Gaussian 09 GINC-KIMIK2072 CBGUSER 000271710 EM64L-G09RevD.01 15-Mar-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 237.60089999999985 0 1 AuxInfo=1/0/N:11,8,6,7,12,13,14,15,10,16,9,17,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33ClO1N2NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s9;s8;s10;s10;s12;s13;s1s14s15;s2s4s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24514.inp" -scrdir="/scratch/" chk=000271710.chk nprocshared=4 mem=3GB #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 000271710 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 4 9 17 31 17 32 33 7 8 18 19 9 20 21 11 22 23 10 12 13 24 25 26 14 27 15 28 16 29 16 30 1.7268 1.2086 1.374 1.3051 1.4405 1.0289 1.4227 1.008 1.016 1.5349 1.5347 1.1066 1.1093 1.5104 1.1111 1.1092 1.5263 1.1083 1.1075 1.4875 1.4052 1.4054 1.0965 1.0961 1.0964 1.3962 1.0905 1.3971 1.0928 1.3972 1.0895 1.3961 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 3 3 17 17 17 32 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 11 11 22 3 3 7 9 9 12 8 8 8 24 24 25 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 2 4 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 17 31 31 32 33 33 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 7 10 10 12 13 13 24 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 4 5 5 121.3066 115.2762 120.4277 118.8058 120.7505 114.8258 113.0111 111.3852 110.7217 109.6571 109.9529 109.8661 105.0698 111.5626 109.8236 110.8233 110.0536 110.1049 104.2294 111.5348 109.9102 110.1117 109.6631 109.7215 105.7356 127.5301 115.3286 117.1386 119.8126 120.1808 120.0065 111.7341 111.8525 111.1686 107.281 107.2311 107.3182 120.2161 120.1333 119.6488 120.1975 119.8408 119.956 118.7294 120.6751 120.5949 118.7259 120.5718 120.7011 118.8799 119.0014 122.1186 126.2718 121.5273 112.1963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 4 4 3 3 31 31 32 32 33 33 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 20 20 21 21 6 6 6 22 22 22 23 23 23 3 3 7 7 9 9 13 13 9 9 12 12 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 30 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 9 9 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 31 7 10 2 5 2 5 2 4 2 4 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 3 10 3 10 3 10 24 25 26 24 25 26 24 25 26 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 1 15 1 15 1 14 1 14 170.9495 17.401 -2.7096 176.6768 3.3691 -175.8535 157.3718 -21.8508 152.4908 -28.2445 11.5579 -169.1774 177.8821 -59.8159 54.8075 55.2005 177.5025 -67.8741 -60.2869 62.0151 176.6385 -179.8625 58.2897 -57.8012 -56.7405 -178.5883 65.3208 58.4276 -63.4201 -179.5111 -77.4475 103.1757 160.3829 -18.9939 46.0357 -133.3411 -60.1045 60.1881 -179.8628 61.886 -177.8214 -57.8723 177.6095 -62.0979 57.8512 134.1819 -45.6931 -46.3649 133.7602 179.361 -1.1216 -0.7639 178.7535 -179.2902 1.5834 0.8351 -178.2912 0.1459 179.8848 -179.3739 0.365 -0.2857 -179.898 178.8396 -0.7727 -179.6657 0.4151 0.5952 -179.324 179.7359 -0.345 -0.6523 179.2668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 171 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8329 LenP2D= 26643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.69D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00219 0.00307 0.00321 0.00418 0.00696 0.01246 0.01328 0.01400 0.01553 0.01747 0.01863 0.02043 0.02081 0.02115 0.02125 0.02133 0.02135 0.02136 0.02166 0.03420 0.03487 0.03516 0.04027 0.04774 0.04825 0.05237 0.05503 0.05553 0.05596 0.08322 0.08354 0.09396 0.12154 0.12220 0.12723 0.15717 0.15904 0.15988 0.16000 0.16001 0.16002 0.16025 0.16083 0.16106 0.16328 0.18735 0.21845 0.21901 0.22071 0.22203 0.22937 0.23657 0.24754 0.24947 0.25218 0.25589 0.26735 0.28486 0.29024 0.29549 0.29903 0.30250 0.32098 0.32689 0.32743 0.32782 0.32862 0.32979 0.33400 0.34079 0.34102 0.34264 0.34510 0.34714 0.34833 0.35104 0.35723 0.38180 0.39245 0.41761 0.42265 0.43030 0.43486 0.45091 0.45376 0.46068 0.46314 0.46586 0.47890 0.52673 0.71009 0.94345 RFO step: Lambda=-1.80461612D-07. 1 2 3 0.00184977 0.00000128 0.00000000 0.00000924 0.00000919 0.00000919 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.44926 2.37187 2.59756 2.50600 2.68614 1.94434 2.64017 1.92367 1.92141 2.94195 2.92017 2.09572 2.09327 2.88008 2.08703 2.09957 2.91721 2.09594 2.09771 2.81334 2.68789 2.69627 2.08984 2.09042 2.08847 2.66976 2.06852 2.65775 2.06683 2.65637 2.06677 2.66666 2.06701 2.09234 2.07675 2.11978 2.08651 2.17515 2.03196 2.07605 1.96546 1.91759 1.90382 1.91289 1.91128 1.84915 1.97128 1.90504 1.90247 1.91880 1.93347 1.82706 1.96631 1.90657 1.90996 1.91235 1.91187 1.85335 2.16755 2.01363 2.10140 2.12581 2.09608 2.06126 1.93734 1.93942 1.94403 1.87766 1.88114 1.88148 2.11664 2.10805 2.05848 2.11627 2.06470 2.10221 2.07407 2.10674 2.10238 2.07559 2.10568 2.10192 2.07945 2.08120 2.12253 2.17371 2.14889 1.96058 -3.11597 0.00726 -0.01116 -3.11522 -0.00283 3.14101 -3.12642 0.01741 -3.13457 0.00481 0.00073 3.14012 3.11196 -1.03114 0.95488 0.97438 3.11446 -1.18271 -1.04553 1.09456 3.08057 3.12873 0.99916 -1.02307 -1.01423 3.13939 1.11716 1.00727 -1.12230 3.13865 -1.54901 1.55327 2.60179 -0.57912 0.59087 -2.59004 -1.04406 1.04475 -3.14033 1.08225 -3.11213 -1.01403 3.10883 -1.08556 1.01255 3.05953 -0.07240 -0.04607 3.10518 -3.13709 -0.00025 -0.00496 3.13187 3.13846 -0.00189 0.00617 -3.13418 0.00067 3.14121 -3.13629 0.00424 -0.00304 3.13778 3.13728 -0.00508 -3.14049 0.00264 0.00216 -3.13789 -3.14152 -0.00147 0.00083 3.14088 -0.00007 -0.00010 -0.00007 -0.00007 0.00003 0.00001 -0.00005 -0.00001 -0.00002 0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00015 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00004 0.00006 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00004 -0.00005 0.00004 0.00003 0.00013 0.00003 0.00005 -0.00008 0.00001 0.00001 0.00002 -0.00004 0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00020 0.00002 0.00011 -0.00015 -0.00015 0.00000 -0.00004 0.00007 0.00004 -0.00005 -0.00002 -0.00004 0.00000 -0.00014 -0.00004 0.00013 0.00020 -0.00003 -0.00013 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00015 -0.00004 0.00021 0.00002 -0.00007 0.00005 0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00004 0.00009 0.00008 -0.00017 -0.00074 -0.00029 -0.00023 -0.00082 -0.00241 -0.00180 -0.00284 -0.00223 -0.00277 -0.00337 -0.00066 -0.00126 -0.00027 -0.00013 -0.00024 -0.00032 -0.00018 -0.00029 -0.00031 -0.00017 -0.00028 0.00004 0.00001 0.00001 0.00013 0.00010 0.00009 0.00009 0.00006 0.00006 -0.00001 0.00060 -0.00001 0.00059 0.00005 0.00065 0.00003 0.00006 0.00004 0.00006 0.00009 0.00007 0.00005 0.00007 0.00006 0.00047 0.00035 -0.00008 -0.00020 -0.00003 -0.00001 0.00009 0.00011 0.00002 0.00017 -0.00010 0.00005 -0.00004 -0.00003 -0.00006 -0.00005 0.00007 0.00017 -0.00009 0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00002 -0.00002 -0.00008 -0.00012 -0.00024 -0.00011 -0.00008 0.00001 0.00011 -0.00001 -0.00014 -0.00003 -0.00005 0.00024 -0.00006 0.00001 -0.00001 0.00003 -0.00008 -0.00003 0.00004 0.00000 0.00001 0.00003 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00004 0.00007 0.00003 -0.00008 0.00001 -0.00009 0.00008 0.00001 0.00004 -0.00006 0.00001 -0.00008 -0.00006 0.00002 0.00006 0.00004 -0.00018 0.00008 -0.00005 0.00005 -0.00013 0.00026 -0.00004 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00024 0.00022 0.00003 0.00006 0.00001 -0.00007 -0.00003 -0.00003 -0.00002 0.00001 0.00003 0.00003 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00008 -0.00005 -0.00003 0.00010 0.00000 -0.00009 0.00009 0.00006 -0.00015 -0.00013 0.00005 0.00009 0.00006 0.00011 -0.00029 -0.00063 0.00180 0.00151 0.00175 0.00146 0.00163 0.00192 0.00071 0.00100 -0.00049 -0.00049 -0.00016 -0.00047 -0.00047 -0.00014 -0.00045 -0.00044 -0.00011 0.00008 0.00009 0.00007 0.00000 0.00001 0.00000 0.00010 0.00011 0.00010 0.00069 0.00105 0.00067 0.00103 0.00039 0.00075 -0.00006 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 0.00011 0.00025 -0.00021 -0.00007 0.00009 0.00007 -0.00004 -0.00006 -0.00006 -0.00020 0.00007 -0.00008 0.00001 0.00002 0.00002 0.00003 -0.00006 -0.00018 0.00009 -0.00003 0.00011 0.00000 0.00010 -0.00001 -0.00008 0.00002 0.00004 0.00014 -0.00021 -0.00015 -0.00012 -0.00004 0.00015 0.00002 -0.00002 0.00000 -0.00001 0.00017 -0.00005 0.00002 0.00001 0.00000 -0.00008 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00006 0.00002 -0.00028 0.00004 0.00003 -0.00006 -0.00007 0.00011 -0.00004 0.00008 -0.00004 -0.00011 0.00000 0.00002 0.00004 -0.00032 0.00005 0.00008 0.00026 -0.00016 0.00013 -0.00004 0.00004 0.00003 0.00001 -0.00003 -0.00001 -0.00039 0.00018 0.00023 0.00008 -0.00005 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00006 -0.00006 0.00001 0.00008 0.00000 -0.00007 0.00009 0.00002 -0.00011 -0.00004 0.00012 -0.00008 -0.00068 -0.00018 -0.00052 -0.00144 -0.00061 -0.00029 -0.00110 -0.00078 -0.00114 -0.00146 0.00005 -0.00026 -0.00076 -0.00062 -0.00040 -0.00079 -0.00065 -0.00043 -0.00076 -0.00062 -0.00040 0.00012 0.00010 0.00008 0.00013 0.00011 0.00009 0.00019 0.00018 0.00015 0.00068 0.00164 0.00066 0.00162 0.00044 0.00140 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00058 0.00059 -0.00029 -0.00028 0.00005 0.00006 0.00004 0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00007 0.00001 0.00005 -0.00001 -0.00006 0.00000 -0.00004 0.00002 3.44905 2.37172 2.59744 2.50596 2.68629 1.94436 2.64015 1.92366 1.92141 2.94211 2.92011 2.09574 2.09328 2.88007 2.08695 2.09958 2.91722 2.09594 2.09772 2.81335 2.68785 2.69630 2.08984 2.09043 2.08848 2.66977 2.06852 2.65771 2.06682 2.65636 2.06679 2.66672 2.06704 2.09206 2.07678 2.11981 2.08645 2.17509 2.03207 2.07601 1.96554 1.91755 1.90371 1.91289 1.91130 1.84919 1.97096 1.90508 1.90255 1.91905 1.93331 1.82720 1.96628 1.90661 1.90999 1.91236 1.91185 1.85333 2.16716 2.01381 2.10163 2.12589 2.09602 2.06123 1.93735 1.93939 1.94401 1.87767 1.88114 1.88150 2.11665 2.10807 2.05845 2.11626 2.06471 2.10222 2.07412 2.10667 2.10239 2.07566 2.10568 2.10184 2.07954 2.08122 2.12242 2.17367 2.14901 1.96050 -3.11665 0.00708 -0.01168 -3.11666 -0.00344 3.14072 -3.12752 0.01664 -3.13572 0.00336 0.00078 3.13986 3.11120 -1.03176 0.95448 0.97359 3.11381 -1.18314 -1.04629 1.09394 3.08018 3.12885 0.99926 -1.02299 -1.01410 3.13950 1.11724 1.00746 -1.12213 3.13880 -1.54833 1.55491 2.60244 -0.57750 0.59131 -2.58863 -1.04408 1.04473 -3.14035 1.08226 -3.11211 -1.01401 3.10881 -1.08556 1.01254 3.06012 -0.07181 -0.04636 3.10490 -3.13703 -0.00019 -0.00492 3.13192 3.13842 -0.00192 0.00614 -3.13420 0.00064 3.14120 -3.13633 0.00423 -0.00304 3.13778 3.13728 -0.00510 -3.14042 0.00265 0.00221 -3.13791 -3.14158 -0.00147 0.00079 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000024 0.006964 0.001850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.477816e-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 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 4 9 17 31 17 32 33 7 8 18 19 9 20 21 11 22 23 10 12 13 24 25 26 14 27 15 28 16 29 16 30 1.8253 1.2551 1.3746 1.3261 1.4214 1.0289 1.3971 1.018 1.0168 1.5568 1.5453 1.109 1.1077 1.5241 1.1044 1.111 1.5437 1.1091 1.1101 1.4888 1.4224 1.4268 1.1059 1.1062 1.1052 1.4128 1.0946 1.4064 1.0937 1.4057 1.0937 1.4111 1.0938 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 3 3 17 17 17 32 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 11 11 22 3 3 7 9 9 12 8 8 8 24 24 25 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 2 4 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 17 31 31 32 33 33 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 7 10 10 12 13 13 24 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 4 5 5 119.8821 118.9888 121.4547 119.5482 124.6272 116.4229 118.9489 112.6124 109.8698 109.0809 109.6004 109.5083 105.9485 112.9459 109.1506 109.0037 109.9389 110.7797 104.6831 112.6615 109.2384 109.4326 109.5694 109.5423 106.1889 124.1915 115.3725 120.4011 121.8001 120.0964 118.1013 111.0013 111.1203 111.3844 107.5818 107.7815 107.8007 121.2745 120.7825 117.9425 121.2532 118.2988 120.448 118.8353 120.7072 120.4575 118.9224 120.6466 120.431 119.1435 119.2442 121.6123 124.5446 123.1221 112.3332 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 4 4 3 3 31 31 32 32 33 33 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 20 20 21 21 6 6 6 22 22 22 23 23 23 3 3 7 7 9 9 13 13 9 9 12 12 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 9 9 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 17 31 7 10 2 5 2 5 2 4 2 4 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 3 10 3 10 3 10 24 25 26 24 25 26 24 25 26 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 1 15 1 15 1 14 1 -178.5322 0.4161 -0.6392 -178.489 -0.1621 179.9664 -179.1308 0.9977 -179.5979 0.2757 0.0418 179.9154 178.3022 -59.0798 54.7104 55.8277 178.4456 -67.7641 -59.9044 62.7136 176.5038 179.2631 57.2476 -58.6176 -58.1109 179.8735 64.0083 57.7122 -64.3033 179.8315 -88.7516 88.9958 149.0714 -33.1812 33.8543 -148.3982 -59.82 59.8595 -179.9278 62.0084 -178.312 -58.0994 178.1227 -62.1978 58.0149 175.2984 -4.1485 -2.6396 177.9136 -179.7418 -0.0145 -0.2843 179.4429 179.8206 -0.1083 0.3535 -179.5753 0.0385 179.9779 -179.6962 0.2431 -0.1745 179.7817 179.7529 -0.291 -179.9368 0.1515 0.1236 -179.788 -179.996 -0.0844 0.0478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.60089999999985 AuxInfo=1/0/N:11,8,6,7,12,13,14,15,10,16,9,17,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33ClO1N2NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s9;s8;s10;s10;s12;s13;s1s14s15;s2s4s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.572427 0.000000 6.661230 2.755982 0.000000 8.029964 2.365503 1.373976 0.000000 10.205960 2.298530 3.622284 2.376464 0.000000 7.544288 5.487792 3.271245 3.429115 5.278737 0.000000 6.802806 5.114019 2.527150 2.939827 5.140969 1.534856 0.000000 8.626300 6.785883 4.662750 4.598836 6.178239 1.534652 2.535492 0.000000 5.989199 4.055299 1.305145 2.335553 4.702677 2.518158 1.510409 3.879072 0.000000 4.501753 4.881419 2.361619 3.659064 5.977635 3.497206 2.558077 4.811587 1.487521 0.000000 9.562790 7.509325 5.695029 5.535154 6.780623 2.530662 3.893973 1.526280 5.048446 5.934808 0.000000 3.988829 5.996825 3.523543 4.743137 7.035212 3.563797 3.049220 4.736304 2.503162 1.405223 5.677960 0.000000 3.990013 4.971295 2.905355 4.221183 6.393558 4.831732 3.721969 6.127391 2.507926 1.405366 7.307905 2.434121 0.000000 2.695270 7.000969 4.700071 5.998965 8.268325 4.917145 4.387968 5.995366 3.787235 2.428712 6.875754 1.396162 2.810746 0.000000 2.696051 6.142869 4.255423 5.594680 7.728554 5.905552 4.881887 7.150271 3.791134 2.429394 8.278931 2.810887 1.397069 2.444478 0.000000 1.726803 7.042957 4.968513 6.330614 8.549280 5.915568 5.124534 7.069937 4.262452 2.774971 8.068977 2.403473 2.403297 1.397183 1.396121 0.000000 8.828164 1.208607 2.377576 1.440460 1.422744 4.691841 4.363488 5.854865 3.594845 4.723424 6.605093 5.831314 5.052704 6.993151 6.356859 7.195612 0.000000 8.138029 4.790202 3.046185 2.886643 4.415026 1.106639 2.186873 2.176900 2.746437 3.927309 2.755222 4.185264 5.176459 5.557984 6.341975 6.476629 3.955138 0.000000 6.948943 5.851322 3.616684 4.065485 5.969115 1.109262 2.175246 2.177751 2.770679 3.329281 2.768228 3.005336 4.729664 4.264060 5.619923 5.406536 5.235917 1.758815 0.000000 6.335331 6.078210 3.378334 3.971284 6.212766 2.178785 1.111133 2.782042 2.160301 2.614086 4.198365 2.806162 3.725246 3.979508 4.676012 4.753679 5.395227 3.103324 2.525764 0.000000 7.637382 5.122616 2.806799 2.796709 4.781909 2.190129 1.109245 2.757389 2.159530 3.366928 4.186962 4.066566 4.299189 5.362073 5.541648 5.961001 4.214938 2.593015 3.103100 1.752414 0.000000 8.286359 7.546263 5.182427 5.319752 7.092769 2.177622 2.769915 1.108334 4.185324 4.858213 2.167109 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3.461491 9.119622 3.920754 2.177796 3.446920 1.093817 2.179753 6.690082 6.946570 6.329327 6.138736 6.820457 8.282047 8.769656 8.834617 9.294854 10.132260 5.014958 2.518239 4.346499 0.000000 8.694233 3.270042 2.103354 1.028899 2.491685 3.071432 2.516185 3.931541 2.586532 4.058986 5.024817 5.066612 4.808638 6.413131 6.204148 6.873365 2.126415 2.663217 3.964089 3.514298 1.964043 4.622407 3.572152 5.649267 4.822913 5.801953 5.030615 4.506245 7.242862 6.915727 0.000000 10.735234 3.263541 3.932850 2.560555 1.017960 5.079945 4.764024 5.644322 4.778766 6.193590 6.460729 7.305414 6.691589 8.616245 8.092989 8.940310 2.145805 4.409789 6.011056 5.727325 4.040282 6.464535 5.009706 7.245625 5.975919 7.083806 7.308418 6.123421 9.487808 8.637334 2.278756 0.000000 11.078182 2.539311 4.448242 3.265422 1.016767 6.393487 5.986603 7.184574 5.593187 6.828761 7.965404 8.110691 6.974377 9.297366 8.312352 9.365850 2.061557 5.647016 7.189135 6.967953 5.403495 8.009959 6.660951 8.650794 7.411224 8.674064 8.323921 6.177950 10.267724 8.649011 3.505597 1.752720 0.000000 0.4647913 0.1950719 0.1414996 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= 198 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8296 LenP2D= 26460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.93D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 198 198 198 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1164.96906604017 -1164.89496815518 0.074097884989 -1165.23998490099 -0.345016745811 -1165.19683077285 0.043154128147 -1165.34307554390 -0.146244771053 -1165.37681983392 -0.033744290022 -1165.37745888598 -0.000639052057 -1165.37796729586 -0.000508409883 -1165.37799988888 -0.000032593016 -1165.37800251903 -0.000002630153 -1165.37795466727 0.000047851760 -1165.37795476691 -0.000000099639 -1165.37795476577 0.000000001140 -1165.37795491564 -0.000000149874 -1165.37795493384 -0.000000018196 -1165.37795493438 -0.000000000542 -1165.37795493452 -0.000000000140 -1165.37795493451 0.000000000016 -1165.37795493 18 1.161353366716e+03 -5.199886409560e+03 1.641327522404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70360934e+00 1.77698566e+00 1.16462916e+00 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045309241 -0.006261344 -0.004659912 0.031485078 -0.046848630 -0.029906415 0.003016569 -0.012776922 0.001238922 -0.008736901 -0.002034492 -0.009760675 0.009248937 -0.001693987 0.003478087 -0.001442855 0.005131297 -0.000063827 0.001384351 -0.000967860 0.006385647 0.000338731 0.001343038 0.000471602 0.012557537 0.002356404 0.004653959 -0.014127945 -0.000226520 -0.000409760 -0.002384591 0.006490195 -0.000116080 -0.000503817 0.006177715 0.001292427 -0.003563251 -0.007948402 0.001740575 0.001460199 0.006703146 -0.003285907 -0.001088490 -0.006900133 0.002624367 -0.021048304 0.003520041 0.001850691 -0.038392824 0.045583070 0.030305321 -0.001953543 0.000068175 -0.000542806 -0.001204273 0.000747659 0.001120315 -0.001962581 -0.002194459 -0.003974952 -0.004169406 -0.000061910 -0.001122603 0.001030991 -0.000886483 -0.000240231 -0.000914294 -0.001468459 0.000456213 0.005007942 0.000616088 -0.003834364 -0.004939673 -0.003610191 -0.002663614 -0.002154577 0.005556387 0.001883335 -0.000100814 0.002451069 -0.000874162 -0.001619470 0.000500553 0.000019341 0.002547941 0.001503008 -0.001413501 0.002038908 -0.001867419 0.000800691 -0.003249317 -0.001003530 0.002507539 -0.002619525 0.011431932 0.008943856 0.000750026 -0.003429035 -0.006904080 0.046848630 0.011377926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1165.39773369464 -1165.39778363053 -0.000049935882 -1165.39800750997 -0.000223879449 -1165.39800209269 0.000005417281 -1165.39800813146 -0.000006038768 -1165.39800824611 -0.000000114651 -1165.39800829021 -0.000000044093 -1165.39800829438 -0.000000004175 -1165.39800829457 -0.000000000186 -1165.39800829460 -0.000000000036 -1165.39800829463 -0.000000000024 -1165.39800829 11 1.160618774428e+03 -5.170526819438e+03 1.627061515770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699509 -18.732674 -14.066908 -14.040481 -14.028215 -10.035949 -9.965458 -9.953075 -9.926670 -9.923029 -9.920372 -9.919393 -9.917162 -9.912926 -9.909148 -9.908784 -9.894319 -9.178531 -7.004201 -6.990652 -6.990238 -0.974333 -0.924750 -0.841239 -0.809063 -0.785800 -0.752578 -0.736926 -0.691091 -0.683529 -0.669685 -0.607509 -0.587614 -0.559841 -0.552323 -0.541037 -0.536027 -0.517893 -0.488227 -0.455749 -0.446972 -0.435001 -0.415109 -0.410026 -0.404830 -0.397305 -0.392312 -0.384207 -0.369300 -0.358959 -0.355207 -0.350493 -0.335254 -0.330019 -0.320511 -0.315420 -0.309494 -0.304645 -0.297988 -0.288682 -0.265362 -0.239589 -0.236713 -0.232448 -0.231959 -0.215204 -0.192052 -0.079701 -0.047024 -0.011071 -0.009024 0.010309 0.016383 0.058352 0.070073 0.086978 0.091930 0.096951 0.101522 0.112617 0.119301 0.129391 0.138190 0.140856 0.146773 0.149107 0.152309 0.157466 0.163993 0.166842 0.169532 0.180833 0.189300 0.198610 0.204077 0.219605 0.227770 0.233664 0.245328 0.257928 0.263975 0.267083 0.275066 0.283087 0.291038 0.293219 0.297404 0.305778 0.311525 0.317131 0.326891 0.330210 0.341505 0.348625 0.357262 0.359151 0.366853 0.380424 0.384976 0.388515 0.397888 0.399445 0.407442 0.414289 0.420838 0.428957 0.434026 0.444265 0.460836 0.463921 0.469407 0.481722 0.503935 0.507678 0.520060 0.532151 0.558488 0.564657 0.585045 0.595209 0.602017 0.617301 0.631494 0.653002 0.663932 0.667260 0.692897 0.703466 0.704383 0.734991 0.760783 0.787260 0.789527 0.802968 0.813675 0.851800 0.865973 0.875662 0.888838 0.920011 0.925419 0.941288 0.954189 0.971815 0.980236 1.002161 1.010042 1.022326 1.033740 1.049903 1.072177 1.089267 1.093465 1.104728 1.124138 1.136945 1.154950 1.176782 1.191900 1.227608 1.254745 1.296541 1.323836 1.357589 1.376437 1.467011 1.472301 1.546543 1.653884 5.878197 5.910264 5.913513 8.812280 22.314523 22.343448 22.483496 22.530610 22.565412 22.588287 22.608829 22.646390 22.653521 22.694080 22.699183 22.776415 31.416290 31.434134 31.550525 41.540062 217.713870 137.016896 29.117778 22.045784 22.045822 22.046643 15.961241 15.956520 15.954720 15.954216 15.956363 15.954480 15.954433 15.954542 15.958356 15.954154 15.958913 15.957633 21.398084 20.479170 20.497420 20.497551 2.224977 2.314080 2.105593 1.827927 2.024592 2.215147 1.433350 1.595116 1.717947 1.753438 1.686062 1.596095 1.530869 1.653390 1.595552 1.244009 1.481079 1.300303 1.602289 1.400594 0.978077 1.531749 1.234472 1.411682 1.322907 1.200451 1.225538 1.303581 1.119242 2.433950 1.161595 1.434692 1.478538 1.334469 1.404255 1.363161 1.319220 1.099333 1.655079 2.371720 1.679817 1.231228 2.015976 1.916232 2.401816 1.757478 1.757975 1.390583 2.489183 1.971287 1.726139 1.917212 1.320095 0.997729 1.268751 1.657608 1.500864 1.145764 1.236425 1.364964 1.539487 1.513854 1.185217 1.562872 1.394881 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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 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97457 1.01041 1.08724 0.92855 1.78267 1.80293 1.80197 0.22887 0.22733 0.22793 0.66763 0.92526 0.90729 0.58375 0.96571 0.97265 1.13253 0.85919 0.97759 0.83955 1.26345 1.05828 1.05866 0.42041 0.26164 0.37535 1.15986 0.83007 0.89812 0.78101 0.84148 1.13012 0.90202 -0.03325 0.20647 0.26758 1.15916 0.83118 0.83108 0.70393 0.91050 1.00226 1.18580 0.12945 0.18573 0.45801 1.15909 0.83139 0.82030 0.72236 0.95153 1.00368 1.19605 0.19481 0.23394 0.53693 1.17432 0.81424 0.72520 0.61745 0.91602 0.86132 0.87010 0.20750 0.06731 0.10513 1.17423 0.81416 0.71829 0.67556 0.91995 0.87370 0.88877 0.23833 0.11263 0.14712 1.17431 0.81429 0.72453 0.60567 0.90596 0.86271 0.88118 0.16423 0.07706 0.12272 1.17436 0.81397 0.75857 0.38941 0.89975 0.86107 0.80586 -0.08204 0.09581 0.19999 1.17437 0.81384 0.75376 0.47987 0.89612 0.91391 0.78870 -0.11541 -0.24665 0.19493 1.17426 0.81437 0.72464 0.68714 0.91756 0.89967 0.88442 0.22750 0.19307 0.16801 1.17437 0.81400 0.75006 0.56757 0.91204 0.92578 0.77783 0.03976 0.16624 0.25216 1.17438 0.81400 0.75448 0.56564 0.92947 0.92971 0.74957 0.08334 0.15309 0.20476 1.17437 0.81406 0.75109 0.52447 0.92595 0.91105 0.78343 0.08220 0.05680 0.21584 1.17438 0.81406 0.75193 0.53510 0.91365 0.92357 0.78046 -0.01412 0.11455 0.23168 1.17452 0.81397 0.75180 0.64223 0.75133 0.94648 0.83011 -0.04152 0.00089 0.23314 1.17451 0.81457 0.79901 0.09954 0.84721 0.85284 0.78581 0.10547 0.07887 0.14294 0.51323 0.28031 0.51294 0.26039 0.51304 0.24693 0.51412 0.28715 0.51382 0.28628 0.51404 0.29943 0.51033 0.27373 0.51062 0.27806 0.51087 0.26878 0.51782 0.25599 0.50850 0.19203 0.51218 0.23568 0.51146 0.23204 0.49622 0.23019 0.49422 0.20497 0.48688 0.16655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.062639 -0.246647 0.016509 -0.397108 -0.650079 -0.358585 -0.562733 -0.332646 0.083263 0.346562 -0.690620 -0.379804 -0.358434 -0.239243 -0.225248 -0.102934 0.299209 0.206456 0.226664 0.240031 0.198734 0.199905 0.186529 0.215936 0.211324 0.220346 0.226186 0.299468 0.252136 0.256497 0.273581 0.300807 0.346576 0.00000 -2.09936046e+00 2.19001453e+00 7.10894555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3360 5.5665 1.8069 7.9198 -95.0288 -114.6322 -111.5329 -2.9818 -4.0133 0.5612 12.0359 -7.5676 -4.4683 -2.9818 -4.0133 0.5612 -322.3736 32.3990 -2.8693 1.6495 -13.4684 21.3093 -35.7187 -3.0503 4.8591 9.4358 -5857.5032 -3014.4620 -290.6533 489.4989 48.7362 71.3215 29.3178 96.4749 33.2202 -1446.9119 -1136.2438 -543.5054 16.0299 8.5473 54.3724 0 -1165.3980083 5.485E-9 3.674E-5 8.9483623,-5.6262999,-3.3220624,-2.2168753,-2.983776,0.4172694 C01 [X(C12H16Cl1N3O1)] -2.0993605 2.1900145 0.7108946 @ -0.000072197 0.000003966 0.000009933 -0.000016761 0.000096377 0.000032238 -0.000040797 0.000018776 -0.000030639 0.000105297 0.000050626 0.000067662 0.000037341 -0.000001892 -0.000027587 -0.000016195 0.000060758 -0.000070417 0.000001593 -0.000004341 0.000132558 0.000007575 -0.000025321 0.000009962 -0.000022318 -0.000042022 -0.000089698 -0.000002792 0.000021089 0.000054351 -0.000001670 0.000011639 -0.000017265 0.000019497 -0.000007691 0.000001611 0.000017800 -0.000024917 -0.000012054 -0.000044804 -0.000026486 -0.000003256 -0.000072840 0.000013257 0.000008774 0.000140579 0.000008511 -0.000016932 -0.000057393 -0.000123699 -0.000023463 -0.000004791 -0.000008838 -0.000001318 0.000001920 -0.000005907 0.000005094 -0.000010916 -0.000008208 -0.000031193 -0.000008007 -0.000024305 -0.000024135 -0.000000416 0.000003257 -0.000001054 0.000000530 0.000001965 0.000002525 0.000004139 -0.000002508 -0.000001567 -0.000001529 -0.000006135 -0.000002628 0.000000062 0.000001755 0.000002392 0.000009942 -0.000000749 -0.000000839 0.000002628 0.000003409 0.000003399 0.000006174 0.000011022 -0.000001551 0.000009589 -0.000010380 -0.000000403 -0.000000895 0.000007453 0.000002569 0.000007097 -0.000005519 0.000007351 0.000002558 0.000015058 0.000015582 237.60089999999985 AuxInfo=1/0/N:11,8,6,7,12,13,14,15,10,16,9,17,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33ClO1N2NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s9;s8;s10;s10;s12;s13;s1s14s15;s2s4s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000271710 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.60089999999985 0 1 AuxInfo=1/0/N:11,8,6,7,12,13,14,15,10,16,9,17,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33ClO1N2NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s9;s8;s10;s10;s12;s13;s1s14s15;s2s4s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25336.inp" -scrdir="/scratch/" chk=000271710-Freq.chk nprocshared=4 mem=3GB #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 000271710 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000054 0.070165 0.018305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.510349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.4484958128 210 484 210 67 67 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.60089999999985 AuxInfo=1/0/N:11,8,6,7,12,13,14,15,10,16,9,17,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33ClO1N2NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s9;s8;s10;s10;s12;s13;s1s14s15;s2s4s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.798502 0.000000 6.805202 2.804409 0.000000 8.175023 2.370494 1.374569 0.000000 10.366827 2.333178 3.616625 2.341305 0.000000 7.584944 5.748593 3.385666 3.545175 5.407418 0.000000 7.050993 5.111804 2.520504 2.868279 4.984443 1.556811 0.000000 8.758495 6.967441 4.755946 4.665173 6.199825 1.545285 2.580995 0.000000 6.143075 4.129439 1.326119 2.337600 4.678132 2.568364 1.524071 3.942434 0.000000 4.654449 4.987498 2.380532 3.667658 5.981968 3.458223 2.614499 4.831354 1.488754 0.000000 9.534599 7.884621 5.861566 5.725715 7.042540 2.570830 3.960936 1.543720 5.139064 5.916734 0.000000 4.107974 6.388901 3.696051 4.873789 7.214659 3.628895 3.011952 4.755335 2.543865 1.422370 5.763060 0.000000 4.107470 4.762053 2.774111 4.144858 6.268853 4.725738 3.917730 6.174109 2.526362 1.426804 7.185755 2.443516 0.000000 2.794030 7.370832 4.850052 6.122377 8.447337 4.947546 4.424290 6.022387 3.841867 2.470927 6.901241 1.412776 2.828336 0.000000 2.799916 6.000792 4.179979 5.550018 7.644211 5.800787 5.083263 7.198065 3.824855 2.469011 8.130499 2.826963 1.406421 2.459016 0.000000 1.825268 7.186393 5.020687 6.382247 8.613527 5.873071 5.266606 7.114478 4.317822 2.829182 7.988536 2.426415 2.426721 1.405688 1.411135 0.000000 9.032226 1.255142 2.409106 1.421444 1.397117 4.873507 4.289543 5.947443 3.625926 4.784432 6.887562 6.099082 4.926806 7.249872 6.283397 7.307512 0.000000 8.075325 5.145962 3.188201 3.097219 4.707978 1.109005 2.197085 2.183476 2.793486 3.842493 2.803377 4.309653 4.905035 5.601174 6.069467 6.345002 4.258396 0.000000 6.857700 6.255736 3.771583 4.238665 6.230918 1.107711 2.185903 2.181323 2.812089 3.225699 2.798287 3.115839 4.456725 4.277618 5.336588 5.243831 5.541095 1.769749 0.000000 6.733471 6.025763 3.351982 3.852907 5.969408 2.184368 1.104409 2.812546 2.165758 2.745781 4.245250 2.674799 4.133751 4.012941 5.104302 5.035336 5.260306 3.102190 2.527247 0.000000 7.998626 4.922861 2.735656 2.595376 4.395237 2.187362 1.111044 2.778656 2.181444 3.483895 4.230258 4.017155 4.659737 5.418677 5.908290 6.203752 3.938327 2.575187 3.097805 1.753905 0.000000 8.516636 7.657710 5.240406 5.319247 7.005116 2.178882 2.798266 1.109124 4.229419 4.906793 2.181791 4.555862 6.317748 5.736674 7.220259 6.954585 6.673507 3.096318 2.537709 2.574931 3.073985 0.000000 9.531628 6.784427 4.842375 4.466400 5.693708 2.182091 2.812550 1.110057 4.222879 5.339127 2.182136 5.449241 6.648159 6.788095 7.784503 7.825451 5.656161 2.541142 3.096937 3.147545 2.551013 1.774516 0.000000 9.000543 8.302491 6.133902 6.217334 7.726689 2.836822 4.281323 2.197670 5.304860 5.823837 1.105894 5.489484 7.053693 6.470785 7.846530 7.574347 7.413299 3.164412 2.611674 4.459097 4.793981 2.547269 3.108321 0.000000 9.970871 7.499033 5.795136 5.500842 6.553616 2.839087 4.291338 2.199410 5.299487 6.194146 1.106205 6.254745 7.352047 7.423608 8.370726 8.384793 6.506570 2.618991 3.159735 4.815557 4.475949 3.109106 2.550506 1.784869 0.000000 10.426948 8.795230 6.814624 6.592842 7.764296 3.534047 4.777159 2.201960 6.075230 6.873671 1.105172 6.638431 8.186654 7.756306 9.120823 8.913160 7.736640 3.819794 3.814885 4.933583 4.906165 2.527555 2.527064 1.786309 1.786779 0.000000 4.948867 6.880168 4.086516 5.061254 7.369854 3.110144 2.652097 3.968443 2.786088 2.194298 4.989699 1.094614 3.447122 2.154854 3.921248 3.407626 6.401244 3.997225 2.609573 2.060732 3.658839 3.606266 4.715304 4.724221 5.621601 5.774663 0.000000 4.975422 3.827941 2.405700 3.674827 5.571567 5.063421 4.228573 6.551867 2.711402 2.170620 7.566125 3.428974 1.093721 3.921965 2.175606 3.424890 4.185128 5.035698 4.961965 4.652256 4.785653 6.835407 6.895233 7.541994 7.595737 8.585152 4.347654 0.000000 2.922508 8.420020 5.828789 7.048829 9.387442 5.446872 5.056376 6.319732 4.725861 3.462770 7.103840 2.184064 3.921994 1.093687 3.447831 2.175018 8.236932 6.209645 4.694437 4.481439 6.057633 5.881185 7.155879 6.572258 7.739811 7.868444 2.484333 5.015639 0.000000 2.929756 6.208173 4.826837 6.156555 8.081913 6.775497 6.054783 8.212493 4.703051 3.461491 9.119622 3.920755 2.177796 3.446920 1.093817 2.179753 6.690082 6.946570 6.329326 6.138736 6.820457 8.282046 8.769656 8.834617 9.294855 10.132259 5.014957 2.518239 4.346499 0.000000 8.694234 3.270043 2.103355 1.028900 2.491684 3.071432 2.516185 3.931541 2.586533 4.058986 5.024816 5.066612 4.808638 6.413131 6.204148 6.873366 2.126415 2.663217 3.964089 3.514298 1.964043 4.622408 3.572152 5.649267 4.822913 5.801952 5.030615 4.506246 7.242863 6.915727 0.000000 10.735234 3.263541 3.932850 2.560555 1.017960 5.079945 4.764023 5.644321 4.778766 6.193590 6.460728 7.305414 6.691589 8.616245 8.092988 8.940310 2.145804 4.409788 6.011056 5.727325 4.040282 6.464535 5.009705 7.245625 5.975919 7.083805 7.308418 6.123421 9.487808 8.637334 2.278755 0.000000 11.078182 2.539310 4.448242 3.265422 1.016767 6.393486 5.986602 7.184574 5.593187 6.828762 7.965404 8.110691 6.974377 9.297366 8.312352 9.365850 2.061556 5.647016 7.189135 6.967953 5.403496 8.009960 6.660951 8.650795 7.411224 8.674064 8.323922 6.177950 10.267724 8.649011 3.505597 1.752720 0.000000 C12H16ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.60089999999985 AuxInfo=1/0/N:11,8,6,7,12,13,14,15,10,16,9,17,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33ClO1N2NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s9;s8;s10;s10;s12;s13;s1s14s15;s2s4s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4647913 0.1950719 0.1414996 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= 9591 NPrTT= 47990 LenC2= 8296 LenP2D= 26460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.93D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1165.00258451912 -1164.84860664316 0.153977875962 -1165.24973086001 -0.401124216857 -1165.23363632782 0.016094532194 -1165.33451817779 -0.100881849968 -1165.39616576938 -0.061647591595 -1165.39692714569 -0.000761376309 -1165.39791439905 -0.000987253359 -1165.39798490606 -0.000070507006 -1165.39799423227 -0.000009326215 -1165.39797200696 0.000022225312 -1165.39797145418 0.000000552782 -1165.39797230442 -0.000000850245 -1165.39797231046 -0.000000006039 -1165.39797235860 -0.000000048141 -1165.39797236008 -0.000000001477 -1165.39797236023 -0.000000000154 -1165.39797236020 0.000000000028 -1165.39797236024 -0.000000000035 -1165.39797236 19 1.160619104783e+03 -5.170527461448e+03 1.627061888492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139751. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 6.83D+02 2.11D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 1.73D+02 2.83D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 7.85D-01 1.58D-01. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 7.26D-04 4.01D-03. 62 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 9.89D-08 2.64D-05. 11 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 1.04D-11 3.27D-07. 2 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 2.20D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.387 -20.575 179.551 -6.208 -15.405 90.991 498.157 -59.771 338.126 -15.031 -51.800 148.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1930.800S 2018-03-15T14:05:22.000+01:00 -100.69950 -18.73268 -14.06691 -14.04047 -14.02821 -10.03595 -9.96545 -9.95306 -9.92666 -9.92303 -9.92036 -9.91938 -9.91715 -9.91293 -9.90914 -9.90879 -9.89432 -9.17852 -7.00419 -6.99064 -6.99022 -0.97433 -0.92475 -0.84124 -0.80906 -0.78580 -0.75257 -0.73692 -0.69109 -0.68352 -0.66968 -0.60751 -0.58761 -0.55984 -0.55232 -0.54103 -0.53603 -0.51789 -0.48822 -0.45574 -0.44697 -0.43500 -0.41511 -0.41002 -0.40483 -0.39730 -0.39231 -0.38420 -0.36930 -0.35896 -0.35521 -0.35049 -0.33525 -0.33002 -0.32051 -0.31542 -0.30949 -0.30464 -0.29799 -0.28868 -0.26537 -0.23959 -0.23671 -0.23245 -0.23196 -0.21521 -0.19205 -0.07970 -0.04702 -0.01107 -0.00902 0.01031 0.01639 0.05835 0.07007 0.08698 0.09194 0.09695 0.10153 0.11262 0.11930 0.12939 0.13820 0.14086 0.14678 0.14911 0.15232 0.15747 0.16399 0.16684 0.16954 0.18084 0.18930 0.19862 0.20408 0.21961 0.22779 0.23368 0.24531 0.25794 0.26401 0.26708 0.27508 0.28311 0.29105 0.29323 0.29742 0.30578 0.31151 0.31715 0.32690 0.33022 0.34152 0.34864 0.35727 0.35916 0.36688 0.38046 0.38499 0.38851 0.39788 0.39945 0.40744 0.41432 0.42086 0.42896 0.43403 0.44426 0.46084 0.46392 0.46941 0.48172 0.50393 0.50768 0.52006 0.53214 0.55847 0.56463 0.58506 0.59520 0.60201 0.61731 0.63148 0.65304 0.66394 0.66726 0.69288 0.70346 0.70438 0.73497 0.76077 0.78728 0.78952 0.80296 0.81368 0.85180 0.86597 0.87570 0.88885 0.92001 0.92542 0.94130 0.95421 0.97181 0.98025 1.00217 1.01004 1.02232 1.03375 1.04989 1.07217 1.08927 1.09346 1.10477 1.12414 1.13696 1.15496 1.17680 1.19190 1.22761 1.25477 1.29656 1.32386 1.35761 1.37645 1.46700 1.47230 1.54656 1.65383 5.87821 5.91023 5.91352 8.81230 22.31453 22.34345 22.48350 22.53062 22.56542 22.58829 22.60883 22.64639 22.65352 22.69409 22.69919 22.77642 31.41629 31.43414 31.55053 41.54005 217.71388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.062600 -0.246647 0.016498 -0.397061 -0.650094 -0.358721 -0.562462 -0.332628 0.083114 0.346859 -0.690602 -0.379829 -0.358437 -0.239295 -0.225219 -0.102999 0.299187 0.206470 0.226650 0.239935 0.198692 0.199902 0.186518 0.215935 0.211317 0.220341 0.226117 0.299477 0.252131 0.256482 0.273586 0.300805 0.346577 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 Cl O N N N C C C C C C C C C C C C -0.062600 -0.246647 0.016498 -0.123475 -0.002711 0.074399 -0.123834 0.053792 0.083114 0.346859 -0.043010 -0.153712 -0.058960 0.012836 0.031263 -0.102999 0.299187 0.00000 2.30173247e+00 1.98369670e+00 -6.90108479e-01 2.82387113e+02 -2.05752750e+01 1.79551158e+02 -6.20796230e+00 -1.54051514e+01 9.09907559e+01 -8.3631 -7.2889 -0.6171 -0.0017 -0.0015 -0.0005 17.7980 25.8282 37.0339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9877 25.8237 37.0091 45.2771 56.4311 63.4228 102.7307 107.7599 136.7403 187.3641 210.5159 228.8337 234.9290 250.3059 266.6405 321.0858 330.8019 363.4909 370.2247 409.2118 417.1238 478.4992 487.4894 498.9711 519.1541 547.8534 613.0012 625.4854 659.3787 668.3014 708.8103 720.8920 731.8259 766.1323 802.1661 817.7703 850.0452 897.2374 918.9636 925.2651 943.3677 991.2863 995.9410 999.2878 1021.8745 1043.7607 1069.2547 1073.3297 1099.0728 1104.0257 1112.5314 1146.7371 1186.1467 1202.7425 1251.2456 1266.6953 1286.7576 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