Gaussian 09 GINC-KIMIK2033 CBGUSER 000102852 EM64L-G09RevD.01 30-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 114.081 0 1 AuxInfo=1/0/N:8,6,4,7,5,9,3,2,1/CRV:6.3,9.1/rA:22O1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s3;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21331.inp" -scrdir="/scratch/" chk=000102852.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 000102852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 5 7 9 4 5 8 10 6 11 12 13 14 7 15 16 17 18 19 20 21 22 1.226 1.4603 1.4592 1.3842 1.5373 1.534 1.5261 1.0985 1.5295 1.0975 1.0963 1.0968 1.0958 1.525 1.0973 1.0955 1.0948 1.0963 1.095 1.095 1.0953 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 4 5 5 8 3 3 3 6 6 11 2 2 2 3 3 13 4 4 4 7 7 15 2 2 2 6 6 17 3 3 3 19 19 20 1 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 9 9 5 8 10 8 10 10 6 11 12 11 12 12 3 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 2 22 22 116.6096 121.6612 121.6394 110.5696 110.8715 107.9993 110.7904 108.3207 108.1793 111.015 110.0002 110.0538 109.2891 109.3997 106.9927 110.9573 107.0821 109.9955 110.8808 110.3924 107.4187 111.2601 109.0322 109.9315 109.4056 109.9079 107.2095 110.8424 110.3333 107.3278 110.1442 110.4903 107.6137 110.7586 110.7585 111.3375 107.8363 108.0067 108.0089 127.4427 120.5793 111.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 13 14 3 13 14 6 17 18 6 17 18 1 22 1 22 6 11 12 6 11 12 6 11 12 2 13 14 2 13 14 2 13 14 19 20 21 19 20 21 19 20 21 7 15 16 7 15 16 7 15 16 2 17 18 2 17 18 2 17 18 53.9714 -67.159 176.4128 -129.4199 109.4498 -6.9785 -53.801 -176.0816 66.9392 129.5894 7.3088 -109.6703 -176.4461 3.3756 -0.0077 179.814 54.1965 -66.8951 175.4631 177.4835 56.3919 -61.2498 -64.1592 174.7492 57.1075 -52.466 66.4005 -174.6767 -175.7999 -56.9334 61.9893 65.6936 -175.44 -56.5172 58.5417 178.1438 -61.6558 -178.2985 -58.6964 61.5039 -59.7063 59.8957 -179.9039 -54.4636 66.29 -176.4517 67.0455 -172.2009 -54.9426 -176.1136 -55.36 61.8983 52.5583 174.9491 -66.2896 -67.9756 54.4152 173.1765 174.5601 -63.0492 55.7122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3156 LenP2D= 11514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00421 0.00553 0.00633 0.01184 0.01881 0.02350 0.02653 0.03855 0.04214 0.04491 0.04590 0.04899 0.05113 0.05483 0.05568 0.05651 0.05900 0.06090 0.07350 0.07798 0.08081 0.08200 0.08894 0.09152 0.09469 0.09899 0.12210 0.14190 0.15044 0.15973 0.16007 0.16059 0.16597 0.17490 0.21570 0.22722 0.24573 0.27628 0.27868 0.28914 0.29118 0.31182 0.32956 0.33636 0.33901 0.33937 0.34037 0.34078 0.34119 0.34193 0.34200 0.34240 0.34253 0.34274 0.34350 0.36438 0.37987 0.47054 0.77082 RFO step: Lambda=-2.60246004D-08. 1 2 0.00015662 0.00000002 0.00000120 0.00000120 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 2.38978 2.78467 2.79269 2.61287 2.93119 2.93221 2.91446 2.09807 2.92458 2.10014 2.09177 2.10192 2.09064 2.92028 2.09237 2.09113 2.08437 2.09811 2.08883 2.09052 2.09229 2.10836 2.03217 2.13572 2.11460 1.91077 1.95376 1.88591 1.92972 1.87817 1.90342 1.94920 1.89858 1.91557 1.90946 1.92655 1.86221 1.94899 1.91132 1.89883 1.89449 1.93097 1.87786 1.93519 1.91732 1.92832 1.90211 1.90587 1.87381 1.92555 1.87086 1.90145 1.95625 1.91697 1.89132 1.93539 1.94883 1.93623 1.88005 1.87816 1.88239 2.18901 2.14057 1.95359 0.95248 -1.14641 3.08875 -2.14954 2.03476 -0.01327 -0.94383 -3.07833 1.16181 2.15870 0.02420 -2.01884 3.11826 -0.02053 0.01808 -3.12071 0.94936 -1.15989 3.09181 3.09558 0.98632 -1.04515 -1.09139 3.08254 1.05106 -0.91658 1.19215 -3.03432 -3.07699 -0.96826 1.08845 1.12904 -3.04542 -0.98870 1.01680 3.11360 -1.06924 -3.13094 -1.03414 1.06620 -1.06915 1.02764 3.12799 -0.96603 1.13748 -3.08157 1.13687 -3.04280 -0.97867 -3.10220 -0.99869 1.06544 0.92239 3.00582 -1.17393 -1.19012 0.89331 2.99674 3.05111 -1.14865 0.95478 0.00000 0.00003 -0.00007 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00004 0.00011 0.00005 0.00000 0.00005 0.00004 0.00006 0.00002 0.00003 0.00005 0.00006 0.00007 0.00003 0.00003 0.00005 0.00006 0.00004 0.00003 0.00004 0.00007 -0.00007 -0.00002 0.00007 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00003 0.00005 0.00002 0.00002 0.00004 0.00000 -0.00006 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00005 0.00017 -0.00011 0.00013 0.00016 0.00016 0.00033 0.00036 0.00037 -0.00014 -0.00017 -0.00018 -0.00034 -0.00037 -0.00038 -0.00013 -0.00020 0.00009 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00003 -0.00007 -0.00012 -0.00009 -0.00004 -0.00008 -0.00005 -0.00006 -0.00010 -0.00007 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00009 0.00000 -0.00002 0.00006 0.00004 0.00003 0.00010 0.00008 0.00011 0.00005 0.00009 0.00012 0.00006 0.00004 0.00007 0.00002 -0.00004 0.00006 -0.00019 0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00008 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00008 -0.00001 -0.00003 0.00003 0.00000 -0.00009 0.00003 0.00001 0.00003 0.00002 -0.00004 -0.00001 0.00000 -0.00003 0.00005 0.00003 -0.00001 -0.00004 -0.00002 0.00004 0.00004 0.00000 -0.00006 0.00003 -0.00005 0.00006 -0.00004 0.00006 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00005 -0.00003 0.00004 0.00002 0.00003 0.00004 0.00002 -0.00006 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00005 -0.00008 -0.00009 -0.00007 -0.00009 -0.00010 -0.00006 0.00001 -0.00004 0.00002 0.00007 0.00014 0.00011 0.00003 0.00010 0.00007 0.00002 0.00008 0.00005 0.00002 -0.00001 0.00003 0.00012 0.00009 0.00013 0.00007 0.00004 0.00008 -0.00001 0.00000 -0.00002 -0.00006 -0.00005 -0.00006 0.00000 0.00001 -0.00001 -0.00010 -0.00004 0.00002 -0.00015 -0.00010 -0.00003 -0.00010 -0.00005 0.00002 0.00012 0.00015 0.00014 0.00009 0.00012 0.00011 0.00000 0.00003 0.00002 -0.00002 0.00012 -0.00023 0.00015 0.00003 -0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00003 0.00003 0.00015 0.00001 -0.00001 0.00002 0.00005 0.00002 0.00000 0.00003 0.00000 -0.00007 -0.00004 0.00011 0.00001 -0.00010 0.00003 -0.00001 0.00005 0.00004 -0.00005 -0.00002 -0.00001 -0.00004 0.00006 0.00007 -0.00004 -0.00006 -0.00002 0.00004 0.00008 0.00000 -0.00011 0.00004 -0.00004 0.00006 -0.00006 0.00011 0.00002 0.00003 0.00004 0.00002 -0.00008 -0.00002 -0.00003 -0.00004 -0.00006 0.00006 0.00004 0.00004 -0.00001 0.00019 -0.00017 0.00011 0.00013 0.00017 0.00033 0.00034 0.00039 -0.00020 -0.00024 -0.00026 -0.00041 -0.00046 -0.00048 -0.00018 -0.00019 0.00004 0.00004 0.00008 0.00017 0.00010 0.00000 0.00009 0.00002 0.00000 0.00009 0.00003 -0.00006 -0.00013 -0.00006 0.00008 0.00000 0.00008 0.00001 -0.00007 0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00006 -0.00007 0.00000 0.00002 0.00001 -0.00007 -0.00004 0.00011 -0.00015 -0.00012 0.00002 -0.00006 -0.00002 0.00012 0.00020 0.00026 0.00019 0.00018 0.00024 0.00017 0.00004 0.00010 0.00004 2.38976 2.78479 2.79246 2.61302 2.93123 2.93218 2.91447 2.09810 2.92461 2.10015 2.09179 2.10195 2.09067 2.92043 2.09237 2.09112 2.08439 2.09817 2.08884 2.09052 2.09232 2.10836 2.03209 2.13568 2.11471 1.91078 1.95366 1.88594 1.92971 1.87822 1.90346 1.94915 1.89856 1.91556 1.90942 1.92661 1.86228 1.94895 1.91125 1.89881 1.89453 1.93105 1.87786 1.93508 1.91736 1.92828 1.90216 1.90581 1.87392 1.92557 1.87089 1.90149 1.95627 1.91689 1.89130 1.93536 1.94878 1.93617 1.88011 1.87819 1.88244 2.18900 2.14076 1.95342 0.95259 -1.14628 3.08893 -2.14921 2.03510 -0.01288 -0.94403 -3.07857 1.16155 2.15829 0.02374 -2.01932 3.11808 -0.02072 0.01813 -3.12067 0.94944 -1.15972 3.09192 3.09558 0.98642 -1.04513 -1.09139 3.08264 1.05109 -0.91663 1.19202 -3.03438 -3.07691 -0.96826 1.08853 1.12905 -3.04548 -0.98869 1.01679 3.11361 -1.06924 -3.13102 -1.03420 1.06613 -1.06916 1.02766 3.12799 -0.96610 1.13744 -3.08147 1.13672 -3.04292 -0.97864 -3.10226 -0.99872 1.06556 0.92259 3.00608 -1.17374 -1.18995 0.89354 2.99691 3.05115 -1.14855 0.95482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.000775 0.000157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.225421e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 5 7 9 4 5 8 10 6 11 12 13 14 7 15 16 17 18 19 20 21 22 1.2646 1.4736 1.4778 1.3827 1.5511 1.5517 1.5423 1.1103 1.5476 1.1113 1.1069 1.1123 1.1063 1.5453 1.1072 1.1066 1.103 1.1103 1.1054 1.1063 1.1072 1.1157 -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 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 5 5 7 4 4 4 5 5 8 3 3 3 6 6 11 2 2 2 3 3 13 4 4 4 7 7 15 2 2 2 6 6 17 3 3 3 19 19 20 1 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 9 9 5 8 10 8 10 10 6 11 12 11 12 12 3 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 2 22 22 116.4345 122.368 121.1578 109.4791 111.9424 108.0546 110.5649 107.6113 109.058 111.6808 108.7807 109.7541 109.404 110.3834 106.6969 111.669 109.5104 108.7948 108.5463 110.6367 107.5932 110.8781 109.8545 110.4847 108.9826 109.1984 107.3614 110.3261 107.1924 108.9453 112.0851 109.8344 108.3644 110.8895 111.6596 110.9378 107.719 107.6105 107.8533 125.4212 122.6459 111.9327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 13 14 3 13 14 6 17 18 6 17 18 1 22 1 22 6 11 12 6 11 12 6 11 12 2 13 14 2 13 14 2 13 14 19 20 21 19 20 21 19 20 21 7 15 16 7 15 16 7 15 16 2 17 18 2 17 18 2 17 54.5728 -65.6846 176.9724 -123.1596 116.5829 -0.7601 -54.0777 -176.3753 66.5668 123.6842 1.3867 -115.6713 178.6634 -1.1764 1.0362 -178.8036 54.3946 -66.457 177.1479 177.3637 56.5122 -59.8829 -62.5319 176.6166 60.2215 -52.516 68.305 -173.8538 -176.2985 -55.4775 62.3637 64.6895 -174.4895 -56.6483 58.2585 178.396 -61.2631 -179.3896 -59.2521 61.0888 -61.258 58.8795 179.2204 -55.3496 65.1726 -176.5611 65.1381 -174.3397 -56.0734 -177.7431 -57.2209 61.0454 52.8493 172.2209 -67.2614 -68.189 51.1826 171.7004 174.8156 -65.8129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:8,6,4,7,5,9,3,2,1/CRV:6.3,9.1/rA:22O1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s3;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341530 0.000000 4.678563 2.467469 0.000000 5.028686 2.877752 1.537295 0.000000 3.646285 1.460334 1.534047 2.524621 0.000000 4.110500 2.457272 2.527652 1.529495 2.931120 0.000000 2.907485 1.459155 2.940245 2.521205 2.484062 1.524993 0.000000 6.037004 3.811306 1.526093 2.522679 2.518772 3.879951 4.342470 0.000000 1.226049 1.384199 3.614871 4.201521 2.484074 3.605810 2.482773 4.889064 0.000000 4.610657 2.746724 1.098502 2.147936 2.149282 2.776942 3.318663 2.140497 3.619747 0.000000 5.509038 3.294786 2.173001 1.097513 2.823914 2.157062 2.814719 2.739116 4.678567 3.061538 0.000000 5.915869 3.869609 2.172800 1.096330 3.476454 2.157599 3.465201 2.778091 5.127316 2.461304 1.763453 0.000000 4.181258 2.068009 2.180787 2.831529 1.096849 3.359652 2.770178 2.752231 3.099280 3.069618 2.690442 3.839865 0.000000 3.794744 2.104199 2.173815 3.478817 1.095773 3.911496 3.411291 2.784536 2.569389 2.464441 3.834677 4.314587 1.767308 0.000000 4.047169 2.770230 2.808022 2.153580 3.347529 1.097266 2.154420 4.214604 3.643635 2.608391 3.056156 2.448463 4.038318 4.142698 0.000000 4.832078 3.399999 3.477571 2.163764 3.919155 1.095504 2.159506 4.677880 4.501231 3.781045 2.457767 2.503286 4.168285 4.946286 1.765055 0.000000 2.499883 2.106657 3.918589 3.470182 3.413450 2.161997 1.094831 5.376170 2.574010 4.107677 3.819429 4.293498 3.753260 4.204648 2.455005 2.516684 0.000000 3.526184 2.069757 3.368162 2.824400 2.771642 2.167472 1.096300 4.547966 3.102158 4.014697 2.676101 3.824679 2.606812 3.752971 3.066633 2.475943 1.768311 0.000000 6.825769 4.627753 2.170829 2.763596 3.476488 4.197457 4.975673 1.094985 5.730403 2.480564 3.061749 2.568039 3.771616 3.778432 4.413178 4.872593 5.972923 5.242930 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72617 -14.02410 -9.97921 -9.93602 -9.92614 -9.90927 -9.89643 -9.89609 -9.88855 -0.95366 -0.86721 -0.74648 -0.71273 -0.63653 -0.62491 -0.56843 -0.52824 -0.50026 -0.46484 -0.43527 -0.41186 -0.40785 -0.40209 -0.37466 -0.36230 -0.34845 -0.34799 -0.33331 -0.32821 -0.30862 -0.29715 -0.28815 -0.28195 -0.20053 -0.19710 -0.01023 0.07534 0.08694 0.09308 0.10307 0.11344 0.12021 0.12399 0.12629 0.14347 0.15465 0.16796 0.17043 0.18011 0.18238 0.19640 0.20180 0.21080 0.21591 0.22299 0.22570 0.24032 0.25327 0.26292 0.27985 0.29463 0.31009 0.32309 0.34224 0.34896 0.35526 0.36989 0.37572 0.38973 0.39728 0.44223 0.45869 0.45987 0.49381 0.49855 0.51440 0.52838 0.55845 0.62120 0.66224 0.72343 0.74908 0.79148 0.80299 0.83903 0.84778 0.88320 0.91508 0.93108 0.98363 0.99322 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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 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|22 H 1S|2S 1.13246 0.85926 0.97124 0.83997 1.09240 1.26183 1.04798 0.25930 0.39470 0.38345 1.15919 0.83113 0.82691 0.63895 0.97678 0.96100 1.15534 0.06211 0.05844 0.37728 1.17429 0.81416 0.72685 0.51439 0.86331 0.86795 0.90339 -0.03630 0.03032 0.13845 1.17427 0.81421 0.72450 0.61280 0.88940 0.86787 0.91880 0.14194 0.08995 0.21065 1.17428 0.81420 0.73389 0.62952 0.81767 0.90048 0.93803 0.06594 0.15203 0.21454 1.17424 0.81423 0.72502 0.60673 0.86336 0.90849 0.91220 0.04459 0.16584 0.17954 1.17424 0.81426 0.73321 0.61595 0.95611 0.77920 0.93158 0.15213 0.06436 0.18328 1.17421 0.81430 0.72493 0.70155 0.88972 0.91430 0.92304 0.16297 0.20799 0.22611 1.17449 0.81432 0.79465 0.34591 0.84755 0.94187 0.75303 0.08196 0.15851 0.16833 0.51977 0.25533 0.51742 0.28551 0.51916 0.25667 0.51812 0.26702 0.51797 0.26110 0.51644 0.26849 0.51744 0.27258 0.51228 0.22501 0.51897 0.26582 0.51441 0.26205 0.51541 0.26848 0.51428 0.27268 0.51988 0.32793 4.6777 0.1659 0.6836 4.7303 -71.9743 -51.0396 -54.6651 0.0622 -2.1426 -0.3933 -12.7480 8.1867 4.5612 0.0622 -2.1426 -0.3933 42.4895 1.8825 -0.4843 -11.2770 -4.0517 4.2993 -4.6944 -1.0492 -1.1593 0.5097 -1416.7020 -471.9821 -123.6871 -6.0327 -29.3838 -17.2706 -5.4209 3.3969 0.4581 -276.8041 -219.1276 -104.9474 2.3458 -0.1735 -4.1515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,6,4,7,5,9,3,2,1/CRV:6.3,9.1/rA:22O1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s3;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353275 0.000000 4.679084 2.503526 0.000000 4.997459 2.899023 1.551121 0.000000 3.689439 1.473584 1.551659 2.533532 0.000000 4.045520 2.481661 2.564138 1.547621 2.954597 0.000000 2.889817 1.477826 2.988666 2.547130 2.508851 1.545345 0.000000 6.067368 3.855341 1.542264 2.563668 2.543116 3.938337 4.404112 0.000000 1.264617 1.382673 3.612678 4.189200 2.502957 3.585361 2.492027 4.906307 0.000000 4.553309 2.769331 1.110253 2.169353 2.163968 2.804986 3.357311 2.174732 3.571540 0.000000 5.502145 3.299898 2.179685 1.111346 2.811492 2.184730 2.828393 2.769268 4.676768 3.084611 0.000000 5.886799 3.911845 2.189031 1.106919 3.497996 2.194025 3.510723 2.809610 5.125588 2.501425 1.779673 0.000000 4.316967 2.122134 2.177785 2.824849 1.112290 3.394178 2.823576 2.731287 3.200401 3.078484 2.647078 3.830982 0.000000 3.837450 2.108519 2.200363 3.502384 1.106317 3.941569 3.435947 2.817256 2.573104 2.484752 3.838396 4.352753 1.790253 0.000000 3.920157 2.790936 2.852219 2.187480 3.375077 1.107232 2.174213 4.283392 3.584558 2.641250 3.100531 2.514675 4.079771 4.173455 0.000000 4.770310 3.430158 3.524868 2.195060 3.951314 1.106576 2.176526 4.749877 4.494296 3.823127 2.503846 2.548350 4.208444 4.986044 1.783729 0.000000 2.394492 2.089067 3.962158 3.517431 3.417241 2.210530 1.103001 5.435030 2.522714 4.134139 3.864169 4.370010 3.800350 4.193771 2.486500 2.581122 0.000000 3.591605 2.117095 3.430797 2.851835 2.821931 2.187492 1.110274 4.622534 3.178147 4.070366 2.682581 3.858739 2.683767 3.806987 3.091879 2.479357 1.794711 0.000000 6.847225 4.685421 2.194566 2.811315 3.512127 4.264231 5.047985 1.105360 5.750085 2.531901 3.102560 2.604008 3.757820 3.826256 4.497129 4.952288 6.051521 5.319958 0.000000 6.232664 4.194160 2.204955 3.533598 2.805080 4.762092 5.038686 1.106256 5.010488 2.528533 3.798787 3.819551 3.077661 2.626893 4.986397 5.672321 6.012390 5.316891 1.786042 0.000000 6.470387 4.154873 2.196559 2.836674 2.809353 4.253805 4.577243 1.107191 5.308067 3.103668 2.585693 3.192187 2.535052 3.200213 4.835426 4.931008 5.666445 4.525385 1.785561 1.789050 0.000000 2.089563 2.075807 3.776905 4.706891 2.596881 4.398758 3.444094 4.836498 1.115697 3.663128 5.199480 5.606347 3.323885 2.176932 4.355523 5.394388 3.620650 4.052688 5.734084 4.691262 5.288528 0.000000 2.8882843 1.0890973 0.8571855 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3152 LenP2D= 11497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.29D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.752337124159 -403.699404062094 0.052933062065 -403.907331938257 -0.207927876162 -403.882388863938 0.024943074319 -403.957429652804 -0.075040788867 -403.989731546084 -0.032301893280 -403.990159325136 -0.000427779052 -403.990189753085 -0.000030427948 -403.990190489772 -0.000000736687 -403.990124583178 0.000065906594 -403.990124495833 0.000000087345 -403.990124645207 -0.000000149374 -403.990124660365 -0.000000015158 -403.990124663822 -0.000000003457 -403.990124663949 -0.000000000127 -403.990124663960 -0.000000000011 -403.990124664 16 4.024505440363e+02 -1.890255955764e+03 6.091083818971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24077520. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84035231e+00 6.52660461e-02 2.68940564e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044696823 -0.029837941 -0.005585644 -0.014178128 0.005268852 -0.008978245 0.007280820 -0.001103417 0.003663927 -0.002511440 -0.000563148 -0.002897619 -0.002287673 -0.003726698 -0.001713875 0.003353283 -0.002681089 -0.002028351 -0.001426536 -0.004309300 0.001934025 0.000237370 0.002913506 -0.001237039 0.037718936 0.021330618 0.005396612 -0.003631364 0.000501638 -0.006654406 0.002815408 0.000721139 0.007901278 0.006213024 -0.001377567 -0.003077865 0.008163860 0.001292011 0.009092875 -0.002688960 0.005635586 -0.002196663 -0.002881144 -0.000271922 -0.006185722 -0.000829050 -0.007036545 0.002115253 -0.007014672 0.002798487 -0.001214262 0.002334224 -0.004795761 0.009572084 0.005492328 -0.002089699 -0.002952104 0.001022006 0.007709836 -0.001238023 0.001941608 -0.000489179 0.007003216 0.005572924 0.010110594 -0.000719455 0.044696823 0.009725500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -403.995761571759 -403.995772212682 -0.000010640923 -403.995771863769 0.000000348913 -403.995772304042 -0.000000440273 -403.995772318096 -0.000000014054 -403.995772320705 -0.000000002610 -403.995772320839 -0.000000000134 -403.995772320856 -0.000000000017 -403.995772321 8 4.019454606235e+02 -1.881502523627e+03 6.050623537895e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24076552. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.726473 -14.029918 -9.983591 -9.941323 -9.930287 -9.915013 -9.902411 -9.902238 -9.894821 -0.935646 -0.859447 -0.741527 -0.707311 -0.633850 -0.623584 -0.566549 -0.526743 -0.497720 -0.461579 -0.433816 -0.408770 -0.403432 -0.397646 -0.371519 -0.360150 -0.346804 -0.345669 -0.327942 -0.326979 -0.308148 -0.295573 -0.289358 -0.283722 -0.200818 -0.196534 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|22 H 1S|2S 1.13253 0.85921 0.97327 0.85986 1.07921 1.23881 1.05458 0.28513 0.39756 0.39555 1.15922 0.83111 0.82837 0.64856 0.97511 0.95973 1.14217 0.07302 0.07279 0.36450 1.17434 0.81418 0.72593 0.52981 0.85476 0.86031 0.89595 -0.03318 0.03099 0.14624 1.17431 0.81424 0.72333 0.62784 0.88194 0.86001 0.91168 0.14499 0.08926 0.19832 1.17433 0.81422 0.73213 0.64060 0.81004 0.89281 0.92973 0.06373 0.14894 0.21257 1.17429 0.81425 0.72402 0.62160 0.85364 0.90134 0.90545 0.04809 0.16428 0.17801 1.17430 0.81427 0.73217 0.63330 0.95467 0.76239 0.92350 0.15253 0.06368 0.18300 1.17425 0.81433 0.72336 0.71290 0.88237 0.90779 0.91632 0.16418 0.21007 0.22325 1.17455 0.81435 0.79462 0.36175 0.83215 0.93204 0.74704 0.07947 0.15179 0.17404 0.51501 0.26848 0.51185 0.30027 0.51455 0.26507 0.51164 0.28039 0.51412 0.27161 0.51211 0.27382 0.51271 0.28219 0.50773 0.23004 0.51302 0.27368 0.51005 0.26788 0.51051 0.27405 0.50957 0.28168 0.51230 0.33161 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 O N C C C C C C C H H H H H H H H H H H H H -0.275724 -0.054601 0.000682 -0.425912 -0.419108 -0.384988 -0.393808 -0.728811 -0.061800 0.216513 0.187883 0.220380 0.207976 0.214268 0.214060 0.205097 0.262227 0.213305 0.222078 0.215439 0.208751 0.156090 0.00000 1.89537634e+00 1.25386400e-01 3.38896905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8176 0.3187 0.8614 4.9043 -72.0430 -51.0004 -55.1007 -0.1814 -2.6574 -0.5711 -12.6616 8.3810 4.2807 -0.1814 -2.6574 -0.5711 43.5400 3.4545 0.6921 -11.3370 -1.8373 7.1753 -3.7739 -0.9722 -0.8395 0.8518 -1420.2324 -477.3577 -132.2591 -17.4405 -43.2370 -26.0930 -5.1219 -1.7162 0.8346 -278.2419 -224.9696 -107.4268 2.3054 -1.7498 -6.5814 0 -403.9957723 8.812E-9 2.388E-5 -9.4136258,6.2310632,3.1825626,-0.1348865,-1.9756789,-0.4246339 C01 [X(C7H13N1O1)] 1.8953763 0.1253864 0.3388969 @ 0.000004497 -0.000015331 -0.000003725 0.000010945 -0.000117448 0.000019125 -0.000024848 0.000011034 -0.000002750 0.000019253 -0.000008182 0.000008849 0.000045409 0.000015199 -0.000000191 0.000024858 -0.000022257 -0.000040140 -0.000013593 0.000088513 -0.000003267 0.000007079 0.000008987 0.000006235 -0.000067345 0.000031706 -0.000028096 -0.000000302 0.000004302 -0.000006305 -0.000004169 0.000003387 0.000007352 0.000008207 0.000008270 -0.000003650 -0.000008663 -0.000004609 0.000010277 -0.000013013 0.000008491 0.000003028 0.000007514 0.000006501 -0.000007378 0.000008420 0.000005742 0.000005787 -0.000003801 -0.000007489 -0.000003534 0.000007542 -0.000011028 0.000008945 -0.000001096 0.000001929 0.000002322 -0.000013107 0.000004993 0.000005491 -0.000007227 -0.000000166 0.000015348 0.000013441 -0.000012544 0.000006277 114.081 AuxInfo=1/0/N:8,6,4,7,5,9,3,2,1/CRV:6.3,9.1/rA:22O1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s3;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000102852 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,6,4,7,5,9,3,2,1/CRV:6.3,9.1/rA:22O1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s3;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21837.inp" -scrdir="/scratch/" chk=000102852-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 000102852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000334 0.000073 0.006721 0.002276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.562893e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 470.4989339383 116 268 116 35 35 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 22 22 22 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 0 114.081 AuxInfo=1/0/N:8,6,4,7,5,9,3,2,1/CRV:6.3,9.1/rA:22O1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s3;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353275 0.000000 4.679084 2.503526 0.000000 4.997460 2.899023 1.551120 0.000000 3.689438 1.473583 1.551659 2.533532 0.000000 4.045519 2.481661 2.564137 1.547622 2.954597 0.000000 2.889816 1.477826 2.988667 2.547131 2.508851 1.545346 0.000000 6.067368 3.855341 1.542264 2.563667 2.543117 3.938337 4.404113 0.000000 1.264616 1.382674 3.612678 4.189200 2.502957 3.585361 2.492028 4.906308 0.000000 4.553309 2.769331 1.110253 2.169353 2.163968 2.804985 3.357311 2.174733 3.571540 0.000000 5.502144 3.299898 2.179685 1.111346 2.811493 2.184730 2.828394 2.769268 4.676768 3.084611 0.000000 5.886799 3.911845 2.189031 1.106919 3.497996 2.194025 3.510724 2.809611 5.125589 2.501425 1.779673 0.000000 4.316967 2.122134 2.177785 2.824849 1.112290 3.394179 2.823577 2.731287 3.200401 3.078484 2.647078 3.830982 0.000000 3.837450 2.108519 2.200363 3.502383 1.106316 3.941569 3.435947 2.817256 2.573104 2.484752 3.838395 4.352752 1.790253 0.000000 3.920157 2.790935 2.852218 2.187480 3.375077 1.107232 2.174213 4.283392 3.584558 2.641249 3.100531 2.514675 4.079771 4.173454 0.000000 4.770310 3.430158 3.524868 2.195060 3.951314 1.106576 2.176526 4.749877 4.494297 3.823127 2.503845 2.548350 4.208444 4.986043 1.783730 0.000000 2.394492 2.089068 3.962158 3.517431 3.417241 2.210530 1.103001 5.435030 2.522714 4.134139 3.864169 4.370010 3.800351 4.193771 2.486501 2.581122 0.000000 3.591605 2.117096 3.430797 2.851836 2.821931 2.187492 1.110274 4.622534 3.178148 4.070366 2.682582 3.858739 2.683767 3.806986 3.091879 2.479357 1.794710 0.000000 6.847225 4.685421 2.194566 2.811315 3.512128 4.264231 5.047985 1.105360 5.750086 2.531901 3.102560 2.604008 3.757820 3.826256 4.497128 4.952288 6.051521 5.319958 0.000000 6.232663 4.194159 2.204954 3.533597 2.805080 4.762091 5.038686 1.106256 5.010488 2.528533 3.798787 3.819551 3.077660 2.626892 4.986396 5.672321 6.012390 5.316890 1.786042 0.000000 6.470387 4.154873 2.196559 2.836674 2.809353 4.253805 4.577243 1.107191 5.308067 3.103668 2.585694 3.192188 2.535051 3.200213 4.835426 4.931008 5.666446 4.525385 1.785561 1.789050 0.000000 2.089563 2.075807 3.776905 4.706891 2.596880 4.398757 3.444094 4.836498 1.115697 3.663128 5.199480 5.606347 3.323885 2.176932 4.355523 5.394388 3.620650 4.052688 5.734083 4.691262 5.288527 0.000000 C7H13NO 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 0 114.081 AuxInfo=1/0/N:8,6,4,7,5,9,3,2,1/CRV:6.3,9.1/rA:22O1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s3;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.8882843 1.0890972 0.8571854 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= 3240 NPrTT= 16159 LenC2= 3152 LenP2D= 11497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.29D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.765751735610 -403.669079143607 0.096672592003 -403.908758317098 -0.239679173491 -403.906812630157 0.001945686940 -403.952520217758 -0.045707587601 -403.995122758322 -0.042602540564 -403.995833286120 -0.000710527798 -403.995890604704 -0.000057318584 -403.995903487507 -0.000012882803 -403.995801949398 0.000101538109 -403.995802029302 -0.000000079904 -403.995802054258 -0.000000024956 -403.995802082419 -0.000000028161 -403.995802100390 -0.000000017971 -403.995802100603 -0.000000000213 -403.995802100624 -0.000000000021 -403.995802100619 0.000000000005 -403.995802101 17 4.019453251199e+02 -1.881502397209e+03 6.050623360502e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24076748. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24077662. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.11D-15 1.45D-09 XBig12= 1.35D+02 8.27D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.11D-15 1.45D-09 XBig12= 7.91D+01 2.67D+00. 66 vectors produced by pass 2 Test12= 4.11D-15 1.45D-09 XBig12= 2.88D-01 6.52D-02. 66 vectors produced by pass 3 Test12= 4.11D-15 1.45D-09 XBig12= 1.01D-04 1.11D-03. 29 vectors produced by pass 4 Test12= 4.11D-15 1.45D-09 XBig12= 4.29D-09 7.28D-06. 3 vectors produced by pass 5 Test12= 4.11D-15 1.45D-09 XBig12= 1.56D-13 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 296 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.865 -0.151 82.581 -4.624 1.629 64.566 172.067 0.501 126.833 -18.174 4.311 111.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT597.300S 2017-07-30T12:09:44.000+02:00 -18.72647 -14.02992 -9.98359 -9.94133 -9.93029 -9.91502 -9.90242 -9.90224 -9.89482 -0.93565 -0.85945 -0.74153 -0.70731 -0.63385 -0.62359 -0.56655 -0.52674 -0.49772 -0.46158 -0.43382 -0.40877 -0.40343 -0.39765 -0.37152 -0.36015 -0.34680 -0.34567 -0.32794 -0.32698 -0.30815 -0.29557 -0.28936 -0.28372 -0.20082 -0.19653 -0.01849 0.07244 0.08409 0.09065 0.09618 0.10950 0.11288 0.11835 0.12162 0.13551 0.15106 0.16241 0.16383 0.17466 0.17775 0.18834 0.19565 0.20247 0.20912 0.21540 0.22045 0.23500 0.24920 0.26240 0.27918 0.29315 0.30723 0.31940 0.33830 0.34774 0.34956 0.36676 0.37518 0.38344 0.38853 0.43000 0.44652 0.45657 0.48400 0.48760 0.50354 0.51767 0.52486 0.63032 0.66057 0.72408 0.74565 0.78862 0.79519 0.83149 0.84528 0.87528 0.90610 0.92610 0.97706 0.99269 0.99391 1.03317 1.05280 1.05789 1.09653 1.12872 1.13574 1.15346 1.16784 1.17837 1.20963 1.22715 1.36866 1.42659 1.46398 1.64570 22.40243 22.46139 22.55707 22.59175 22.62853 22.66088 22.66560 31.47204 41.54339 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 O N C C C C C C C H H H H H H H H H H H H H -0.275729 -0.054634 0.000382 -0.425934 -0.418945 -0.384886 -0.393937 -0.728729 -0.061761 0.216599 0.187916 0.220401 0.207971 0.214260 0.214048 0.205091 0.262243 0.213330 0.222069 0.215430 0.208745 0.156071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.275729 -0.054634 0.216981 -0.017618 0.003286 0.034253 0.081636 -0.082486 0.094311 0.00000 -1.90309991e+00 -1.90143576e-02 3.17368673e-01 1.02864655e+02 -1.51024445e-01 8.25809930e+01 -4.62414477e+00 1.62861038e+00 6.45655064e+01 -18.3174 -2.8150 0.0004 0.0004 0.0005 21.5135 65.5836 129.6282 198.7216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.5319 129.6181 198.7203 208.2830 271.3919 289.1244 315.5968 341.6458 399.3018 419.3745 437.2524 532.0586 682.0566 770.1146 817.6269 848.8729 882.2011 893.6678 953.2142 959.2585 971.7721 988.4755 1061.4081 1090.0709 1121.7123 1136.1805 1151.2086 1190.3146 1219.3331 1246.7087 1274.5752 1296.8720 1309.5459 1337.3809 1340.0980 1348.8775 1359.1278 1381.1792 1390.0597 1407.6412 1457.6947 1461.2285 1465.1121 1472.1822 1476.6275 1477.8210 1624.3355 2913.8953 2940.1057 2956.7124 2962.5494 2970.4852 2976.8478 2990.6608 3029.9471 3037.1325 3054.4414 3064.3243 3072.4011 3077.2197 4.6443 2.7614 1.0470 2.6668 2.0659 2.5402 3.0032 2.4671 3.0495 2.3372 2.6566 2.3016 3.7867 2.5175 2.8269 1.4416 1.4629 2.3570 1.8538 1.5730 1.6267 1.4972 1.9129 2.2580 2.0731 1.8314 1.5564 2.0246 1.5414 2.0747 1.2161 1.2933 1.2901 1.4535 1.3496 1.3800 1.4921 1.3296 1.2310 2.3008 1.0904 1.0875 1.0813 1.0847 1.0563 1.0546 6.5982 1.0849 1.0661 1.0652 1.0682 1.0379 1.0787 1.0615 1.0964 1.0972 1.1021 1.0991 1.0991 1.0955 0.0118 0.0273 0.0244 0.0682 0.0896 0.1251 0.1762 0.1697 0.2865 0.2422 0.2993 0.3839 1.0379 0.8797 1.1134 0.6121 0.6708 1.1091 0.9924 0.8528 0.9051 0.8619 1.2697 1.5808 1.5369 1.3929 1.2153 1.6901 1.3503 1.8999 1.1640 1.2816 1.3035 1.5317 1.4280 1.4793 1.6240 1.4944 1.4014 2.6860 1.3652 1.3680 1.3675 1.3852 1.3570 1.3570 10.2571 5.4275 5.4298 5.4866 5.5239 5.3959 5.6320 5.5938 5.9305 5.9629 6.0583 6.0805 6.1127 6.1118 2.0638 2.6839 0.1934 4.1091 3.2475 4.8321 7.0614 4.8713 5.4592 3.8421 1.2006 2.6548 6.1324 3.9610 2.2408 15.1433 4.3191 3.8624 4.9967 2.7140 13.4325 4.7788 11.8566 15.4020 26.6079 9.4414 1.9520 21.6524 23.6793 23.3489 13.0881 2.0137 1.7723 1.2629 0.6861 5.7265 0.4798 17.1019 10.7750 62.9848 14.5353 15.1900 7.6978 9.3156 17.8182 14.8050 415.9945 89.8806 41.1638 16.1342 41.1207 33.0751 56.5225 25.6237 51.8269 16.4403 43.6521 69.3160 37.4972 9.7739 8 7 6 6 6 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