Gaussian 09 GINC-KIMIK2027 CBGUSER 000239150 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:16,17,12,13,10,11,18,19,14,15,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:26O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;;;;s6;s3s6;s3s7;s6;s7;s8;s9;s4s10;s5s11;s12s14;s13s15;s1s4;s2s5;s3;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21739.inp" -scrdir="/scratch/" chk=000239150.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239150 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 8 9 20 14 18 15 19 7 8 10 9 11 12 13 14 21 15 22 16 23 17 24 16 17 25 26 1.1729 1.1729 1.4117 1.4117 1.0013 1.4147 1.2369 1.4147 1.2368 1.4509 1.4385 1.3959 1.4385 1.3959 1.4048 1.4048 1.4009 1.0869 1.4009 1.0869 1.386 1.0872 1.386 1.0872 1.4226 1.4226 1.0924 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 14 15 7 7 8 6 6 9 3 3 6 3 3 7 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 5 5 11 12 12 14 13 13 15 3 3 3 4 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 9 20 20 18 19 8 10 10 9 11 11 6 12 12 7 13 13 14 21 21 15 22 22 16 23 23 17 24 24 10 16 16 11 17 17 14 25 25 15 26 26 108.2058 125.8971 125.8971 136.0333 136.0375 106.8958 133.1552 119.949 106.8957 133.1552 119.949 109.0014 129.3112 121.6874 109.0013 129.3112 121.6875 117.7374 120.2813 121.9812 117.7372 120.2814 121.9813 117.8899 121.0959 121.0141 117.89 121.0957 121.0143 122.5333 115.2696 122.1971 122.5328 115.27 122.1972 120.5391 120.5331 118.9278 120.5391 120.5332 118.9276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 1 2 1 2 18 19 18 19 4 5 4 5 2 1 2 1 -1 -1 -2 -2 194.3699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 194.366 179.9264 179.917 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 9 9 20 20 8 8 20 20 18 18 19 19 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 3 3 6 6 3 3 7 7 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 4 4 10 10 5 5 11 11 3 3 3 3 3 3 3 3 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 14 14 15 15 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 12 6 12 7 13 7 13 10 16 11 17 9 11 9 11 3 12 3 12 14 21 14 21 3 13 3 13 15 22 15 22 16 23 16 23 17 24 17 24 4 16 4 16 5 17 5 17 14 25 14 25 15 26 15 26 12 25 12 25 13 26 13 26 0.0012 -179.9999 179.9916 -0.0095 -0.0005 -179.9988 -179.9909 0.0108 0.2775 -179.7415 0.3458 -179.6847 0.001 -179.9989 -179.9984 0.0016 -0.0014 179.9997 179.9981 -0.0008 179.9978 -0.003 -0.0016 179.9976 -0.0003 179.998 179.9996 -0.002 179.999 -0.0063 -0.001 179.9938 -179.9972 0.0007 0.0015 179.9994 -179.9983 0.0033 0.0037 -179.9947 179.9832 0.0034 -0.0161 -179.9958 179.9696 0.0022 -0.025 -179.9924 0.0003 -179.9967 -179.9977 0.0053 -0.0024 -179.9984 179.996 0.0 -179.9839 0.0131 -0.0028 179.9942 -179.9701 0.0259 -0.0005 179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 8256 NPrTT= 43785 LenC2= 7128 LenP2D= 23903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01496 0.01508 0.01537 0.01622 0.01643 0.01733 0.01760 0.01762 0.01788 0.01859 0.01878 0.01903 0.01956 0.01962 0.02039 0.02040 0.02112 0.02112 0.02134 0.02141 0.02160 0.02162 0.03849 0.05045 0.11761 0.14031 0.14756 0.16000 0.16000 0.16000 0.16000 0.16003 0.16107 0.22257 0.22447 0.22927 0.23510 0.23781 0.24288 0.24614 0.25000 0.25000 0.25011 0.25107 0.34493 0.34539 0.34546 0.35101 0.35142 0.35163 0.35175 0.35301 0.37527 0.38893 0.41055 0.41154 0.41913 0.42017 0.42600 0.43062 0.43270 0.43642 0.45045 0.45364 0.45532 0.47410 0.47441 0.52781 0.88213 0.89260 0.95253 1.19697 RFO step: Lambda=-4.87013006D-07. 1 2 3 0.00095717 0.00000163 0.00000000 0.00000143 0.00000003 0.00000003 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 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 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 2.30713 2.30712 2.65310 2.65311 1.92252 2.64208 2.29951 2.64208 2.29953 2.75745 2.71952 2.66579 2.71953 2.66579 2.66497 2.66497 2.67929 2.06924 2.67929 2.06924 2.65855 2.06838 2.65856 2.06837 2.69840 2.69840 2.06714 2.06714 1.91050 2.18634 2.18634 2.68125 2.68119 1.86455 2.32797 2.09067 1.86455 2.32797 2.09067 1.89259 2.26724 2.12335 1.89259 2.26725 2.12335 2.07088 2.11889 2.09342 2.07088 2.11889 2.09342 2.05990 2.12409 2.09919 2.05990 2.12409 2.09919 2.11284 2.06102 2.10933 2.11285 2.06100 2.10933 2.11224 2.10441 2.06653 2.11224 2.10441 2.06654 3.24828 3.24663 3.14194 3.14341 -0.00068 3.13992 -3.14004 0.00056 0.00073 -3.13992 3.14008 -0.00056 0.00147 -3.13967 -0.00471 3.13649 0.00007 3.14035 -3.14022 0.00006 0.00037 -3.14033 3.14087 0.00017 3.13975 -0.00095 -0.00040 -3.14111 -0.00048 3.14025 -3.14098 -0.00024 -3.13963 0.00098 0.00052 3.14112 -3.14039 0.00096 0.00009 3.14145 3.14045 -0.00091 -0.00008 -3.14144 -3.14074 0.00039 -0.00003 3.14110 3.14070 -0.00049 0.00008 -3.14111 -0.00012 3.14138 -3.14147 0.00002 0.00012 -3.14138 3.14148 -0.00002 3.14102 -0.00048 -0.00013 3.14156 -3.14103 0.00047 0.00017 -3.14151 0.00012 0.00011 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00004 0.00006 -0.00003 0.00006 0.00004 0.00004 -0.00011 -0.00001 -0.00011 -0.00001 -0.00007 -0.00001 -0.00007 0.00000 0.00006 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00006 0.00003 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00013 0.00011 -0.00002 -0.00019 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00012 0.00019 0.00013 0.00018 0.00007 -0.00003 0.00007 -0.00003 0.00007 0.00000 0.00000 0.00017 0.00006 0.00017 0.00006 0.00013 0.00006 0.00013 0.00006 0.00004 0.00004 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00055 0.00056 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00012 -0.00002 -0.00010 0.00012 -0.00002 -0.00010 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00005 0.00013 -0.00018 0.00004 0.00013 -0.00018 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00019 0.00075 0.00039 -0.00074 0.00006 0.00008 0.00000 0.00003 -0.00007 -0.00008 -0.00001 -0.00003 0.00007 0.00003 -0.00022 -0.00018 -0.00002 0.00005 -0.00007 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00008 0.00004 0.00002 -0.00002 0.00005 0.00006 -0.00001 0.00000 -0.00011 -0.00005 -0.00003 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00006 -0.00002 -0.00003 0.00001 0.00009 0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00005 0.00001 0.00001 -0.00008 -0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00006 -0.00019 -0.00005 -0.00022 -0.00011 -0.00014 0.00025 -0.00014 0.00025 0.00022 0.00022 -0.00049 -0.00004 -0.00050 -0.00004 -0.00022 -0.00003 -0.00022 -0.00003 0.00025 0.00025 -0.00001 -0.00001 -0.00010 0.00005 0.00005 0.00036 0.00045 0.00001 -0.00007 0.00005 0.00001 -0.00007 0.00006 0.00004 -0.00007 0.00004 0.00004 -0.00007 0.00004 -0.00018 -0.00029 0.00046 -0.00018 -0.00029 0.00047 -0.00010 -0.00011 0.00020 -0.00010 -0.00011 0.00021 0.00020 -0.00044 0.00024 0.00017 -0.00041 0.00024 -0.00005 0.00027 -0.00021 -0.00005 0.00027 -0.00022 -0.00275 0.00065 -0.00010 -0.00240 0.00005 0.00006 -0.00011 -0.00011 -0.00012 -0.00009 0.00004 0.00008 0.00006 0.00000 0.00011 0.00030 -0.00010 -0.00007 -0.00010 -0.00007 0.00003 0.00003 0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00013 0.00010 0.00011 0.00008 -0.00014 -0.00001 -0.00010 0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 0.00000 -0.00001 -0.00011 -0.00004 -0.00006 0.00001 0.00025 0.00006 0.00013 -0.00007 0.00001 0.00006 -0.00001 0.00004 -0.00005 -0.00006 -0.00004 -0.00004 0.00010 0.00005 0.00003 -0.00002 -0.00017 -0.00016 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00007 0.00007 0.00000 0.00007 -0.00005 -0.00005 -0.00017 0.00032 -0.00017 0.00032 0.00022 0.00022 -0.00032 0.00003 -0.00032 0.00003 -0.00008 0.00003 -0.00009 0.00003 0.00029 0.00030 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00090 0.00100 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00006 -0.00031 0.00036 -0.00006 -0.00031 0.00037 -0.00007 -0.00015 0.00022 -0.00007 -0.00015 0.00022 0.00025 -0.00031 0.00006 0.00022 -0.00028 0.00006 0.00001 0.00022 -0.00023 0.00001 0.00022 -0.00023 -0.00256 0.00140 0.00029 -0.00313 0.00011 0.00013 -0.00010 -0.00008 -0.00019 -0.00016 0.00003 0.00005 0.00013 0.00002 -0.00011 0.00012 -0.00012 -0.00001 -0.00017 -0.00007 0.00001 -0.00002 0.00005 0.00003 0.00009 0.00001 0.00003 -0.00005 0.00018 0.00017 0.00010 0.00008 -0.00025 -0.00006 -0.00014 0.00005 -0.00008 -0.00004 -0.00006 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00017 -0.00006 -0.00009 0.00002 0.00034 0.00010 0.00016 -0.00008 0.00002 0.00007 -0.00002 0.00002 -0.00005 -0.00007 -0.00002 -0.00004 0.00014 0.00010 0.00004 -0.00001 -0.00024 -0.00022 -0.00001 0.00001 2.30713 2.30713 2.65311 2.65311 1.92259 2.64215 2.29951 2.64215 2.29948 2.75741 2.71935 2.66611 2.71935 2.66611 2.66519 2.66519 2.67897 2.06927 2.67896 2.06927 2.65847 2.06841 2.65847 2.06841 2.69869 2.69869 2.06714 2.06714 1.91045 2.18637 2.18637 2.68215 2.68219 1.86456 2.32792 2.09070 1.86456 2.32792 2.09070 1.89260 2.26720 2.12338 1.89260 2.26721 2.12338 2.07082 2.11858 2.09379 2.07082 2.11858 2.09378 2.05983 2.12395 2.09941 2.05983 2.12394 2.09942 2.11310 2.06070 2.10939 2.11307 2.06072 2.10939 2.11225 2.10463 2.06631 2.11225 2.10463 2.06631 3.24572 3.24803 3.14224 3.14027 -0.00057 3.14006 -3.14014 0.00049 0.00054 -3.14008 3.14011 -0.00051 0.00160 -3.13965 -0.00482 3.13662 -0.00004 3.14034 -3.14039 -0.00001 0.00037 -3.14035 3.14092 0.00020 3.13984 -0.00094 -0.00037 -3.14116 -0.00030 3.14042 -3.14088 -0.00016 -3.13988 0.00092 0.00038 3.14118 -3.14048 0.00092 0.00004 3.14144 3.14044 -0.00095 -0.00007 -3.14146 -3.14091 0.00033 -0.00012 3.14112 3.14104 -0.00039 0.00024 -3.14119 -0.00009 3.14145 -3.14149 0.00005 0.00007 -3.14145 3.14146 -0.00006 3.14116 -0.00038 -0.00009 3.14155 -3.14127 0.00025 0.00016 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000035 0.007539 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.526948e-07 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 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 8 9 20 14 18 15 19 7 8 10 9 11 12 13 14 21 15 22 16 23 17 24 16 17 25 26 1.2209 1.2209 1.404 1.404 1.0174 1.3981 1.2168 1.3981 1.2169 1.4592 1.4391 1.4107 1.4391 1.4107 1.4102 1.4102 1.4178 1.095 1.4178 1.095 1.4068 1.0945 1.4068 1.0945 1.4279 1.4279 1.0939 1.0939 -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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0 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 8 8 9 14 15 7 7 8 6 6 9 3 3 6 3 3 7 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 5 5 11 12 12 14 13 13 15 3 3 3 4 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 9 20 20 18 19 8 10 10 9 11 11 6 12 12 7 13 13 14 21 21 15 22 22 16 23 23 17 24 24 10 16 16 11 17 17 14 25 25 15 26 26 109.4638 125.268 125.268 153.6243 153.6208 106.8307 133.3827 119.7866 106.8308 133.3826 119.7865 108.4374 129.9035 121.659 108.4372 129.9037 121.659 118.6526 121.4032 119.9442 118.6526 121.4035 119.9439 118.0236 121.7015 120.2749 118.0236 121.7014 120.2749 121.0568 118.0875 120.8557 121.0576 118.0865 120.8558 121.0226 120.5738 118.4036 121.0224 120.5737 118.4038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 1 2 1 18 19 18 4 5 4 2 1 2 -1 -1 -2 186.1128 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 186.0182 180.02 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 9 9 20 20 8 8 20 20 18 18 19 19 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 3 3 6 6 3 3 7 7 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 4 4 10 10 5 5 11 3 3 3 3 3 3 3 3 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 8 9 9 9 9 14 14 15 15 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 12 6 12 7 13 7 13 10 16 11 17 9 11 9 11 3 12 3 12 14 21 14 21 3 13 3 13 15 22 15 22 16 23 16 23 17 24 17 24 4 16 4 16 5 17 5 17 14 25 14 25 15 26 15 26 12 25 12 25 13 26 13 -0.039 179.9043 -179.9109 0.0323 0.0416 -179.904 179.9135 -0.0321 0.0841 -179.8901 -0.2698 179.7078 0.0041 179.9289 -179.9214 0.0034 0.0209 -179.9279 179.9586 0.0097 179.8947 -0.0543 -0.0232 -179.9721 -0.0277 179.9233 -179.9647 -0.0137 -179.8874 0.0559 0.0297 179.973 -179.9313 0.055 0.0054 179.9917 179.9346 -0.052 -0.0048 -179.9915 -179.9513 0.0222 -0.0016 179.9719 179.9487 -0.0282 0.0046 -179.9723 -0.0066 179.9877 -179.9931 0.0012 0.0066 -179.9878 179.9935 -0.0009 179.967 -0.0274 -0.0072 179.9983 -179.9676 0.0269 0.01 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:16,17,12,13,10,11,18,19,14,15,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:26O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;;;;s6;s3s6;s3s7;s6;s7;s8;s9;s4s10;s5s11;s12s14;s13s15;s1s4;s2s5;s3;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.073091 0.000000 7.637810 7.637853 0.000000 2.390865 8.931685 5.574698 0.000000 8.931595 2.390869 5.574696 8.162383 0.000000 5.481930 6.573935 2.320436 3.714816 5.063873 0.000000 6.573870 5.481983 2.320437 5.063877 3.714812 1.450923 0.000000 6.307286 7.780319 1.411651 4.177277 6.009793 1.438515 2.321142 0.000000 7.780262 6.307321 1.411652 6.009796 4.177274 2.321141 1.438514 2.287077 0.000000 4.086254 6.869345 3.634175 2.468878 5.790047 1.395903 2.612337 2.454139 3.702488 0.000000 6.869267 4.086306 3.634177 5.790051 2.468873 2.612338 1.395904 3.702489 2.454140 3.360455 0.000000 6.029283 9.041604 2.545368 3.684192 7.376598 2.483100 3.664091 1.404795 3.662919 2.873342 5.007029 0.000000 9.041542 6.029299 2.545369 7.376602 3.684191 3.664091 2.483100 3.662919 1.404795 5.007028 2.873344 5.003559 0.000000 3.622430 8.253360 4.160233 1.414693 7.174710 2.393993 3.811269 2.766050 4.638300 1.400866 4.725606 2.438997 6.023045 0.000000 8.253284 3.622456 4.160233 7.174717 1.414691 3.811270 2.393994 4.638301 2.766049 4.725608 1.400869 6.023046 2.438995 6.061362 0.000000 4.783730 9.237561 3.749266 2.396571 7.869128 2.808757 4.227938 2.390808 4.632208 2.471870 5.407340 1.385990 6.029861 1.422644 6.613832 0.000000 9.237490 4.783737 3.749267 7.869132 2.396571 4.227938 2.808757 4.632208 2.390808 5.407340 2.471872 6.029861 1.385990 6.613831 1.422642 6.882752 0.000000 1.172921 8.774640 6.532977 1.236853 8.340108 4.454050 5.650749 5.178136 6.773053 3.075228 6.120786 4.856778 8.080184 2.459661 7.521109 3.617007 8.393186 0.000000 8.774636 1.172926 6.533018 8.340193 1.236842 5.650813 4.454103 6.773108 5.178170 6.120861 3.075284 8.080244 4.856789 7.521182 2.459685 8.393254 3.617007 8.334374 0.000000 8.464307 8.464343 1.001337 6.299612 6.299611 3.286522 3.286523 2.157090 2.157092 4.545700 4.545702 2.901881 2.901882 4.900800 4.900800 4.247294 4.247295 7.332030 7.332064 0.000000 3.682418 6.199046 4.479007 2.750693 5.471512 2.158690 2.938806 3.444002 4.257874 1.086888 3.223591 3.960230 5.421899 2.180962 4.622702 3.463640 5.555250 2.900071 5.590495 5.440958 0.000000 6.198963 3.682489 4.479009 5.471518 2.750687 2.938808 2.158691 4.257875 3.444003 3.223593 1.086886 5.421901 3.960230 4.622701 2.180965 5.555251 3.463641 5.590415 2.900146 5.440959 2.740765 0.000000 6.938046 9.953551 2.865156 4.553819 8.158472 3.471733 4.494261 2.175534 4.191962 3.960499 5.878017 1.087168 5.410341 3.431705 6.767935 2.157699 6.579914 5.768428 8.947861 2.839270 5.047386 6.392395 0.000000 9.953492 6.938057 2.865154 8.158474 4.553822 4.494259 3.471733 4.191959 2.175533 5.878014 3.960502 5.410338 1.087170 6.767932 3.431706 6.579911 2.157702 8.947805 5.768433 2.839267 6.392393 5.047388 5.613973 0.000000 4.886657 10.281364 4.681493 2.575305 8.957974 3.900312 5.319559 3.393154 5.669188 3.444189 6.493766 2.156994 7.055327 2.172703 7.706202 1.092380 7.953991 3.788814 9.461495 5.043659 4.346247 6.603612 2.501138 7.542265 0.000000 10.281291 4.886640 4.681495 8.957979 2.575306 5.319560 3.900313 5.669189 3.393155 6.493766 3.444190 7.055328 2.156996 7.706201 2.172700 7.953992 1.092380 9.461426 3.788787 5.043662 6.603611 4.346247 7.542270 2.501144 9.018585 0.000000 0.5378850 0.2133378 0.1527526 -10.03972 -10.03972 -9.96978 -9.96976 -9.96144 -9.96143 -9.92804 -9.92783 -9.92427 -9.92427 -9.92423 -9.92421 -9.92084 -9.92083 -1.05043 -1.05042 -0.91554 -0.89625 -0.89580 -0.79500 -0.79277 -0.73497 -0.71132 -0.69342 -0.68223 -0.62992 -0.60689 -0.57665 -0.54946 -0.53970 -0.51315 -0.49348 -0.48600 -0.45198 -0.44331 -0.44255 -0.43115 -0.42868 -0.42811 -0.42314 -0.41340 -0.40605 -0.40273 -0.39779 -0.39615 -0.38504 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1.18099 1.18412 1.20517 1.27215 1.34817 1.34826 1.38375 1.41724 1.44246 1.49947 1.56782 1.56889 22.24173 22.39549 22.39729 22.44026 22.52046 22.56241 22.56594 22.59936 22.62837 22.68784 22.70229 22.73683 22.76627 22.81643 31.48000 31.49344 31.52104 41.44316 41.44324 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 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 -18.82680 -18.82679 -14.05755 -14.04247 -14.04246 -10.03972 -10.03972 -9.96978 -9.96976 -9.96144 -9.96143 -9.92804 -9.92783 -9.92427 -9.92427 -9.92423 -9.92421 -9.92084 -9.92083 -1.05043 -1.05042 -0.91554 -0.89625 -0.89580 -0.79500 -0.79277 -0.73497 -0.71132 -0.69342 -0.68223 -0.62992 -0.60689 -0.57665 -0.54946 -0.53970 -0.51315 -0.49348 -0.48600 -0.45198 -0.44331 -0.44255 -0.43115 -0.42868 -0.42811 -0.42314 -0.41340 -0.40605 -0.40273 -0.39779 -0.39615 -0.38504 -0.36292 -0.35271 -0.33606 -0.33083 -0.32924 -0.29122 -0.28411 -0.27386 -0.27075 -0.25956 -0.23329 -0.20635 -0.18902 -0.07792 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85910 0.99109 0.81053 1.11361 1.09776 1.17843 0.34740 0.18560 0.38163 1.13253 0.85910 0.99109 0.81053 1.11356 1.09771 1.17853 0.34732 0.18540 0.38192 1.15907 0.83117 0.81897 0.74324 0.96011 0.99713 1.17587 0.14994 0.16561 0.46895 1.15935 0.83082 0.85538 0.62784 1.04877 0.94131 1.05719 0.26790 -0.10574 0.34383 1.15935 0.83082 0.85537 0.62782 1.04872 0.94119 1.05738 0.26759 -0.10588 0.34427 1.17425 0.81377 0.74846 0.44272 0.91711 0.90965 0.81866 -0.14704 -0.13092 0.22085 1.17425 0.81377 0.74846 0.44272 0.91714 0.90961 0.81866 -0.14702 -0.13097 0.22088 1.17433 0.81390 0.76026 0.32777 0.89108 0.87680 0.82193 -0.07529 0.00287 0.19994 1.17433 0.81390 0.76026 0.32777 0.89094 0.87694 0.82194 -0.07519 0.00277 0.19994 1.17427 0.81395 0.74462 0.56046 0.90978 0.94511 0.80005 0.12616 0.19812 0.23989 1.17427 0.81395 0.74462 0.56046 0.90978 0.94511 0.80005 0.12612 0.19819 0.23988 1.17428 0.81412 0.74545 0.52446 0.91084 0.94578 0.79719 0.01310 0.16239 0.25061 1.17428 0.81412 0.74545 0.52446 0.91084 0.94578 0.79719 0.01304 0.16245 0.25062 1.17434 0.81407 0.76216 0.35770 0.86563 0.87736 0.84624 -0.07046 -0.11565 0.21381 1.17434 0.81407 0.76216 0.35770 0.86547 0.87756 0.84620 -0.07032 -0.11574 0.21375 1.17435 0.81406 0.75138 0.56710 0.95048 0.90104 0.77572 0.14752 0.05572 0.23303 1.17435 0.81406 0.75138 0.56710 0.95049 0.90103 0.77572 0.14746 0.05576 0.23305 1.17442 0.81428 0.78910 0.30697 0.79503 0.93191 0.82978 0.13717 0.12138 0.14160 1.17442 0.81428 0.78909 0.30697 0.79513 0.93193 0.82967 0.13707 0.12156 0.14152 0.49887 0.19739 0.51670 0.23093 0.51670 0.23093 0.51773 0.23743 0.51773 0.23743 0.51265 0.22811 0.51264 0.22811 -0.0030 5.9454 -0.7658 5.9945 -122.8049 -101.5791 -110.6385 -0.0068 0.0148 -1.0572 -11.1307 10.0951 1.0357 -0.0068 0.0148 -1.0572 -0.2290 143.4951 -3.7573 -0.0253 113.3723 -17.2363 0.0311 -6.8742 -23.1472 -0.1708 -6242.0305 -2330.7504 -152.0468 -0.2155 2.1755 -0.6960 142.4331 1.7822 145.3732 -1670.9534 -1033.1111 -422.3267 85.9898 1.4569 -0.4496 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 0 242.1686999999999 AuxInfo=1/0/N:16,17,12,13,10,11,18,19,14,15,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:26O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;;;;s6;s3s6;s3s7;s6;s7;s8;s9;s4s10;s5s11;s12s14;s13s15;s1s4;s2s5;s3;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.002780 0.000000 7.871226 7.870713 0.000000 2.434260 9.347226 5.588591 0.000000 9.348873 2.434375 5.588592 8.143749 0.000000 5.777686 6.925714 2.306548 3.722830 5.073732 0.000000 6.926783 5.776887 2.306547 5.073723 3.722838 1.459182 0.000000 6.527336 8.094968 1.403963 4.202667 6.027640 1.439111 2.327293 0.000000 8.095829 6.526939 1.403964 6.027636 4.202666 2.327296 1.439111 2.292558 0.000000 4.372282 7.285822 3.634666 2.451582 5.803043 1.410676 2.635709 2.465371 3.723716 0.000000 7.287218 4.371437 3.634665 5.803030 2.451593 2.635709 1.410676 3.723713 2.465370 3.397078 0.000000 6.154890 9.385030 2.549534 3.721866 7.397746 2.488017 3.676142 1.410241 3.673605 2.880176 5.034451 0.000000 9.386014 6.154942 2.549537 7.397741 3.721857 3.676144 2.488018 3.673606 1.410242 5.034454 2.880175 5.019109 0.000000 3.759177 8.690824 4.190737 1.398129 7.207880 2.432752 3.857065 2.805428 4.684616 1.417818 4.781905 2.467562 6.074847 0.000000 8.692257 3.758974 4.190736 7.207867 1.398130 3.857065 2.432752 4.684614 2.805426 4.781906 1.417818 6.074845 2.467559 6.139515 0.000000 4.845979 9.634269 3.769528 2.423566 7.895061 2.826613 4.255094 2.415014 4.661109 2.475053 5.447645 1.406846 6.064260 1.427932 6.678508 0.000000 9.635513 4.846228 3.769532 7.895053 2.423553 4.255097 2.826615 4.661111 2.415016 5.447648 2.475053 6.064261 1.406847 6.678511 1.427929 6.932714 0.000000 1.220879 9.540648 6.692738 1.216848 8.624863 4.669821 5.905137 5.332440 6.997084 3.289526 6.421333 4.934629 8.323727 2.546349 7.838895 3.637400 8.677339 0.000000 9.542400 1.220877 6.692726 8.624816 1.216860 5.905115 4.669805 6.997064 5.332430 6.421306 3.289508 8.323705 4.934625 7.838866 2.546343 8.677312 3.637400 8.952526 0.000000 8.680816 8.680456 1.017355 6.328969 6.328968 3.287455 3.287454 2.157675 2.157676 4.558956 4.558955 2.906926 2.906929 4.939841 4.939841 4.272936 4.272940 7.480068 7.480059 0.000000 4.020273 6.661707 4.497138 2.697178 5.500867 2.190607 2.986153 3.469465 4.302050 1.094995 3.284328 3.975014 5.474167 2.181538 4.699688 3.464325 5.618559 3.145250 5.929557 5.472426 0.000000 6.663298 4.018976 4.497140 5.500856 2.697190 2.986156 2.190610 4.302052 3.469466 3.284333 1.094995 5.474169 3.975012 4.699693 2.181535 5.618563 3.464322 5.929591 3.145220 5.472427 2.822371 0.000000 7.020359 10.287813 2.889732 4.597188 8.196519 3.487238 4.517938 2.192956 4.215723 3.974681 5.916658 1.094537 5.438617 3.459058 6.832345 2.174822 6.628037 5.812027 9.187029 2.858226 5.069461 6.454342 0.000000 10.288677 7.020624 2.889734 8.196515 4.597176 4.517939 3.487237 4.215723 2.192955 5.916659 3.974679 5.438616 1.094537 6.832346 3.459055 6.628035 2.174823 9.187049 5.812027 2.858229 6.454339 5.069459 5.654498 0.000000 4.851275 10.688971 4.703930 2.620615 8.985266 3.919911 5.348001 3.417109 5.698345 3.450724 6.536089 2.177461 7.089911 2.172921 7.772365 1.093883 8.004957 3.727472 9.751776 5.069742 4.346151 6.670021 2.515059 7.590407 0.000000 10.690263 4.851987 4.703934 8.985259 2.620597 5.348005 3.919914 5.698347 3.417111 6.536092 3.450726 7.089912 2.177462 7.772368 2.172921 8.004957 1.093884 9.751804 3.727483 5.069746 6.670018 4.346149 7.590409 2.515060 9.070438 0.000000 0.5456503 0.1954103 0.1438826 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 43785 LenC2= 7062 LenP2D= 23677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.83D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -851.041079291817 -851.054249098155 -0.013169806338 -851.285387489974 -0.231138391819 -851.244768883155 0.040618606818 -851.318506502697 -0.073737619542 -851.325810683725 -0.007304181028 -851.326379860291 -0.000569176566 -851.326430439035 -0.000050578744 -851.326440957173 -0.000010518138 -851.326452325060 -0.000011367888 -851.326452451193 -0.000000126132 -851.326452464474 -0.000000013282 -851.326452528595 -0.000000064121 -851.326452536458 -0.000000007863 -851.326452537797 -0.000000001339 -851.326452537918 -0.000000000122 -851.326452537948 -0.000000000030 -851.326452538 17 8.479686302195e+02 -4.377682749899e+03 1.481678294173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16531681e-03 2.33908274e+00 -3.01270859e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.018167176 -0.077198955 0.010137322 0.018244159 -0.077225216 0.009717622 0.000013860 -0.027019967 0.003473470 0.012114735 -0.005358623 0.000782903 -0.012104678 -0.005390228 0.000572897 0.007042506 0.012360492 -0.001594694 -0.007054292 0.012351484 -0.001612718 0.006661250 0.004659494 -0.000619580 -0.006666156 0.004654806 -0.000617929 0.001416996 -0.002245963 0.000268654 -0.001413606 -0.002245060 0.000269643 0.009467573 0.010408882 -0.001320778 -0.009477875 0.010401804 -0.001320423 -0.017967577 -0.000541885 0.000041970 0.017966042 -0.000520142 0.000116684 -0.008119269 -0.006715965 0.000868397 0.008127041 -0.006703940 0.000900542 0.006185284 0.074181930 -0.009799063 -0.006264789 0.074229931 -0.009266083 -0.000006851 0.014142548 -0.001805319 -0.001096656 -0.006207701 0.000797963 0.001103000 -0.006206767 0.000801206 -0.002030452 0.004712294 -0.000604277 0.002025769 0.004712631 -0.000608727 -0.000915052 -0.001618574 0.000210167 0.000916214 -0.001617310 0.000210152 0.077225216 0.018715409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.340645910542 -851.340680096496 -0.000034185953 -851.340673925186 0.000006171310 -851.340680469477 -0.000006544292 -851.340680720227 -0.000000250750 -851.340680748519 -0.000000028292 -851.340680753160 -0.000000004641 -851.340680753228 -0.000000000068 -851.340680753205 0.000000000023 -851.340680753 9 8.472717239901e+02 -4.345769741794e+03 1.466079203314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.813623 -18.813604 -14.064128 -14.047366 -14.047359 -10.040020 -10.040005 -9.979774 -9.979757 -9.967629 -9.967616 -9.934707 -9.934518 -9.932044 -9.932036 -9.931094 -9.931084 -9.928982 -9.928974 -1.010456 -1.010442 -0.922762 -0.897602 -0.897313 -0.796479 -0.793895 -0.737105 -0.720762 -0.701561 -0.683298 -0.634118 -0.621034 -0.584384 -0.553850 -0.546536 -0.513754 -0.504328 -0.487814 -0.451509 -0.431457 -0.430054 -0.429335 -0.420399 -0.419617 -0.417412 -0.413162 -0.404606 -0.400912 -0.397042 -0.391368 -0.389804 -0.367709 -0.349818 -0.335774 -0.334744 -0.331162 -0.292465 -0.285174 -0.264422 -0.262131 -0.261596 -0.234313 -0.212118 -0.193795 -0.084017 -0.065941 -0.048759 -0.026207 -0.023245 -0.021161 0.026865 0.035696 0.035907 0.045737 0.048965 0.080950 0.082648 0.092717 0.102282 0.119572 0.122052 0.128075 0.131861 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8.472717239901D+02 PT1825.600S 2018-01-10T17:07:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N C C C C C C C C C C C C C C H H H H H H H -0.097679 -0.097692 -0.470051 -0.026645 -0.026633 0.232493 0.232499 0.206404 0.206403 -0.512421 -0.512431 -0.338231 -0.338228 0.274792 0.274807 -0.370396 -0.370400 -0.041628 -0.041639 0.303745 0.252373 0.252375 0.244843 0.244842 0.259248 0.259248 0.00000 -10.04002 -10.04000 -9.97977 -9.97976 -9.96763 -9.96762 -9.93471 -9.93452 -9.93204 -9.93204 -9.93109 -9.93108 -9.92898 -9.92897 -1.01046 -1.01044 -0.92276 -0.89760 -0.89731 -0.79648 -0.79390 -0.73711 -0.72076 -0.70156 -0.68330 -0.63412 -0.62103 -0.58438 -0.55385 -0.54654 -0.51375 -0.50433 -0.48781 -0.45151 -0.43146 -0.43005 -0.42934 -0.42040 -0.41962 -0.41741 -0.41316 -0.40461 -0.40091 -0.39704 -0.39137 -0.38980 -0.36771 -0.34982 -0.33577 -0.33474 -0.33116 -0.29247 -0.28517 -0.26442 -0.26213 -0.26160 -0.23431 -0.21212 -0.19380 -0.08402 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81362 -18.81360 -14.06413 -14.04737 -14.04736 -10.04002 -10.04000 -9.97977 -9.97976 -9.96763 -9.96762 -9.93471 -9.93452 -9.93204 -9.93204 -9.93109 -9.93108 -9.92898 -9.92897 -1.01046 -1.01044 -0.92276 -0.89760 -0.89731 -0.79648 -0.79390 -0.73711 -0.72076 -0.70156 -0.68330 -0.63412 -0.62103 -0.58438 -0.55385 -0.54654 -0.51375 -0.50433 -0.48781 -0.45151 -0.43146 -0.43005 -0.42934 -0.42040 -0.41962 -0.41741 -0.41316 -0.40461 -0.40091 -0.39704 -0.39137 -0.38980 -0.36771 -0.34982 -0.33577 -0.33474 -0.33116 -0.29247 -0.28517 -0.26442 -0.26213 -0.26160 -0.23431 -0.21212 -0.19380 -0.08402 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13262 0.85904 0.99215 0.83769 1.12763 1.05482 1.17062 0.36130 0.22720 0.39874 1.13262 0.85904 0.99215 0.83766 1.12789 1.05445 1.17072 0.36138 0.22712 0.39876 1.15908 0.83117 0.81903 0.74565 0.96238 0.99501 1.17465 0.13588 0.17856 0.46482 1.15908 0.83118 0.83163 0.56587 1.05936 0.99324 1.06329 0.21600 -0.09377 0.34888 1.15908 0.83118 0.83158 0.56584 1.05917 0.99358 1.06320 0.21574 -0.09341 0.34893 1.17427 0.81380 0.74766 0.45778 0.91120 0.90601 0.81733 -0.16188 -0.12685 0.22295 1.17427 0.81380 0.74766 0.45778 0.91123 0.90598 0.81733 -0.16188 -0.12687 0.22296 1.17433 0.81391 0.76073 0.32733 0.89101 0.87956 0.82015 -0.07744 -0.00271 0.19967 1.17433 0.81391 0.76073 0.32732 0.89086 0.87969 0.82017 -0.07733 -0.00281 0.19966 1.17432 0.81398 0.74564 0.57824 0.90047 0.94175 0.78697 0.13417 0.21106 0.23872 1.17432 0.81398 0.74564 0.57824 0.90047 0.94176 0.78696 0.13415 0.21107 0.23873 1.17431 0.81416 0.74434 0.53702 0.90285 0.93842 0.79675 0.01141 0.16104 0.25341 1.17431 0.81416 0.74434 0.53702 0.90284 0.93842 0.79675 0.01135 0.16109 0.25342 1.17433 0.81416 0.75961 0.33160 0.86498 0.87246 0.85112 -0.09870 -0.12719 0.21086 1.17433 0.81416 0.75962 0.33161 0.86479 0.87260 0.85116 -0.09836 -0.12744 0.21085 1.17438 0.81408 0.75182 0.57992 0.94607 0.89457 0.77221 0.14722 0.07096 0.23770 1.17438 0.81408 0.75183 0.57992 0.94606 0.89458 0.77220 0.14718 0.07098 0.23771 1.17439 0.81454 0.77719 0.34377 0.82075 0.90725 0.81994 0.12889 0.15463 0.14517 1.17439 0.81454 0.77717 0.34363 0.82079 0.90719 0.81996 0.12895 0.15447 0.14527 0.49153 0.19853 0.51269 0.23436 0.51268 0.23435 0.51402 0.24381 0.51403 0.24382 0.51197 0.23190 0.51197 0.23190 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 O O N N N C C C C C C C C C C C C C C H H H H H H H -0.161796 -0.161809 -0.466223 0.025241 0.025114 0.237723 0.237738 0.213459 0.213458 -0.525331 -0.525328 -0.333699 -0.333700 0.346757 0.346696 -0.388936 -0.388913 -0.086531 -0.086365 0.309939 0.252957 0.252961 0.242161 0.242159 0.256134 0.256133 0.00000 -5.13089676e-04 2.83055563e+00 -3.62805071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0013 7.1946 -0.9222 7.2534 -128.7825 -104.8460 -110.9985 -0.0142 0.0172 -0.5919 -13.9068 10.0296 3.8772 -0.0142 0.0172 -0.5919 -0.1284 154.6900 -3.9689 0.0471 165.7238 -24.1089 0.0123 -6.0873 -24.5077 -0.1008 -7055.7774 -2324.7292 -152.8160 -0.8783 2.0178 -1.4425 143.4270 1.6768 145.6340 -1951.4509 -1120.1111 -421.9253 113.5284 0.8349 -0.3675 0 -851.3406808 8.147E-9 6.942E-5 -10.3393579,7.4567785,2.8825794,-0.0105848,0.0127509,-0.4400763 C01 [X(C14H7N3O2)] -0.0005131 2.8305556 -0.3628051 @ 0.000001116 -0.000129422 0.000003912 0.000092529 -0.000071745 0.000090491 0.000000798 0.000020752 0.000011895 0.000003990 0.000040593 -0.000016670 0.000087288 -0.000014406 0.000055912 0.000061136 0.000079527 -0.000014729 -0.000059987 0.000081587 -0.000010162 0.000058414 -0.000060517 0.000006127 -0.000058749 -0.000060701 0.000000226 -0.000179648 -0.000058845 0.000007116 0.000184257 -0.000064734 0.000017518 -0.000098994 -0.000025165 0.000007705 0.000101219 -0.000024069 0.000001975 0.000195477 -0.000080665 0.000010771 -0.000178158 -0.000057102 0.000027177 0.000006647 0.000121274 -0.000014044 -0.000014269 0.000126496 -0.000014752 -0.000048202 0.000112241 -0.000003047 -0.000153515 0.000085436 -0.000178989 0.000000051 -0.000004951 0.000003847 0.000027439 0.000015464 -0.000005721 -0.000027921 0.000015376 -0.000004330 0.000012946 -0.000000790 0.000004304 -0.000013449 -0.000000311 0.000003619 -0.000002555 -0.000022468 0.000004026 0.000002140 -0.000022857 0.000005823 242.1686999999999 AuxInfo=1/0/N:16,17,12,13,10,11,18,19,14,15,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:26O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;;;;s6;s3s6;s3s7;s6;s7;s8;s9;s4s10;s5s11;s12s14;s13s15;s1s4;s2s5;s3;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000239150 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H7N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:16,17,12,13,10,11,18,19,14,15,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:26O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;;;;s6;s3s6;s3s7;s6;s7;s8;s9;s4s10;s5s11;s12s14;s13s15;s1s4;s2s5;s3;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22317.inp" -scrdir="/scratch/" chk=000239150-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 000239150 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000214 0.000069 0.007663 0.002541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.579070e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.0781233303 204 484 204 64 64 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 26 26 26 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 0 242.1686999999999 AuxInfo=1/0/N:16,17,12,13,10,11,18,19,14,15,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:26O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;;;;s6;s3s6;s3s7;s6;s7;s8;s9;s4s10;s5s11;s12s14;s13s15;s1s4;s2s5;s3;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.002779 0.000000 7.871226 7.870713 0.000000 2.434259 9.347225 5.588592 0.000000 9.348873 2.434374 5.588593 8.143749 0.000000 5.777685 6.925714 2.306548 3.722831 5.073732 0.000000 6.926782 5.776887 2.306547 5.073723 3.722838 1.459182 0.000000 6.527336 8.094968 1.403963 4.202667 6.027641 1.439111 2.327293 0.000000 8.095828 6.526939 1.403963 6.027636 4.202667 2.327295 1.439110 2.292558 0.000000 4.372281 7.285822 3.634666 2.451582 5.803043 1.410676 2.635710 2.465371 3.723716 0.000000 7.287217 4.371436 3.634665 5.803030 2.451593 2.635709 1.410676 3.723713 2.465370 3.397078 0.000000 6.154890 9.385031 2.549535 3.721866 7.397747 2.488018 3.676142 1.410242 3.673605 2.880177 5.034452 0.000000 9.386014 6.154942 2.549537 7.397742 3.721857 3.676144 2.488018 3.673606 1.410242 5.034454 2.880175 5.019109 0.000000 3.759177 8.690823 4.190737 1.398129 7.207880 2.432752 3.857066 2.805428 4.684616 1.417818 4.781906 2.467562 6.074847 0.000000 8.692256 3.758974 4.190737 7.207867 1.398130 3.857066 2.432752 4.684614 2.805427 4.781906 1.417818 6.074845 2.467559 6.139516 0.000000 4.845978 9.634269 3.769528 2.423566 7.895061 2.826613 4.255094 2.415014 4.661109 2.475053 5.447646 1.406846 6.064261 1.427932 6.678509 0.000000 9.635513 4.846228 3.769531 7.895053 2.423554 4.255097 2.826615 4.661110 2.415016 5.447648 2.475053 6.064262 1.406846 6.678511 1.427930 6.932714 0.000000 1.220879 9.540648 6.692738 1.216848 8.624863 4.669821 5.905137 5.332440 6.997083 3.289525 6.421333 4.934629 8.323727 2.546348 7.838894 3.637399 8.677338 0.000000 9.542400 1.220877 6.692726 8.624816 1.216860 5.905116 4.669805 6.997065 5.332430 6.421307 3.289508 8.323706 4.934626 7.838867 2.546344 8.677313 3.637400 8.952526 0.000000 8.680816 8.680456 1.017355 6.328970 6.328968 3.287455 3.287454 2.157676 2.157676 4.558957 4.558955 2.906927 2.906929 4.939842 4.939841 4.272937 4.272940 7.480068 7.480059 0.000000 4.020272 6.661706 4.497139 2.697177 5.500868 2.190607 2.986154 3.469466 4.302051 1.094995 3.284329 3.975015 5.474167 2.181538 4.699689 3.464325 5.618560 3.145249 5.929558 5.472427 0.000000 6.663297 4.018976 4.497140 5.500856 2.697190 2.986156 2.190610 4.302052 3.469466 3.284333 1.094995 5.474170 3.975013 4.699692 2.181535 5.618562 3.464323 5.929591 3.145220 5.472427 2.822371 0.000000 7.020358 10.287813 2.889732 4.597189 8.196519 3.487238 4.517937 2.192956 4.215722 3.974681 5.916658 1.094537 5.438617 3.459058 6.832345 2.174822 6.628037 5.812026 9.187030 2.858226 5.069461 6.454341 0.000000 10.288677 7.020623 2.889734 8.196516 4.597176 4.517939 3.487237 4.215723 2.192956 5.916659 3.974679 5.438617 1.094536 6.832346 3.459055 6.628036 2.174822 9.187048 5.812026 2.858229 6.454339 5.069458 5.654497 0.000000 4.851275 10.688970 4.703931 2.620615 8.985266 3.919911 5.348001 3.417109 5.698345 3.450724 6.536089 2.177461 7.089912 2.172921 7.772365 1.093883 8.004956 3.727472 9.751777 5.069742 4.346151 6.670020 2.515060 7.590407 0.000000 10.690263 4.851987 4.703934 8.985259 2.620597 5.348004 3.919913 5.698347 3.417111 6.536092 3.450725 7.089913 2.177462 7.772368 2.172921 8.004957 1.093883 9.751804 3.727483 5.069745 6.670018 4.346149 7.590408 2.515060 9.070437 0.000000 C14H7N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:16,17,12,13,10,11,18,19,14,15,6,7,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:26O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;;;;s6;s3s6;s3s7;s6;s7;s8;s9;s4s10;s5s11;s12s14;s13s15;s1s4;s2s5;s3;s10;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5456502 0.1954103 0.1438826 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= 8256 NPrTT= 43785 LenC2= 7062 LenP2D= 23677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.83D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -851.067555851981 -850.999981487927 0.067574364055 -851.154587665301 -0.154606177374 -850.679710606742 0.474877058560 -851.307017499284 -0.627306892542 -851.336636204582 -0.029618705299 -851.340586678806 -0.003950474223 -851.340728033301 -0.000141354495 -851.340731038008 -0.000003004707 -851.340733923268 -0.000002885260 -851.340709010831 0.000024912437 -851.340709022779 -0.000000011948 -851.340709078330 -0.000000055551 -851.340709189811 -0.000000111481 -851.340709211379 -0.000000021568 -851.340709212145 -0.000000000767 -851.340709212209 -0.000000000063 -851.340709212242 -0.000000000033 -851.340709212 18 8.472713850865e+02 -4.345768867082e+03 1.466078649453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939969. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.11D-14 1.23D-09 XBig12= 8.66D+02 1.92D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.11D-14 1.23D-09 XBig12= 3.15D+02 3.86D+00. 78 vectors produced by pass 2 Test12= 1.11D-14 1.23D-09 XBig12= 2.57D+00 1.87D-01. 78 vectors produced by pass 3 Test12= 1.11D-14 1.23D-09 XBig12= 1.95D-03 4.95D-03. 74 vectors produced by pass 4 Test12= 1.11D-14 1.23D-09 XBig12= 7.55D-07 1.13D-04. 21 vectors produced by pass 5 Test12= 1.11D-14 1.23D-09 XBig12= 1.56D-10 1.10D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.23D-09 XBig12= 1.10D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.26D-15 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.309 -0.012 235.694 -0.007 0.050 64.870 570.837 -0.052 570.698 -0.012 0.122 95.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1554.300S 2018-01-10T17:13:55.000+01:00 -18.81362 -18.81361 -14.06414 -14.04737 -14.04736 -10.04002 -10.04001 -9.97979 -9.97977 -9.96764 -9.96763 -9.93471 -9.93452 -9.93205 -9.93205 -9.93110 -9.93109 -9.92899 -9.92898 -1.01046 -1.01044 -0.92277 -0.89761 -0.89732 -0.79648 -0.79390 -0.73711 -0.72077 -0.70156 -0.68330 -0.63412 -0.62104 -0.58439 -0.55385 -0.54654 -0.51376 -0.50433 -0.48782 -0.45151 -0.43146 -0.43006 -0.42934 -0.42040 -0.41962 -0.41741 -0.41317 -0.40461 -0.40091 -0.39704 -0.39137 -0.38981 -0.36771 -0.34983 -0.33578 -0.33475 -0.33117 -0.29247 -0.28517 -0.26442 -0.26213 -0.26160 -0.23431 -0.21212 -0.19380 -0.08402 -0.06595 -0.04876 -0.02622 -0.02325 -0.02116 0.02686 0.03569 0.03590 0.04573 0.04896 0.08094 0.08259 0.09271 0.10227 0.11956 0.12204 0.12806 0.13185 0.14107 0.16465 0.16475 0.17980 0.18568 0.20178 0.21096 0.21771 0.22177 0.22837 0.23245 0.23319 0.25171 0.25281 0.25838 0.27218 0.27921 0.28066 0.29601 0.29637 0.30264 0.30994 0.31119 0.32640 0.33308 0.33586 0.34640 0.34913 0.34952 0.35501 0.35803 0.35856 0.36949 0.38397 0.38780 0.39521 0.40919 0.40955 0.41438 0.42583 0.43140 0.43468 0.46495 0.46686 0.47816 0.48242 0.51445 0.51591 0.53348 0.55857 0.57712 0.57913 0.58543 0.58645 0.59761 0.61273 0.62066 0.62504 0.62640 0.63688 0.64596 0.66750 0.68555 0.70470 0.71236 0.77406 0.77866 0.78014 0.78479 0.79616 0.80650 0.81566 0.83567 0.85212 0.87070 0.87878 0.89116 0.93274 0.94380 0.95476 0.96575 0.97175 1.02058 1.02648 1.06057 1.06172 1.09614 1.10436 1.10873 1.16896 1.17883 1.18641 1.19280 1.27358 1.31569 1.32804 1.36401 1.40740 1.42747 1.48998 1.58795 1.58906 22.23519 22.37023 22.37143 22.43218 22.50410 22.54805 22.55879 22.59344 22.62143 22.67515 22.68241 22.71718 22.74877 22.79687 31.47091 31.48314 31.51263 41.45416 41.45478 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 O O N N N C C C C C C C C C C C C C C H H H H H H H -0.161792 -0.161802 -0.466146 0.025276 0.025148 0.237725 0.237740 0.213359 0.213358 -0.525380 -0.525378 -0.333684 -0.333685 0.346706 0.346645 -0.388855 -0.388830 -0.086563 -0.086397 0.309942 0.252987 0.252991 0.242198 0.242196 0.256122 0.256120 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 O O N N N C C C C C C C C C C C C C C -0.161792 -0.161802 -0.156205 0.025276 0.025148 0.237725 0.237740 0.213359 0.213358 -0.272393 -0.272387 -0.091486 -0.091489 0.346706 0.346645 -0.132733 -0.132710 -0.086563 -0.086397 0.00000 1.01914313e-03 -2.85365926e+00 -2.93465057e-03 3.11309008e+02 -1.21723682e-02 2.35694042e+02 -7.08249840e-03 4.99147006e-02 6.48696756e+01 -0.0001 0.0003 0.0006 3.7245 4.4405 6.0420 38.3646 43.9946 55.8928 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 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 38.3645 43.9902 55.8915 68.2925 103.8598 138.5851 162.3078 225.4161 251.1276 323.6211 344.2162 363.0170 379.2774 413.4664 417.2290 422.6870 445.4466 475.4261 475.5814 501.5575 516.7971 526.0210 535.5304 544.9212 590.0492 632.8881 639.0055 696.6874 716.6756 739.4656 763.8455 816.6852 817.7228 820.2594 842.7603 889.0427 896.1203 905.6031 948.9518 948.9592 1016.0022 1072.5733 1092.9343 1130.1636 1131.5431 1211.6785 1227.2321 1250.3424 1273.4093 1288.8072 1315.4686 1381.3794 1404.0399 1412.0035 1437.0336 1450.4403 1482.4911 1506.6510 1512.3535 1589.8732 1591.8508 1621.5831 1644.9816 2322.9670 2330.9439 3145.7183 3146.2063 3150.5069 3152.2338 3173.9730 3174.1144 3610.9253 14.6926 8.8699 11.3595 6.0083 6.9514 6.3036 8.4748 6.8978 5.2496 9.7408 9.1303 6.3479 9.0962 6.6751 6.3834 2.9964 2.8499 12.4033 12.0491 1.1616 8.1490 10.5593 4.4651 8.2047 3.1346 3.8379 6.9175 6.8576 8.0424 4.4195 3.5611 5.5712 1.4903 1.4705 4.8247 1.4546 1.6968 5.7552 1.3503 1.3471 2.6074 2.5726 4.1096 1.4921 1.3387 2.7246 1.3120 2.2737 1.4237 3.3120 2.0809 6.4660 4.0298 2.5327 6.3489 4.0193 4.9013 9.4053 6.3510 7.1258 5.9541 7.3667 7.9616 12.7160 12.7167 1.0894 1.0897 1.0929 1.0930 1.0966 1.0966 1.0804 0.0127 0.0101 0.0209 0.0165 0.0442 0.0713 0.1315 0.2065 0.1951 0.6011 0.6374 0.4929 0.7709 0.6723 0.6547 0.3154 0.3332 1.6518 1.6057 0.1722 1.2823 1.7214 0.7545 1.4354 0.6430 0.9057 1.6642 1.9611 2.4338 1.4238 1.2242 2.1893 0.5871 0.5829 2.0190 0.6774 0.8028 2.7809 0.7164 0.7147 1.5858 1.7437 2.8923 1.1229 1.0099 2.3568 1.1642 2.0943 1.3602 3.2413 2.1216 7.2697 4.6805 2.9751 7.7247 4.9819 6.3467 12.5791 8.5585 10.6123 8.8894 11.4131 12.6933 40.4285 40.7087 6.3514 6.3551 6.3913 6.3987 6.5086 6.5092 8.2997 0.0127 0.0000 1.3052 0.3479 1.2472 0.0000 1.7126 0.2127 0.0000 0.6890 6.9544 0.0000 0.6229 2.5569 16.4867 5.6333 0.0000 24.0638 0.1031 97.7326 29.8665 4.5850 0.8024 2.3361 32.1378 0.0004 0.4815 1.6547 57.3779 0.0005 0.0000 0.4482 0.0001 109.2537 0.1359 53.4871 0.0001 7.9707 0.2544 0.0262 5.0981 32.5023 70.3934 39.4417 1.3374 0.1429 11.1273 48.3953 7.9999 0.0937 115.5493 6.3815 44.3793 42.4374 56.0690 24.3781 15.0330 0.2292 124.8603 37.9482 26.3340 6.7046 0.0217 1128.9930 1817.8757 0.0003 18.4488 0.8038 6.3785 11.7305 3.3881 73.3555 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.56 0.21 0.00 -0.56 0.21 0.00 0.00 -0.06 0.00 0.03 -0.01 0.00 -0.03 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.02 -0.06 0.00 -0.02 -0.06 0.00 -0.01 -0.05 0.00 0.01 -0.05 0.00 0.02 -0.04 0.00 -0.02 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.31 0.10 0.00 -0.31 0.10 0.00 0.00 -0.06 0.00 0.03 -0.06 0.00 -0.03 -0.06 0.00 -0.02 -0.04 0.00 0.02 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 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