Gaussian 09 GINC-KIMIK2025 CBGUSER 000016927 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,9,8,13,14,7,6,12,11,10,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s8;s4s7s9;s5s6;s2s7;s1s12;s13s14;s8;s9;s16;s17s18;s1;s15;s16;s17;s18;s19;s5;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19496.inp" -scrdir="/scratch/" chk=000016927.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016927 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 12 13 14 15 16 16 17 17 18 18 19 20 20 20 14 20 13 28 10 11 12 26 27 7 10 12 11 13 9 10 16 11 17 14 15 15 21 18 22 19 23 19 24 25 29 30 31 1.3639 1.4255 1.3633 0.9724 1.2246 1.2246 1.4155 1.0116 1.0097 1.3965 1.4772 1.4001 1.4772 1.4001 1.3965 1.4771 1.4 1.4771 1.4 1.3951 1.3951 1.3935 1.0876 1.3951 1.0867 1.3952 1.0867 1.3935 1.0862 1.0862 1.0934 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 14 13 12 12 26 7 7 10 6 6 11 9 9 10 8 8 11 3 3 6 4 4 7 5 5 6 2 2 7 1 1 12 13 13 14 8 8 18 9 9 19 16 16 19 17 17 18 1 1 1 29 29 30 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 28 26 27 27 10 12 12 11 13 13 10 16 16 11 17 17 6 8 8 7 9 9 6 14 14 7 15 15 12 15 15 14 21 21 18 22 22 19 23 23 19 24 24 18 25 25 29 30 31 30 31 31 116.9769 109.6206 119.6581 121.0097 119.3032 120.4764 119.915 119.6087 120.4771 119.9191 119.6037 120.4788 119.9118 119.6094 120.4786 119.913 119.6084 122.4394 118.5155 119.045 121.7401 119.2158 119.0441 122.5394 117.4836 119.977 122.8355 117.191 119.9735 121.1409 118.7524 120.1067 120.1087 120.5031 119.3881 119.9898 121.4868 118.5234 119.9873 121.4315 118.5812 120.0998 119.9445 119.9557 120.0984 119.9453 119.9564 108.2499 111.0343 110.3307 108.6067 108.5915 109.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 20 20 14 14 14 28 28 26 26 27 27 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 5 5 6 6 2 2 7 7 1 1 12 12 8 8 22 22 9 9 23 23 16 16 24 24 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 20 20 20 13 13 12 12 12 12 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 12 15 29 30 31 7 15 6 14 6 14 11 13 11 13 3 8 3 8 5 14 5 14 4 9 4 9 2 15 2 15 11 17 11 17 3 6 3 6 18 22 18 22 4 7 4 7 19 23 19 23 1 15 1 15 14 21 14 21 13 21 13 21 19 24 19 24 18 25 18 25 17 25 17 25 -89.9914 89.9899 176.7365 57.6087 -64.5659 179.9752 -0.0178 178.2952 -1.6938 0.2655 -179.7235 0.0226 -179.9943 -179.9781 0.005 -179.9708 -0.0181 0.0299 179.9826 -179.9988 -0.0101 0.0004 179.9892 179.9884 -0.0221 0.0053 179.9947 -179.9921 0.0008 -0.0088 179.984 -0.0133 -179.9842 179.9759 0.0049 179.968 0.0133 -0.0213 -179.9759 0.0131 -179.9903 -179.9976 -0.001 -179.9929 0.0174 -0.0219 179.9884 -0.0237 179.9889 -179.9949 0.0177 -0.0203 179.9987 179.9905 0.0094 179.9917 -0.0627 -0.0015 179.9441 -179.9851 0.0687 -0.0036 -179.9498 -0.0124 179.9949 179.9909 -0.0018 0.0245 -179.9951 -179.9878 -0.0073 -0.0064 -179.9868 179.9863 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8994 LenP2D= 29761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.17D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00692 0.00852 0.01332 0.01395 0.01601 0.01650 0.01725 0.01770 0.01824 0.01876 0.01920 0.01989 0.02101 0.02111 0.02117 0.02120 0.02122 0.02156 0.02160 0.02166 0.02169 0.02228 0.02702 0.03952 0.04247 0.06315 0.10224 0.10825 0.13127 0.14719 0.15612 0.15969 0.16000 0.16001 0.16044 0.16092 0.16215 0.16469 0.16802 0.20985 0.22000 0.22585 0.23677 0.24522 0.24598 0.24847 0.24895 0.25007 0.25050 0.25086 0.25477 0.26480 0.30027 0.31603 0.33086 0.34059 0.34249 0.34426 0.34515 0.34809 0.35172 0.35201 0.35250 0.35256 0.35556 0.37357 0.39738 0.40568 0.41906 0.42234 0.42939 0.43816 0.45396 0.45695 0.45757 0.45952 0.46009 0.46064 0.46546 0.48023 0.48452 0.51695 0.52753 0.53431 0.74431 0.78895 0.91038 RFO step: Lambda=-1.06381370D-06. 1 2 3 0.00156125 0.00000247 0.00000000 0.00000216 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.64133 2.77101 2.64031 1.87534 2.44813 2.40917 2.59036 1.92383 1.95379 2.74501 2.78188 2.71365 2.81321 2.68215 2.68534 2.80534 2.68194 2.83582 2.67903 2.72767 2.69731 2.63232 2.07187 2.65898 2.06767 2.66033 2.06827 2.68338 2.07013 2.07026 2.07709 2.09095 2.09116 2.05965 1.92243 2.07591 2.02422 2.18303 2.11169 2.10853 2.06296 2.10456 2.06368 2.11495 2.10657 2.09309 2.08352 2.12456 2.08621 2.07241 2.13151 2.08018 2.07150 2.15427 2.08144 2.04748 2.15440 2.06206 2.06672 2.09826 2.07157 2.11335 1.98169 2.19029 2.11120 2.10289 2.07824 2.10206 2.09742 2.06047 2.12529 2.10055 2.05641 2.12622 2.09372 2.09552 2.09395 2.09538 2.09482 2.09298 1.83782 1.93451 1.93468 1.91763 1.91667 1.92097 3.13966 -0.00247 -3.13927 1.07108 -1.06750 -3.12979 0.01428 -3.13565 0.00383 0.00010 3.13958 -0.00086 3.14090 3.14159 0.00017 3.14090 -0.00229 -0.00153 3.13847 3.13921 -0.00027 -0.00155 -3.14102 -3.13953 0.00373 0.00188 -3.13804 -3.13943 -0.00037 0.00234 3.14140 0.00052 -3.14125 3.14144 -0.00032 -3.14068 0.00246 0.00158 -3.13846 0.00016 -3.14098 3.14109 -0.00005 3.13960 -0.00359 -0.00182 3.13817 0.00027 -3.14099 -3.14149 0.00044 0.00206 -3.13902 -3.14153 0.00057 3.13978 -0.00091 0.00068 -3.14001 3.14139 -0.00112 -0.00078 3.13989 0.00007 -3.14127 3.14119 -0.00015 -0.00005 -3.14156 3.14119 -0.00032 -0.00012 3.14139 3.14122 -0.00046 0.00013 -0.00016 0.00006 -0.00001 -0.00005 0.00006 0.00005 -0.00001 -0.00002 0.00007 0.00015 -0.00001 -0.00011 -0.00015 0.00001 0.00001 0.00003 0.00000 0.00002 0.00016 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00007 0.00006 0.00010 0.00010 -0.00020 -0.00005 -0.00010 0.00015 0.00003 0.00008 -0.00012 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00008 -0.00001 -0.00008 0.00006 0.00003 0.00005 -0.00006 0.00001 -0.00006 0.00001 0.00005 0.00002 -0.00004 0.00002 -0.00006 0.00001 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00008 0.00004 -0.00007 0.00002 -0.00004 0.00001 0.00000 -0.00005 0.00001 -0.00002 -0.00009 -0.00010 -0.00009 -0.00001 0.00006 0.00014 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00005 0.00003 0.00005 0.00009 0.00002 0.00010 0.00002 0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00008 -0.00007 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00000 -0.00003 -0.00020 -0.00002 -0.00001 -0.00001 -0.00007 -0.00003 0.00015 0.00004 -0.00002 -0.00003 0.00002 0.00010 -0.00001 0.00006 0.00000 -0.00009 0.00001 0.00009 -0.00003 0.00003 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00050 -0.00006 0.00001 0.00012 -0.00012 -0.00005 0.00000 0.00005 0.00015 0.00003 -0.00017 0.00008 0.00003 -0.00012 -0.00001 -0.00002 0.00003 0.00007 0.00000 -0.00009 -0.00013 0.00019 -0.00007 0.00010 -0.00011 0.00001 -0.00014 0.00018 -0.00004 -0.00025 0.00029 -0.00004 0.00003 -0.00010 0.00006 -0.00001 0.00007 -0.00006 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00019 0.00016 0.00012 0.00006 -0.00019 0.00003 0.00068 0.00026 -0.00031 -0.00036 -0.00059 0.00102 0.00116 -0.00192 -0.00087 0.00102 0.00207 -0.00013 -0.00015 -0.00031 -0.00033 -0.00030 0.00052 -0.00012 0.00069 0.00140 0.00035 0.00122 0.00017 0.00137 -0.00039 0.00139 -0.00036 0.00015 0.00001 0.00012 -0.00002 -0.00015 -0.00009 -0.00008 -0.00002 0.00041 -0.00038 0.00035 -0.00045 -0.00003 -0.00007 0.00003 0.00000 -0.00115 0.00053 -0.00121 0.00047 0.00006 0.00003 0.00011 0.00009 -0.00143 -0.00102 -0.00044 -0.00003 0.00017 0.00036 0.00031 0.00050 0.00016 -0.00003 -0.00030 -0.00049 0.00005 0.00004 0.00008 0.00008 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00011 -0.00037 0.00006 0.00004 0.00022 0.00009 0.00003 0.00001 -0.00001 0.00011 -0.00002 -0.00015 -0.00022 -0.00020 0.00003 -0.00010 0.00006 0.00001 0.00003 0.00041 0.00002 -0.00012 -0.00001 -0.00006 0.00001 -0.00006 0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00012 0.00004 -0.00032 0.00032 0.00047 0.00034 -0.00081 0.00005 -0.00022 0.00018 -0.00012 0.00014 -0.00002 -0.00010 -0.00007 0.00017 0.00003 0.00001 -0.00004 0.00001 -0.00006 0.00005 -0.00005 -0.00004 0.00010 -0.00009 0.00000 0.00009 -0.00003 -0.00011 0.00015 0.00040 -0.00042 0.00002 -0.00018 0.00018 0.00000 0.00005 -0.00022 0.00017 0.00002 -0.00012 0.00009 0.00000 -0.00004 0.00003 -0.00001 -0.00005 0.00005 0.00024 0.00025 0.00011 -0.00055 0.00029 -0.00031 0.00111 0.00086 -0.00197 -0.00158 -0.00143 -0.00515 -0.00598 -0.00146 -0.00082 -0.00063 0.00001 -0.00010 -0.00007 -0.00016 -0.00013 0.00090 0.00123 0.00096 0.00129 0.00036 -0.00028 0.00030 -0.00034 -0.00094 -0.00117 -0.00097 -0.00120 -0.00048 0.00037 -0.00045 0.00040 -0.00025 -0.00010 -0.00010 0.00005 -0.00074 -0.00106 -0.00089 -0.00121 0.00007 0.00015 0.00022 0.00030 0.00113 0.00136 0.00099 0.00121 -0.00014 -0.00022 0.00000 -0.00008 -0.00037 -0.00013 0.00024 0.00048 0.00065 0.00008 -0.00019 -0.00076 0.00002 0.00060 -0.00025 0.00033 -0.00011 -0.00015 -0.00018 -0.00023 0.00011 0.00011 0.00019 0.00020 0.00002 0.00001 0.00006 0.00006 0.00007 -0.00042 0.00006 0.00002 0.00003 0.00007 0.00001 0.00000 -0.00008 0.00008 0.00014 -0.00012 -0.00024 -0.00023 0.00004 0.00001 0.00005 0.00006 0.00003 0.00032 0.00003 -0.00003 -0.00004 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00013 0.00002 0.00018 0.00026 0.00048 0.00046 -0.00093 -0.00001 -0.00022 0.00023 0.00003 0.00016 -0.00019 -0.00002 -0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00009 -0.00005 -0.00004 -0.00018 0.00016 0.00002 0.00001 -0.00011 0.00011 -0.00017 0.00007 0.00011 0.00014 -0.00013 -0.00001 -0.00015 0.00008 0.00006 0.00004 -0.00015 0.00011 0.00002 -0.00009 0.00007 -0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00005 0.00005 0.00040 0.00023 -0.00048 0.00010 -0.00028 0.00180 0.00112 -0.00228 -0.00194 -0.00202 -0.00413 -0.00482 -0.00338 -0.00169 0.00039 0.00208 -0.00023 -0.00022 -0.00047 -0.00047 0.00060 0.00175 0.00084 0.00199 0.00176 0.00006 0.00152 -0.00017 0.00043 -0.00156 0.00042 -0.00156 -0.00033 0.00038 -0.00032 0.00038 -0.00040 -0.00019 -0.00018 0.00003 -0.00033 -0.00144 -0.00054 -0.00166 0.00004 0.00008 0.00026 0.00029 -0.00002 0.00188 -0.00022 0.00168 -0.00008 -0.00019 0.00012 0.00001 -0.00180 -0.00115 -0.00020 0.00045 0.00082 0.00044 0.00012 -0.00026 0.00018 0.00056 -0.00055 -0.00016 -0.00006 -0.00011 -0.00010 -0.00015 0.00006 0.00009 0.00017 0.00020 0.00001 -0.00002 0.00006 0.00003 2.64140 2.77060 2.64037 1.87536 2.44815 2.40924 2.59037 1.92384 1.95371 2.74509 2.78202 2.71353 2.81296 2.68192 2.68538 2.80535 2.68198 2.83588 2.67906 2.72799 2.69734 2.63230 2.07184 2.65895 2.06769 2.66031 2.06827 2.68338 2.07012 2.07025 2.07705 2.09108 2.09118 2.05983 1.92270 2.07639 2.02468 2.18211 2.11169 2.10831 2.06318 2.10459 2.06384 2.11476 2.10655 2.09305 2.08358 2.12458 2.08620 2.07240 2.13160 2.08013 2.07146 2.15409 2.08159 2.04751 2.15441 2.06195 2.06682 2.09808 2.07164 2.11346 1.98184 2.19016 2.11118 2.10274 2.07832 2.10212 2.09746 2.06033 2.12540 2.10057 2.05632 2.12630 2.09371 2.09548 2.09399 2.09539 2.09477 2.09303 1.83787 1.93492 1.93490 1.91715 1.91677 1.92069 3.14146 -0.00135 -3.14155 1.06914 -1.06952 -3.13392 0.00946 -3.13903 0.00214 0.00049 -3.14153 -0.00109 3.14068 3.14111 -0.00030 3.14150 -0.00054 -0.00069 3.14046 3.14097 -0.00020 -0.00003 -3.14120 -3.13910 0.00217 0.00231 -3.13961 -3.13976 0.00001 0.00202 -3.14140 0.00013 -3.14143 3.14126 -0.00030 -3.14100 0.00102 0.00104 -3.14012 0.00020 -3.14090 3.14134 0.00025 3.13958 -0.00171 -0.00204 3.13985 0.00019 -3.14117 -3.14137 0.00045 0.00026 -3.14017 3.14146 0.00102 3.14060 -0.00047 0.00080 -3.14026 3.14157 -0.00056 -0.00133 3.13973 0.00001 -3.14138 3.14109 -0.00031 0.00001 -3.14147 3.14137 -0.00011 -0.00011 3.14137 3.14128 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000052 0.008316 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.880421e-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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 12 13 14 15 16 16 17 17 18 18 19 20 20 20 14 20 13 28 10 11 12 26 27 7 10 12 11 13 9 10 16 11 17 14 15 15 21 18 22 19 23 19 24 25 29 30 31 1.3977 1.4664 1.3972 0.9924 1.2955 1.2749 1.3708 1.018 1.0339 1.4526 1.4721 1.436 1.4887 1.4193 1.421 1.4845 1.4192 1.5006 1.4177 1.4434 1.4274 1.393 1.0964 1.4071 1.0942 1.4078 1.0945 1.42 1.0955 1.0955 1.0991 1.1065 1.1066 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 14 13 12 12 26 7 7 10 6 6 11 9 9 10 8 8 11 3 3 6 4 4 7 5 5 6 2 2 7 1 1 12 13 13 14 8 8 18 9 9 19 16 16 19 17 17 18 1 1 1 29 29 30 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 28 26 27 27 10 12 12 11 13 13 10 16 16 11 17 17 6 8 8 7 9 9 6 14 14 7 15 15 12 15 15 14 21 21 18 22 22 19 23 23 19 24 24 18 25 25 29 30 31 30 31 31 118.0092 110.1474 118.9409 115.9795 125.0786 120.9911 120.8101 118.1988 120.5823 118.24 121.1777 120.6976 119.9253 119.3771 121.7286 119.531 118.7404 122.1266 119.1854 118.6879 123.4304 119.2575 117.3121 123.4381 118.1475 118.4143 120.2214 118.6923 121.0862 113.5426 125.4946 120.9627 120.4866 119.0741 120.4392 120.1733 118.0564 121.7703 120.3526 117.8237 121.8237 119.9612 120.0644 119.9744 120.0566 120.0245 119.9189 105.2996 110.8394 110.8488 109.8723 109.8171 110.0634 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 20 20 14 14 14 28 28 26 26 27 27 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 5 5 6 6 2 2 7 7 1 1 12 12 8 8 22 22 9 9 23 23 16 16 24 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 14 14 20 20 20 13 13 12 12 12 12 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 12 15 29 30 31 7 15 6 14 6 14 11 13 11 13 3 8 3 8 5 14 5 14 4 9 4 9 2 15 2 15 11 17 11 17 3 6 3 6 18 22 18 22 4 7 4 7 19 23 19 23 1 15 1 15 14 21 14 21 13 21 13 21 19 24 19 24 18 25 18 25 17 25 17 179.8895 -0.1415 -179.8671 61.3682 -61.163 -179.3235 0.818 -179.6596 0.2194 0.0055 -180.1154 -0.0496 179.9605 179.9997 0.0097 179.9603 -0.131 -0.0877 179.821 179.8635 -0.0152 -0.0886 -179.9674 -179.8818 0.2137 0.1078 -179.7966 -179.876 -0.021 0.1341 -180.0109 0.0299 -179.9801 179.9914 -0.0186 -179.9475 0.1411 0.0908 -179.8207 0.0089 -179.9648 179.9709 -0.0028 179.8856 -0.2058 -0.1045 179.8041 0.0156 -179.9652 -179.9941 0.0251 0.1181 -179.8524 180.0033 0.0328 179.8961 -0.0519 0.0389 -179.9092 179.9885 -0.0641 -0.0446 179.9027 0.0039 -179.9816 179.9767 -0.0088 -0.0028 -179.9981 179.9772 -0.0181 -0.007 179.9883 179.9785 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:20,19,18,17,16,15,9,8,13,14,7,6,12,11,10,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s8;s4s7s9;s5s6;s2s7;s1s12;s13s14;s8;s9;s16;s17s18;s1;s15;s16;s17;s18;s19;s5;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726858 0.000000 5.104436 6.018915 0.000000 6.353460 2.584381 5.343140 0.000000 2.755073 5.568653 2.597157 6.058463 0.000000 3.674926 3.686737 2.371122 3.612132 2.469046 0.000000 4.157312 2.426667 3.617063 2.363292 3.734441 1.396495 0.000000 6.196877 5.158172 2.325604 3.593002 4.369018 2.546041 2.903874 0.000000 6.494579 4.347812 3.587399 2.333956 5.190210 2.903892 2.546045 1.396498 0.000000 4.890158 4.921305 1.224590 4.119336 2.892771 1.477151 2.494923 1.477080 2.494894 0.000000 5.634351 2.872388 4.118982 1.224647 4.963954 2.494956 1.477178 2.494885 1.477073 2.894897 0.000000 2.402985 4.155184 2.831772 4.782237 1.415530 1.400135 2.420915 3.823928 4.303830 2.487177 3.777795 0.000000 3.651240 1.363271 4.789694 2.818563 4.207646 2.420936 1.400101 4.303776 3.823860 3.777764 2.487108 2.793100 0.000000 1.363877 3.637260 4.225243 5.018875 2.402632 2.420441 2.793638 4.966482 5.158673 3.769030 4.270776 1.395072 2.416306 0.000000 2.372827 2.354369 5.029639 4.212217 3.688563 2.793641 2.420407 5.158646 4.966452 4.270752 3.769003 2.416243 1.395116 1.393467 0.000000 7.375842 6.533403 2.757022 4.753845 5.232670 3.823805 4.303663 1.399985 2.420749 2.486997 3.777543 4.973128 5.703662 6.219458 6.524791 0.000000 7.871448 5.223062 4.745780 2.770516 6.563545 4.303736 3.823859 2.420811 1.400040 3.777612 2.487024 5.703770 4.973088 6.524865 6.219466 2.792801 0.000000 8.607781 7.140814 4.151246 4.978980 6.593031 4.966571 5.158756 2.420530 2.793730 3.769025 4.270762 6.219654 6.524977 7.387011 7.517263 1.395144 2.416225 0.000000 8.824090 6.580661 4.967688 4.164658 7.162502 5.158800 4.966609 2.793765 2.420564 4.270805 3.769050 6.525075 6.219616 7.517326 7.387015 2.416224 1.395165 1.393470 0.000000 1.425512 5.438376 5.732082 7.104376 3.371432 4.477011 4.968899 6.915586 7.243722 5.606226 6.407841 3.240825 4.449372 2.378269 3.208218 8.047829 8.605793 9.287676 9.534029 0.000000 2.595133 2.584863 6.095520 4.885570 4.549386 3.881229 3.409858 6.220663 5.938007 5.358305 4.646206 3.397501 2.160941 2.147588 1.087627 7.596257 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0.75523 0.54360 0.92368 0.96939 0.73708 0.03677 0.21744 0.21617 1.17435 0.81394 0.75565 0.54457 0.92176 0.97267 0.73505 0.04726 0.20737 0.21242 1.17438 0.81408 0.75699 0.52119 0.94350 0.93469 0.74527 0.09154 0.01446 0.23741 1.17439 0.81408 0.75738 0.52233 0.95085 0.92857 0.74319 0.13950 -0.03698 0.23757 1.17430 0.81432 0.74790 0.67588 0.92230 0.97071 0.76939 0.17220 0.19997 0.09296 0.51438 0.24123 0.51491 0.19632 0.51406 0.19368 0.52007 0.23923 0.52000 0.23865 0.49684 0.18718 0.47621 0.14985 0.49541 0.14842 0.51630 0.24164 0.51813 0.25520 0.51847 0.25645 3.6315 1.4507 -1.5212 4.1960 -79.9089 -115.8229 -116.7717 -6.0580 -7.1515 -1.5065 24.2590 -11.6551 -12.6039 -6.0580 -7.1515 -1.5065 -12.1193 11.3915 5.3030 49.2489 0.5672 -39.8511 1.8198 -4.5682 3.8352 -5.8086 -4418.2274 -1818.0019 -181.2331 -0.4282 -143.2836 -110.6612 2.0320 17.0191 2.5099 -950.3403 -960.2915 -347.5651 -24.6791 14.3729 1.5982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:20,19,18,17,16,15,9,8,13,14,7,6,12,11,10,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s8;s4s7s9;s5s6;s2s7;s1s12;s13s14;s8;s9;s16;s17s18;s1;s15;s16;s17;s18;s19;s5;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.910132 0.000000 5.051283 6.144591 0.000000 6.556787 2.643923 5.536835 0.000000 2.649362 5.625354 2.584342 6.180844 0.000000 3.699097 3.752434 2.423589 3.733940 2.471922 0.000000 4.260635 2.441922 3.734817 2.435709 3.786206 1.452596 0.000000 6.204511 5.216919 2.399530 3.691798 4.374578 2.543433 2.933243 0.000000 6.550896 4.390648 3.689371 2.397354 5.213976 2.917462 2.553078 1.421018 0.000000 4.871089 4.986260 1.295493 4.242112 2.891036 1.472110 2.545440 1.484523 2.525265 0.000000 5.748926 2.894043 4.263240 1.274878 5.026208 2.554726 1.488684 2.552281 1.500650 2.968063 0.000000 2.376726 4.256543 2.844592 4.944288 1.370758 1.436001 2.511759 3.846082 4.352957 2.495401 3.873111 0.000000 3.766247 1.397192 4.887980 2.929687 4.229248 2.464874 1.419332 4.352183 3.869179 3.823459 2.533455 2.859737 0.000000 1.397732 3.708473 4.286537 5.166495 2.414373 2.473493 2.866938 5.016921 5.220112 3.812192 4.355615 1.443419 2.448495 0.000000 2.480919 2.429902 5.106625 4.355696 3.694946 2.844210 2.478687 5.214193 5.030827 4.315944 3.846756 2.468334 1.427355 1.392965 0.000000 7.378079 6.610615 2.814446 4.856077 5.249607 3.837771 4.352435 1.419220 2.458792 2.507003 3.846804 5.002086 5.771251 6.284497 6.596916 0.000000 7.953234 5.283230 4.851908 2.808457 6.601837 4.335137 3.846244 2.452557 1.417682 3.818507 2.511514 5.770609 5.041274 6.606958 6.308624 2.827794 0.000000 8.637294 7.225062 4.221256 5.065662 6.622296 4.993193 5.208907 2.449783 2.835383 3.801260 4.335698 6.266134 6.605061 7.466658 7.606231 1.407073 2.449628 0.000000 8.889504 6.653379 5.065355 4.216085 7.203891 5.193044 5.004321 2.829559 2.451268 4.314003 3.811839 6.589053 6.297396 7.604707 7.481951 2.447834 1.407787 1.419985 0.000000 1.466357 5.167301 6.492396 7.251305 4.114516 4.925966 5.181383 7.468291 7.640105 6.213871 6.642939 3.734209 4.326455 2.455376 2.899591 8.710196 9.003778 9.917246 10.047636 0.000000 2.766704 2.644487 6.182473 5.010950 4.578295 3.940510 3.460816 6.281158 6.001854 5.412318 4.713992 3.465136 2.181821 2.165615 1.096389 7.674402 7.217609 8.647830 8.447582 2.588350 0.000000 7.403317 7.331138 2.449563 5.811379 5.030235 4.145725 4.957677 2.161512 3.436803 2.682229 4.711565 5.075958 6.348503 6.461271 6.986984 1.094166 3.921571 2.190495 3.451978 8.806190 8.082185 0.000000 8.393777 5.074428 5.805792 2.437326 7.330215 4.939731 4.149976 3.430823 2.157813 4.680966 2.672839 6.360373 5.129321 7.009068 6.498103 3.921895 1.094481 3.454030 2.191962 9.315606 7.298189 5.015375 0.000000 9.549341 8.320388 4.876268 6.136114 7.391795 5.966661 6.277959 3.443149 3.930842 4.679054 5.431093 7.172737 7.682076 8.431906 8.646055 2.173543 3.440844 1.095463 2.184201 10.869374 9.699821 2.532028 4.362405 0.000000 9.951091 7.428998 6.136598 4.867831 8.299390 6.261754 5.976512 3.925090 3.443619 5.409519 4.684484 7.668311 7.210644 8.648000 8.452367 3.439025 2.173816 2.183660 1.095533 11.079812 9.382712 4.360265 2.533155 2.513715 0.000000 2.236373 6.144386 3.532365 7.007362 1.018048 3.378195 4.576916 5.391937 6.198478 3.908834 5.907472 2.065425 4.777380 2.572811 3.961271 6.251754 7.596232 7.631591 8.220932 3.619258 4.665813 5.980326 8.294075 8.381453 9.316366 0.000000 3.683221 6.187700 1.763033 6.325332 1.033899 2.628733 4.071040 3.912937 4.974898 2.473163 5.091570 2.046841 4.802019 3.335016 4.509230 4.560609 6.291625 5.963174 6.707227 5.148391 5.468773 4.188006 7.131746 6.639217 7.795723 1.820764 0.000000 4.839347 0.992388 6.860548 3.603224 6.009609 4.437696 3.267483 6.134341 5.369351 5.772690 3.877751 4.675470 1.972851 3.833931 2.445420 7.541084 6.274709 8.200547 7.645690 4.809361 2.222897 8.216390 6.040216 9.295217 8.416879 6.386146 6.691519 0.000000 2.051560 6.265260 7.022655 8.302515 4.498800 5.738190 6.155972 8.254439 8.548734 6.918825 7.635027 4.426816 5.389440 3.329399 3.968195 9.425475 9.935801 10.688817 10.918046 1.099148 3.682922 9.416018 10.305048 11.597843 11.970351 3.786183 5.507014 5.900394 0.000000 2.128125 4.931636 6.883625 7.139091 4.639767 5.158075 5.233108 7.668176 7.722496 6.498487 6.638699 4.106793 4.253010 2.775136 2.889694 8.949957 9.044441 10.101819 10.143586 1.106483 2.387474 9.117390 9.281802 11.080280 11.148141 4.242928 5.653187 4.487050 1.805341 0.000000 2.128329 4.931182 6.881292 7.136275 4.639240 5.155796 5.230901 7.666670 7.720974 6.496265 6.636278 4.104987 4.251285 2.773889 2.888800 8.949168 9.043537 10.101506 10.143206 1.106597 2.388874 9.116737 9.280779 11.080357 11.148037 4.245292 5.652815 4.482653 1.804824 1.813551 0.000000 0.6658676 0.2387011 0.1759148 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8944 LenP2D= 29430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.26D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -932.347506222600 -932.352440452075 -0.004934229476 -931.959852608349 0.392587843727 -932.510927234747 -0.551074626399 -932.494328952641 0.016598282106 -932.573428303673 -0.079099351032 -932.646178144729 -0.072749841056 -932.658524592549 -0.012346447819 -932.660410331114 -0.001885738566 -932.660686951864 -0.000276620750 -932.660695145863 -0.000008193998 -932.660697014730 -0.000001868867 -932.660794023271 -0.000097008542 -932.660794273336 -0.000000250065 -932.660794087746 0.000000185590 -932.660794418874 -0.000000331127 -932.660794440957 -0.000000022083 -932.660794442226 -0.000000001269 -932.660794442321 -0.000000000095 -932.660794442316 0.000000000005 -932.660794442302 0.000000000015 -932.660794442 21 9.297891205169e+02 -5.166214689688e+03 1.810563747519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42872969e+00 5.70746551e-01 -5.98471604e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019168407 0.014710311 0.029375871 -0.022216813 -0.019587343 -0.001534802 0.012057784 0.084192943 0.002277906 -0.013814521 -0.069501668 -0.002225573 0.006312385 -0.023486084 -0.002438956 -0.013249470 0.014955799 0.000197576 -0.017281072 -0.019348948 -0.001508242 0.004577155 0.003746126 0.000395713 0.001267838 -0.003156817 -0.000032427 -0.006856974 -0.063969740 -0.001699452 0.009556774 0.041728383 0.001399103 0.006155087 0.066116319 0.003029537 0.007206313 0.001463144 0.001251463 -0.001335452 -0.034686713 -0.004866114 0.008968890 0.013339865 0.000786353 -0.006805912 0.011294592 -0.000046573 -0.008927322 -0.008330428 -0.000585360 -0.004559773 0.011685296 0.000046684 -0.007684428 -0.009677272 -0.000594459 0.010921077 0.003764510 -0.016188591 0.006385244 -0.002315062 0.000665136 0.006522712 0.004033179 0.000393594 0.005503337 -0.005791641 0.000108297 -0.004723988 0.004245381 -0.000091242 -0.005774581 -0.002687046 -0.000296389 0.006917987 -0.003260754 0.002995725 -0.013560241 0.000638610 -0.000415063 0.014415532 -0.009792043 0.000641698 0.004199105 0.001445650 0.003564119 -0.004165808 0.004466152 -0.007602898 0.000820731 -0.006234697 -0.007002633 0.084192943 0.018050224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.694754679390 -932.694840756849 -0.000086077458 -932.694823179285 0.000017577564 -932.694842212914 -0.000019033629 -932.694932521156 -0.000090308242 -932.694930984485 0.000001536670 -932.694933053652 -0.000002069167 -932.694933060532 -0.000000006880 -932.694933215277 -0.000000154745 -932.694933218471 -0.000000003194 -932.694933218868 -0.000000000397 -932.694933218845 0.000000000023 -932.694933218842 0.000000000003 -932.694933219 13 9.283250844562e+02 -5.113711463785e+03 1.785314286663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827607 -18.802906 -18.748003 -18.732782 -14.011931 -9.992971 -9.987519 -9.983565 -9.978439 -9.976510 -9.972610 -9.934822 -9.927900 -9.925400 -9.919878 -9.918030 -9.914114 -9.913821 -9.909024 -9.907060 -1.003950 -0.985430 -0.938385 -0.926920 -0.854781 -0.791646 -0.780380 -0.730463 -0.698790 -0.685657 -0.683638 -0.664637 -0.610399 -0.597218 -0.575100 -0.551034 -0.527471 -0.516186 -0.511595 -0.489780 -0.469819 -0.465162 -0.446352 -0.442678 -0.428416 -0.415420 -0.409506 -0.406329 -0.395465 -0.381022 -0.379218 -0.366760 -0.362876 -0.357164 -0.353989 -0.342234 -0.331220 -0.328182 -0.316290 -0.313805 -0.307952 -0.300128 -0.291704 -0.255470 -0.233534 -0.229098 -0.228118 -0.208583 -0.184248 -0.177309 -0.119067 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1.088274 1.117728 1.131494 1.134707 1.161449 1.168625 1.178747 1.210438 1.218046 1.237764 1.254665 1.274844 1.314141 1.340183 1.369063 1.481880 1.503663 1.669174 1.724097 1.752649 1.781905 22.220841 22.438652 22.488423 22.512406 22.559904 22.580101 22.591879 22.626987 22.659820 22.708113 22.712217 22.730157 22.737624 22.789937 22.796022 31.502474 41.504317 41.534974 41.554908 41.587152 29.116403 29.116276 29.117469 29.116869 22.045236 15.954795 15.955508 15.954508 15.958173 15.954629 15.954333 15.952585 15.952813 15.952696 15.951714 15.951869 15.955463 15.955772 15.953888 15.953800 2.530003 2.564467 2.522096 2.602235 1.935552 1.611789 1.610993 1.670730 1.719727 1.715673 1.706678 1.713163 1.711423 1.703447 1.558322 1.711772 1.635481 1.384522 1.635701 1.574833 1.463174 1.686916 1.410841 1.185125 1.665650 1.519023 1.397974 1.526452 1.070220 1.492236 1.307342 1.602718 1.191683 2.274339 1.442733 2.019818 2.172727 1.608563 1.593663 1.315093 2.305074 1.659400 1.719659 1.821715 1.646869 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82761 -18.80291 -18.74800 -18.73278 -14.01193 -9.99297 -9.98752 -9.98357 -9.97844 -9.97651 -9.97261 -9.93482 -9.92790 -9.92540 -9.91988 -9.91803 -9.91411 -9.91382 -9.90902 -9.90706 -1.00395 -0.98543 -0.93838 -0.92692 -0.85478 -0.79165 -0.78038 -0.73046 -0.69879 -0.68566 -0.68364 -0.66464 -0.61040 -0.59722 -0.57510 -0.55103 -0.52747 -0.51619 -0.51159 -0.48978 -0.46982 -0.46516 -0.44635 -0.44268 -0.42842 -0.41542 -0.40951 -0.40633 -0.39546 -0.38102 -0.37922 -0.36676 -0.36288 -0.35716 -0.35399 -0.34223 -0.33122 -0.32818 -0.31629 -0.31380 -0.30795 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0.00179 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85941 0.94131 0.90166 0.96016 1.17189 1.30529 0.15207 0.37730 0.47909 1.13236 0.85932 0.95753 0.89877 1.12833 1.01539 1.29570 0.30686 0.26165 0.50901 1.13249 0.85924 0.96397 0.88671 1.32826 1.03592 1.01251 0.46222 0.22848 0.39742 1.13255 0.85912 0.97784 0.86669 1.34586 1.05274 0.95985 0.41732 0.21764 0.35304 1.15909 0.83126 0.82156 0.76972 1.03366 0.96478 1.14386 0.23296 0.18791 0.50450 1.17423 0.81381 0.73765 0.49742 0.89171 0.90209 0.84002 -0.08590 -0.25961 0.25879 1.17426 0.81378 0.73984 0.51247 0.89967 0.89726 0.83028 -0.03215 -0.30257 0.24105 1.17434 0.81371 0.75177 0.48723 0.91316 0.92234 0.77862 -0.05501 -0.27794 0.22382 1.17436 0.81369 0.75211 0.50050 0.92094 0.91531 0.76840 -0.03918 -0.28188 0.22173 1.17453 0.81364 0.78025 0.38332 0.94096 0.84886 0.70751 0.21032 0.07600 0.18843 1.17453 0.81366 0.78004 0.38870 0.92398 0.86330 0.70951 0.29843 0.07478 0.19063 1.17435 0.81384 0.76071 0.38085 0.93537 0.85394 0.79146 0.02022 0.00525 0.18316 1.17441 0.81380 0.76695 0.37688 0.95371 0.76986 0.80864 0.02792 -0.00338 0.18260 1.17439 0.81387 0.77107 0.31364 0.79051 0.92412 0.83371 -0.06616 0.03933 0.20222 1.17423 0.81405 0.73657 0.56385 0.91566 0.91177 0.83965 0.12172 0.18951 0.31118 1.17438 0.81397 0.75525 0.55695 0.91392 0.96297 0.73330 0.03969 0.21078 0.21958 1.17438 0.81396 0.75523 0.56174 0.91153 0.96738 0.73160 0.04975 0.20242 0.21627 1.17442 0.81412 0.75612 0.53709 0.93683 0.92073 0.74367 0.09853 0.00806 0.24258 1.17443 0.81411 0.75669 0.53794 0.94254 0.91628 0.74083 0.13257 -0.02621 0.24047 1.17435 0.81429 0.74909 0.69204 0.75328 0.91221 0.96878 0.10165 0.18144 0.18139 0.51266 0.25242 0.51040 0.20062 0.50943 0.19934 0.51562 0.24980 0.51556 0.24967 0.48818 0.17792 0.45842 0.15392 0.48645 0.16107 0.51191 0.23642 0.51098 0.25968 0.51092 0.25973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.280474 -0.364914 -0.307230 -0.182643 -0.649292 0.229785 0.226102 0.267965 0.254032 -0.123818 -0.217544 0.080854 0.128604 0.203294 -0.578198 -0.380808 -0.384271 -0.232161 -0.229641 -0.528518 0.234922 0.288974 0.291228 0.234578 0.234771 0.333902 0.387659 0.352481 0.251673 0.229338 0.229350 0.00000 2.45837449e+00 2.83490505e-01 -1.21516337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2486 0.7206 -0.3089 6.2976 -65.8275 -120.8158 -118.3648 -8.6251 -4.2988 0.1316 35.8419 -19.1464 -16.6954 -8.6251 -4.2988 0.1316 97.3265 -11.0854 35.4622 47.0993 -26.5587 0.3541 8.0147 -14.0990 12.0602 4.5804 -4149.2614 -1891.5955 -164.6772 -83.0036 44.6559 -86.0672 -59.6725 159.8090 -64.6855 -1060.0877 -1016.5065 -355.1881 3.2030 29.5158 -11.3455 0 -932.6949332 6.785E-9 8.142E-5 26.6475398,-14.2348904,-12.4126494,-6.4125563,-3.1960422,0.0978507 C01 [X(C15H11N1O4)] 2.4583745 0.2834905 -0.1215163 @ 0.000272899 -0.000049316 -0.000009129 0.000024045 -0.000040657 0.000145211 -0.000073888 -0.000046253 -0.000030442 0.000053766 -0.000068027 0.000037552 0.000008237 -0.000207918 -0.000054757 0.000093632 0.000084295 0.000078542 0.000073352 -0.000159551 0.000037035 0.000017684 0.000020170 0.000037439 0.000022906 -0.000001815 0.000072803 -0.000055188 0.000095422 -0.000096961 0.000039329 0.000101307 -0.000189683 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AuxInfo=1/0/N:20,19,18,17,16,15,9,8,13,14,7,6,12,11,10,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s8;s4s7s9;s5s6;s2s7;s1s12;s13s14;s8;s9;s16;s17s18;s1;s15;s16;s17;s18;s19;s5;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000016927 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,9,8,13,14,7,6,12,11,10,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s8;s4s7s9;s5s6;s2s7;s1s12;s13s14;s8;s9;s16;s17s18;s1;s15;s16;s17;s18;s19;s5;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27430.inp" -scrdir="/scratch/" chk=000016927-Freq.chk nprocshared=8 mem=21GB #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 000016927 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000280 0.000085 0.013261 0.003728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.736745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.3771205036 222 524 222 70 70 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:20,19,18,17,16,15,9,8,13,14,7,6,12,11,10,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s8;s4s7s9;s5s6;s2s7;s1s12;s13s14;s8;s9;s16;s17s18;s1;s15;s16;s17;s18;s19;s5;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.910132 0.000000 5.051282 6.144591 0.000000 6.556787 2.643923 5.536835 0.000000 2.649362 5.625355 2.584342 6.180845 0.000000 3.699097 3.752434 2.423588 3.733940 2.471923 0.000000 4.260635 2.441922 3.734816 2.435709 3.786206 1.452596 0.000000 6.204511 5.216919 2.399530 3.691799 4.374578 2.543433 2.933243 0.000000 6.550896 4.390648 3.689370 2.397355 5.213976 2.917461 2.553078 1.421018 0.000000 4.871089 4.986259 1.295493 4.242112 2.891036 1.472110 2.545440 1.484523 2.525265 0.000000 5.748926 2.894043 4.263239 1.274879 5.026207 2.554725 1.488684 2.552281 1.500650 2.968062 0.000000 2.376726 4.256543 2.844592 4.944289 1.370758 1.436001 2.511759 3.846082 4.352957 2.495401 3.873111 0.000000 3.766247 1.397192 4.887980 2.929687 4.229249 2.464874 1.419332 4.352184 3.869179 3.823459 2.533455 2.859737 0.000000 1.397732 3.708473 4.286537 5.166495 2.414373 2.473493 2.866938 5.016921 5.220112 3.812192 4.355615 1.443419 2.448495 0.000000 2.480919 2.429902 5.106625 4.355696 3.694947 2.844210 2.478687 5.214193 5.030827 4.315944 3.846756 2.468334 1.427355 1.392965 0.000000 7.378079 6.610616 2.814446 4.856077 5.249608 3.837771 4.352436 1.419220 2.458792 2.507003 3.846804 5.002086 5.771251 6.284498 6.596917 0.000000 7.953235 5.283230 4.851908 2.808458 6.601838 4.335137 3.846244 2.452558 1.417682 3.818507 2.511515 5.770609 5.041274 6.606959 6.308625 2.827794 0.000000 8.637294 7.225063 4.221257 5.065663 6.622296 4.993193 5.208907 2.449784 2.835383 3.801261 4.335698 6.266134 6.605062 7.466659 7.606232 1.407074 2.449628 0.000000 8.889504 6.653379 5.065355 4.216085 7.203891 5.193044 5.004321 2.829560 2.451269 4.314003 3.811839 6.589053 6.297397 7.604707 7.481952 2.447835 1.407787 1.419985 0.000000 1.466357 5.167301 6.492395 7.251305 4.114516 4.925966 5.181383 7.468291 7.640105 6.213871 6.642939 3.734208 4.326455 2.455375 2.899591 8.710197 9.003778 9.917246 10.047636 0.000000 2.766704 2.644487 6.182472 5.010949 4.578295 3.940509 3.460815 6.281157 6.001853 5.412317 4.713992 3.465135 2.181820 2.165614 1.096388 7.674401 7.217609 8.647829 8.447581 2.588350 0.000000 7.403317 7.331139 2.449564 5.811380 5.030235 4.145725 4.957678 2.161512 3.436803 2.682229 4.711565 5.075958 6.348504 6.461272 6.986985 1.094166 3.921572 2.190496 3.451979 8.806190 8.082184 0.000000 8.393777 5.074428 5.805792 2.437326 7.330215 4.939731 4.149976 3.430824 2.157814 4.680966 2.672839 6.360373 5.129321 7.009068 6.498103 3.921895 1.094481 3.454031 2.191963 9.315606 7.298188 5.015376 0.000000 9.549342 8.320389 4.876269 6.136115 7.391795 5.966662 6.277960 3.443150 3.930842 4.679055 5.431093 7.172737 7.682077 8.431907 8.646055 2.173544 3.440844 1.095463 2.184201 10.869374 9.699821 2.532028 4.362406 0.000000 9.951092 7.428998 6.136599 4.867832 8.299391 6.261755 5.976513 3.925091 3.443619 5.409519 4.684485 7.668312 7.210644 8.648000 8.452368 3.439026 2.173816 2.183660 1.095533 11.079812 9.382712 4.360266 2.533156 2.513716 0.000000 2.236373 6.144386 3.532364 7.007362 1.018048 3.378195 4.576916 5.391936 6.198477 3.908834 5.907471 2.065425 4.777380 2.572812 3.961271 6.251753 7.596231 7.631591 8.220932 3.619258 4.665813 5.980325 8.294075 8.381453 9.316366 0.000000 3.683221 6.187700 1.763033 6.325332 1.033899 2.628733 4.071040 3.912937 4.974898 2.473163 5.091570 2.046840 4.802019 3.335016 4.509230 4.560608 6.291625 5.963174 6.707227 5.148391 5.468772 4.188006 7.131746 6.639217 7.795723 1.820764 0.000000 4.839346 0.992388 6.860547 3.603224 6.009609 4.437696 3.267483 6.134341 5.369351 5.772690 3.877751 4.675470 1.972851 3.833930 2.445419 7.541085 6.274710 8.200548 7.645690 4.809360 2.222896 8.216390 6.040216 9.295217 8.416880 6.386145 6.691519 0.000000 2.051559 6.265260 7.022654 8.302515 4.498799 5.738189 6.155971 8.254438 8.548733 6.918824 7.635026 4.426816 5.389439 3.329398 3.968195 9.425475 9.935800 10.688817 10.918046 1.099147 3.682921 9.416018 10.305047 11.597843 11.970351 3.786183 5.507014 5.900394 0.000000 2.128124 4.931636 6.883624 7.139090 4.639766 5.158074 5.233108 7.668175 7.722495 6.498486 6.638698 4.106792 4.253009 2.775135 2.889693 8.949957 9.044441 10.101819 10.143585 1.106483 2.387474 9.117390 9.281801 11.080280 11.148141 4.242928 5.653186 4.487049 1.805341 0.000000 2.128329 4.931183 6.881292 7.136276 4.639240 5.155796 5.230901 7.666669 7.720974 6.496265 6.636278 4.104986 4.251285 2.773888 2.888800 8.949168 9.043537 10.101507 10.143206 1.106597 2.388874 9.116737 9.280779 11.080358 11.148038 4.245292 5.652815 4.482653 1.804824 1.813551 0.000000 C15H11NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:20,19,18,17,16,15,9,8,13,14,7,6,12,11,10,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s8;s4s7s9;s5s6;s2s7;s1s12;s13s14;s8;s9;s16;s17s18;s1;s15;s16;s17;s18;s19;s5;s5;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6658675 0.2387011 0.1759148 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= 10153 NPrTT= 53103 LenC2= 8944 LenP2D= 29430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.26D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -932.376684648106 -932.353326690465 0.023357957641 -932.121555550326 0.231771140139 -932.441330933688 -0.319775383362 -932.611409909438 -0.170078975750 -932.652408585051 -0.040998675614 -932.688306119802 -0.035897534751 -932.693044143666 -0.004738023864 -932.694699005838 -0.001654862172 -932.694829311462 -0.000130305623 -932.694843224799 -0.000013913337 -932.694845940351 -0.000002715552 -932.694920954536 -0.000075014185 -932.694920592334 0.000000362203 -932.694921210335 -0.000000618002 -932.694921379381 -0.000000169046 -932.694921493093 -0.000000113712 -932.694921499629 -0.000000006537 -932.694921500088 -0.000000000459 -932.694921500159 -0.000000000071 -932.694921500155 0.000000000005 -932.694921500 21 9.283251182493e+02 -5.113711346342e+03 1.785314186089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082489. IVT= 169936 IEndB= 169936 NGot= 2818572288 MDV= 2512034472 LenX= 2512034472 LenY= 2511984747 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921908. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 1.93D+03 3.79D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 5.01D+02 2.77D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 1.25D+00 1.31D-01. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 9.71D-04 3.37D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 2.32D-07 4.70D-05. 21 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 1.75D-11 3.35D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 6.53D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 477 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.995 -3.781 214.152 -0.038 -0.024 74.441 754.931 -58.517 573.536 0.149 0.004 113.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1818.100S 2017-04-22T22:00:32.000+02:00 -18.82761 -18.80290 -18.74800 -18.73278 -14.01193 -9.99297 -9.98752 -9.98357 -9.97844 -9.97651 -9.97261 -9.93483 -9.92790 -9.92540 -9.91988 -9.91803 -9.91411 -9.91382 -9.90903 -9.90706 -1.00395 -0.98543 -0.93839 -0.92692 -0.85478 -0.79164 -0.78038 -0.73046 -0.69879 -0.68566 -0.68364 -0.66464 -0.61040 -0.59722 -0.57510 -0.55103 -0.52747 -0.51619 -0.51159 -0.48978 -0.46982 -0.46516 -0.44635 -0.44268 -0.42842 -0.41542 -0.40951 -0.40633 -0.39546 -0.38102 -0.37922 -0.36676 -0.36288 -0.35716 -0.35399 -0.34223 -0.33122 -0.32818 -0.31629 -0.31380 -0.30795 -0.30013 -0.29170 -0.25547 -0.23353 -0.22910 -0.22812 -0.20858 -0.18425 -0.17731 -0.11907 -0.07437 -0.04776 -0.02801 0.00749 0.01526 0.02499 0.02525 0.06531 0.07480 0.09742 0.10131 0.10970 0.12959 0.13366 0.14219 0.14379 0.14503 0.15626 0.15667 0.16400 0.17889 0.18294 0.19450 0.20368 0.20682 0.20947 0.21285 0.21823 0.23253 0.23620 0.25248 0.26014 0.26512 0.27555 0.27572 0.28053 0.28884 0.29193 0.29696 0.30380 0.30794 0.31869 0.32317 0.33427 0.34097 0.35276 0.35742 0.36187 0.36277 0.37476 0.37578 0.37884 0.38132 0.38430 0.38921 0.39280 0.40267 0.41154 0.41225 0.42519 0.44319 0.44449 0.45068 0.46025 0.46966 0.48979 0.49293 0.49744 0.50995 0.51546 0.53684 0.54039 0.56017 0.56795 0.57322 0.57525 0.61218 0.61789 0.63041 0.64314 0.64835 0.67498 0.68519 0.69121 0.70577 0.72492 0.73850 0.76148 0.76473 0.79043 0.81203 0.81549 0.84155 0.84492 0.84732 0.86897 0.87426 0.89619 0.91207 0.92973 0.93773 0.95928 0.97879 1.00221 1.00861 1.02136 1.02589 1.04552 1.06530 1.06769 1.08827 1.11769 1.13141 1.13467 1.16144 1.16864 1.17873 1.21043 1.21801 1.23773 1.25463 1.27484 1.31414 1.34017 1.36906 1.48188 1.50368 1.66917 1.72411 1.75264 1.78190 22.22084 22.43865 22.48842 22.51240 22.55991 22.58010 22.59188 22.62699 22.65982 22.70811 22.71221 22.73016 22.73762 22.78994 22.79602 31.50248 41.50431 41.53497 41.55491 41.58715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.280445 -0.364974 -0.307198 -0.182674 -0.649311 0.229744 0.225983 0.267934 0.253984 -0.123930 -0.217419 0.080869 0.128813 0.203275 -0.578216 -0.380762 -0.384248 -0.232164 -0.229601 -0.528529 0.234926 0.288972 0.291221 0.234586 0.234760 0.333902 0.387654 0.352477 0.251672 0.229344 0.229356 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C C C C C C C C -0.280445 -0.012498 -0.307198 -0.182674 0.072245 0.229744 0.225983 0.267934 0.253984 -0.123930 -0.217419 0.080869 0.128813 0.203275 -0.343290 -0.091789 -0.093028 0.002423 0.005158 0.181842 0.00000 2.46545644e+00 -2.45127655e-01 5.00610049e-03 3.44994549e+02 -3.78061055e+00 2.14151774e+02 -3.82151932e-02 -2.44367006e-02 7.44405522e+01 -10.8110 0.0005 0.0007 0.0009 3.9598 4.4700 35.8141 54.3479 86.7485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8091 54.3430 86.7463 121.9881 145.4967 160.2853 168.3908 189.6006 225.0124 231.8846 276.8247 287.0160 303.3442 343.3735 347.1596 362.1417 395.2113 411.3797 422.9474 436.1068 445.1611 448.5673 489.1739 508.2235 525.6348 568.4577 569.3613 629.0266 641.5263 668.5851 686.6260 717.3590 734.4682 752.8307 807.7127 810.6033 813.2100 822.9985 868.6474 879.2345 905.6969 937.3591 961.4779 998.0642 1013.8066 1015.9232 1036.3451 1083.3736 1101.1400 1115.1458 1151.4315 1160.2445 1169.9299 1173.7630 1186.5518 1245.5698 1271.0007 1287.1753 1311.7989 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