Gaussian 09 GINC-KIMIK2072 CBGUSER 000136596 EM64L-G09RevD.01 10-Jul-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 108.0963 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:21CCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10696.inp" -scrdir="/scratch/" chk=000136596.chk nprocshared=4 mem=3GB #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 000136596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 3 6 7 4 10 11 5 12 13 5 14 15 16 17 8 18 9 19 9 20 21 1.53 1.53 1.5078 1.5153 1.5283 1.0979 1.0959 1.5283 1.0958 1.0979 1.5297 1.0948 1.0962 1.0961 1.0948 1.3404 1.0803 1.3403 1.0802 1.4387 1.0779 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 5 5 14 3 3 3 4 4 16 1 1 8 1 1 9 6 6 9 7 7 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 6 7 6 7 7 4 10 11 10 11 11 5 12 13 12 13 13 5 14 15 14 15 15 4 16 17 16 17 17 8 18 18 9 19 19 9 20 20 8 21 21 102.5421 113.7495 112.8924 113.7434 112.8935 101.4892 104.5494 110.6607 113.5834 109.2407 111.3735 107.4042 104.5576 113.589 110.6597 111.3759 109.2318 107.3977 106.283 111.2078 110.4799 111.7493 109.8319 107.3207 106.2977 110.4757 111.1959 109.8394 111.7481 107.3159 109.6885 125.2227 125.0888 109.4882 125.4723 125.0395 109.693 126.0706 124.2364 109.6411 126.0862 124.2727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 3 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 3 3 7 7 2 2 3 3 6 6 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 18 18 1 1 19 19 6 6 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 8 18 8 18 8 18 9 19 9 19 9 19 5 14 15 5 14 15 5 14 15 4 16 17 4 16 17 4 16 17 3 16 17 3 16 17 3 16 17 9 20 9 20 8 21 8 21 7 21 7 21 38.1241 -79.3743 159.7341 161.3905 43.8921 -76.9995 -83.6479 158.8537 37.9621 -38.0766 -159.6982 79.4154 -161.3471 77.0313 -43.8551 83.6947 -37.9269 -158.8133 121.5334 -58.4534 -121.5475 58.4656 -0.008 -179.9948 -122.1354 57.8752 122.1307 -57.8587 0.001 -179.9884 -23.775 -145.6062 95.3278 94.6935 -27.1376 -146.2037 -146.8297 91.3392 -27.7269 23.6553 -95.4629 145.4874 146.7233 27.6051 -91.4446 -94.8122 146.0696 27.0199 0.0738 119.6078 -121.4059 121.5594 -118.9067 0.0796 -119.4526 0.0814 119.0676 0.0118 -179.9883 179.9987 -0.0014 0.0058 179.9984 179.9952 -0.0122 -0.0113 179.996 179.9888 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3030 LenP2D= 11311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.65D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00524 0.00899 0.01396 0.01613 0.02042 0.02100 0.02152 0.02301 0.02466 0.04195 0.04243 0.04922 0.05159 0.05246 0.05410 0.05486 0.05687 0.05838 0.06784 0.07087 0.07253 0.07308 0.08780 0.09147 0.09902 0.11369 0.11512 0.15694 0.16000 0.16002 0.16153 0.19636 0.19949 0.22115 0.25079 0.27342 0.28086 0.28321 0.29654 0.30383 0.30877 0.33918 0.33936 0.34109 0.34148 0.34167 0.34226 0.34266 0.34370 0.35961 0.36060 0.36254 0.36299 0.37951 0.51987 0.58065 RFO step: Lambda=-9.69375433D-07. 1 2 0.00120393 0.00000078 0.00000262 0.00000253 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.96308 2.96313 2.87016 2.88431 2.94264 2.09219 2.08561 2.94279 2.08561 2.09217 2.96273 2.08791 2.08837 2.08838 2.08792 2.59455 2.06752 2.59336 2.06650 2.80080 2.06686 2.06701 1.75706 2.00179 1.96291 2.00175 1.96298 1.78613 1.82728 1.89379 1.95760 1.92560 1.97765 1.88073 1.82751 1.95754 1.89377 1.97756 1.92562 1.88068 1.84593 1.94162 1.92483 1.95718 1.92798 1.86734 1.84605 1.92505 1.94141 1.92814 1.95702 1.86723 1.92096 2.14628 2.21595 1.91577 2.15550 2.21191 1.89957 2.20732 2.17629 1.90235 2.20526 2.17557 0.71314 -1.34301 2.86459 2.87174 0.81558 -1.26000 -1.37988 2.84715 0.77157 -0.71230 -2.86375 1.34397 -2.87092 1.26082 -0.81465 1.38067 -0.77078 -2.84624 2.13072 -1.01092 -2.13079 1.01076 0.00000 3.14155 -2.15702 0.98464 2.15701 -0.98451 -0.00001 -3.14153 -0.44967 -2.57892 1.63513 1.58465 -0.54460 -2.61374 -2.58813 1.56580 -0.50333 0.44750 -1.63767 2.57651 2.58598 0.50081 -1.56820 -1.58692 2.61109 0.54209 0.00133 2.08445 -2.11764 2.12056 -2.07949 0.00160 -2.08139 0.00174 2.08283 0.00001 3.14156 -3.14154 0.00002 0.00001 -3.14157 3.14153 -0.00006 -0.00001 3.14157 -3.14157 0.00002 0.00009 0.00009 -0.00007 0.00018 -0.00026 0.00005 -0.00013 -0.00027 -0.00013 0.00005 0.00012 -0.00011 0.00000 0.00000 -0.00011 0.00000 -0.00003 -0.00004 -0.00003 -0.00008 -0.00008 -0.00006 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00002 -0.00002 -0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00014 -0.00008 -0.00005 0.00012 -0.00007 0.00008 -0.00001 -0.00007 0.00000 0.00007 -0.00007 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00002 0.00004 0.00003 0.00005 0.00002 0.00001 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00009 0.00006 0.00005 -0.00004 -0.00006 0.00005 -0.00006 -0.00004 -0.00008 -0.00005 -0.00006 -0.00006 -0.00005 0.00003 -0.00007 0.00004 -0.00007 -0.00015 -0.00002 -0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 -0.00017 0.00026 -0.00008 0.00014 -0.00014 -0.00008 -0.00011 0.00026 0.00014 -0.00008 -0.00008 -0.00014 -0.00011 0.00003 0.00019 -0.00001 0.00003 -0.00012 -0.00012 0.00003 -0.00001 0.00018 -0.00012 0.00003 -0.00012 0.00013 0.00006 -0.00018 0.00007 0.00007 -0.00013 -0.00006 0.00009 -0.00002 0.00004 0.00004 -0.00008 -0.00072 -0.00066 -0.00056 -0.00063 -0.00057 -0.00046 -0.00080 -0.00074 -0.00064 0.00071 0.00055 0.00065 0.00062 0.00046 0.00056 0.00080 0.00063 0.00074 -0.00005 -0.00005 0.00006 0.00006 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00042 0.00025 0.00028 0.00040 0.00023 0.00027 0.00011 -0.00006 -0.00003 -0.00040 -0.00027 -0.00024 -0.00010 0.00004 0.00007 -0.00039 -0.00026 -0.00022 -0.00001 -0.00006 -0.00027 0.00026 0.00020 0.00000 0.00005 -0.00001 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 0.00059 -0.00046 0.00044 -0.00107 0.00021 -0.00032 -0.00108 -0.00032 0.00020 0.00029 -0.00027 0.00008 0.00007 -0.00027 -0.00002 0.00002 -0.00011 -0.00001 0.00007 -0.00021 -0.00013 -0.00046 -0.00047 0.00043 -0.00047 0.00040 0.00058 0.00030 -0.00064 0.00041 0.00018 -0.00017 -0.00010 0.00028 0.00041 -0.00064 -0.00016 0.00017 -0.00009 0.00007 -0.00021 0.00037 0.00052 -0.00039 -0.00034 0.00005 0.00035 -0.00021 -0.00040 0.00053 -0.00032 -0.00055 0.00078 -0.00023 -0.00045 0.00066 -0.00022 0.00045 -0.00008 -0.00038 -0.00004 0.00042 -0.00037 -0.00039 -0.00045 -0.00016 -0.00153 -0.00158 -0.00130 -0.00079 -0.00084 -0.00056 0.00032 0.00009 0.00036 0.00146 0.00123 0.00150 0.00074 0.00051 0.00078 0.00062 0.00066 -0.00068 -0.00063 -0.00005 0.00000 0.00000 0.00000 0.00005 0.00005 0.00003 0.00003 0.00015 -0.00040 -0.00008 -0.00035 -0.00091 -0.00058 -0.00046 -0.00102 -0.00070 0.00003 0.00029 0.00060 0.00064 0.00090 0.00120 0.00054 0.00081 0.00111 -0.00011 0.00013 -0.00020 -0.00003 0.00021 -0.00012 -0.00038 -0.00015 -0.00047 0.00005 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00061 0.00060 -0.00037 0.00050 -0.00103 0.00017 -0.00038 -0.00103 -0.00038 0.00016 0.00020 -0.00032 0.00002 0.00002 -0.00032 0.00001 -0.00006 -0.00007 -0.00008 -0.00008 -0.00023 -0.00017 -0.00041 -0.00044 0.00047 -0.00043 0.00043 0.00041 0.00058 -0.00073 0.00055 0.00004 -0.00025 -0.00020 0.00056 0.00055 -0.00072 -0.00024 0.00003 -0.00019 0.00010 -0.00003 0.00036 0.00055 -0.00052 -0.00046 0.00009 0.00035 -0.00002 -0.00053 0.00056 -0.00043 -0.00042 0.00083 -0.00042 -0.00038 0.00073 -0.00035 0.00039 0.00001 -0.00040 -0.00001 0.00046 -0.00045 -0.00111 -0.00111 -0.00072 -0.00215 -0.00215 -0.00176 -0.00159 -0.00158 -0.00119 0.00104 0.00064 0.00102 0.00208 0.00169 0.00206 0.00154 0.00115 0.00152 0.00056 0.00061 -0.00062 -0.00057 -0.00005 0.00000 0.00005 0.00005 0.00000 0.00000 0.00003 0.00003 0.00057 -0.00016 0.00020 0.00005 -0.00068 -0.00032 -0.00036 -0.00108 -0.00072 -0.00037 0.00002 0.00036 0.00055 0.00094 0.00128 0.00015 0.00055 0.00088 -0.00012 0.00006 -0.00047 0.00023 0.00041 -0.00012 -0.00033 -0.00015 -0.00069 0.00005 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 2.96370 2.96373 2.86979 2.88481 2.94161 2.09235 2.08523 2.94176 2.08522 2.09233 2.96293 2.08759 2.08840 2.08839 2.08760 2.59456 2.06747 2.59329 2.06642 2.80072 2.06664 2.06684 1.75665 2.00134 1.96338 2.00132 1.96341 1.78654 1.82786 1.89306 1.95816 1.92564 1.97740 1.88052 1.82806 1.95809 1.89305 1.97732 1.92564 1.88048 1.84604 1.94159 1.92519 1.95773 1.92747 1.86688 1.84613 1.92539 1.94139 1.92761 1.95758 1.86680 1.92054 2.14711 2.21553 1.91539 2.15623 2.21156 1.89997 2.20733 2.17589 1.90234 2.20572 2.17512 0.71203 -1.34412 2.86387 2.86958 0.81343 -1.26176 -1.38147 2.84557 0.77037 -0.71127 -2.86310 1.34499 -2.86884 1.26251 -0.81258 1.38221 -0.76963 -2.84472 2.13128 -1.01031 -2.13141 1.01019 -0.00005 3.14154 -2.15698 0.98469 2.15701 -0.98451 0.00002 -3.14149 -0.44910 -2.57908 1.63533 1.58470 -0.54528 -2.61406 -2.58849 1.56472 -0.50406 0.44713 -1.63764 2.57687 2.58652 0.50175 -1.56692 -1.58677 2.61164 0.54297 0.00121 2.08452 -2.11811 2.12080 -2.07908 0.00148 -2.08172 0.00159 2.08214 0.00006 -3.14159 -3.14154 0.00000 0.00001 -3.14158 3.14152 -0.00006 -0.00004 3.14154 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000057 0.004557 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351840e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 3 6 7 4 10 11 5 12 13 5 14 15 16 17 8 18 9 19 9 20 21 1.568 1.568 1.5188 1.5263 1.5572 1.1071 1.1037 1.5573 1.1037 1.1071 1.5678 1.1049 1.1051 1.1051 1.1049 1.373 1.0941 1.3723 1.0935 1.4821 1.0937 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 2 3 3 6 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 5 5 14 3 3 3 4 4 16 1 1 8 1 1 9 6 6 9 7 7 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 6 7 6 7 7 4 10 11 10 11 11 5 12 13 12 13 13 5 14 15 14 15 15 4 16 17 16 17 17 8 18 18 9 19 19 9 20 20 8 21 21 100.672 114.694 112.4665 114.692 112.4706 102.3375 104.6956 108.5061 112.1625 110.3289 113.3109 107.7578 104.7085 112.1585 108.505 113.3058 110.3296 107.7548 105.7642 111.2464 110.2846 112.138 110.4652 106.991 105.7707 110.297 111.2347 110.4743 112.1287 106.9845 110.0629 122.9727 126.9644 109.7656 123.5012 126.7332 108.8376 126.47 124.6924 108.9965 126.3523 124.6512 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 3 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 3 3 7 7 2 2 3 3 6 6 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 18 18 1 1 19 19 6 6 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 8 18 8 18 8 18 9 19 9 19 9 19 5 14 15 5 14 15 5 14 15 4 16 17 4 16 17 4 16 17 3 16 17 3 16 17 3 16 17 9 20 9 20 8 21 8 21 7 21 7 40.8599 -76.9491 164.1287 164.5383 46.7294 -72.1929 -79.0613 163.1297 44.2075 -40.8119 -164.0806 77.0041 -164.4918 72.2395 -46.6758 79.1063 -44.1624 -163.0777 122.0812 -57.9214 -122.0855 57.912 -0.0002 179.9973 -123.5884 56.4157 123.5876 -56.4083 -0.0003 -179.9961 -25.764 -147.7614 93.686 90.7939 -31.2035 -149.7562 -148.2888 89.7138 -28.8388 25.6399 -93.8314 147.6234 148.1655 28.6942 -89.851 -90.924 149.6047 31.0595 0.076 119.4304 -121.3318 121.4994 -119.1463 0.0915 -119.2548 0.0996 119.3374 0.0005 -180.0017 -179.9968 0.001 0.0007 -179.9988 179.9963 -0.0032 -0.0008 179.9988 -179.9986 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:21CCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.529979 0.000000 1.529979 2.387118 0.000000 2.418956 1.528301 2.447040 0.000000 2.419118 2.446779 1.528333 1.529716 0.000000 1.507770 2.544076 2.543989 3.784009 3.783959 0.000000 1.515308 2.537854 2.537871 3.153871 3.154585 2.340873 0.000000 2.330598 3.469257 3.469294 4.681331 4.681628 1.340362 2.272133 0.000000 2.334052 3.466878 3.466855 4.385353 4.385958 2.272880 1.340334 1.438674 0.000000 2.175214 1.097894 2.789384 2.155678 2.976139 2.700022 3.458767 3.843991 4.201355 0.000000 2.209829 1.095862 3.368435 2.181140 3.355523 2.987254 2.699881 3.606165 3.464531 1.768058 0.000000 2.209839 3.368304 1.095786 3.355231 2.181140 2.987436 2.699776 3.606519 3.464566 3.851334 4.249930 0.000000 2.175170 2.789737 1.097853 2.977326 2.155561 2.699634 3.458628 3.843643 4.201018 2.754920 3.851639 1.767890 0.000000 3.325572 2.178266 3.215139 1.094799 2.186264 4.536427 4.216641 5.558808 5.402217 2.336587 2.744365 4.181557 3.452116 0.000000 2.966917 2.170185 3.183406 1.096208 2.163217 4.394104 3.190001 5.054499 4.465297 3.011257 2.362723 3.903404 3.915396 1.764897 0.000000 2.968183 3.184302 2.170100 2.163252 1.096127 4.395113 3.192439 5.056195 4.467599 3.915139 3.905314 2.362223 3.010592 2.904276 2.273626 0.000000 3.325049 3.213806 2.178119 2.186222 1.094763 4.535404 4.217161 5.558403 5.402512 3.449236 4.180788 2.744898 2.335808 2.341030 2.905103 1.764748 0.000000 2.306333 2.998797 2.998756 4.256489 4.256173 1.080266 3.394478 2.151334 3.315782 2.736164 3.524743 3.525089 2.735843 4.809127 5.032346 5.032828 4.807536 0.000000 2.315792 2.989126 2.989045 3.139751 3.140666 3.394509 1.080241 3.314927 2.150812 4.039780 3.055695 3.055222 4.039651 4.223857 2.840591 2.843461 4.224962 4.423837 0.000000 3.378373 4.442613 4.442725 5.724231 5.724525 2.158652 3.296312 1.077907 2.230831 4.687761 4.504669 4.505231 4.687440 6.561592 6.109332 6.111033 6.561128 2.596031 4.297233 0.000000 3.382689 4.439071 4.439066 5.274272 5.275016 3.297167 2.158822 2.231243 1.077963 5.222452 4.294800 4.294832 5.222106 6.315688 5.194427 5.197007 6.316306 4.298272 2.595500 2.652151 0.000000 3.6459041 1.2729361 1.2553246 -9.88100 -9.88065 -9.88064 -9.88055 -0.79802 -0.74342 -0.64251 -0.64102 -0.63209 -0.54567 -0.50115 -0.48010 -0.47211 -0.45370 -0.41845 -0.39638 -0.37586 -0.34806 -0.34256 -0.32606 -0.31985 -0.29390 -0.29292 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102 103 104 105 106 107 108 109 110 111 112 113 114 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 -9.90210 -9.88573 -9.88570 -9.88363 -9.88259 -9.88100 -9.88065 -9.88064 -9.88055 -0.79802 -0.74342 -0.64251 -0.64102 -0.63209 -0.54567 -0.50115 -0.48010 -0.47211 -0.45370 -0.41845 -0.39638 -0.37586 -0.34806 -0.34256 -0.32606 -0.31985 -0.29390 -0.29292 -0.28111 -0.27346 -0.26994 -0.25660 -0.18223 -0.04431 0.05311 0.08635 0.09832 0.11052 0.11609 0.11972 0.14086 0.14636 0.15557 0.16336 0.16378 0.17586 0.18944 0.19863 0.20761 0.22372 0.22884 0.23763 0.24482 0.26896 0.27525 0.27553 0.28247 0.29765 0.30631 0.31729 0.34525 0.35478 0.36122 0.37465 0.38268 0.39322 0.41723 0.41890 0.43046 0.44573 0.46085 0.47460 0.48476 0.48664 0.48946 0.52186 0.55803 0.58559 0.60005 0.61993 0.66460 0.66634 0.68393 0.73912 0.75924 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0.00318 0.05577 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.17431 0.81395 0.73750 0.49127 0.90234 0.86389 0.85796 -0.07912 -0.07403 0.02516 1.17428 0.81416 0.72748 0.62867 0.85228 0.92242 0.89877 0.08748 0.22456 0.17293 1.17428 0.81416 0.72748 0.62867 0.85225 0.92227 0.89901 0.08740 0.22408 0.17366 1.17426 0.81424 0.72671 0.59247 0.89174 0.91960 0.86833 0.14305 0.23319 0.09424 1.17426 0.81424 0.72671 0.59238 0.89172 0.91952 0.86849 0.14286 0.23296 0.09451 1.17440 0.81403 0.75483 0.51217 0.90808 0.93552 0.76459 0.04190 0.20932 0.23454 1.17440 0.81406 0.75460 0.49752 0.92864 0.91210 0.76838 0.04925 0.17220 0.23765 1.17440 0.81413 0.76066 0.47642 0.95494 0.90801 0.76956 0.13367 0.00814 0.25373 1.17440 0.81411 0.75873 0.49243 0.94556 0.91880 0.76797 0.06952 0.08501 0.25059 0.51908 0.26482 0.51775 0.23741 0.51778 0.23739 0.51910 0.26470 0.52019 0.26209 0.52097 0.24710 0.52100 0.24708 0.52021 0.26204 0.52087 0.22382 0.52075 0.22058 0.52229 0.23351 0.52244 0.23311 -0.8036 -0.1253 -0.0004 0.8133 -52.4966 -51.6333 -57.0285 0.6152 0.0015 0.0217 1.2229 2.0862 -3.3090 0.6152 0.0015 0.0217 24.0078 0.0403 0.0044 5.2734 -0.9056 -0.0083 -0.9514 0.2590 0.0008 0.0230 -940.9939 -251.9650 -263.0141 14.4919 0.0619 1.9474 0.1422 0.0174 -0.0507 -199.8558 -222.1966 -94.4258 0.0995 -0.0152 1.9495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:21CCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.567997 0.000000 1.568020 2.414109 0.000000 2.474313 1.557176 2.492030 0.000000 2.474611 2.491858 1.557258 1.567810 0.000000 1.518821 2.599093 2.599083 3.863516 3.863633 0.000000 1.526312 2.572425 2.572507 3.152066 3.152958 2.372151 0.000000 2.371206 3.555245 3.555274 4.769442 4.769885 1.372978 2.324690 0.000000 2.372689 3.541768 3.541831 4.429114 4.429920 2.322897 1.372346 1.482122 0.000000 2.187783 1.107138 2.762091 2.201913 3.000674 2.746438 3.491318 3.933154 4.285123 0.000000 2.232109 1.103658 3.409293 2.236743 3.429523 2.990763 2.749530 3.646340 3.524527 1.785821 0.000000 2.232077 3.409154 1.103655 3.429122 2.236750 2.991056 2.749281 3.646568 3.524473 3.823931 4.309975 0.000000 2.187781 2.762622 1.107128 3.002038 2.201987 2.746037 3.491247 3.932686 4.284811 2.653100 3.824303 1.785777 0.000000 3.398616 2.211894 3.269812 1.104874 2.232559 4.646660 4.230561 5.675985 5.467602 2.407330 2.794637 4.261622 3.489063 0.000000 3.007266 2.199836 3.238321 1.105120 2.211538 4.444685 3.160873 5.103222 4.464396 3.068711 2.431350 3.998751 3.953137 1.776415 0.000000 3.009033 3.239530 2.200069 2.211656 1.105123 4.446261 3.163928 5.105498 4.467362 3.952905 4.001075 2.431033 3.068425 2.961707 2.340762 0.000000 3.398191 3.268402 2.211825 2.232448 1.104882 4.645775 4.231338 5.675749 5.468197 3.485747 4.260728 2.795391 2.406645 2.400366 2.962554 1.776350 0.000000 2.304906 3.025276 3.025192 4.325254 4.325031 1.094086 3.429058 2.211027 3.388452 2.746396 3.496883 3.497259 2.745904 4.912648 5.078979 5.079900 4.911056 0.000000 2.316892 2.986181 2.986230 3.061612 3.062736 3.429754 1.093544 3.388598 2.207782 4.036676 3.105920 3.105375 4.036726 4.152917 2.738297 2.741810 4.154369 4.453510 0.000000 3.433826 4.544279 4.544286 5.831059 5.831452 2.206020 3.366865 1.093737 2.288723 4.797929 4.553364 4.553648 4.797354 6.701085 6.172926 6.175145 6.700729 2.680996 4.394334 0.000000 3.435940 4.525160 4.525224 5.314689 5.315629 3.365366 2.204382 2.288370 1.093814 5.323948 4.373581 4.373462 5.323611 6.374743 5.183099 5.186326 6.375701 4.395151 2.674744 2.726565 0.000000 3.5093414 1.2366491 1.2145546 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3028 LenP2D= 11253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.67D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -349.403752114796 -349.468750741833 -0.064998627037 -349.606251512079 -0.137500770246 -349.606102144423 0.000149367655 -349.611221349488 -0.005119205064 -349.611512788897 -0.000291439409 -349.611516737128 -0.000003948231 -349.611519113691 -0.000002376563 -349.611573509278 -0.000054395588 -349.611573621287 -0.000000112009 -349.611573627683 -0.000000006395 -349.611573647183 -0.000000019500 -349.611573652071 -0.000000004888 -349.611573652133 -0.000000000062 -349.611573652131 0.000000000002 -349.611573652 15 3.484181288442e+02 -1.699643641211e+03 5.574384167781e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22532440. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16149005e-01 -4.93080315e-02 -1.51798230e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014849142 -0.004365836 -0.000000946 -0.005583771 -0.002673416 -0.013655012 -0.005610505 -0.002809655 0.013573911 -0.010172165 0.005569255 -0.008940788 -0.010175768 0.005487720 0.008994769 -0.016889333 -0.014288333 -0.000077290 -0.025168761 0.006990234 0.000031314 0.029691987 -0.006653202 -0.000020635 0.022652763 0.017096218 0.000051985 0.002124026 -0.006315227 0.000226753 0.004926168 0.000242192 -0.003696007 0.004945572 0.000247656 0.003729824 0.002142633 -0.006344878 -0.000269356 -0.005240414 -0.001682536 -0.003814029 -0.001194060 0.004911308 -0.003486318 -0.001238186 0.004930837 0.003544016 -0.005266685 -0.001735956 0.003795810 -0.004810669 -0.009067107 -0.000032775 -0.007730049 0.006501081 0.000022915 0.010378189 -0.004427548 -0.000012827 0.007369885 0.008387195 0.000034687 0.029691987 0.008738939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -349.620347038710 -349.620483488340 -0.000136449630 -349.620479574073 0.000003914267 -349.620485233174 -0.000005659101 -349.620555963806 -0.000070730632 -349.620556071370 -0.000000107564 -349.620556049698 0.000000021672 -349.620556123857 -0.000000074160 -349.620556126910 -0.000000003053 -349.620556126968 -0.000000000058 -349.620556126990 -0.000000000022 -349.620556126990 0.000000000000 -349.620556127 12 3.476801736322e+02 -1.684464129899e+03 5.502980603592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22531624. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.17439 0.81398 0.73430 0.51783 0.88752 0.85761 0.84215 -0.05942 -0.05345 0.03870 1.17435 0.81418 0.72654 0.64656 0.83966 0.91174 0.88722 0.09436 0.20270 0.17514 1.17435 0.81418 0.72654 0.64661 0.83962 0.91154 0.88747 0.09429 0.20243 0.17572 1.17432 0.81427 0.72519 0.61792 0.88257 0.91030 0.85360 0.14267 0.21790 0.10214 1.17432 0.81427 0.72519 0.61789 0.88252 0.91014 0.85378 0.14244 0.21753 0.10243 1.17445 0.81409 0.75410 0.53080 0.89476 0.92538 0.76063 0.03576 0.19832 0.24384 1.17445 0.81411 0.75459 0.51380 0.91814 0.90204 0.76032 0.04213 0.15786 0.24537 1.17448 0.81420 0.75998 0.50721 0.94083 0.88763 0.75953 0.13067 0.01755 0.26219 1.17447 0.81418 0.75739 0.52349 0.92809 0.90107 0.76010 0.06896 0.09168 0.26004 0.51505 0.27974 0.51410 0.24476 0.51410 0.24482 0.51506 0.27961 0.51541 0.27539 0.51672 0.25649 0.51672 0.25654 0.51542 0.27538 0.51465 0.23943 0.51491 0.23620 0.51461 0.25050 0.51492 0.25059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C H H H H H H H H H H H H 0.246386 -0.472458 -0.472738 -0.440873 -0.440503 -0.332134 -0.282803 -0.254265 -0.279469 0.205206 0.241141 0.241079 0.205326 0.209196 0.226782 0.226743 0.209202 0.245923 0.248892 0.234883 0.234485 0.00000 -3.48145607e-01 -5.73710679e-02 -1.37634975e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8849 -0.1458 -0.0003 0.8968 -52.4031 -51.8012 -57.4197 0.5236 0.0019 0.0221 1.4715 2.0735 -3.5450 0.5236 0.0019 0.0221 23.1320 -0.3295 0.0028 5.0736 -0.4822 -0.0032 -1.6535 0.1480 0.0019 0.0240 -962.4116 -262.8623 -269.3476 15.4463 0.0829 4.0626 0.1459 0.0314 -0.0656 -206.9598 -229.1380 -98.3517 0.0982 -0.0035 1.7767 0 -349.6205561 5.378E-9 1.183E-4 1.0940565,1.5415966,-2.6356531,0.3892572,0.0014135,0.0164592 C01 [X(C9H12)] -0.3481456 -0.0573711 -0.0001376 @ 0.000365641 -0.000058571 -0.000002658 -0.000257517 0.000226817 -0.000044073 -0.000255471 0.000228221 0.000046997 0.000188820 -0.000225584 -0.000193650 0.000183326 -0.000226848 0.000194587 -0.000273662 -0.000152244 0.000001433 -0.000031993 0.000123889 0.000002207 0.000005367 0.000021038 -0.000001039 0.000012356 0.000047820 0.000000359 0.000028950 -0.000052822 0.000001307 -0.000116080 -0.000051049 0.000081304 -0.000115773 -0.000051250 -0.000081394 0.000028408 -0.000050253 -0.000003528 0.000093954 0.000106078 -0.000015004 -0.000053710 0.000023026 0.000028677 -0.000048489 0.000022225 -0.000031317 0.000094093 0.000106935 0.000017318 0.000098642 0.000011388 -0.000000443 0.000106062 0.000020214 0.000000470 -0.000070280 0.000039660 -0.000000811 0.000017356 -0.000108689 -0.000000740 108.0963 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:21CCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000136596 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:21CCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7567.inp" -scrdir="/scratch/" chk=000136596-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 000136596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000400 0.000120 0.004692 0.001623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 436.8653475877 114 264 114 33 33 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 21 21 21 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 0 108.0963 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:21CCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.567996 0.000000 1.568020 2.414108 0.000000 2.474313 1.557176 2.492030 0.000000 2.474611 2.491857 1.557257 1.567810 0.000000 1.518821 2.599094 2.599083 3.863517 3.863633 0.000000 1.526312 2.572425 2.572506 3.152065 3.152958 2.372152 0.000000 2.371205 3.555245 3.555274 4.769442 4.769884 1.372977 2.324690 0.000000 2.372689 3.541768 3.541831 4.429114 4.429920 2.322897 1.372347 1.482122 0.000000 2.187782 1.107138 2.762090 2.201912 3.000673 2.746438 3.491317 3.933154 4.285123 0.000000 2.232108 1.103658 3.409293 2.236743 3.429522 2.990763 2.749529 3.646339 3.524527 1.785821 0.000000 2.232077 3.409153 1.103654 3.429122 2.236749 2.991057 2.749281 3.646568 3.524473 3.823931 4.309974 0.000000 2.187781 2.762622 1.107128 3.002038 2.201987 2.746037 3.491247 3.932686 4.284811 2.653099 3.824303 1.785777 0.000000 3.398616 2.211894 3.269813 1.104874 2.232559 4.646661 4.230561 5.675985 5.467603 2.407330 2.794637 4.261622 3.489063 0.000000 3.007266 2.199835 3.238321 1.105120 2.211538 4.444685 3.160872 5.103222 4.464397 3.068710 2.431349 3.998750 3.953137 1.776415 0.000000 3.009034 3.239530 2.200070 2.211656 1.105123 4.446262 3.163928 5.105498 4.467362 3.952905 4.001075 2.431032 3.068424 2.961707 2.340763 0.000000 3.398192 3.268402 2.211825 2.232448 1.104882 4.645776 4.231338 5.675749 5.468198 3.485747 4.260728 2.795391 2.406646 2.400367 2.962554 1.776349 0.000000 2.304906 3.025276 3.025192 4.325254 4.325030 1.094087 3.429058 2.211028 3.388453 2.746396 3.496883 3.497260 2.745904 4.912648 5.078979 5.079900 4.911057 0.000000 2.316892 2.986181 2.986229 3.061612 3.062735 3.429753 1.093543 3.388598 2.207783 4.036675 3.105920 3.105375 4.036725 4.152917 2.738297 2.741810 4.154369 4.453510 0.000000 3.433826 4.544279 4.544286 5.831059 5.831452 2.206019 3.366865 1.093737 2.288723 4.797929 4.553363 4.553648 4.797353 6.701085 6.172926 6.175145 6.700730 2.680997 4.394334 0.000000 3.435940 4.525160 4.525224 5.314689 5.315629 3.365366 2.204383 2.288369 1.093813 5.323948 4.373581 4.373462 5.323610 6.374743 5.183099 5.186326 6.375701 4.395151 2.674744 2.726564 0.000000 C9H12 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 0 108.0963 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3/rA:21CCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.5093416 1.2366491 1.2145546 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= 3081 NPrTT= 15450 LenC2= 3028 LenP2D= 11253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.67D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -349.437843083871 -349.494419217480 -0.056576133608 -349.613759362596 -0.119340145116 -349.613087936387 0.000671426209 -349.619964256342 -0.006876319955 -349.620476296988 -0.000512040646 -349.620480882720 -0.000004585731 -349.620482771333 -0.000001888613 -349.620546892133 -0.000064120800 -349.620547006677 -0.000000114545 -349.620547020501 -0.000000013823 -349.620547056647 -0.000000036146 -349.620547066138 -0.000000009491 -349.620547066180 -0.000000000042 -349.620547066188 -0.000000000008 -349.620547066194 -0.000000000006 -349.620547066 16 3.476802305680e+02 -1.684464212362e+03 5.502980871401e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22531816. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22533323. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.05D-15 1.52D-09 XBig12= 1.59D+02 8.00D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.05D-15 1.52D-09 XBig12= 4.22D+01 2.16D+00. 63 vectors produced by pass 2 Test12= 4.05D-15 1.52D-09 XBig12= 1.78D-01 8.91D-02. 63 vectors produced by pass 3 Test12= 4.05D-15 1.52D-09 XBig12= 4.30D-05 8.72D-04. 28 vectors produced by pass 4 Test12= 4.05D-15 1.52D-09 XBig12= 6.37D-09 1.42D-05. 3 vectors produced by pass 5 Test12= 4.05D-15 1.52D-09 XBig12= 1.44D-13 7.20D-08. 1 vectors produced by pass 6 Test12= 4.05D-15 1.52D-09 XBig12= 9.83D-17 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.918 -1.547 84.901 0.003 -0.032 66.623 194.287 -7.063 161.659 0.015 -0.109 103.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT580.600S 2017-07-10T17:44:05.000+02:00 -9.90859 -9.89327 -9.89326 -9.89312 -9.89294 -9.88964 -9.88957 -9.88831 -9.88752 -0.78387 -0.72982 -0.63564 -0.63421 -0.62547 -0.54372 -0.50286 -0.47799 -0.46563 -0.44596 -0.41346 -0.39150 -0.37101 -0.34706 -0.34165 -0.31896 -0.31786 -0.29345 -0.29314 -0.28354 -0.27431 -0.27363 -0.24995 -0.18115 -0.05012 0.04072 0.08560 0.09583 0.10478 0.11151 0.11636 0.13269 0.14071 0.15265 0.15888 0.16053 0.16736 0.17996 0.19734 0.20344 0.21686 0.21970 0.22646 0.24487 0.26301 0.26609 0.27646 0.27724 0.30074 0.30535 0.31085 0.33812 0.34962 0.35248 0.37017 0.37358 0.37883 0.40891 0.41063 0.41637 0.43078 0.43798 0.45209 0.46400 0.47223 0.48018 0.51794 0.54357 0.57256 0.59122 0.60885 0.64183 0.67371 0.67495 0.70183 0.75128 0.87243 0.88580 0.93970 0.93987 0.94837 0.99473 1.01223 1.04485 1.09345 1.10103 1.13001 1.15388 1.16920 1.17439 1.19129 1.26766 1.28437 1.37779 1.41242 1.47661 22.36993 22.50377 22.52064 22.60989 22.61342 22.67782 22.68491 22.70232 22.74462 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 C C C C C C C C C H H H H H H H H H H H H 0.246422 -0.472456 -0.472734 -0.440856 -0.440493 -0.332158 -0.282794 -0.254278 -0.279464 0.205199 0.241138 0.241076 0.205320 0.209191 0.226772 0.226735 0.209198 0.245929 0.248885 0.234887 0.234483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.246422 -0.026120 -0.026338 -0.004893 -0.004560 -0.086229 -0.033910 -0.019391 -0.044980 0.00000 3.47543500e-01 -6.09146559e-02 4.07297413e-05 1.12917896e+02 -1.54689106e+00 8.49011494e+01 3.19565346e-03 -3.22582793e-02 6.66231836e+01 -16.2224 -13.9089 -0.0007 -0.0006 -0.0005 11.5312 73.4609 131.2042 147.2995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.3506 131.2025 147.2585 220.4420 342.7651 421.7317 516.4497 563.2883 629.9172 656.0508 733.1612 744.0939 785.0862 803.6843 812.1123 843.4182 880.9787 920.6871 930.5991 936.1941 947.1284 984.2144 1019.5264 1029.2408 1053.8411 1068.6340 1072.3585 1086.4219 1138.1364 1183.8055 1203.3241 1219.8330 1232.2848 1270.0248 1274.4266 1296.6204 1299.0685 1313.7287 1368.7339 1458.3669 1468.4646 1468.6793 1488.2676 1515.4409 1580.9015 2989.9636 2995.1344 2996.4131 3012.4136 3043.5337 3063.7263 3071.5631 3083.1022 3146.5641 3155.0374 3174.1281 3191.5043 1.6771 3.2827 2.6674 2.3523 2.0923 4.2891 2.6446 2.7478 2.3996 1.9793 1.3940 1.2867 1.9233 3.3611 1.5996 3.5999 2.6375 1.8746 1.3163 1.3914 2.2936 1.9774 1.8947 1.5877 2.0673 1.4186 4.6194 1.0904 1.4747 1.3538 1.7716 1.1650 1.7126 1.2538 1.3188 1.3783 1.4661 1.6818 2.0565 1.0793 1.0831 1.0907 1.1187 5.9901 5.6642 1.0613 1.0621 1.0618 1.0651 1.1013 1.1006 1.1022 1.1047 1.0852 1.0888 1.1031 1.1107 0.0053 0.0333 0.0341 0.0673 0.1448 0.4495 0.4156 0.5137 0.5610 0.5019 0.4415 0.4197 0.6985 1.2791 0.6216 1.5088 1.2061 0.9363 0.6716 0.7185 1.2122 1.1286 1.1604 0.9909 1.3527 0.9545 3.1298 0.7583 1.1255 1.1178 1.5114 1.0213 1.5323 1.1915 1.2620 1.3652 1.4578 1.7102 2.2700 1.3525 1.3760 1.3861 1.4599 8.1052 8.3406 5.5899 5.6139 5.6169 5.6948 6.0107 6.0867 6.1267 6.1868 6.3302 6.3857 6.5482 6.6654 0.0076 1.5128 0.0503 0.3692 0.7879 0.9262 3.8991 0.1587 0.8611 1.9529 0.7896 120.4789 4.1858 5.6954 0.5403 6.0549 1.8992 11.1131 0.2772 0.0751 14.1055 11.4524 3.3905 2.1531 3.8042 6.0063 3.5346 9.5811 3.5952 0.2880 0.1441 0.6100 1.9854 0.7150 0.1338 1.3440 1.6410 1.6690 4.6079 3.9257 7.0145 9.4253 3.9631 9.9058 0.0570 8.1990 43.5166 49.7953 51.2137 12.5623 9.4677 24.0765 78.5201 0.3827 9.9953 30.4000 13.3560 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.01 -0.03 -0.03 -0.01 0.03 -0.03 -0.08 0.13 0.01 0.08 -0.14 0.01 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