Gaussian 09 GINC-KIMIK2022 CBGUSER 000289071 EM64L-G09RevD.01 13-Apr-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 156.09779999999995 0 1 AuxInfo=1/0/N:8,9,6,11,5,7,10,12,4,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s3s7;s4s7;s2s3s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28726.inp" -scrdir="/scratch/" chk=000289071.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 000289071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 10 12 10 12 23 11 12 24 6 8 9 13 7 14 15 10 11 16 17 18 19 20 21 22 1.2117 1.2147 1.4429 1.4111 1.0307 1.4039 1.4266 1.0218 1.5493 1.5308 1.533 1.1213 1.498 1.1081 1.1149 1.4728 1.3575 1.0953 1.0944 1.0992 1.0939 1.0948 1.0967 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 12 6 6 6 8 8 9 5 5 5 7 7 14 6 6 10 5 5 5 16 16 17 5 5 5 19 19 20 1 1 3 4 4 7 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 23 23 12 24 24 8 9 13 9 13 13 7 14 15 14 15 15 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 3 7 7 7 22 22 3 4 4 125.0082 117.9994 116.9918 122.2207 120.4334 117.3458 111.424 111.7202 106.4632 110.9735 108.0803 107.9454 113.9037 109.467 108.3554 110.3223 109.0328 105.3907 116.4675 122.4962 121.0343 111.9475 111.47 111.3611 107.4059 106.7157 107.6847 111.7762 111.7366 110.7938 108.1159 107.3422 106.8398 116.6578 128.5589 114.7817 121.5632 115.9199 122.5169 123.8674 120.7483 115.3843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 23 23 10 10 23 23 12 12 24 24 11 11 24 24 8 8 8 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 8 8 8 13 13 13 5 5 14 14 15 15 6 6 11 11 6 6 10 10 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 1 7 1 7 2 4 2 4 7 22 7 22 2 3 2 3 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 1 3 1 3 4 22 4 22 -178.9157 0.6745 0.7679 -179.642 179.9819 0.0558 0.2955 -179.6306 0.4993 -179.4608 -179.6253 0.4147 179.3995 -0.6719 -0.4796 179.449 55.5641 179.5909 -65.9616 -69.1998 54.827 169.2745 173.1833 -62.7899 51.6576 -72.8832 166.7824 46.4951 52.2979 -68.0365 171.6762 170.479 50.1446 -70.1427 -55.5882 65.7263 -175.2613 179.3973 -59.2881 59.7242 61.1345 -177.551 -58.5386 -93.6 85.8973 142.8356 -37.6671 27.5493 -152.9534 -1.8225 178.6459 178.6724 -0.8592 -179.1552 0.8022 0.3196 -179.7231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4426 LenP2D= 15611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.66D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00318 0.00339 0.00805 0.01196 0.01325 0.01414 0.01448 0.01517 0.01798 0.02138 0.02411 0.03454 0.03827 0.04415 0.04871 0.04962 0.05401 0.05411 0.05483 0.05556 0.05583 0.09807 0.13122 0.15531 0.15932 0.16000 0.16000 0.16000 0.16002 0.16015 0.16037 0.16062 0.17139 0.17440 0.20066 0.22327 0.22914 0.23970 0.24950 0.25034 0.26531 0.29172 0.29283 0.29695 0.31419 0.32073 0.32620 0.33183 0.33353 0.33828 0.34037 0.34091 0.34237 0.34305 0.34351 0.34445 0.35127 0.39571 0.42128 0.42859 0.43792 0.44133 0.51656 0.80512 0.96347 RFO step: Lambda=-1.36578219D-06. 1 2 3 0.00120954 0.00000178 0.00000000 0.00000250 0.00000201 0.00000201 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 2.39117 2.38078 2.70088 2.64993 1.93727 2.63565 2.66213 1.92990 2.96041 2.92205 2.92291 2.09852 2.86284 2.09338 2.08956 2.79054 2.60260 2.09091 2.08977 2.08592 2.09220 2.09144 2.08920 2.06626 2.23393 2.02659 2.02259 2.15829 2.11482 2.01005 1.96029 1.95846 1.83815 1.93703 1.88428 1.87957 2.01426 1.89006 1.88699 1.91436 1.87563 1.87804 2.07051 2.15209 2.06042 1.93621 1.93002 1.94439 1.87805 1.87631 1.89660 1.94781 1.93908 1.92996 1.89032 1.88163 1.87233 2.08613 2.19320 2.00379 2.14324 2.01767 2.12227 2.16985 2.14690 1.96644 -3.11554 0.01456 0.01249 -3.14059 -3.14105 0.00009 0.01407 -3.12796 -0.00690 3.12899 -3.14051 -0.00462 3.13630 -0.00485 -0.01284 3.12920 0.99727 -3.13301 -1.10293 -1.19930 0.95361 2.98368 3.04387 -1.08640 0.94367 -1.19198 3.00882 0.89767 1.01619 -1.06620 3.10584 3.07230 0.98991 -1.12123 -0.96161 1.15010 -3.05603 3.11240 -1.05907 1.01798 1.05343 -3.11804 -1.04100 -1.66335 1.49830 2.47981 -0.64172 0.44304 -2.67849 -0.01807 3.13583 3.10452 -0.02477 -3.13921 0.00841 0.02233 -3.11322 -0.00001 -0.00032 -0.00001 0.00015 -0.00004 0.00015 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 0.00004 -0.00001 0.00015 -0.00011 0.00003 0.00005 0.00005 0.00003 0.00003 0.00005 -0.00003 0.00002 0.00006 -0.00009 0.00007 -0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00005 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00012 -0.00009 -0.00003 -0.00005 -0.00004 0.00009 0.00000 0.00007 -0.00006 -0.00012 0.00003 -0.00012 0.00003 -0.00011 0.00005 -0.00011 0.00005 0.00004 0.00005 0.00001 0.00002 0.00007 -0.00009 0.00009 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00009 -0.00007 0.00008 -0.00008 0.00003 0.00003 0.00005 0.00005 -0.00022 0.00027 0.00069 -0.00026 0.00013 -0.00056 0.00007 0.00010 -0.00018 0.00027 0.00023 -0.00025 0.00026 0.00011 -0.00015 0.00015 0.00023 0.00027 0.00025 0.00014 0.00027 0.00025 0.00023 -0.00002 0.00081 -0.00059 -0.00021 0.00014 0.00003 -0.00017 0.00020 -0.00009 -0.00002 -0.00008 0.00011 -0.00012 -0.00014 -0.00010 0.00033 -0.00020 -0.00024 0.00040 0.00036 -0.00026 -0.00012 -0.00032 -0.00011 -0.00002 0.00003 0.00032 0.00013 -0.00004 -0.00023 0.00006 0.00005 0.00007 0.00011 -0.00015 0.00082 -0.00069 0.00038 -0.00024 -0.00014 0.00017 0.00035 -0.00056 -0.00118 0.00054 -0.00127 0.00045 -0.00121 0.00062 -0.00112 0.00071 0.00038 0.00053 0.00023 0.00038 0.00070 -0.00111 0.00084 -0.00096 -0.00098 -0.00142 -0.00083 -0.00096 -0.00140 -0.00080 -0.00076 -0.00119 -0.00060 -0.00233 -0.00209 -0.00216 -0.00236 -0.00212 -0.00219 -0.00249 -0.00224 -0.00231 -0.00134 -0.00147 -0.00145 -0.00147 -0.00160 -0.00157 -0.00149 -0.00162 -0.00159 -0.00026 0.00046 0.00012 0.00085 -0.00011 0.00061 0.00124 -0.00059 0.00055 -0.00128 0.00019 0.00004 0.00091 0.00075 -0.00009 -0.00087 -0.00032 0.00073 -0.00029 0.00110 0.00014 -0.00020 -0.00009 -0.00045 -0.00028 0.00027 -0.00037 0.00004 0.00017 0.00019 -0.00057 -0.00023 -0.00022 -0.00001 -0.00027 -0.00023 -0.00015 -0.00004 -0.00081 0.00114 -0.00033 0.00014 -0.00013 -0.00001 -0.00055 -0.00008 -0.00009 0.00022 0.00004 0.00050 0.00006 0.00003 -0.00043 0.00060 0.00059 -0.00096 -0.00085 0.00031 0.00055 0.00073 0.00031 0.00008 -0.00003 -0.00063 -0.00052 0.00012 0.00045 -0.00003 -0.00012 -0.00025 -0.00021 0.00080 -0.00123 0.00047 -0.00075 0.00003 0.00071 -0.00012 -0.00025 0.00037 -0.00384 0.00002 -0.00390 -0.00005 -0.00342 0.00146 -0.00336 0.00151 0.00201 0.00177 0.00081 0.00057 0.00236 -0.00243 0.00350 -0.00130 0.00112 0.00198 0.00064 0.00133 0.00219 0.00084 0.00083 0.00169 0.00034 0.00163 0.00099 0.00138 0.00127 0.00063 0.00102 0.00202 0.00138 0.00177 0.00296 0.00321 0.00322 0.00358 0.00382 0.00383 0.00311 0.00335 0.00336 0.00004 -0.00088 -0.00053 -0.00144 -0.00004 -0.00096 0.00261 -0.00154 0.00348 -0.00067 0.00061 0.00086 -0.00029 -0.00003 -0.00031 -0.00061 0.00037 0.00047 -0.00016 0.00054 0.00021 -0.00010 -0.00027 -0.00017 -0.00005 0.00002 -0.00011 0.00015 0.00002 0.00034 -0.00034 0.00004 0.00003 0.00013 0.00000 0.00002 0.00008 -0.00006 0.00000 0.00055 -0.00054 0.00028 -0.00010 -0.00017 -0.00035 -0.00017 -0.00012 0.00014 0.00015 0.00038 -0.00008 -0.00006 -0.00011 0.00040 0.00035 -0.00056 -0.00049 0.00006 0.00043 0.00041 0.00020 0.00006 0.00000 -0.00031 -0.00039 0.00008 0.00023 0.00003 -0.00008 -0.00017 -0.00011 0.00065 -0.00040 -0.00021 -0.00037 -0.00021 0.00057 0.00006 0.00011 -0.00018 -0.00502 0.00056 -0.00517 0.00040 -0.00463 0.00207 -0.00448 0.00222 0.00239 0.00230 0.00104 0.00095 0.00306 -0.00354 0.00434 -0.00226 0.00014 0.00056 -0.00019 0.00037 0.00079 0.00004 0.00007 0.00049 -0.00025 -0.00071 -0.00110 -0.00078 -0.00110 -0.00149 -0.00117 -0.00046 -0.00086 -0.00054 0.00162 0.00174 0.00177 0.00211 0.00223 0.00226 0.00162 0.00173 0.00177 -0.00023 -0.00042 -0.00041 -0.00060 -0.00015 -0.00035 0.00385 -0.00213 0.00403 -0.00195 0.00080 0.00090 0.00062 0.00072 2.39087 2.38018 2.70126 2.65041 1.93711 2.63619 2.66235 1.92980 2.96014 2.92187 2.92286 2.09854 2.86273 2.09353 2.08958 2.79088 2.60226 2.09095 2.08980 2.08606 2.09220 2.09146 2.08928 2.06620 2.23393 2.02713 2.02205 2.15857 2.11472 2.00987 1.95993 1.95829 1.83804 1.93717 1.88444 1.87995 2.01418 1.88999 1.88689 1.91476 1.87598 1.87749 2.07002 2.15215 2.06085 1.93662 1.93022 1.94445 1.87804 1.87600 1.89621 1.94788 1.93931 1.92999 1.89025 1.88145 1.87222 2.08678 2.19281 2.00358 2.14287 2.01746 2.12284 2.16991 2.14701 1.96625 -3.12056 0.01512 0.00731 -3.14019 3.13750 0.00217 0.00959 -3.12574 -0.00451 3.13130 -3.13947 -0.00367 3.13936 -0.00839 -0.00849 3.12694 0.99741 -3.13245 -1.10312 -1.19893 0.95440 2.98373 3.04394 -1.08591 0.94341 -1.19269 3.00771 0.89689 1.01509 -1.06769 3.10467 3.07183 0.98905 -1.12177 -0.95998 1.15184 -3.05426 3.11452 -1.05684 1.02024 1.05505 -3.11631 -1.03923 -1.66358 1.49788 2.47940 -0.64232 0.44288 -2.67884 -0.01422 3.13370 3.10855 -0.02672 -3.13841 0.00932 0.02295 -3.11250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000057 0.005270 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.571021e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 10 12 10 12 23 11 12 24 6 8 9 13 7 14 15 10 11 16 17 18 19 20 21 22 1.2654 1.2599 1.4292 1.4023 1.0252 1.3947 1.4087 1.0213 1.5666 1.5463 1.5467 1.1105 1.515 1.1078 1.1057 1.4767 1.3772 1.1065 1.1059 1.1038 1.1071 1.1067 1.1056 1.0934 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 10 10 12 11 11 12 6 6 6 8 8 9 5 5 5 7 7 14 6 6 10 5 5 5 16 16 17 5 5 5 19 19 20 1 1 3 4 4 7 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 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0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 23 23 10 10 23 23 12 12 24 24 11 11 24 24 8 8 8 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 8 8 8 13 13 13 5 5 14 14 15 15 6 6 11 11 6 6 10 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 1 7 1 7 2 4 2 4 7 22 7 22 2 3 2 3 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 1 3 1 3 4 22 4 -178.5075 0.8342 0.7155 -179.9428 180.0309 0.0054 0.8064 -179.2191 -0.3953 179.2781 -179.938 -0.2646 179.6969 -0.278 -0.7355 179.2897 57.1394 -179.508 -63.1933 -68.7148 54.6379 170.9525 174.401 -62.2464 54.0683 -68.2953 172.3925 51.433 58.2234 -61.0888 177.9517 176.0298 56.7176 -64.242 -55.096 65.8961 -175.0978 178.3276 -60.6803 58.3258 60.3572 -178.6508 -59.6447 -95.3032 85.8463 142.0825 -36.7679 25.3841 -153.4664 -1.0355 179.6695 177.8759 -1.4191 -179.8637 0.4821 1.2795 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:8,9,6,11,5,7,10,12,4,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s3s7;s4s7;s2s3s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.581131 0.000000 2.262465 2.318781 0.000000 4.058945 2.298317 2.398331 0.000000 3.676972 6.359212 4.649580 4.596169 0.000000 2.922554 5.586934 3.816170 3.800357 1.549339 0.000000 2.421159 4.089324 2.456104 2.410091 2.554488 1.498020 0.000000 3.249500 6.204300 4.371428 4.894908 1.530779 2.544865 3.012127 0.000000 4.852220 6.488007 5.246155 4.519528 1.532986 2.551163 3.152284 2.524529 0.000000 1.211676 3.646784 1.442854 2.852367 3.423435 2.525838 1.472803 3.262425 4.295300 0.000000 3.609272 3.577405 2.781373 1.403860 3.352121 2.504344 1.357460 3.948066 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0.04183 0.14439 -0.32513 -0.03633 0.30716 0.78709 -0.34864 -0.09779 -0.21358 0.32095 0.02849 0.80599 0.36391 0.06492 0.00357 0.00409 0.01460 -0.01947 -0.02887 -0.02679 0.01204 0.01511 -0.04602 -0.01932 -0.04904 0.01164 -0.00576 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 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 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 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 23 H 1S 2S 24 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 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 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 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 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|23 H 1S|2S|24 H 1S|2S 1.13242 0.85923 0.96966 0.83962 1.25904 1.10160 1.05691 0.40587 0.21500 0.36966 1.13243 0.85927 0.97128 0.82784 1.05643 1.29861 1.06238 0.21879 0.42910 0.36091 1.15924 0.83103 0.83310 0.73343 0.99524 0.97278 1.13400 0.14063 0.18014 0.44376 1.15915 0.83118 0.82773 0.72161 0.99420 0.98092 1.14528 0.11708 0.17751 0.42740 1.17436 0.81420 0.72855 0.53017 0.88274 0.85983 0.86080 0.13925 -0.00598 0.03511 1.17424 0.81417 0.71886 0.70120 0.84967 0.94295 0.89123 0.07468 0.25130 0.14914 1.17426 0.81407 0.74985 0.36805 0.91334 0.88584 0.83595 -0.08707 -0.15119 0.20143 1.17421 0.81431 0.72453 0.69505 0.92063 0.91059 0.89479 0.21373 0.19494 0.18441 1.17423 0.81430 0.72643 0.68323 0.92361 0.88109 0.91642 0.24229 0.14759 0.22164 1.17450 0.81391 0.79347 0.22202 0.82569 0.92240 0.76504 0.08127 0.12341 0.15314 1.17440 0.81409 0.75910 0.49399 0.81856 0.98431 0.78490 0.05269 0.17490 0.20500 1.17442 0.81442 0.79274 0.12785 0.87017 0.84970 0.80196 0.07524 0.20429 0.14181 0.51302 0.28067 0.51322 0.28252 0.50637 0.24503 0.51548 0.27642 0.51614 0.26712 0.51079 0.23423 0.51690 0.27308 0.51688 0.25744 0.51406 0.25964 0.51237 0.21833 0.47880 0.16365 0.48734 0.17062 1.9423 3.7637 -0.7067 4.2939 -81.4215 -69.1505 -72.7207 1.5123 2.5552 -3.2960 -6.9906 5.2804 1.7102 1.5123 2.5552 -3.2960 43.0852 28.5056 -4.6142 -33.8594 -8.4164 -16.5227 -4.6865 -2.3080 0.3189 2.0184 -2216.2616 -663.3430 -289.0575 -16.3380 50.7943 -47.6115 -28.7211 -17.7763 -4.0953 -387.7159 -377.5782 -159.7404 -9.8880 -14.4822 -7.9163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:8,9,6,11,5,7,10,12,4,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s3s7;s4s7;s2s3s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683326 0.000000 2.329464 2.354986 0.000000 4.092245 2.346376 2.339578 0.000000 3.759099 6.523034 4.733551 4.677209 0.000000 2.955818 5.696253 3.841133 3.838642 1.566580 0.000000 2.441400 4.181349 2.448369 2.433730 2.604972 1.514950 0.000000 3.384268 6.447251 4.545676 5.039378 1.546281 2.585496 3.107344 0.000000 4.945497 6.661807 5.327623 4.619457 1.546737 2.584292 3.216797 2.548787 0.000000 1.265354 3.694611 1.429247 2.830371 3.521466 2.572865 1.476692 3.426395 4.390574 0.000000 3.636357 3.625309 2.725501 1.394724 3.428518 2.546215 1.377235 4.069394 3.434699 2.447509 0.000000 3.656446 1.259857 1.402283 1.408741 5.302376 4.436487 2.921634 5.317175 5.524062 2.544935 2.471416 0.000000 4.396295 7.556345 5.675686 5.681618 1.110487 2.146285 3.498126 2.164073 2.160908 4.367680 4.373144 6.317965 0.000000 3.898526 6.164058 4.548646 4.098632 2.184191 1.107770 2.157040 3.524003 2.767374 3.411519 2.735303 4.928041 2.465340 0.000000 2.531940 6.114369 4.014577 4.532413 2.180401 1.105749 2.126804 2.834182 3.514679 2.616729 3.374281 4.875524 2.405666 1.786268 0.000000 3.205621 5.588890 3.869200 4.373962 2.199538 2.914518 2.869635 1.106463 2.794540 3.019104 3.642645 4.542309 3.095007 3.895992 3.319529 0.000000 4.416476 7.357538 5.558926 5.960758 2.194579 3.542148 4.159722 1.105856 2.811860 4.507650 5.005610 6.274484 2.484831 4.356352 3.797402 1.785301 0.000000 2.837537 6.628850 4.497219 5.441769 2.203465 2.787707 3.332111 1.103822 3.517563 3.281017 4.524057 5.507528 2.545555 3.805326 2.593348 1.782529 1.795202 0.000000 5.548136 7.046335 5.840894 4.824181 2.208852 2.817695 3.557632 3.522130 1.107147 4.915953 3.569549 5.908401 2.520708 2.543310 3.783012 3.825346 3.822246 4.381897 0.000000 4.840486 5.823517 4.764025 3.850084 2.202240 2.895655 2.968836 2.816932 1.106742 4.083574 2.874173 4.769507 3.095170 3.189293 3.911832 2.608450 3.188621 3.823162 1.794558 0.000000 5.716948 7.522955 6.207355 5.579131 2.194708 3.543220 4.232162 2.789577 1.105557 5.279026 4.475980 6.429862 2.499878 3.766315 4.346802 3.121635 2.598290 3.817285 1.787948 1.781540 0.000000 4.578826 4.457460 3.815563 2.111605 3.509824 2.802078 2.161096 4.450281 3.135471 3.462080 1.093419 3.416374 4.348544 2.615299 3.782565 4.157565 5.266144 5.055223 2.969961 2.638005 4.173932 0.000000 2.510616 2.562996 1.025157 3.265484 5.499230 4.655335 3.370791 5.104173 6.203018 2.093699 3.750599 2.067020 6.398932 5.427077 4.656401 4.413307 6.079359 4.895028 6.782214 5.656902 7.025459 4.840494 0.000000 5.112565 2.532845 3.255997 1.021259 5.419988 4.657195 3.354456 5.864289 5.118439 3.851466 2.112510 2.061834 6.415101 4.764421 5.430688 5.175756 6.717650 6.360460 5.203475 4.271402 6.038028 2.398459 4.097120 0.000000 1.6422344 0.5980729 0.5003849 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4419 LenP2D= 15524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.74D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -570.944339927240 -571.024948862169 -0.080608934928 -571.121185240097 -0.096236377929 -570.520191072453 0.600994167644 -571.276410086181 -0.756219013728 -571.309803535366 -0.033393449184 -571.313075032495 -0.003271497129 -571.313296757002 -0.000221724507 -571.313314871107 -0.000018114105 -571.313318840200 -0.000003969093 -571.313336942483 -0.000018102282 -571.313336789149 0.000000153334 -571.313337152096 -0.000000362947 -571.313337246098 -0.000000094003 -571.313337270652 -0.000000024553 -571.313337271577 -0.000000000925 -571.313337271619 -0.000000000042 -571.313337271628 -0.000000000009 -571.313337271634 -0.000000000006 -571.313337272 19 5.690708880822e+02 -2.770689833014e+03 9.116722803042e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.64177507e-01 1.48073431e+00 -2.78032909e-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 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.039464434 -0.066937708 -0.009558458 -0.063856967 0.001446138 0.021406131 0.004385643 0.022270685 -0.002837954 0.014480755 -0.010223636 -0.003433759 0.009894465 -0.000620613 -0.003947107 0.008297447 -0.004883117 -0.013464084 0.010799051 -0.013199783 -0.004170721 0.001845268 -0.007966554 0.000404112 0.003945477 0.000549803 0.002036980 -0.046588051 0.052451310 0.010942506 -0.018372437 0.012116590 0.004345874 0.046193663 0.001925790 -0.015862359 -0.006086829 0.001223850 0.001899602 0.000164298 0.001944951 0.001420348 -0.002472610 0.003293269 0.003921685 -0.005999721 0.003040779 0.003520524 0.005780588 0.001444767 0.004726745 0.000306382 -0.002959436 -0.001694112 0.001410552 0.005633495 -0.006478460 -0.006792172 0.000740581 0.003046616 0.004390021 0.000197656 0.004286134 -0.001104016 -0.002776384 -0.000268202 0.002988437 0.004922889 -0.001584576 -0.003073678 -0.003635322 0.001342536 0.066937708 0.016947494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.324616784655 -571.324687899700 -0.000071115044 -571.324645604783 0.000042294917 -571.324695209363 -0.000049604580 -571.324697115547 -0.000001906184 -571.324697263494 -0.000000147947 -571.324697275147 -0.000000011653 -571.324697275735 -0.000000000589 -571.324697275814 -0.000000000078 -571.324697275814 0.000000000000 -571.324697276 10 5.686096353365e+02 -2.752132187437e+03 9.026217461239e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.757329 -18.750971 -14.075828 -14.059206 -10.056699 -10.022703 -9.981347 -9.935990 -9.910097 -9.906852 -9.888362 -9.876827 -0.994405 -0.960537 -0.904569 -0.855441 -0.759365 -0.714950 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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 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 23 H 1S 2S 24 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 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 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 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 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|23 H 1S|2S|24 H 1S|2S 1.13252 0.85916 0.97358 0.86298 1.24543 1.07716 1.05119 0.42004 0.24111 0.38396 1.13253 0.85918 0.97510 0.85119 1.02101 1.29495 1.06274 0.23336 0.44207 0.37729 1.15921 0.83106 0.83299 0.72388 0.99512 0.98658 1.13249 0.12324 0.17452 0.43877 1.15913 0.83118 0.82939 0.71129 0.99699 0.99178 1.14234 0.09805 0.17446 0.42146 1.17439 0.81420 0.72795 0.54404 0.87997 0.85374 0.85740 0.13451 0.00408 0.04066 1.17426 0.81418 0.72024 0.69870 0.83825 0.94814 0.88825 0.07341 0.23153 0.14968 1.17432 0.81409 0.75120 0.38788 0.90804 0.87872 0.82076 -0.09075 -0.14933 0.20720 1.17425 0.81433 0.72417 0.69896 0.91537 0.90407 0.88622 0.20902 0.19147 0.17884 1.17427 0.81433 0.72494 0.69231 0.91727 0.87410 0.90928 0.23972 0.14850 0.21852 1.17455 0.81398 0.79090 0.25095 0.82183 0.90839 0.75652 0.09144 0.11209 0.16764 1.17440 0.81412 0.75986 0.49150 0.81714 0.98451 0.78485 0.05514 0.17628 0.20801 1.17445 0.81445 0.79274 0.13361 0.86540 0.84269 0.79779 0.06300 0.21864 0.14759 0.51694 0.27640 0.51275 0.28682 0.50852 0.24315 0.51094 0.28339 0.51143 0.28117 0.50927 0.24728 0.51173 0.28369 0.51191 0.26911 0.51051 0.26696 0.51364 0.21834 0.48172 0.15655 0.48746 0.16573 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 O O N N C C C C C C C C H H H H H H H H H H H H -0.247139 -0.249420 -0.397860 -0.356068 -0.030931 -0.536648 0.297872 -0.696697 -0.713238 0.111721 -0.265801 0.149631 0.206657 0.200434 0.248329 0.205673 0.207400 0.243441 0.204578 0.218987 0.222527 0.268018 0.361730 0.346805 0.00000 8.38947064e-01 1.60882364e+00 -2.95201626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1324 4.0892 -0.7503 4.6725 -82.4085 -70.1565 -72.8823 1.3187 2.6511 -3.3720 -7.2594 4.9926 2.2668 1.3187 2.6511 -3.3720 57.7583 31.2105 -3.7277 -31.8368 -8.8283 -16.8670 -3.0790 -1.6181 0.3258 2.1967 -2369.4575 -677.1351 -288.7586 -7.1619 43.5926 -48.7583 -31.6474 -28.6959 -6.6594 -405.0875 -394.8788 -161.4301 -9.7407 -17.8614 -6.3549 0 -571.3246973 8.423E-9 1.403E-4 -5.3971641,3.7118869,1.6852771,0.9804394,1.9710571,-2.5070123 C01 [X(C8H12N2O2)] 0.8389471 1.6088236 -0.2952016 @ 0.000126571 0.000052635 0.000169932 0.000246486 -0.000048121 -0.000271147 0.000184743 -0.000134992 -0.000047936 -0.000114498 -0.000082206 -0.000094570 0.000047660 0.000009343 0.000025032 -0.000065390 -0.000078526 0.000073162 0.000007318 0.000220949 0.000122924 -0.000017284 0.000110964 -0.000077596 -0.000025080 -0.000064683 -0.000038595 -0.000295436 -0.000238876 -0.000425450 0.000327078 -0.000023773 -0.000092058 -0.000346867 0.000248455 0.000621510 -0.000035910 -0.000013178 0.000003329 0.000027555 0.000007605 -0.000040793 0.000006806 0.000020941 -0.000012464 -0.000025980 -0.000023788 0.000021340 0.000034209 -0.000028013 0.000030158 -0.000009648 -0.000055130 0.000004246 0.000005820 0.000025928 -0.000020370 -0.000013486 0.000006161 0.000018219 0.000047677 0.000015948 0.000021807 -0.000063535 0.000006521 0.000013274 -0.000051902 0.000083735 -0.000004636 0.000003092 -0.000017896 0.000000680 156.09779999999995 AuxInfo=1/0/N:8,9,6,11,5,7,10,12,4,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s3s7;s4s7;s2s3s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000289071 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:8,9,6,11,5,7,10,12,4,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s3s7;s4s7;s2s3s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29173.inp" -scrdir="/scratch/" chk=000289071-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 000289071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000617 0.000148 0.009564 0.002954 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.727725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.5761251985 144 336 144 45 45 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 24 24 24 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 0 156.09779999999995 AuxInfo=1/0/N:8,9,6,11,5,7,10,12,4,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s3s7;s4s7;s2s3s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683326 0.000000 2.329464 2.354986 0.000000 4.092245 2.346376 2.339579 0.000000 3.759099 6.523034 4.733551 4.677209 0.000000 2.955818 5.696253 3.841133 3.838641 1.566580 0.000000 2.441399 4.181349 2.448369 2.433729 2.604972 1.514950 0.000000 3.384268 6.447251 4.545676 5.039378 1.546280 2.585496 3.107343 0.000000 4.945496 6.661807 5.327623 4.619457 1.546737 2.584292 3.216797 2.548787 0.000000 1.265354 3.694611 1.429246 2.830371 3.521467 2.572865 1.476692 3.426395 4.390575 0.000000 3.636357 3.625309 2.725501 1.394723 3.428518 2.546214 1.377235 4.069394 3.434700 2.447510 0.000000 3.656446 1.259857 1.402283 1.408741 5.302376 4.436487 2.921634 5.317174 5.524062 2.544934 2.471416 0.000000 4.396294 7.556345 5.675686 5.681617 1.110487 2.146285 3.498126 2.164073 2.160908 4.367681 4.373144 6.317964 0.000000 3.898525 6.164057 4.548646 4.098631 2.184191 1.107769 2.157040 3.524002 2.767375 3.411519 2.735303 4.928040 2.465339 0.000000 2.531940 6.114369 4.014577 4.532413 2.180402 1.105750 2.126804 2.834182 3.514680 2.616729 3.374281 4.875524 2.405666 1.786268 0.000000 3.205621 5.588890 3.869200 4.373962 2.199538 2.914517 2.869635 1.106463 2.794539 3.019105 3.642644 4.542309 3.095007 3.895991 3.319529 0.000000 4.416475 7.357538 5.558926 5.960758 2.194579 3.542147 4.159721 1.105856 2.811859 4.507650 5.005610 6.274483 2.484830 4.356351 3.797401 1.785300 0.000000 2.837537 6.628850 4.497220 5.441769 2.203465 2.787707 3.332111 1.103822 3.517562 3.281017 4.524057 5.507527 2.545554 3.805325 2.593347 1.782530 1.795202 0.000000 5.548135 7.046334 5.840893 4.824181 2.208852 2.817694 3.557632 3.522130 1.107146 4.915953 3.569548 5.908401 2.520708 2.543310 3.783012 3.825345 3.822245 4.381896 0.000000 4.840486 5.823517 4.764025 3.850084 2.202240 2.895655 2.968836 2.816932 1.106742 4.083575 2.874173 4.769507 3.095170 3.189292 3.911833 2.608450 3.188621 3.823162 1.794557 0.000000 5.716947 7.522954 6.207355 5.579130 2.194707 3.543220 4.232162 2.789576 1.105556 5.279026 4.475979 6.429861 2.499878 3.766314 4.346801 3.121635 2.598289 3.817284 1.787947 1.781539 0.000000 4.578826 4.457460 3.815563 2.111604 3.509823 2.802077 2.161096 4.450281 3.135472 3.462080 1.093419 3.416374 4.348544 2.615298 3.782566 4.157564 5.266144 5.055222 2.969960 2.638005 4.173931 0.000000 2.510616 2.562996 1.025156 3.265484 5.499230 4.655335 3.370791 5.104173 6.203018 2.093699 3.750598 2.067019 6.398932 5.427076 4.656401 4.413307 6.079359 4.895028 6.782213 5.656902 7.025458 4.840493 0.000000 5.112565 2.532845 3.255998 1.021260 5.419988 4.657195 3.354456 5.864289 5.118440 3.851466 2.112510 2.061835 6.415101 4.764421 5.430689 5.175756 6.717651 6.360460 5.203476 4.271402 6.038028 2.398460 4.097120 0.000000 C8H12N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:8,9,6,11,5,7,10,12,4,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s1s3s7;s4s7;s2s3s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6422345 0.5980729 0.5003849 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= 4656 NPrTT= 23724 LenC2= 4419 LenP2D= 15524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.74D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -570.952470242279 -571.008421670294 -0.055951428016 -571.112819905125 -0.104398234830 -570.403515539634 0.709304365490 -571.285423011604 -0.881907471970 -571.318564399899 -0.033141388295 -571.324089959704 -0.005525559805 -571.324637762642 -0.000547802938 -571.324681159650 -0.000043397008 -571.324687763301 -0.000006603651 -571.324710219802 -0.000022456501 -571.324710074421 0.000000145381 -571.324710379861 -0.000000305440 -571.324710484341 -0.000000104479 -571.324710514244 -0.000000029903 -571.324710516050 -0.000000001806 -571.324710516200 -0.000000000150 -571.324710516222 -0.000000000022 -571.324710516231 -0.000000000010 -571.324710516 19 5.686095765466e+02 -2.752132083986e+03 9.026216717250e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.23D+02 8.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 9.23D+01 2.00D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 3.97D-01 9.66D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 2.20D-04 1.95D-03. 44 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 3.87D-08 1.94D-05. 4 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 3.75D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 5.50D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.887 -9.373 110.665 11.203 1.776 71.761 237.536 -49.728 244.741 35.608 -2.161 115.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT901.500S 2018-04-13T22:07:50.000+02:00 -18.75733 -18.75098 -14.07583 -14.05921 -10.05670 -10.02270 -9.98134 -9.93598 -9.91010 -9.90685 -9.88836 -9.87683 -0.99441 -0.96054 -0.90457 -0.85544 -0.75936 -0.71495 -0.64820 -0.62018 -0.61531 -0.61181 -0.53927 -0.51812 -0.49103 -0.47996 -0.43756 -0.42623 -0.41515 -0.39062 -0.38742 -0.37800 -0.36258 -0.35977 -0.35435 -0.33523 -0.32977 -0.31910 -0.29367 -0.28847 -0.28434 -0.25045 -0.24655 -0.22078 -0.21633 -0.08450 -0.04259 0.02491 0.04663 0.07010 0.08307 0.09632 0.10598 0.10869 0.12385 0.12953 0.13396 0.14199 0.14628 0.15301 0.16773 0.17193 0.18695 0.19223 0.19347 0.19881 0.22290 0.22836 0.23889 0.24361 0.26144 0.27339 0.27917 0.28535 0.30065 0.31670 0.32335 0.32770 0.33290 0.33816 0.34064 0.35117 0.37002 0.39286 0.41501 0.41790 0.44736 0.46569 0.47380 0.47552 0.48794 0.49587 0.51420 0.53660 0.55261 0.56774 0.58244 0.61372 0.63185 0.65299 0.70235 0.74923 0.76550 0.78582 0.79825 0.80374 0.80870 0.84315 0.85258 0.85679 0.89554 0.92298 0.96352 0.98033 0.99877 1.01765 1.03658 1.06465 1.08844 1.11935 1.12626 1.14429 1.16211 1.18577 1.19413 1.26993 1.31860 1.34107 1.37396 1.40359 1.63343 1.73634 22.30572 22.38464 22.52213 22.53108 22.63231 22.63688 22.66509 22.68284 31.42010 31.45514 41.52342 41.56707 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 O O N N C C C C C C C C H H H H H H H H H H H H -0.247110 -0.249417 -0.397825 -0.356024 -0.030931 -0.536559 0.298033 -0.696755 -0.713314 0.111611 -0.265980 0.149578 0.206663 0.200405 0.248314 0.205686 0.207411 0.243454 0.204601 0.219011 0.222542 0.268061 0.361733 0.346811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.247110 -0.249417 -0.036091 -0.009213 0.175733 -0.087841 0.298033 -0.040203 -0.067160 0.111611 0.002080 0.149578 0.00000 -8.94162203e-01 -1.56017873e+00 -3.81408951e-01 1.34887149e+02 -9.37297613e+00 1.10664855e+02 1.12031730e+01 1.77600162e+00 7.17606328e+01 -3.4092 -0.0009 0.0003 0.0008 6.7617 14.6447 58.8302 69.2383 84.8706 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 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 58.6978 69.2099 84.6891 151.5951 167.9218 214.1833 237.0999 248.3736 315.4564 361.3423 371.4058 376.8738 412.3575 420.2513 519.5073 567.7646 583.3251 631.1080 698.7796 709.7317 745.8259 763.4650 791.8877 808.5548 873.9197 901.3402 920.7676 947.7235 957.2834 964.8147 1072.3879 1092.7857 1137.6694 1178.5962 1183.8878 1223.8464 1237.5904 1278.6978 1325.5822 1341.5519 1351.9895 1367.7672 1377.4007 1388.2819 1401.1071 1440.7447 1458.6260 1464.0031 1474.9231 1481.7438 1489.3593 1612.9310 1649.7824 1681.5517 2964.9942 2966.3656 2978.0889 2990.2548 3053.8541 3058.6580 3065.8633 3070.1488 3088.7332 3168.2847 3526.3172 3566.6956 3.3174 5.4432 2.9861 5.0834 8.3023 1.1749 2.7709 1.0469 4.2007 6.7767 1.9382 2.4417 3.0593 4.6475 7.1577 4.2839 3.9740 1.2277 2.5629 4.2815 4.9068 2.4838 3.3665 3.1356 1.6379 1.3981 1.2202 2.5362 2.0713 1.7024 2.0141 1.5655 2.9975 2.0578 2.1983 4.3235 1.1441 1.4456 1.5534 2.0786 1.4052 1.6467 1.2396 2.1446 1.2191 2.2426 1.1656 1.0469 1.0538 1.0506 1.0546 6.2830 6.2596 5.5936 1.0679 1.0479 1.0365 1.0645 1.1002 1.0995 1.0992 1.0983 1.0996 1.0943 1.0771 1.0786 0.0067 0.0154 0.0126 0.0688 0.1379 0.0318 0.0918 0.0380 0.2463 0.5213 0.1575 0.2043 0.3065 0.4836 1.1382 0.8136 0.7967 0.2881 0.7373 1.2707 1.6081 0.8530 1.2438 1.2078 0.7370 0.6692 0.6095 1.3421 1.1183 0.9337 1.3647 1.1014 2.2858 1.6842 1.8153 3.8154 1.0324 1.3926 1.6083 2.2041 1.5133 1.8150 1.3857 2.4353 1.4100 2.7427 1.4612 1.3220 1.3506 1.3590 1.3783 9.6305 10.0381 9.3188 5.5312 5.4325 5.4160 5.6079 6.0455 6.0603 6.0872 6.0995 6.1810 6.4722 7.8910 8.0841 1.6091 0.2670 1.5844 0.2589 4.3335 0.2925 1.6511 0.2053 2.1320 14.8473 2.7106 2.6501 10.2748 9.8909 7.4297 6.7454 13.4423 85.0438 5.3111 5.1149 16.8721 59.6761 91.9040 1.0062 1.7474 20.0776 2.2302 6.1772 1.7630 0.4640 1.1615 1.9362 20.1977 91.8038 6.7968 36.1262 2.1092 15.5860 6.3737 50.1408 1.3371 12.0190 14.8297 61.0888 15.9305 33.1774 9.4337 8.4684 0.6106 28.0420 14.5058 128.6294 202.2821 742.8696 28.8476 19.4111 29.6610 43.3164 4.0271 36.9451 20.9891 104.2149 23.8605 6.8286 54.2430 83.7945 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.04 0.15 0.01 -0.01 -0.02 -0.03 -0.03 0.08 0.04 -0.01 -0.11 0.00 0.00 -0.03 0.01 -0.05 -0.03 0.01 -0.03 -0.02 -0.12 0.17 -0.16 0.13 0.06 0.17 -0.03 -0.04 0.07 0.04 -0.02 -0.10 0.01 -0.02 -0.02 -0.01 -0.16 -0.09 0.02 -0.10 0.01 0.00 -0.08 -0.09 -0.12 0.33 -0.10 -0.14 0.19 -0.17 -0.20 0.14 -0.29 0.22 -0.07 0.26 0.15 0.23 0.23 0.12 0.08 0.16 0.07 -0.01 -0.17 -0.06 -0.03 0.14 0.07 0.00 -0.18 0.00 0.03 -0.13 -0.17 -0.05 0.27 -0.07 -0.01 0.04 -0.04 0.01 -0.12 0.09 -0.02 0.09 -0.05 0.03 -0.04 -0.02 0.03 -0.15 0.20 -0.02 0.08 0.21 -0.02 0.09 -0.03 0.02 -0.09 -0.02 0.03 -0.19 -0.10 -0.02 0.08 0.02 -0.05 0.21 -0.12 0.04 -0.03 -0.11 0.04 -0.01 0.28 0.01 -0.03 0.29 -0.07 0.19 0.11 -0.01 0.08 0.14 -0.03 0.11 0.28 0.01 -0.01 0.29 -0.06 0.19 -0.01 0.04 -0.25 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