 -0.000047746 0.000020674 0.000038025 0.000012199 0.000005596 0.000017675 -0.000006864 -0.000024449 0.000049058 0.000015392 -0.000045893 0.000008109 -0.000003130 0.000046335 -0.000029636 0.000034184 0.000003950 -0.000062076 -0.000036126 0.000020033 0.000020641 0.000002405 -0.000022256 0.000068538 0.000023035 -0.000029318 -0.000034748 0.000007788 -0.000009867 -0.000004522 -0.000014119 0.000011486 0.000014959 -0.000016010 -0.000002906 0.000000544 0.000010481 0.000001658 0.000034429 0.000016174 -0.000011659 0.000001235 0.000013168 -0.000002356 0.000009721 0.000011703 -0.000003931 0.000022939 0.000003215 0.000007715 -0.000019350 0.000005449 0.000003308 -0.000009627 -0.000007594 0.000006465 -0.000012036 -0.000014079 0.000004018 0.000006192 -0.000001535 -0.000002036 0.000001747 -0.000000323 0.000003638 0.000001362 -0.000001964 0.000000503 0.000001354 -0.000000880 0.000001065 -0.000008180 -0.000009439 0.000009970 222.1359999999999 AuxInfo=1/0/N:15,16,13,14,10,12,7,8,11,17,9,4,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,17.1/rA:28O1OO1NNN2C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;;s1s5s10;s10;s7;s8;s13;s14s15;s2s3s12;s10;s10;s4;s5;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000179638 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:15,16,13,14,10,12,7,8,11,17,9,4,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,17.1/rA:28O1OO1NNN2C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;;s1s5s10;s10;s7;s8;s13;s14s15;s2s3s12;s10;s10;s4;s5;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5101.inp" -scrdir="/scratch/" chk=000179638-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 000179638 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000074 0.000026 0.011117 0.003287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.979507e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.2112621033 192 452 192 61 61 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 28 28 28 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 0 222.1359999999999 AuxInfo=1/0/N:15,16,13,14,10,12,7,8,11,17,9,4,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,17.1/rA:28O1OO1NNN2C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;;s1s5s10;s10;s7;s8;s13;s14s15;s2s3s12;s10;s10;s4;s5;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.128063 0.000000 4.868897 2.321759 0.000000 2.717159 7.729507 7.229649 0.000000 2.327992 6.118000 5.292103 2.451693 0.000000 4.216510 8.513030 7.643521 2.297505 2.412668 0.000000 4.111940 9.124349 8.589161 1.404864 3.588040 2.345389 0.000000 4.811488 9.527551 8.785360 2.257901 3.534198 1.416056 1.440835 0.000000 2.875234 7.373935 6.635639 1.390642 1.402864 1.343208 2.239070 2.172391 0.000000 2.462971 3.751204 2.888102 4.473396 2.465413 4.867445 5.811988 5.978087 3.810624 0.000000 1.274387 4.928272 4.312831 2.961812 1.390252 3.707981 4.324779 4.640045 2.482977 1.526033 0.000000 2.865084 2.403040 2.475875 5.361280 3.747202 6.138351 6.751507 7.127972 4.973927 1.538456 2.530016 0.000000 5.085032 10.173500 9.763739 2.575609 4.943064 3.683026 1.408685 2.497775 3.632108 7.045614 5.527847 7.854871 0.000000 6.216474 10.919024 10.136404 3.600310 4.883761 2.561068 2.470560 1.413005 3.562066 7.344480 6.041380 8.522872 2.901863 0.000000 6.408489 11.470049 10.975406 3.772705 5.952322 4.214793 2.401316 2.816587 4.564250 8.213122 6.721938 9.119491 1.412406 2.474703 0.000000 6.881242 11.801930 11.140042 4.164653 5.928264 3.784741 2.791545 2.418963 4.537193 8.340714 6.935666 9.409521 2.476975 1.410714 1.425731 0.000000 4.241970 1.399878 1.251537 6.756345 4.980575 7.389607 8.147016 8.459259 6.287250 2.529719 3.846928 1.514259 9.269494 9.843067 10.528527 10.781176 0.000000 2.984152 3.991207 2.509032 4.906004 2.943528 5.226184 6.209188 6.342370 4.233500 1.108446 2.152335 2.163382 7.433466 7.681076 8.580802 8.687210 2.617185 0.000000 3.317604 4.087824 3.175696 4.900256 2.593544 4.821319 6.140232 6.071525 3.985194 1.105702 2.182467 2.192627 7.455376 7.366638 8.517826 8.479755 2.933709 1.771233 0.000000 2.043938 7.151319 6.827476 1.025191 2.713246 3.252259 2.219926 3.271062 2.122321 4.213331 2.705484 4.862708 3.046469 4.579685 4.394886 5.006120 6.266673 4.661659 4.829571 0.000000 3.241979 6.273762 5.245217 3.323449 1.023029 2.558995 4.278133 3.899103 2.046702 2.608617 2.101661 4.031434 5.677418 5.119515 6.544347 6.314208 5.083689 2.993595 2.333161 3.710234 0.000000 2.432699 2.768865 3.077883 5.127853 3.986175 6.298569 6.527861 7.116149 5.025520 2.167564 2.613715 1.108028 7.495499 8.528275 8.829414 9.278380 2.140030 2.622088 3.082441 4.452443 4.504511 0.000000 3.253330 2.528262 3.256360 5.567152 4.032012 6.306153 6.911620 7.273030 5.189036 2.207573 2.955723 1.103657 7.994183 8.639994 9.235397 9.516808 2.147376 3.088251 2.490751 5.095859 4.292453 1.764772 0.000000 5.048277 10.104272 9.851626 2.942801 5.394424 4.541035 2.196266 3.497510 4.219848 7.245651 5.724892 7.878197 1.094696 3.996540 2.189499 3.472151 9.289969 7.637362 7.782290 3.048036 6.241608 7.377429 8.021801 0.000000 6.912759 11.376495 10.479308 4.437783 5.287328 2.874697 3.466417 2.180944 4.103269 7.737175 6.561576 9.003180 3.995855 1.094000 3.473379 2.193366 10.261456 8.044083 7.620404 5.451879 5.315906 9.125145 9.110091 5.090536 0.000000 7.252358 12.335649 11.914105 4.712611 6.984072 5.309722 3.400245 3.911790 5.610850 9.183330 7.674319 10.018919 2.169524 3.454951 1.095517 2.181007 11.436992 9.548181 9.535847 5.210702 7.613186 9.656597 10.125188 2.514303 4.365247 0.000000 7.974406 12.872247 12.179306 5.258579 6.949085 4.710242 3.886665 3.415565 5.573107 9.383159 8.000722 10.478188 3.455904 2.170318 2.179257 1.095433 11.842281 9.715884 9.477364 6.099390 7.266460 10.367211 10.571843 4.360499 2.525186 2.491992 0.000000 6.000643 0.995917 2.399243 8.607305 6.916001 9.321173 10.005804 10.375306 8.208381 4.482374 5.755846 3.271650 11.070840 11.763317 12.364502 12.674645 1.968806 4.543374 4.759297 8.039369 7.001848 3.637097 3.484623 11.006389 12.190097 13.238045 13.742217 0.000000 C11H11N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:15,16,13,14,10,12,7,8,11,17,9,4,6,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,17.1/rA:28O1OO1NNN2C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4;s6s7;s4s5s6;;s1s5s10;s10;s7;s8;s13;s14s15;s2s3s12;s10;s10;s4;s5;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1036368 0.1467933 0.1395192 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= 7750 NPrTT= 40293 LenC2= 6440 LenP2D= 21256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.05D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -814.353856683201 -814.158271488682 0.195585194519 -814.616742476074 -0.458470987392 -814.647317205035 -0.030574728961 -814.716405163636 -0.069087958601 -814.733676732829 -0.017271569194 -814.736189101543 -0.002512368714 -814.736273840959 -0.000084739416 -814.736300786498 -0.000026945539 -814.736303948281 -0.000003161783 -814.736284679242 0.000019269039 -814.736284376623 0.000000302619 -814.736284836610 -0.000000459987 -814.736284850688 -0.000000014078 -814.736284873569 -0.000000022881 -814.736284874579 -0.000000001010 -814.736284874613 -0.000000000034 -814.736284874606 0.000000000006 -814.736284875 18 8.110033166551e+02 -4.067049827934e+03 1.359098964301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255587. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.19D-15 1.15D-09 XBig12= 5.43D+02 1.63D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.19D-15 1.15D-09 XBig12= 1.32D+02 2.59D+00. 84 vectors produced by pass 2 Test12= 9.19D-15 1.15D-09 XBig12= 6.10D-01 8.75D-02. 84 vectors produced by pass 3 Test12= 9.19D-15 1.15D-09 XBig12= 4.44D-04 2.03D-03. 68 vectors produced by pass 4 Test12= 9.19D-15 1.15D-09 XBig12= 6.74D-08 3.14D-05. 13 vectors produced by pass 5 Test12= 9.19D-15 1.15D-09 XBig12= 1.00D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 9.19D-15 1.15D-09 XBig12= 1.34D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.371 -1.372 136.628 1.666 0.990 75.502 424.299 10.836 317.693 6.778 1.873 130.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327.100S Sat Oct 7 12:37:45 2017 -18.82381 -18.78151 -18.77087 -14.07423 -14.05393 -13.99587 -10.05320 -10.03820 -10.01355 -9.94850 -9.93807 -9.93483 -9.93234 -9.91297 -9.90647 -9.90465 -9.90306 -1.03057 -0.98860 -0.95054 -0.95006 -0.88067 -0.81462 -0.76886 -0.75184 -0.68822 -0.67663 -0.65387 -0.60323 -0.57703 -0.56663 -0.55170 -0.53428 -0.50399 -0.48376 -0.47453 -0.46303 -0.44830 -0.43298 -0.42433 -0.41779 -0.39908 -0.39759 -0.39405 -0.38938 -0.37796 -0.37673 -0.35283 -0.34402 -0.33169 -0.32441 -0.31573 -0.31211 -0.28986 -0.28476 -0.26523 -0.24979 -0.24281 -0.23243 -0.20667 -0.19765 -0.07590 -0.06288 -0.03338 -0.01696 0.02143 0.02706 0.03513 0.07745 0.09107 0.09750 0.10611 0.11282 0.11803 0.12260 0.12877 0.13624 0.14504 0.15223 0.15456 0.15897 0.16836 0.17131 0.19364 0.19873 0.21040 0.21558 0.22120 0.23116 0.24041 0.25099 0.26052 0.27255 0.27749 0.27851 0.29018 0.29956 0.30354 0.31713 0.33224 0.33552 0.34327 0.34716 0.35253 0.36631 0.36848 0.37263 0.37799 0.38771 0.38930 0.39937 0.40289 0.40958 0.41175 0.43132 0.43278 0.44003 0.45394 0.46888 0.48233 0.48850 0.49497 0.49854 0.53548 0.55176 0.56676 0.59677 0.59936 0.60803 0.61310 0.62399 0.62649 0.63252 0.64617 0.65529 0.68072 0.69423 0.70922 0.72790 0.75454 0.76075 0.78113 0.78875 0.80650 0.82336 0.84577 0.86437 0.88450 0.90039 0.92059 0.92311 0.93044 0.94289 0.95831 0.97157 0.99759 1.01579 1.03314 1.05687 1.10956 1.11845 1.14909 1.16742 1.19606 1.19948 1.24010 1.26256 1.34470 1.40386 1.43916 1.46195 1.48244 1.55104 1.66131 1.67514 22.30566 22.36182 22.42353 22.45709 22.54312 22.57211 22.57556 22.63505 22.63711 22.66961 22.77050 31.44486 31.48926 31.56134 41.43721 41.51084 41.52287 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 O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.288311 -0.411139 -0.238981 -0.464742 -0.381735 -0.094468 0.309207 0.040967 0.131302 -0.558027 0.258286 -0.470318 -0.360471 -0.339301 -0.211773 -0.232746 0.193883 0.284557 0.238930 0.372476 0.347425 0.297436 0.261449 0.237222 0.248120 0.224218 0.225620 0.380913 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 O O O N N N C C C C C C C C C C C -0.288311 -0.030225 -0.238981 -0.092266 -0.034310 -0.094468 0.309207 0.040967 0.131302 -0.034540 0.258286 0.088567 -0.123249 -0.091181 0.012445 -0.007126 0.193883 0.00000 7.07510561e-01 2.50023841e-01 -3.79744040e-01 2.65370509e+02 -1.37156396e+00 1.36627532e+02 1.66587916e+00 9.89515597e-01 7.55024302e+01 -8.9786 -0.7333 0.0005 0.0007 0.0009 6.3365 21.1387 30.9312 47.4646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0865 30.9165 47.4511 78.3033 86.7237 106.4725 147.7616 182.2703 212.2995 256.2829 279.1118 316.9034 351.4729 434.7847 445.8225 476.5220 507.5078 531.1176 566.0888 579.2039 595.3709 614.7771 648.1211 663.5879 673.9855 702.5866 745.4359 752.3335 765.1489 780.6230 797.4202 824.4959 857.4008 872.4340 890.1996 935.6825 951.4893 975.6106 988.8694 1011.3634 1017.9457 1052.7878 1095.5110 1110.2848 1151.4948 1160.1782 1180.4631 1197.9908 1219.8360 1242.8816 1262.8093 1265.5903 1310.0650 1323.2413 1374.4867 1397.8479 1412.0693 1440.5434 1442.1332 1452.1580 1471.3614 1484.3182 1561.6128 1588.4565 1603.0385 1640.3657 1663.4368 2989.5373 3003.6395 3045.6609 3076.5119 3132.2203 3145.7925 3160.7527 3172.8343 3494.8887 3513.6433 3541.1221 6.4438 8.7196 5.9333 5.1076 2.5368 5.2928 5.5398 4.9333 6.7776 5.3249 5.2935 8.3080 4.9023 3.1334 3.9475 5.4129 2.4067 3.2459 4.2140 3.7037 4.0113 6.6349 1.4197 1.5389 4.8409 3.0295 4.0548 1.2711 3.2635 1.2321 1.8881 4.1082 1.4870 5.3308 4.3789 1.3808 5.6313 1.3030 4.8231 2.3453 2.1665 2.8883 2.3825 1.6458 1.3171 1.1317 1.5826 1.7856 2.0231 1.3480 1.4627 2.3341 1.9847 1.7048 2.3033 3.1681 3.8820 3.3602 1.0904 1.1084 3.4126 2.7937 4.5609 7.0258 6.0278 7.2746 8.1652 1.0613 1.0637 1.0982 1.0972 1.0854 1.0903 1.0961 1.0994 1.0829 1.0640 1.0775 0.0017 0.0049 0.0079 0.0185 0.0112 0.0354 0.0713 0.0966 0.1800 0.2061 0.2430 0.4916 0.3568 0.3490 0.4623 0.7242 0.3652 0.5395 0.7956 0.7321 0.8377 1.4775 0.3514 0.3993 1.2956 0.8811 1.3275 0.4239 1.1257 0.4424 0.7074 1.6454 0.6441 2.3906 2.0445 0.7123 3.0038 0.7307 2.7788 1.4134 1.3227 1.8861 1.6847 1.1954 1.0289 0.8975 1.2994 1.5099 1.7736 1.2268 1.3743 2.2027 2.0069 1.7587 2.5637 3.6473 4.5606 4.1083 1.3361 1.3771 4.3529 3.6265 6.5531 10.4447 9.1264 11.5330 13.3116 5.5887 5.6541 6.0022 6.1187 6.2739 6.3571 6.4516 6.5206 7.7930 7.7393 7.9609 0.1251 1.0369 0.1585 0.1200 3.4120 6.6826 15.4540 4.0545 2.0765 4.1448 1.6175 11.7239 2.2642 4.7372 42.5771 4.2537 42.9924 8.8761 41.8067 0.9721 10.0279 0.0603 121.1703 73.0815 14.1261 20.1232 18.9803 56.0996 18.8559 121.0555 41.9832 3.5722 0.0679 3.8025 6.0411 4.8491 9.6206 0.0057 3.7913 7.2967 63.4325 214.4460 70.8406 5.9167 29.0595 0.3034 55.9635 12.4921 21.1203 30.8147 76.8195 18.3175 21.6872 19.7465 161.0939 44.9580 27.6841 39.6121 15.3992 59.5698 8.4747 61.4848 502.5223 122.3830 36.8184 84.0280 204.4327 8.8362 31.4168 10.7847 7.3884 1.2982 10.7259 23.0710 22.5675 159.7584 29.2440 47.6476 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 -0.25 0.07 0.06 0.28 -0.11 -0.02 0.13 0.01 0.00 -0.12 -0.01 -0.01 -0.16 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 0.05 0.00 -0.01 -0.10 0.00 -0.03 -0.21 0.00 -0.01 -0.21 0.04 0.01 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