Gaussian 09 GINC-KIMIK2079 CBGUSER 000294322 EM64L-G09RevD.01 23-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 223.5941999999999 0 1 AuxInfo=1/0/N:7,8,14,12,13,9,10,16,15,6,11,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s6;s2s3s4;s9;s10;s12s13;s4;s1s15;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6974.inp" -scrdir="/scratch/" chk=000294322.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 000294322 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 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 1 34.9688527 15.9949146 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 1.0078250 3 0 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 11 5 11 23 11 15 28 6 7 8 9 10 17 18 19 20 21 22 12 24 13 25 14 26 14 27 29 16 30 31 32 33 1.7946 1.2218 1.5067 1.4044 1.0164 1.4349 1.4829 1.0231 1.5332 1.5344 1.5415 1.4006 1.4053 1.0951 1.1049 1.0937 1.0982 1.0948 1.0961 1.3993 1.089 1.3963 1.089 1.3967 1.0885 1.3988 1.0883 1.0877 1.5271 1.1209 1.1146 1.1053 1.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 5 5 11 11 11 15 3 3 3 6 6 7 5 5 9 5 5 5 17 17 18 5 5 5 20 20 21 6 6 12 6 6 13 2 2 3 9 9 14 10 10 14 12 12 13 4 4 4 16 16 30 1 1 1 15 15 32 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 23 23 15 28 28 6 7 8 7 8 8 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 12 24 24 13 25 25 3 4 4 14 26 26 14 27 27 13 29 29 16 30 31 30 31 31 15 32 33 32 33 33 121.6503 116.3363 119.8809 115.7206 117.761 113.076 108.3937 109.1381 107.3663 113.5012 108.4193 109.8335 121.6611 119.3215 118.9922 111.7343 110.7313 112.0172 106.6759 107.4984 107.9388 110.1204 112.2626 112.3489 107.0277 106.5311 108.2498 120.3973 120.7402 118.8598 120.5501 120.0353 119.4125 124.3687 121.3224 114.2706 120.3206 119.6657 120.013 120.1454 119.8858 119.9687 119.5943 120.2418 120.1636 113.2399 108.6879 107.4366 109.0388 111.0228 107.2148 109.119 107.7524 107.7286 111.926 111.8931 108.2521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 11 11 11 23 23 23 5 5 23 23 15 15 28 28 11 11 11 28 28 28 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 24 24 6 6 25 25 9 9 26 26 10 10 27 27 4 4 4 30 30 30 31 31 31 3 3 3 3 3 3 3 3 3 3 4 4 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 11 11 11 11 11 11 11 11 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 6 7 8 6 7 8 2 4 2 4 2 3 2 3 16 30 31 16 30 31 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 29 13 29 12 29 12 29 1 32 33 1 32 33 1 32 33 69.7902 -54.2807 -173.2812 -126.8419 109.0872 -9.9133 -2.6496 175.1213 -165.4413 12.3295 -13.3644 168.7895 -151.5409 30.613 -77.3449 43.9889 159.6922 62.7584 -175.9078 -60.2045 -136.4847 45.3583 -15.0621 166.7808 107.266 -70.891 -54.6253 64.1378 -175.3126 -175.6304 -56.8673 63.6823 62.8283 -178.4086 -57.859 -175.9955 64.8636 -57.4239 -59.0837 -178.2246 59.4878 65.4521 -53.6888 -175.9763 -178.1951 2.4181 -0.0322 -179.4189 178.327 -2.2028 0.1205 179.5906 -0.0054 -179.7005 179.3928 -0.3023 -0.1713 179.6854 -179.6447 0.2119 -0.044 -179.8427 179.6501 -0.1487 0.1318 179.9307 -179.7247 0.0742 -63.6502 177.1797 55.4698 175.2137 56.0436 -65.6663 57.3073 -61.8628 176.4272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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= 9045 NPrTT= 44937 LenC2= 8243 LenP2D= 26797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.32D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00235 0.00290 0.00341 0.00404 0.00440 0.00597 0.00974 0.01362 0.01614 0.01885 0.02065 0.02088 0.02096 0.02110 0.02112 0.02119 0.02123 0.02127 0.04093 0.04802 0.05135 0.05413 0.05477 0.05496 0.05568 0.05614 0.05743 0.05803 0.06161 0.07385 0.09470 0.12689 0.15155 0.15490 0.15759 0.15804 0.15846 0.15940 0.15995 0.15997 0.16000 0.16000 0.16003 0.16010 0.16043 0.16083 0.16242 0.16574 0.17001 0.20354 0.21879 0.22002 0.22030 0.22206 0.22680 0.22832 0.23776 0.25807 0.26512 0.27022 0.28719 0.29345 0.30084 0.31140 0.31847 0.32101 0.32682 0.32852 0.33135 0.33541 0.33930 0.34183 0.34242 0.34396 0.34443 0.34801 0.34970 0.34993 0.35054 0.35169 0.36118 0.39285 0.41566 0.41997 0.43754 0.44815 0.45045 0.45441 0.45976 0.46026 0.50460 0.79734 RFO step: Lambda=-1.37160749D-08. 1 2 0.00065332 0.00000035 0.00000024 0.00000007 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 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.60114 2.40149 2.81883 2.63235 1.92992 2.65556 2.76167 1.93082 2.92874 2.93068 2.94122 2.67581 2.68178 2.08754 2.08165 2.08700 2.08337 2.09235 2.08870 2.67211 2.06782 2.66578 2.07195 2.66852 2.07142 2.67304 2.07153 2.07084 2.89196 2.09184 2.08961 2.07945 2.07739 2.15428 2.04042 2.07893 2.09969 2.10785 2.04518 1.92171 1.91791 1.84836 1.97540 1.88961 1.90622 2.13379 2.08414 2.06340 1.90602 1.92636 1.94090 1.89600 1.88095 1.91251 1.91689 1.93241 1.94059 1.88702 1.88007 1.90533 2.10923 2.09936 2.07440 2.11431 2.08104 2.08763 2.16075 2.13034 1.99209 2.10160 2.08766 2.09390 2.09695 2.09144 2.09479 2.08087 2.10116 2.10113 1.98017 1.85893 1.92697 1.88356 1.91669 1.89441 1.91862 1.83186 1.83688 1.96094 1.96128 1.94540 1.09414 -1.09321 3.13323 -2.19721 1.89863 -0.15811 0.04012 -3.10613 -2.94859 0.18834 -0.03667 3.10949 -2.90820 0.23796 -1.77431 0.29534 2.34881 1.10664 -3.10688 -1.05342 -2.47965 0.72848 -0.32548 2.88265 1.79033 -1.28472 -0.93502 1.14818 -3.00855 -3.09128 -1.00809 1.11837 1.08548 -3.11450 -0.98805 -3.11967 1.08082 -1.04046 -1.05906 3.14142 1.02015 1.09898 -0.98372 -3.10499 -3.07661 0.08639 -0.00080 -3.12099 3.07895 -0.08475 0.00121 3.12070 0.00242 -3.13228 3.12291 -0.01179 -0.00323 3.13474 -3.12264 0.01533 -0.00437 -3.13853 3.13031 -0.00386 0.00476 3.13893 -3.13320 0.00096 -1.10666 -3.13969 0.93282 3.12111 1.08809 -1.12259 1.05900 -0.97403 3.09847 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00005 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00004 0.00006 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00008 0.00013 0.00005 0.00005 -0.00008 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00014 -0.00013 -0.00014 -0.00020 -0.00019 -0.00020 -0.00015 0.00000 -0.00008 0.00007 0.00022 0.00008 -0.00036 -0.00050 -0.00165 -0.00169 -0.00177 -0.00109 -0.00113 -0.00120 0.00030 0.00033 0.00028 0.00031 0.00032 0.00034 0.00005 0.00002 0.00004 0.00007 0.00005 0.00007 0.00004 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00015 0.00015 0.00011 0.00027 0.00026 0.00023 0.00031 0.00031 0.00027 0.00012 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00008 0.00000 -0.00009 -0.00002 -0.00012 0.00003 -0.00002 0.00007 0.00002 0.00001 0.00007 -0.00007 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00004 0.00004 -0.00001 -0.00002 -0.00008 -0.00002 0.00008 -0.00004 0.00007 0.00007 0.00004 0.00002 -0.00101 -0.00104 -0.00105 0.00012 0.00015 0.00121 0.00125 0.00009 0.00006 0.00058 0.00055 0.00035 0.00032 0.00032 -0.00013 -0.00016 -0.00016 -0.00001 -0.00023 -0.00001 -0.00023 0.00006 -0.00016 -0.00010 -0.00009 -0.00008 -0.00002 -0.00001 0.00001 -0.00010 -0.00009 -0.00007 0.00007 0.00009 0.00011 -0.00007 -0.00005 -0.00003 0.00004 0.00006 0.00008 -0.00010 -0.00009 0.00011 0.00013 0.00013 0.00006 -0.00008 -0.00015 -0.00006 -0.00003 -0.00007 -0.00005 0.00000 0.00000 0.00007 0.00007 -0.00002 0.00002 -0.00005 0.00000 0.00005 0.00000 0.00006 0.00001 -0.00011 -0.00005 -0.00017 -0.00012 -0.00007 -0.00019 -0.00011 -0.00005 -0.00018 0.00020 -0.00007 -0.00001 0.00008 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00009 0.00001 -0.00006 0.00004 -0.00003 0.00001 -0.00014 0.00002 -0.00002 0.00008 0.00003 0.00003 0.00007 -0.00006 0.00000 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00009 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00008 -0.00005 0.00011 0.00000 0.00009 -0.00009 -0.00004 -0.00008 -0.00004 0.00012 -0.00006 0.00008 -0.00007 -0.00009 -0.00012 -0.00121 -0.00123 -0.00126 -0.00003 0.00015 0.00113 0.00131 0.00032 0.00014 0.00022 0.00005 -0.00130 -0.00137 -0.00145 -0.00122 -0.00129 -0.00137 0.00029 0.00010 0.00027 0.00008 0.00038 0.00018 -0.00006 -0.00007 -0.00003 0.00005 0.00004 0.00007 -0.00006 -0.00007 -0.00003 0.00007 0.00007 0.00011 -0.00009 -0.00009 -0.00005 0.00004 0.00005 0.00008 -0.00011 -0.00009 0.00008 0.00010 0.00013 0.00009 -0.00006 -0.00010 -0.00005 -0.00002 -0.00006 -0.00003 0.00000 0.00002 0.00004 0.00006 -0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00005 0.00010 -0.00006 0.00015 0.00020 0.00004 0.00020 0.00025 0.00009 3.60134 2.40142 2.81882 2.63243 1.92993 2.65558 2.76166 1.93082 2.92874 2.93071 2.94120 2.67584 2.68177 2.08757 2.08165 2.08702 2.08338 2.09239 2.08871 2.67212 2.06782 2.66580 2.07198 2.66854 2.07143 2.67305 2.07155 2.07085 2.89193 2.09186 2.08961 2.07944 2.07738 2.15418 2.04042 2.07887 2.09973 2.10782 2.04519 1.92158 1.91793 1.84834 1.97548 1.88964 1.90624 2.13386 2.08408 2.06341 1.90597 1.92638 1.94093 1.89600 1.88094 1.91251 1.91692 1.93240 1.94058 1.88700 1.88009 1.90531 2.10923 2.09935 2.07441 2.11431 2.08103 2.08764 2.16074 2.13043 1.99201 2.10159 2.08766 2.09391 2.09696 2.09144 2.09479 2.08087 2.10117 2.10112 1.98010 1.85889 1.92707 1.88357 1.91679 1.89432 1.91858 1.83178 1.83684 1.96106 1.96122 1.94548 1.09407 -1.09329 3.13312 -2.19842 1.89740 -0.15937 0.04009 -3.10598 -2.94746 0.18965 -0.03636 3.10963 -2.90798 0.23801 -1.77562 0.29397 2.34736 1.10543 -3.10817 -1.05478 -2.47936 0.72858 -0.32521 2.88273 1.79071 -1.28454 -0.93508 1.14811 -3.00859 -3.09123 -1.00804 1.11844 1.08543 -3.11457 -0.98809 -3.11960 1.08089 -1.04035 -1.05916 3.14133 1.02010 1.09902 -0.98367 -3.10491 -3.07672 0.08629 -0.00072 -3.12089 3.07908 -0.08466 0.00115 3.12060 0.00237 -3.13230 3.12285 -0.01182 -0.00323 3.13476 -3.12259 0.01539 -0.00438 -3.13850 3.13027 -0.00385 0.00480 3.13891 -3.13318 0.00093 -1.10662 -3.13959 0.93275 3.12126 1.08828 -1.12256 1.05920 -0.97378 3.09857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.002900 0.000653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.312011e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 11 5 11 23 11 15 28 6 7 8 9 10 17 18 19 20 21 22 12 24 13 25 14 26 14 27 29 16 30 31 32 33 1.9056 1.2708 1.4917 1.393 1.0213 1.4053 1.4614 1.0217 1.5498 1.5508 1.5564 1.416 1.4191 1.1047 1.1016 1.1044 1.1025 1.1072 1.1053 1.414 1.0942 1.4107 1.0964 1.4121 1.0961 1.4145 1.0962 1.0958 1.5304 1.107 1.1058 1.1004 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 5 5 11 11 11 15 3 3 3 6 6 7 5 5 9 5 5 5 17 17 18 5 5 5 20 20 21 6 6 12 6 6 13 2 2 3 9 9 14 10 10 14 12 12 13 4 4 4 16 16 30 1 1 1 15 15 32 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 23 23 15 28 28 6 7 8 7 8 8 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 12 24 24 13 25 25 3 4 4 14 26 26 14 27 27 13 29 29 16 30 31 30 31 31 15 32 33 32 33 33 123.431 116.9073 119.1139 120.3034 120.7707 117.1801 110.1061 109.8882 105.9034 113.1822 108.2668 109.2181 122.2574 119.4122 118.2243 109.2068 110.3723 111.2052 108.6327 107.7705 109.5789 109.8299 110.7191 111.1874 108.1181 107.7202 109.1673 120.8498 120.2844 118.8546 121.1409 119.2348 119.6123 123.8018 122.0594 114.1382 120.4127 119.6143 119.9718 120.1466 119.8307 120.0224 119.225 120.3876 120.386 113.4556 106.5089 110.4071 107.9202 109.8185 108.5417 109.9287 104.9577 105.2454 112.3535 112.3731 111.463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 11 11 11 23 23 23 5 5 23 23 15 15 28 28 11 11 11 28 28 28 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 24 24 6 6 25 25 9 9 26 26 10 10 27 27 4 4 4 30 30 30 31 31 3 3 3 3 3 3 3 3 3 3 4 4 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 5 5 5 5 5 5 11 11 11 11 11 11 11 11 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 6 7 8 6 7 8 2 4 2 4 2 3 2 3 16 30 31 16 30 31 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 29 13 29 12 29 12 29 1 32 33 1 32 33 1 32 62.6894 -62.6361 179.521 -125.8908 108.7836 -9.0592 2.2988 -177.9682 -168.942 10.791 -2.1012 178.1605 -166.6275 13.6342 -101.6607 16.9219 134.5767 63.4061 -178.0113 -60.3565 -142.0736 41.7388 -18.6486 165.1638 102.5784 -73.6093 -53.5727 65.7859 -172.3775 -177.1176 -57.759 64.0776 62.1936 -178.4479 -56.6112 -178.7438 61.9263 -59.6138 -60.6799 179.9902 58.4501 62.967 -56.3629 -177.903 -176.2768 4.9495 -0.0459 -178.8195 176.4106 -4.8557 0.0694 178.8031 0.1387 -179.4664 178.9296 -0.6755 -0.1851 179.6075 -178.9141 0.8785 -0.2504 -179.8248 179.3534 -0.2211 0.2728 179.8472 -179.5194 0.055 -63.407 -179.8909 53.4464 178.8267 62.3428 -64.3199 60.676 -55.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 AuxInfo=1/0/N:7,8,14,12,13,9,10,16,15,6,11,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s6;s2s3s4;s9;s10;s12s13;s4;s1s15;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.591300 0.000000 4.841264 2.324310 0.000000 3.157627 2.318336 2.384918 0.000000 6.144712 2.898176 1.506674 3.801893 0.000000 6.126987 3.160803 2.465448 4.430980 1.533159 0.000000 7.025325 2.951294 2.478004 4.303057 1.534449 2.565415 0.000000 7.041537 4.376524 2.456131 4.808801 1.541458 2.494018 2.517072 0.000000 7.110329 3.692607 3.669500 5.451992 2.562493 1.400569 2.908101 3.490986 0.000000 5.523841 3.765004 2.890708 4.538290 2.536896 1.405344 3.855629 3.130896 2.417560 0.000000 4.076586 1.221833 1.404363 1.434910 2.542220 3.127715 3.008524 3.794328 4.065427 3.516910 0.000000 7.518071 4.625718 4.799613 6.376439 3.846579 2.429640 4.302224 4.652566 1.399350 2.789875 5.076292 0.000000 6.039194 4.682002 4.232941 5.613627 3.828799 2.433025 4.990281 4.388607 2.794023 1.396333 4.647068 2.416084 0.000000 7.038422 5.058020 5.031324 6.450915 4.345729 2.813154 5.174271 5.022877 2.425385 2.422467 5.324821 1.396739 1.398846 0.000000 2.710637 2.743134 3.719175 1.482915 5.008539 5.399620 5.341980 6.174569 6.222033 5.453002 2.470810 6.981865 6.304478 7.023019 0.000000 1.794555 3.296511 4.348121 2.513583 5.530843 5.514974 6.092685 6.725783 6.271145 5.261339 3.190552 6.743320 5.814987 6.539794 1.527081 0.000000 7.253236 3.364569 2.703381 4.281344 2.190466 3.517507 1.095061 2.802907 3.997113 4.694574 3.225026 5.393026 5.926658 6.221573 5.380437 6.360837 0.000000 6.733215 2.278958 2.768518 4.079446 2.185298 2.809339 1.104864 3.487301 2.903049 4.072677 2.758576 4.190833 5.069939 5.122433 4.853904 5.567543 1.764726 0.000000 8.021542 3.891105 3.446317 5.385005 2.192972 2.876317 1.093739 2.766719 2.818085 4.248454 4.059022 4.158048 5.232980 5.200536 6.399017 7.081272 1.765128 1.778028 0.000000 7.989747 5.062573 3.420761 5.801073 2.178727 2.723151 2.804104 1.098223 3.343157 3.478081 4.671869 4.421302 4.524313 4.922814 7.111601 7.605632 3.223854 3.801873 2.608794 0.000000 7.393095 4.757076 2.764991 4.911377 2.203044 3.470664 2.740942 1.094810 4.427001 4.140590 4.071245 5.666231 5.444646 6.097802 6.335675 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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 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 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 0.74381 1.22408 0.97348 1.01262 1.07808 0.92312 1.80142 1.80111 1.78625 0.22775 0.22767 0.22851 0.90314 0.89987 0.71531 0.93986 0.94770 0.59993 1.13241 0.85928 0.96617 0.84146 1.27698 1.08565 1.06266 0.41141 0.39140 0.23302 1.15917 0.83113 0.81575 0.75238 0.93967 1.16562 0.99819 0.15261 0.44986 0.20461 1.15926 0.83107 0.82719 0.74429 0.94170 1.17754 0.95855 0.12071 0.48609 0.14080 1.17442 0.81387 0.73559 0.51310 0.74617 0.89675 0.89856 0.01513 0.03152 -0.00486 1.17439 0.81387 0.75785 0.38311 0.83317 0.88899 0.87072 0.03074 -0.13934 -0.12527 1.17419 0.81425 0.72227 0.71676 0.92751 0.90063 0.90463 0.20689 0.22157 0.19487 1.17422 0.81420 0.72563 0.70538 0.92590 0.91922 0.88040 0.25487 0.20405 0.16985 1.17434 0.81399 0.75136 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0.3707 -5.6491 91.3256 -15.3202 -9.1857 57.6211 -17.1290 -49.8666 27.4496 -8.2665 -3.4686 13.1848 -4241.5064 -1611.0679 -666.1855 237.9243 66.0907 210.7108 -26.0802 -17.3616 -23.8703 -992.8827 -765.4109 -371.6457 -76.5130 16.9889 51.8091 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 0 223.5941999999999 AuxInfo=1/0/N:7,8,14,12,13,9,10,16,15,6,11,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s6;s2s3s4;s9;s10;s12s13;s4;s1s15;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102581 0.000000 5.181464 2.350528 0.000000 3.237749 2.342128 2.348647 0.000000 6.557819 2.928225 1.491663 3.763780 0.000000 6.742911 3.138958 2.493275 4.368578 1.549821 0.000000 7.494789 3.099454 2.490807 4.390941 1.550848 2.588321 0.000000 7.290576 4.415054 2.433079 4.743288 1.556427 2.517255 2.533113 0.000000 7.907541 3.791964 3.739670 5.498834 2.597975 1.415980 2.955461 3.491750 0.000000 6.102127 3.639922 2.919081 4.371679 2.564390 1.419135 3.889959 3.187402 2.433022 0.000000 4.434160 1.270816 1.392978 1.405262 2.540661 3.116333 3.112119 3.779480 4.160436 3.423168 0.000000 8.442015 4.713715 4.891058 6.422580 3.895805 2.461280 4.364395 4.663514 1.414022 2.812457 5.175733 0.000000 6.775833 4.591572 4.294103 5.485258 3.873095 2.464654 5.044934 4.439283 2.818597 1.410672 4.601901 2.438317 0.000000 7.942212 5.066177 5.123272 6.425986 4.402874 2.854974 5.243803 5.058422 2.452582 2.448486 5.368955 1.412117 1.414510 0.000000 2.821621 2.823580 3.710874 1.461414 5.019483 5.429679 5.468110 6.139368 6.394988 5.373236 2.486557 7.179249 6.283233 7.138469 0.000000 1.905644 3.698280 4.575478 2.501630 5.833171 5.909890 6.525217 6.912172 6.867180 5.504671 3.443510 7.395862 6.148180 7.080377 1.530361 0.000000 7.572275 3.542808 2.680051 4.391160 2.180059 3.529738 1.104681 2.775998 4.046113 4.712831 3.332009 5.457996 5.968859 6.287016 5.498769 6.717223 0.000000 7.316982 2.464587 2.794272 4.210926 2.192712 2.828506 1.101561 3.499529 2.979158 4.092092 2.897240 4.285054 5.122703 5.209252 5.044630 6.106475 1.792020 0.000000 8.525272 4.054236 3.454160 5.471447 2.205415 2.891896 1.104395 2.760290 2.840113 4.280804 4.164791 4.195075 5.279684 5.252040 6.545712 7.553380 1.784575 1.802351 0.000000 8.313440 5.110232 3.402953 5.747549 2.191366 2.754034 2.792411 1.102472 3.323156 3.561580 4.669875 4.417035 4.599414 4.963437 7.102149 7.856894 3.172244 3.791886 2.564854 0.000000 7.470016 4.795884 2.699461 4.833397 2.206305 3.494388 2.753499 1.107225 4.445631 4.188332 4.037467 5.695119 5.495161 6.144079 6.255633 7.186184 2.536982 3.781136 3.050219 1.789022 0.000000 6.924315 4.803445 2.686253 4.795667 2.210802 2.757288 3.508003 1.105294 3.900315 2.901833 4.023319 4.853563 4.092640 4.939820 6.208917 6.781064 3.780373 4.366214 3.796338 1.782947 1.803120 0.000000 5.065178 3.241038 1.021271 2.503328 2.155660 3.268750 3.157357 2.458358 4.583731 3.497584 2.089907 5.718455 4.888072 5.852324 3.962624 4.818760 3.065927 3.639398 4.060771 3.548353 2.428335 2.506865 0.000000 8.564542 4.008052 4.083783 5.888885 2.820436 2.182910 2.575911 3.710440 1.094243 3.432629 4.490803 2.165694 3.912521 3.434353 6.765418 7.421432 3.651763 2.542363 2.182919 3.406629 4.500761 4.373153 4.936810 0.000000 5.300565 3.734521 2.607136 3.831145 2.745740 2.176225 4.233060 3.165259 3.427194 1.096431 3.172602 3.908743 2.172717 3.439049 4.916243 4.989467 4.856004 4.515096 4.790907 3.798690 4.015964 2.626764 2.924808 4.342190 0.000000 9.420524 5.468836 5.843711 7.353381 4.771455 3.448872 4.978115 5.524854 2.175513 3.908550 6.071657 1.096146 3.434254 2.177655 8.034362 8.270547 6.077386 4.814952 4.640269 5.142032 6.517797 5.808303 6.701154 2.483793 5.004795 0.000000 6.602609 5.282043 4.938188 5.848358 4.738485 3.453278 6.016088 5.184622 3.914765 2.174888 5.184787 3.434280 1.096209 2.180404 6.563878 6.190409 6.880283 6.101838 6.311898 5.418409 6.203847 4.647496 5.405289 5.008680 2.497789 4.344221 0.000000 2.919435 3.247097 2.540813 1.021745 4.026669 4.706290 4.854700 4.700804 5.973580 4.538524 2.118458 6.890624 5.687655 6.777575 2.131629 2.844713 4.768283 4.878329 5.905982 5.770632 4.708115 4.574494 2.294846 6.435408 3.786249 7.884475 5.934668 0.000000 8.611035 6.003584 6.185688 7.357362 5.498573 3.950808 6.309053 6.108991 3.446831 3.443223 6.362179 2.181855 2.183995 1.095840 7.968871 7.763322 7.364797 6.228643 6.268087 5.960460 7.203910 5.932766 6.901167 4.337811 4.345548 2.514057 2.517290 7.706170 0.000000 3.800648 2.327932 3.885468 2.068932 4.981629 5.303211 5.186258 6.285479 6.061936 5.434153 2.511971 6.828981 6.276258 6.933764 1.106955 2.147054 5.298884 4.564364 6.223221 7.151823 6.458150 6.504647 4.367938 6.324123 5.194473 7.580465 6.677201 2.985022 7.748006 0.000000 2.998886 3.709314 4.398036 2.117883 5.766119 6.361690 6.099004 6.782404 7.352570 6.363616 3.293096 8.211900 7.336345 8.213352 1.105776 2.170766 5.947163 5.710934 7.197678 7.783832 6.736737 6.878685 4.475400 7.649043 5.841101 9.060273 7.606700 2.514286 9.061856 1.796265 0.000000 2.434097 4.431300 5.589763 3.459136 6.813366 6.848216 7.389727 7.956996 7.702025 6.469011 4.372604 8.162961 7.008358 7.851676 2.198591 1.100397 7.574170 6.865055 8.414344 8.884334 8.220482 7.863166 5.866744 8.217364 6.020322 8.970648 7.021132 3.852389 8.461884 2.528163 2.515531 0.000000 2.437554 3.442060 4.377564 2.758767 5.466893 5.276264 6.275976 6.580470 6.168045 4.734104 3.320363 6.545110 5.212790 6.123415 2.197999 1.099307 6.640306 5.855787 7.230685 7.449379 7.016416 6.396186 4.754164 6.820813 4.308546 7.417227 5.208562 3.146580 6.745902 2.540888 3.102935 1.817853 0.000000 0.6926029 0.2415722 0.2108827 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= 197 197 197 197 197 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 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= 9045 NPrTT= 44937 LenC2= 8160 LenP2D= 26477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.01D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1110.98604883905 -1110.96499481647 0.021054022583 -1111.21450555785 -0.249510741379 -1111.11741503488 0.097090522962 -1111.30786994953 -0.190454914644 -1111.33149028457 -0.023620335048 -1111.33182583089 -0.000335546320 -1111.33201699492 -0.000191164021 -1111.33204388572 -0.000026890802 -1111.33204567064 -0.000001784921 -1111.33221042387 -0.000164753229 -1111.33221064727 -0.000000223403 -1111.33221055794 0.000000089333 -1111.33221079281 -0.000000234872 -1111.33221080301 -0.000000010201 -1111.33221080368 -0.000000000671 -1111.33221080375 -0.000000000069 -1111.33221080374 0.000000000005 -1111.33221080 18 1.107291987239e+03 -5.042120488773e+03 1.607620791090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.16575726e-02 -5.33654593e-01 6.13748669e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 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 1 -0.010871142 0.014585149 0.034051085 0.018437998 0.016806301 -0.058520773 0.001399861 -0.000991592 -0.005710022 0.006628403 0.007430529 -0.007095674 -0.011679614 0.000612132 0.001959517 -0.003428435 -0.008084050 -0.001312325 -0.000835491 0.000706357 -0.012724733 0.003380649 -0.000761773 0.002794974 0.003517916 -0.004205814 -0.004728447 -0.002704760 -0.000499361 0.004830567 -0.021836618 -0.018508279 0.061932101 0.006107725 0.000751170 -0.006772205 -0.002486540 0.006067703 0.006311700 0.004664430 0.009317860 -0.001616409 -0.002416758 -0.015941413 -0.007799401 0.012300958 -0.002182337 -0.032573429 -0.002991249 -0.004675248 0.005109077 0.001037275 0.000487078 0.002243628 0.007494003 -0.001843956 0.000999420 0.003232758 0.000351695 -0.002118597 -0.004638636 -0.006933479 -0.000249858 -0.002089068 0.004863012 0.003989944 -0.003824830 -0.001533593 0.002798195 -0.000055383 -0.002373740 -0.002028032 -0.003839902 -0.001463438 0.002614807 0.003336711 0.000981758 -0.003860404 -0.001176825 0.003971177 0.003372289 0.000733741 -0.002428486 0.003288745 0.002338656 0.005080773 -0.000776517 0.000360082 0.002876983 0.010562300 0.004374842 0.004182604 -0.001401454 -0.000004558 -0.002341840 0.001599392 -0.004466199 -0.004303882 0.000830540 0.061932101 0.011590689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.34434462551 -1111.34435902946 -0.000014403953 -1111.34435882083 0.000000208634 -1111.34435914215 -0.000000321324 -1111.34435916516 -0.000000023009 -1111.34435917049 -0.000000005335 -1111.34435917095 -0.000000000454 -1111.34435917096 -0.000000000011 -1111.34435917098 -0.000000000019 -1111.34435917 9 1.106717264923e+03 -4.992587438258e+03 1.583196932997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.689278 -18.720566 -14.019935 -14.018085 -10.019364 -9.960510 -9.959396 -9.945232 -9.909006 -9.900014 -9.899470 -9.898922 -9.897758 -9.896848 -9.896760 -9.878797 -9.167967 -6.993369 -6.980476 -6.979972 -0.950183 -0.851170 -0.836594 -0.771303 -0.764513 -0.719443 -0.671143 -0.667380 -0.657945 -0.625107 -0.585253 -0.557802 -0.541064 -0.535559 -0.513364 -0.506166 -0.464448 -0.448223 -0.424150 -0.409719 -0.404366 -0.400705 -0.390505 -0.388646 -0.372064 -0.367666 -0.361259 -0.358306 -0.345830 -0.341860 -0.330787 -0.325210 -0.325090 -0.313241 -0.305977 -0.289733 -0.288967 -0.260390 -0.255733 -0.221229 -0.218864 -0.214819 -0.204809 -0.200570 -0.033101 -0.031755 -0.029932 0.009052 0.040286 0.083469 0.093205 0.096175 0.100045 0.102021 0.103930 0.115357 0.122908 0.126574 0.135275 0.141227 0.144481 0.146892 0.153281 0.165460 0.169478 0.170649 0.182142 0.186876 0.189975 0.191711 0.203655 0.209153 0.227661 0.229987 0.247829 0.249591 0.254416 0.263806 0.268806 0.275202 0.283131 0.291457 0.296331 0.307464 0.310276 0.324722 0.329908 0.346308 0.349123 0.353250 0.368307 0.370978 0.378428 0.383026 0.387227 0.395159 0.406172 0.407942 0.414717 0.422848 0.433824 0.441923 0.460443 0.467476 0.485419 0.494514 0.496996 0.506978 0.525970 0.547648 0.567327 0.582035 0.592377 0.609248 0.611555 0.630310 0.637230 0.656281 0.670100 0.673816 0.693233 0.705984 0.736803 0.750412 0.771862 0.793963 0.808144 0.830204 0.850121 0.854670 0.881263 0.890084 0.913825 0.921900 0.944680 0.949418 0.967231 0.995637 0.998541 1.027717 1.049013 1.056145 1.079885 1.088585 1.101480 1.108447 1.122308 1.126134 1.128055 1.154102 1.172105 1.191980 1.208142 1.251832 1.272312 1.306025 1.344948 1.399465 1.425620 1.516412 1.528605 1.735073 5.900003 5.910539 5.922826 8.636963 22.324290 22.407141 22.480507 22.548552 22.566352 22.595599 22.600560 22.634125 22.658762 22.693556 22.700814 22.789567 31.474890 31.537255 41.577596 217.507482 137.017175 29.117761 22.046329 22.045625 15.960031 15.961154 15.957977 15.958512 15.955042 15.955694 15.955504 15.956289 15.955554 15.954274 15.954687 15.955638 21.398261 20.480188 20.496857 20.497639 2.316881 2.193783 1.824951 1.743815 2.224351 1.618301 1.958367 1.624315 1.629697 1.351521 1.686317 1.504692 1.630140 1.494015 1.436445 1.475225 1.076399 1.193490 1.246123 1.340945 1.291909 1.361693 1.233908 1.234771 1.312490 1.184916 1.371555 1.258890 1.631417 1.694271 1.339140 1.607537 1.382065 1.026380 1.222384 1.415193 1.406094 2.319228 2.304703 1.528357 1.159396 2.007592 1.936582 1.978201 1.988702 1.810207 1.433331 2.240067 1.310378 1.353818 1.579853 1.222499 1.274192 1.186370 1.259080 1.418682 1.308163 1.143765 1.172491 1.271369 1.173113 1.197001 1.498440 1.250075 1.440860 1.252549 1.238139 1.207649 1.166027 1.159530 1.354792 1.399118 1.067178 1.860440 1.158031 1.253881 1.301788 1.312230 1.364491 1.373555 1.549505 1.572815 1.598062 1.602965 1.614927 1.706502 2.087869 1.457114 1.533272 1.506897 2.172702 2.122784 1.754367 1.958674 2.329940 2.328027 1.921149 2.222048 1.685566 1.860537 1.898141 1.907715 2.171738 2.321781 2.205328 1.996948 2.003084 2.562042 2.117624 1.909880 2.405022 2.308149 2.373307 2.505871 2.630290 2.939532 2.267020 2.121634 2.502337 2.044878 2.373317 3.181694 2.937269 2.721900 2.504620 2.869859 2.728478 2.935488 2.792592 2.864293 2.913628 2.943333 2.902896 2.908791 3.016150 2.997414 3.049254 2.866168 3.036730 3.013997 2.832107 2.944926 2.761799 2.646187 2.695791 2.605395 2.732742 2.716096 2.667827 2.652427 2.697431 2.696692 2.673755 2.704416 2.781992 3.014408 2.789391 3.099497 3.531494 2.984210 3.910009 5.142704 16.522429 16.540485 16.547712 34.750090 57.408154 57.394840 57.407855 57.411964 57.406050 57.384014 57.395208 57.396098 57.398746 57.393718 57.394664 57.382402 80.072338 80.074109 105.845090 561.683513 1.106717264923D+03 PT3375.400S 2018-04-23T04:22:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O 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 H -0.033698 -0.260448 -0.468988 -0.387197 0.179747 0.511762 -0.783575 -0.773729 -0.404245 -0.389043 0.306150 -0.249524 -0.249333 -0.247786 -0.378201 -0.597521 0.223937 0.286729 0.207407 0.246768 0.221780 0.233768 0.290391 0.243216 0.242312 0.225810 0.227183 0.279961 0.230339 0.256100 0.244751 0.264375 0.300804 0.00000 -9.96051 -9.95940 -9.94523 -9.90901 -9.90001 -9.89947 -9.89892 -9.89776 -9.89685 -9.89676 -9.87880 -9.16797 -6.99337 -6.98048 -6.97997 -0.95018 -0.85117 -0.83659 -0.77130 -0.76451 -0.71944 -0.67114 -0.66738 -0.65795 -0.62511 -0.58525 -0.55780 -0.54106 -0.53556 -0.51336 -0.50617 -0.46445 -0.44822 -0.42415 -0.40972 -0.40437 -0.40070 -0.39051 -0.38865 -0.37206 -0.36767 -0.36126 -0.35831 -0.34583 -0.34186 -0.33079 -0.32521 -0.32509 -0.31324 -0.30598 -0.28973 -0.28897 -0.26039 -0.25573 -0.22123 -0.21886 -0.21482 -0.20481 -0.20057 -0.03310 -0.03176 -0.02993 0.00905 0.04029 0.08347 0.09321 0.09617 0.10004 0.10202 0.10393 0.11536 0.12291 0.12657 0.13527 0.14123 0.14448 0.14689 0.15328 0.16546 0.16948 0.17065 0.18214 0.18688 0.18997 0.19171 0.20366 0.20915 0.22766 0.22999 0.24783 0.24959 0.25442 0.26381 0.26881 0.27520 0.28313 0.29146 0.29633 0.30746 0.31028 0.32472 0.32991 0.34631 0.34912 0.35325 0.36831 0.37098 0.37843 0.38303 0.38723 0.39516 0.40617 0.40794 0.41472 0.42285 0.43382 0.44192 0.46044 0.46748 0.48542 0.49451 0.49700 0.50698 0.52597 0.54765 0.56733 0.58203 0.59238 0.60925 0.61156 0.63031 0.63723 0.65628 0.67010 0.67382 0.69323 0.70598 0.73680 0.75041 0.77186 0.79396 0.80814 0.83020 0.85012 0.85467 0.88126 0.89008 0.91382 0.92190 0.94468 0.94942 0.96723 0.99564 0.99854 1.02772 1.04901 1.05614 1.07988 1.08859 1.10148 1.10845 1.12231 1.12613 1.12806 1.15410 1.17210 1.19198 1.20814 1.25183 1.27231 1.30603 1.34495 1.39947 1.42562 1.51641 1.52860 1.73507 5.90000 5.91054 5.92283 8.63696 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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 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 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 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 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 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 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|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 0.74382 1.22405 0.97379 1.01278 1.07800 0.93206 1.79946 1.80229 1.78576 0.22820 0.22795 0.22913 0.87460 0.91055 0.70177 0.92527 0.99549 0.64723 1.13250 0.85922 0.96913 0.86061 1.25712 1.10187 1.02849 0.43073 0.40813 0.25406 1.15914 0.83116 0.81468 0.74156 0.94781 1.16502 1.00221 0.15303 0.44359 0.20448 1.15911 0.83125 0.81663 0.71211 0.95509 1.19144 0.97516 0.11725 0.48465 0.16653 1.17444 0.81390 0.73401 0.52333 0.74556 0.88971 0.89397 0.01844 0.03978 -0.00809 1.17443 0.81390 0.75712 0.40797 0.84412 0.88429 0.84291 -0.01858 -0.15215 -0.06214 1.17423 0.81426 0.72341 0.71630 0.92018 0.88796 0.90617 0.19447 0.20708 0.19686 1.17426 0.81421 0.72489 0.71323 0.92576 0.91295 0.86765 0.25774 0.20098 0.16128 1.17437 0.81402 0.75073 0.56540 0.84957 0.92197 0.84669 0.15330 0.13118 0.19589 1.17437 0.81403 0.75073 0.54513 0.86373 0.90712 0.84634 0.21282 0.03395 0.23755 1.17449 0.81442 0.79354 0.12005 0.84848 0.78845 0.85500 0.07092 0.13626 0.07713 1.17441 0.81412 0.75411 0.53245 0.85590 0.90264 0.84599 0.19148 -0.00979 0.17932 1.17441 0.81413 0.75425 0.52933 0.84502 0.91826 0.84183 0.09935 0.11598 0.15202 1.17442 0.81417 0.75465 0.53637 0.84782 0.92008 0.83594 0.12934 0.12543 0.10722 1.17428 0.81432 0.73239 0.60452 0.88533 0.86083 0.90167 0.12206 0.06822 0.17488 1.17451 0.81408 0.74006 0.75623 0.92988 0.92524 0.71563 0.24849 0.13136 0.11212 0.51077 0.27606 0.50553 0.21457 0.51232 0.28635 0.50967 0.24678 0.51037 0.27787 0.51060 0.25679 0.49875 0.21226 0.51824 0.24590 0.51604 0.24828 0.51658 0.26231 0.51674 0.26118 0.49392 0.21480 0.51621 0.25780 0.50073 0.23294 0.51200 0.24695 0.50978 0.22618 0.50846 0.20513 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 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 H -0.092221 -0.301849 -0.462672 -0.409226 0.174944 0.508138 -0.740929 -0.752943 -0.403132 -0.385760 0.321263 -0.240631 -0.244586 -0.245442 -0.338505 -0.547593 0.213176 0.279902 0.201336 0.243550 0.211758 0.232616 0.288992 0.235863 0.235675 0.221106 0.222074 0.291285 0.225987 0.266330 0.241048 0.264042 0.286404 0.00000 2.32858739e-02 -6.19559713e-01 6.48746509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0592 -1.5748 1.6489 2.2809 -101.4169 -96.8431 -103.5124 3.1400 2.2910 -5.8680 -0.8261 3.7477 -2.9216 3.1400 2.2910 -5.8680 137.2771 -3.2302 -12.9489 54.0828 -19.0897 -68.9007 34.6691 -7.7824 -4.0367 17.1974 -5056.3832 -1504.2859 -696.8858 290.2543 243.1260 219.6032 -35.3013 89.1345 -33.6097 -1058.0836 -898.7807 -369.8603 -101.2000 53.1090 59.3113 0 -1111.3443592 3.914E-9 1.165E-5 -0.6141891,2.7863503,-2.1721612,2.3345224,1.7033258,-4.3627292 C01 [X(C12H17Cl1N2O1)] 0.0232859 -0.6195597 0.6487465 @ -0.000006056 0.000003366 0.000009822 0.000000995 -0.000010387 0.000029850 0.000033070 0.000032725 0.000042761 -0.000017525 0.000017866 -0.000000580 -0.000006385 -0.000012945 -0.000001414 -0.000007544 -0.000002944 0.000007979 -0.000004455 0.000005848 -0.000010597 0.000004033 0.000013310 -0.000000248 0.000007984 0.000006601 -0.000007776 0.000000499 -0.000007108 -0.000000394 -0.000011689 0.000000278 -0.000064975 0.000002723 -0.000010517 -0.000004327 -0.000000590 0.000003468 -0.000001912 0.000001150 0.000006444 0.000004097 0.000002233 -0.000010992 0.000008992 0.000002908 0.000007852 -0.000022051 -0.000005052 -0.000008904 0.000007925 0.000002574 -0.000001774 -0.000000183 0.000006474 -0.000004069 0.000001562 0.000002174 -0.000002323 0.000001746 -0.000007855 -0.000010740 0.000003311 -0.000005074 0.000003212 0.000002854 -0.000007409 -0.000019130 -0.000005220 0.000000179 -0.000002761 -0.000000709 -0.000008749 -0.000002004 0.000002821 0.000004410 -0.000001632 -0.000002065 -0.000001090 0.000003649 0.000003525 0.000009081 0.000000435 0.000003214 0.000002335 0.000004038 -0.000000526 -0.000001905 0.000004638 0.000001062 0.000006088 0.000001119 -0.000008450 -0.000000783 0.000001703 0.000001342 0.000003252 -0.000008322 -0.000001436 223.5941999999999 AuxInfo=1/0/N:7,8,14,12,13,9,10,16,15,6,11,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s6;s2s3s4;s9;s10;s12s13;s4;s1s15;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000294322 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:7,8,14,12,13,9,10,16,15,6,11,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s6;s2s3s4;s9;s10;s12s13;s4;s1s15;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7763.inp" -scrdir="/scratch/" chk=000294322-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 000294322 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 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 1 34.9688527 15.9949146 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 1.0078250 3 0 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 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| 0.000203 0.000052 0.116778 0.029396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.403115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.3289045499 202 464 202 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 223.5941999999999 AuxInfo=1/0/N:7,8,14,12,13,9,10,16,15,6,11,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s6;s2s3s4;s9;s10;s12s13;s4;s1s15;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102580 0.000000 5.181465 2.350527 0.000000 3.237749 2.342128 2.348647 0.000000 6.557819 2.928225 1.491662 3.763780 0.000000 6.742911 3.138958 2.493275 4.368578 1.549821 0.000000 7.494789 3.099454 2.490807 4.390941 1.550848 2.588322 0.000000 7.290576 4.415053 2.433079 4.743288 1.556427 2.517255 2.533113 0.000000 7.907541 3.791965 3.739670 5.498834 2.597975 1.415980 2.955462 3.491750 0.000000 6.102127 3.639922 2.919081 4.371679 2.564391 1.419135 3.889959 3.187402 2.433022 0.000000 4.434160 1.270816 1.392978 1.405262 2.540661 3.116334 3.112119 3.779480 4.160437 3.423169 0.000000 8.442015 4.713716 4.891058 6.422581 3.895805 2.461279 4.364395 4.663514 1.414021 2.812457 5.175733 0.000000 6.775833 4.591573 4.294103 5.485258 3.873095 2.464654 5.044934 4.439282 2.818596 1.410672 4.601901 2.438317 0.000000 7.942212 5.066177 5.123271 6.425986 4.402874 2.854973 5.243803 5.058422 2.452581 2.448486 5.368954 1.412117 1.414510 0.000000 2.821622 2.823580 3.710874 1.461414 5.019483 5.429679 5.468110 6.139368 6.394987 5.373235 2.486557 7.179248 6.283232 7.138468 0.000000 1.905644 3.698280 4.575478 2.501630 5.833171 5.909890 6.525217 6.912172 6.867180 5.504671 3.443510 7.395862 6.148180 7.080377 1.530361 0.000000 7.572275 3.542808 2.680051 4.391160 2.180059 3.529739 1.104681 2.775998 4.046113 4.712831 3.332009 5.457996 5.968859 6.287016 5.498769 6.717223 0.000000 7.316982 2.464588 2.794271 4.210926 2.192711 2.828506 1.101560 3.499529 2.979158 4.092092 2.897240 4.285054 5.122703 5.209252 5.044630 6.106475 1.792020 0.000000 8.525272 4.054237 3.454160 5.471448 2.205415 2.891896 1.104395 2.760290 2.840113 4.280805 4.164792 4.195075 5.279684 5.252040 6.545712 7.553380 1.784576 1.802351 0.000000 8.313440 5.110232 3.402952 5.747548 2.191366 2.754034 2.792411 1.102471 3.323156 3.561580 4.669875 4.417035 4.599414 4.963437 7.102148 7.856894 3.172244 3.791885 2.564854 0.000000 7.470017 4.795885 2.699461 4.833397 2.206306 3.494389 2.753499 1.107225 4.445632 4.188332 4.037467 5.695119 5.495161 6.144079 6.255633 7.186185 2.536983 3.781135 3.050220 1.789022 0.000000 6.924314 4.803445 2.686252 4.795666 2.210802 2.757288 3.508003 1.105294 3.900315 2.901832 4.023318 4.853562 4.092639 4.939819 6.208916 6.781063 3.780373 4.366213 3.796338 1.782947 1.803121 0.000000 5.065178 3.241038 1.021271 2.503327 2.155660 3.268750 3.157357 2.458358 4.583731 3.497584 2.089907 5.718455 4.888073 5.852324 3.962624 4.818760 3.065927 3.639397 4.060772 3.548352 2.428336 2.506865 0.000000 8.564542 4.008053 4.083783 5.888885 2.820436 2.182910 2.575911 3.710440 1.094244 3.432630 4.490803 2.165694 3.912521 3.434353 6.765417 7.421432 3.651763 2.542363 2.182919 3.406629 4.500761 4.373153 4.936810 0.000000 5.300565 3.734521 2.607136 3.831145 2.745740 2.176225 4.233060 3.165259 3.427193 1.096430 3.172601 3.908742 2.172716 3.439048 4.916243 4.989468 4.856004 4.515095 4.790907 3.798690 4.015965 2.626763 2.924808 4.342190 0.000000 9.420524 5.468836 5.843711 7.353382 4.771456 3.448872 4.978115 5.524854 2.175514 3.908551 6.071658 1.096147 3.434255 2.177656 8.034362 8.270548 6.077387 4.814952 4.640269 5.142032 6.517797 5.808303 6.701154 2.483793 5.004795 0.000000 6.602609 5.282043 4.938187 5.848358 4.738485 3.453277 6.016088 5.184622 3.914764 2.174887 5.184786 3.434280 1.096208 2.180403 6.563877 6.190409 6.880283 6.101837 6.311897 5.418408 6.203847 4.647495 5.405289 5.008679 2.497789 4.344221 0.000000 2.919435 3.247096 2.540814 1.021744 4.026669 4.706290 4.854700 4.700804 5.973580 4.538525 2.118457 6.890625 5.687655 6.777574 2.131628 2.844713 4.768283 4.878329 5.905982 5.770632 4.708116 4.574493 2.294846 6.435408 3.786249 7.884476 5.934668 0.000000 8.611036 6.003585 6.185688 7.357362 5.498574 3.950808 6.309054 6.108991 3.446831 3.443223 6.362180 2.181855 2.183996 1.095840 7.968871 7.763323 7.364798 6.228644 6.268087 5.960460 7.203910 5.932766 6.901168 4.337811 4.345548 2.514058 2.517290 7.706171 0.000000 3.800648 2.327932 3.885468 2.068932 4.981628 5.303212 5.186258 6.285478 6.061936 5.434153 2.511970 6.828982 6.276257 6.933763 1.106955 2.147054 5.298884 4.564364 6.223221 7.151823 6.458151 6.504646 4.367938 6.324123 5.194472 7.580466 6.677200 2.985022 7.748005 0.000000 2.998886 3.709314 4.398037 2.117883 5.766119 6.361691 6.099003 6.782404 7.352570 6.363616 3.293096 8.211900 7.336345 8.213352 1.105776 2.170766 5.947163 5.710933 7.197678 7.783832 6.736738 6.878685 4.475400 7.649043 5.841102 9.060274 7.606700 2.514286 9.061856 1.796265 0.000000 2.434098 4.431300 5.589764 3.459136 6.813366 6.848216 7.389727 7.956996 7.702025 6.469011 4.372604 8.162962 7.008358 7.851675 2.198591 1.100398 7.574170 6.865056 8.414344 8.884334 8.220482 7.863165 5.866744 8.217364 6.020322 8.970649 7.021132 3.852389 8.461884 2.528163 2.515532 0.000000 2.437554 3.442060 4.377564 2.758766 5.466893 5.276265 6.275976 6.580470 6.168045 4.734104 3.320363 6.545111 5.212790 6.123414 2.197998 1.099307 6.640306 5.855787 7.230685 7.449378 7.016416 6.396185 4.754164 6.820813 4.308546 7.417228 5.208562 3.146579 6.745903 2.540888 3.102935 1.817853 0.000000 C12H17ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:7,8,14,12,13,9,10,16,15,6,11,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,16.1/rA:33ClO1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s6;s2s3s4;s9;s10;s12s13;s4;s1s15;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6926030 0.2415722 0.2108827 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= 9045 NPrTT= 44937 LenC2= 8160 LenP2D= 26477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.01D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1111.00073503540 -1110.90779278985 0.092942245543 -1111.20677163414 -0.298978844289 -1111.14622837130 0.060543262843 -1111.30388913621 -0.157660764907 -1111.34338957328 -0.039500437074 -1111.34392414849 -0.000534575212 -1111.34415662714 -0.000232478652 -1111.34418429168 -0.000027664530 -1111.34436364349 -0.000179351818 -1111.34436293550 0.000000707988 -1111.34436401165 -0.000001076148 -1111.34436405132 -0.000000039670 -1111.34436408721 -0.000000035889 -1111.34436408919 -0.000000001981 -1111.34436408932 -0.000000000128 -1111.34436408931 0.000000000011 -1111.34436409 17 1.106717318950e+03 -4.992587826839e+03 1.583197239249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389104. 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= 20503 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= 8.83D-15 1.00D-09 XBig12= 2.15D+02 7.10D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 5.03D+01 2.19D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 1.55D-01 4.05D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 4.04D-05 4.75D-04. 58 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 8.43D-09 8.59D-06. 5 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 7.77D-13 1.12D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 6.58D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.182 4.331 152.676 -20.984 -0.288 131.122 259.768 9.301 261.365 -70.774 0.657 257.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1998.700S 2018-04-23T04:31:02.000+02:00 -100.68927 -18.72057 -14.01994 -14.01809 -10.01937 -9.96052 -9.95939 -9.94523 -9.90900 -9.90000 -9.89945 -9.89891 -9.89776 -9.89684 -9.89674 -9.87880 -9.16796 -6.99336 -6.98047 -6.97997 -0.95019 -0.85117 -0.83660 -0.77129 -0.76451 -0.71944 -0.67114 -0.66737 -0.65794 -0.62511 -0.58525 -0.55780 -0.54106 -0.53555 -0.51337 -0.50616 -0.46444 -0.44822 -0.42415 -0.40972 -0.40436 -0.40071 -0.39050 -0.38864 -0.37207 -0.36766 -0.36126 -0.35831 -0.34583 -0.34186 -0.33079 -0.32521 -0.32509 -0.31323 -0.30597 -0.28973 -0.28896 -0.26038 -0.25573 -0.22123 -0.21885 -0.21482 -0.20481 -0.20057 -0.03310 -0.03175 -0.02993 0.00904 0.04029 0.08347 0.09320 0.09618 0.10005 0.10202 0.10394 0.11536 0.12292 0.12657 0.13529 0.14123 0.14448 0.14691 0.15328 0.16546 0.16949 0.17066 0.18215 0.18686 0.19001 0.19172 0.20367 0.20916 0.22771 0.22996 0.24783 0.24960 0.25444 0.26382 0.26881 0.27521 0.28315 0.29148 0.29635 0.30748 0.31030 0.32474 0.32991 0.34636 0.34912 0.35326 0.36829 0.37097 0.37842 0.38304 0.38722 0.39518 0.40618 0.40795 0.41476 0.42290 0.43385 0.44195 0.46044 0.46747 0.48543 0.49448 0.49702 0.50698 0.52599 0.54758 0.56730 0.58201 0.59238 0.60925 0.61155 0.63032 0.63724 0.65629 0.67008 0.67387 0.69326 0.70594 0.73679 0.75041 0.77182 0.79394 0.80817 0.83022 0.85012 0.85464 0.88126 0.89008 0.91384 0.92190 0.94468 0.94944 0.96722 0.99563 0.99855 1.02772 1.04903 1.05616 1.07987 1.08858 1.10146 1.10844 1.12231 1.12611 1.12805 1.15410 1.17210 1.19198 1.20814 1.25185 1.27231 1.30602 1.34497 1.39947 1.42562 1.51644 1.52864 1.73507 5.90004 5.91051 5.92283 8.63696 22.32430 22.40713 22.48052 22.54856 22.56637 22.59561 22.60056 22.63413 22.65876 22.69357 22.70082 22.78958 31.47489 31.53725 41.57759 217.50749 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 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 H -0.092228 -0.301747 -0.462609 -0.409160 0.174883 0.507901 -0.741005 -0.752911 -0.402971 -0.385622 0.321096 -0.240643 -0.244679 -0.245433 -0.338539 -0.547553 0.213179 0.279940 0.201367 0.243547 0.211739 0.232621 0.288989 0.235875 0.235664 0.221107 0.222109 0.291284 0.225970 0.266352 0.241040 0.264038 0.286401 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 Cl O N N C C C C C C C C C C C C -0.092228 -0.301747 -0.173620 -0.117876 0.174883 0.507901 -0.046519 -0.065004 -0.167096 -0.149958 0.321096 -0.019536 -0.022570 -0.019463 0.168853 0.002886 0.00000 5.71800244e-02 -5.84471845e-01 6.78708364e-01 1.67182122e+02 4.33058285e+00 1.52675966e+02 -2.09836529e+01 -2.87770633e-01 1.31121627e+02 -6.2929 -0.0020 -0.0004 0.0021 5.1655 12.2157 13.3266 28.8222 39.6451 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 12.5436 28.7449 39.6396 57.4907 69.2441 102.4134 131.5124 147.6980 214.4657 228.0700 254.9543 265.6945 282.6598 292.1281 323.1961 332.1647 349.6357 362.5729 402.0670 409.1311 456.7781 506.6472 521.9417 552.6011 565.8634 595.2593 617.1697 699.0333 702.2971 713.9187 720.3171 770.9397 837.8101 849.2365 888.0288 913.6026 923.9616 930.6897 973.1790 975.1002 988.6859 990.3711 993.0111 1009.9799 1026.4280 1047.0349 1081.7255 1106.7167 1137.4978 1162.5355 1171.2950 1172.4194 1192.3032 1207.1264 1229.2752 1245.4314 1260.2946 1301.9951 1318.0042 1368.9550 1372.0342 1379.9730 1389.2673 1429.6058 1434.3771 1439.5418 1447.7316 1463.9294 1468.4267 1480.4424 1483.6344 1494.4484 1497.1357 1592.6424 1613.1828 1630.6335 2974.3076 2991.5212 2997.7920 3055.5679 3064.6961 3069.0730 3081.5649 3099.9634 3114.9982 3117.1365 3126.0354 3138.8034 3152.6492 3153.3884 3165.9693 3534.7020 3545.3469 8.0340 3.9256 4.4260 6.6634 6.8207 3.4506 3.5239 3.8259 2.1667 4.0957 1.2923 3.3409 2.2869 1.1886 2.2520 1.5392 2.7900 2.8430 2.8107 3.0441 2.4770 3.1089 1.4984 3.3391 3.1839 3.9279 6.3891 3.4867 1.8405 5.0309 6.7497 1.9266 2.1110 1.2519 2.6264 1.7155 1.8883 1.5246 1.9458 1.5798 2.0027 3.5862 1.5451 1.3690 2.4038 2.0117 1.6507 2.0587 2.0918 2.2506 1.1850 1.4205 1.1224 2.1252 1.7816 1.7220 2.9937 1.1907 1.3477 1.2900 1.2236 7.4324 1.2140 1.1659 2.1740 1.1014 1.3640 1.0657 1.1328 1.1220 1.8817 1.2292 1.6894 6.1334 6.1236 5.3399 1.0368 1.0360 1.0591 1.0842 1.0747 1.0993 1.0993 1.0984 1.1002 1.0848 1.0872 1.0933 1.1119 1.0955 1.0991 1.0775 1.0768 0.0007 0.0019 0.0041 0.0130 0.0193 0.0213 0.0359 0.0492 0.0587 0.1255 0.0495 0.1390 0.1077 0.0598 0.1386 0.1001 0.2010 0.2202 0.2677 0.3002 0.3045 0.4702 0.2405 0.6008 0.6007 0.8200 1.4338 1.0038 0.5348 1.5108 2.0634 0.6747 0.8730 0.5320 1.2203 0.8436 0.9498 0.7780 1.0858 0.8850 1.1534 2.0724 0.8977 0.8228 1.4921 1.2994 1.1380 1.4857 1.5947 1.7921 0.9578 1.1504 0.9401 1.8245 1.5862 1.5737 2.8015 1.1892 1.3793 1.4243 1.3572 8.3391 1.3805 1.4039 2.6353 1.3447 1.6844 1.3457 1.4392 1.4489 2.4404 1.6175 2.2311 9.1662 9.3891 8.3656 5.4041 5.4627 5.6077 5.9643 5.9472 6.1008 6.1507 6.2190 6.2899 6.2102 6.2597 6.3464 6.5111 6.4180 6.4906 7.9322 7.9747 0.3176 0.0912 1.6563 1.7165 13.5567 8.0336 4.9041 1.1200 0.3586 6.3948 0.0953 2.5119 0.8903 0.2411 3.7244 9.4626 6.7529 29.9933 0.1921 0.5244 13.8147 9.8966 195.2560 9.2397 8.7314 28.9344 0.0261 11.3155 51.8294 2.2672 23.8387 39.0625 17.2398 0.2098 3.7266 2.1038 3.1422 5.9015 11.7247 5.1279 0.8805 0.3983 0.5456 0.9257 13.9358 0.7359 9.2536 7.9917 4.5688 57.2982 9.5532 24.7398 6.5017 11.9753 14.5266 111.3816 170.9681 45.3391 2.7588 4.6763 39.1386 2.5093 41.6507 37.6104 9.8528 15.1810 32.4641 6.9273 11.7022 68.7266 8.1186 71.0814 427.0363 2.2171 4.6969 133.4129 29.4366 31.4431 49.9724 8.2243 17.3791 30.6340 43.3144 24.9355 8.2114 4.5499 1.2573 32.1177 16.8602 39.0624 14.5225 10.4043 21.5777 17 8 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 1 0.25 0.21 -0.03 -0.03 -0.08 0.01 0.00 -0.11 -0.01 -0.01 -0.14 0.02 0.01 -0.04 -0.02 -0.07 0.00 0.01 0.05 0.01 -0.04 0.03 -0.04 -0.03 -0.12 0.08 -0.02 -0.10 -0.05 0.06 -0.01 -0.11 0.00 -0.19 0.11 0.00 -0.18 -0.02 0.08 -0.22 0.06 0.05 -0.02 -0.12 0.04 0.15 -0.04 -0.06 0.11 -0.02 -0.05 0.02 0.00 -0.03 0.06 0.07 -0.05 0.04 0.01 -0.04 0.08 -0.06 -0.05 0.01 -0.07 -0.01 0.02 -0.16 -0.02 -0.10 0.12 -0.06 -0.07 -0.12 0.09 -0.22 0.18 -0.03 -0.20 -0.06 0.13 0.01 -0.10 0.03 -0.28 0.09 0.07 -0.08 -0.25 0.01 -0.09 -0.02 0.15 0.15 -0.02 -0.05 0.24 -0.13 -0.17 -0.06 -0.02 -0.05 0.05 0.01 0.02 0.01 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