Gaussian 09 GINC-KIMIK2124 CBGUSER 000080850 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 315.6680999999998 0 1 AuxInfo=1/0/N:12,21,19,20,15,16,13,17,11,10,9,18,14,1,7,8,5,6,3,4,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s9;s7;s9;s8s11;s10;s10;s13;s1s14s17;s15;s16;s19s20;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12698.inp" -scrdir="/scratch/" chk=000080850.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080850 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 5 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 18 3 4 7 9 8 8 10 12 14 11 13 15 16 14 22 23 24 25 17 26 18 19 27 20 28 18 29 21 30 21 31 32 1.7287 1.4517 1.4515 1.7423 1.7726 1.253 1.253 1.4277 1.4967 1.4236 1.3815 1.3817 1.3949 1.3948 1.3949 1.0862 1.0931 1.0953 1.0938 1.3949 1.0854 1.3949 1.3949 1.0862 1.3949 1.0869 1.3949 1.0871 1.3949 1.0862 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 10 5 5 6 2 2 11 7 7 15 9 9 14 7 7 7 23 23 24 9 9 17 8 8 11 10 10 19 10 10 20 13 13 18 1 1 14 15 15 21 16 16 21 19 19 20 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 7 9 7 9 9 10 12 12 6 14 14 11 13 13 15 16 16 14 22 22 23 24 25 24 25 25 17 26 26 11 18 18 19 27 27 20 28 28 18 29 29 14 17 17 21 30 30 21 31 31 20 32 32 119.2717 109.9141 106.9713 109.4944 106.9913 102.87 116.7187 116.2677 116.9538 122.3103 118.843 118.8467 119.0719 119.0097 121.9183 119.9983 119.9986 120.0031 119.0403 119.7599 121.1998 111.0685 109.9992 109.8939 108.8643 109.7005 107.2294 119.0483 122.0222 118.9282 118.3704 121.6253 120.0042 119.9893 121.4765 118.5069 120.004 120.5569 119.4391 119.9923 119.0736 120.9341 121.7614 118.242 119.9966 120.0129 119.9894 119.9967 120.0028 120.0041 119.9932 119.9879 119.9993 120.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 7 7 2 2 12 12 2 2 2 10 10 10 5 5 6 6 2 2 13 13 2 2 11 11 7 7 16 16 7 7 15 15 9 9 22 22 9 9 26 26 8 8 11 11 10 10 27 27 10 10 28 28 13 13 29 29 15 15 30 30 16 16 31 31 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 10 12 10 12 10 12 11 13 11 13 11 13 15 16 15 16 23 24 25 23 24 25 11 18 11 18 14 22 14 22 17 26 17 26 19 27 19 27 20 28 20 28 8 18 8 18 18 29 18 29 1 17 1 17 21 30 21 30 21 31 21 31 1 14 1 14 20 32 20 32 19 32 19 32 -53.654 161.8263 173.5085 28.9888 60.001 -84.5187 25.6605 -154.2105 154.5486 -25.3224 -90.1263 90.0027 -84.2786 95.6761 59.995 -120.0503 65.793 -173.6143 -55.7801 -78.6418 41.951 159.7852 -0.0001 179.9135 179.9758 -0.1106 -179.8734 0.0854 -0.0063 179.9525 179.8861 -0.5354 0.0189 179.5974 179.9498 -1.9786 -0.0049 178.0667 -179.9401 0.0389 0.0146 179.9936 179.9019 -0.0132 -0.0563 -179.9714 -0.012 179.8803 -179.6037 0.2885 0.1202 -179.8924 -179.9676 0.0198 -0.0058 179.6391 -178.1342 1.5107 -0.0137 179.9969 -179.9929 0.0177 179.9807 -0.0071 0.0905 -179.8973 0.0067 179.9313 -179.6382 0.2864 0.003 -179.9215 179.9924 0.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 10782 LenP2D= 34272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.50D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00358 0.00498 0.00656 0.00894 0.01405 0.01712 0.01931 0.02041 0.02131 0.02144 0.02155 0.02157 0.02159 0.02164 0.02168 0.02169 0.02179 0.02190 0.02223 0.02244 0.02270 0.02332 0.02416 0.06169 0.06674 0.07682 0.09367 0.09387 0.09721 0.11642 0.13272 0.15584 0.15759 0.15911 0.15961 0.15987 0.16000 0.16024 0.16053 0.16103 0.16110 0.16256 0.17499 0.18871 0.21288 0.21749 0.22044 0.22104 0.22635 0.23624 0.24414 0.24533 0.24696 0.24899 0.25092 0.28859 0.30984 0.31842 0.34028 0.34283 0.34410 0.34634 0.35140 0.35223 0.35251 0.35268 0.35296 0.35336 0.35362 0.35865 0.39250 0.41307 0.42098 0.42417 0.42867 0.43536 0.44877 0.45205 0.46430 0.46538 0.47006 0.47367 0.48485 0.48670 0.51027 0.56431 0.78309 0.81995 0.95168 RFO step: Lambda=-1.71007168D-08. 1 2 0.00053641 0.00000008 0.00000009 0.00000008 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 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 3.40504 3.06852 3.08117 3.86594 3.58686 2.43775 2.42915 2.69684 2.79706 2.81549 2.64333 2.65723 2.69619 2.69873 2.67072 2.06822 2.10045 2.08854 2.08317 2.66387 2.06914 2.68052 2.66525 2.06875 2.66019 2.06633 2.67093 2.06628 2.67353 2.07032 2.67855 2.06939 2.06943 2.14225 1.86728 1.86604 1.85635 1.85560 1.85991 1.92051 1.85330 2.08232 2.17979 2.03802 2.06483 2.07270 2.06213 2.14832 2.15610 2.04376 2.08270 2.05915 2.13208 2.09182 2.01826 1.86815 1.88694 1.89545 1.90276 1.88848 2.06326 2.09891 2.12035 2.02547 2.15432 2.10338 2.09460 2.10480 2.08355 2.09498 2.07345 2.11473 2.10157 2.10184 2.07976 2.15160 2.04068 2.08978 2.10217 2.08741 2.09357 2.10238 2.08580 2.09487 2.08904 2.09638 2.09772 -1.06830 2.93859 2.89757 0.62128 0.92307 -1.35322 0.54232 -2.60676 2.85827 -0.29081 -1.44990 1.68420 -1.97765 1.20238 0.16954 -2.93362 1.31226 -2.85664 -0.82581 -0.86758 1.24671 -3.00565 -0.54964 2.59620 2.55834 -0.57900 3.09922 -0.06004 -0.03449 3.08943 -3.13285 0.04733 0.00091 -3.10209 -3.09289 0.02465 0.00945 3.12700 3.12193 -0.01405 0.01709 -3.11889 -3.09859 0.03888 0.06025 -3.08546 0.02875 -3.10582 3.13125 -0.00332 -0.06748 3.12651 3.07854 -0.01065 -0.02917 3.12138 3.13617 0.00354 -0.02415 3.13475 3.11170 -0.01259 -3.11645 -0.02399 0.01820 3.11067 0.02225 -3.12886 -3.12833 0.00374 0.00457 -3.12750 3.12876 -0.00331 -0.00001 0.00003 0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00005 -0.00016 -0.00003 -0.00015 -0.00002 0.00010 0.00009 0.00009 0.00008 0.00017 0.00016 0.00034 0.00030 0.00017 0.00012 -0.00008 -0.00005 -0.00004 0.00010 0.00012 0.00014 -0.00022 -0.00023 -0.00030 -0.00031 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00007 -0.00007 -0.00002 -0.00003 0.00007 0.00012 0.00003 0.00008 0.00000 0.00002 0.00002 0.00003 0.00009 0.00008 0.00004 0.00003 -0.00015 0.00003 -0.00016 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00006 -0.00004 0.00010 -0.00007 0.00011 -0.00007 0.00002 0.00004 0.00004 0.00005 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 0.00001 0.00004 -0.00035 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00010 0.00007 -0.00003 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-0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00002 0.00009 0.00012 -0.00013 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00009 0.00010 0.00006 0.00009 -0.00002 -0.00015 0.00003 0.00002 0.00005 0.00004 0.00002 -0.00006 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00016 -0.00025 -0.00017 -0.00026 -0.00012 -0.00021 0.00051 0.00058 0.00042 0.00049 0.00045 0.00052 0.00018 0.00007 0.00026 0.00016 0.00006 0.00008 0.00011 -0.00003 -0.00001 0.00002 -0.00012 -0.00027 -0.00023 -0.00038 -0.00003 -0.00001 -0.00011 -0.00009 -0.00007 -0.00005 0.00000 0.00003 -0.00015 -0.00012 -0.00005 -0.00001 0.00014 0.00013 0.00004 0.00003 -0.00008 0.00008 -0.00010 0.00006 0.00014 0.00011 0.00011 0.00008 -0.00018 0.00022 -0.00035 0.00006 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00021 -0.00017 0.00025 -0.00014 0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00002 3.40502 3.06861 3.08130 3.86581 3.58688 2.43776 2.42917 2.69684 2.79704 2.81546 2.64337 2.65723 2.69620 2.69872 2.67071 2.06822 2.10046 2.08854 2.08318 2.66389 2.06915 2.68056 2.66524 2.06876 2.66021 2.06633 2.67092 2.06628 2.67356 2.07032 2.67855 2.06939 2.06943 2.14216 1.86738 1.86610 1.85645 1.85557 1.85976 1.92054 1.85332 2.08236 2.17982 2.03804 2.06477 2.07270 2.06215 2.14831 2.15608 2.04377 2.08271 2.05916 2.13206 2.09183 2.01828 1.86817 1.88697 1.89545 1.90270 1.88848 2.06326 2.09892 2.12034 2.02550 2.15431 2.10337 2.09459 2.10478 2.08356 2.09498 2.07347 2.11473 2.10158 2.10182 2.07976 2.15156 2.04071 2.08978 2.10217 2.08743 2.09355 2.10238 2.08579 2.09488 2.08904 2.09637 2.09774 -1.06847 2.93834 2.89740 0.62102 0.92295 -1.35343 0.54283 -2.60618 2.85868 -0.29032 -1.44945 1.68472 -1.97748 1.20245 0.16980 -2.93346 1.31232 -2.85656 -0.82570 -0.86761 1.24670 -3.00563 -0.54975 2.59593 2.55811 -0.57939 3.09919 -0.06006 -0.03460 3.08934 -3.13292 0.04729 0.00091 -3.10207 -3.09305 0.02454 0.00940 3.12699 3.12208 -0.01392 0.01713 -3.11887 -3.09867 0.03896 0.06015 -3.08540 0.02888 -3.10572 3.13136 -0.00324 -0.06766 3.12673 3.07820 -0.01059 -0.02915 3.12140 3.13615 0.00352 -0.02416 3.13473 3.11170 -0.01260 -3.11624 -0.02416 0.01845 3.11053 0.02227 -3.12883 -3.12831 0.00378 0.00454 -3.12754 3.12875 -0.00333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000007 0.001951 0.000536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.625945e-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 2 2 2 5 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 18 3 4 7 9 8 8 10 12 14 11 13 15 16 14 22 23 24 25 17 26 18 19 27 20 28 18 29 21 30 21 31 32 1.8019 1.6238 1.6305 2.0458 1.8981 1.29 1.2855 1.4271 1.4801 1.4899 1.3988 1.4061 1.4268 1.4281 1.4133 1.0945 1.1115 1.1052 1.1024 1.4097 1.0949 1.4185 1.4104 1.0947 1.4077 1.0935 1.4134 1.0934 1.4148 1.0956 1.4174 1.0951 1.0951 -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 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 3 3 3 4 4 7 2 2 10 5 5 6 2 2 11 7 7 15 9 9 14 7 7 7 23 23 24 9 9 17 8 8 11 10 10 19 10 10 20 13 13 18 1 1 14 15 15 21 16 16 21 19 19 20 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 7 9 7 9 9 10 12 12 6 14 14 11 13 13 15 16 16 14 22 22 23 24 25 24 25 25 17 26 26 11 18 18 19 27 27 20 28 28 18 29 29 14 17 17 21 30 30 21 31 31 20 32 32 122.7419 106.9875 106.9163 106.3613 106.3178 106.5647 110.037 106.1863 119.3079 124.8927 116.7701 118.3062 118.7572 118.1515 123.0899 123.5354 117.0989 119.3297 117.9804 122.1595 119.8524 115.6381 107.0369 108.1135 108.6014 109.0203 108.2018 118.2158 120.2588 121.4873 116.0511 123.4337 120.5148 120.0116 120.5959 119.3784 120.0337 118.8002 121.1653 120.4112 120.4264 119.1612 123.2776 116.9225 119.7358 120.4455 119.5997 119.9528 120.4576 119.5076 120.0273 119.6932 120.1138 120.1907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 7 7 2 2 12 12 2 2 2 10 10 10 5 5 6 6 2 2 13 13 2 2 11 11 7 7 16 16 7 7 15 15 9 9 22 22 9 9 26 26 8 8 11 11 10 10 27 27 10 10 28 28 13 13 29 29 15 15 30 30 16 16 31 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 10 12 10 12 10 12 11 13 11 13 11 13 15 16 15 16 23 24 25 23 24 25 11 18 11 18 14 22 14 22 17 26 17 26 19 27 19 27 20 28 20 28 8 18 8 18 18 29 18 29 1 17 1 17 21 30 21 30 21 31 21 31 1 14 1 14 20 32 20 32 19 32 19 -61.2093 168.369 166.0185 35.5968 52.8881 -77.5336 31.0727 -149.3563 163.7666 -16.6624 -83.0732 96.4978 -113.3111 68.8911 9.7138 -168.0839 75.187 -163.6733 -47.3155 -49.7086 71.4312 -172.2111 -31.4919 148.7515 146.582 -33.1745 177.5723 -3.4402 -1.9762 177.0113 -179.4991 2.7119 0.052 -177.7369 -177.2097 1.4125 0.5415 179.1637 178.8737 -0.8049 0.9792 -178.6994 -177.5364 2.2278 3.4519 -176.7839 1.647 -177.9505 179.4074 -0.1901 -3.8664 179.1359 176.3875 -0.6102 -1.6715 178.8416 179.6895 0.2026 -1.3838 179.6081 178.287 -0.7211 -178.5596 -1.3745 1.0429 178.228 1.2751 -179.2706 -179.2398 0.2145 0.2616 -179.1923 179.2645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.6680999999998 AuxInfo=1/0/N:12,21,19,20,15,16,13,17,11,10,9,18,14,1,7,8,5,6,3,4,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s9;s7;s9;s8s11;s10;s10;s13;s1s14s17;s15;s16;s19s20;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.263701 0.000000 6.839577 1.451748 0.000000 6.819519 1.451488 2.505000 0.000000 4.314618 5.202752 4.861168 6.421216 0.000000 2.572245 6.274869 6.339012 7.249491 2.195123 0.000000 6.867055 1.742304 2.620357 2.613489 5.755306 6.850447 0.000000 3.062180 5.141909 5.119873 6.207686 1.253004 1.253046 5.745833 0.000000 4.491248 1.772553 2.598417 2.598551 4.074899 4.697313 2.748336 3.684025 0.000000 6.750581 2.703850 3.116575 3.898056 5.097475 6.344095 1.427712 5.248940 3.183046 0.000000 4.023020 2.725885 2.930302 3.825887 2.693963 3.556150 3.517376 2.420597 1.381545 3.412436 0.000000 7.200612 2.753879 3.943433 2.967755 6.873636 7.638704 1.496689 6.659624 3.490207 2.493106 4.501155 0.000000 3.990953 2.725138 3.824323 2.927974 4.922905 4.958244 3.515401 4.212736 1.381675 4.118759 2.415811 3.713206 0.000000 2.733634 4.023915 4.304527 4.957521 2.305990 2.306070 4.714357 1.423577 2.392738 4.490945 1.394861 5.493461 2.789542 0.000000 5.827415 3.459177 4.014901 4.638824 4.558846 5.477180 2.444513 4.533916 3.190883 1.394929 3.160472 3.080131 3.903596 3.858921 0.000000 7.842612 3.565375 3.459177 4.787752 5.484936 7.059843 2.444388 5.923092 4.298706 1.394781 4.297327 3.565445 5.391526 5.414069 2.415998 0.000000 2.686324 4.023501 4.956735 4.302707 4.721966 4.154197 4.712866 3.730399 2.392958 5.048547 2.789778 4.868743 1.394873 2.415979 4.487786 6.317730 0.000000 1.728720 4.535578 5.149848 5.149354 3.582905 2.761028 5.210047 2.460637 2.763027 5.204760 2.416038 5.648001 2.415920 1.394880 4.468349 6.327304 1.394899 0.000000 6.187587 4.692731 4.977683 5.964078 4.436425 5.417244 3.721466 4.592784 4.310369 2.415900 3.892938 4.388187 5.061404 4.331101 1.394863 2.789591 5.405618 5.078377 0.000000 8.113704 4.771550 4.541320 6.080635 5.383477 7.013307 3.721470 5.968142 5.184196 2.415949 4.861333 4.741558 6.280739 5.760039 2.789826 1.394860 6.999512 6.771795 2.415910 0.000000 7.363618 5.236811 5.199119 6.580270 4.876573 6.240150 4.217551 5.350198 5.189168 2.789840 4.688026 5.075000 6.141972 5.282243 2.416190 2.416030 6.606664 6.223809 1.394931 1.394892 0.000000 4.899652 2.847284 2.542068 4.143498 2.391584 3.901286 3.551673 2.653759 2.139656 3.220775 1.086172 4.791832 3.391894 2.166814 3.194611 3.772050 3.875779 3.408252 3.727212 4.232512 4.212717 0.000000 6.400942 3.042043 4.382702 3.198464 6.662886 7.121272 2.147365 6.261366 3.211680 2.929840 4.258148 1.093093 3.083193 5.026506 3.037866 4.207682 4.079077 4.951655 4.358346 5.241364 5.302689 4.773267 0.000000 7.906971 3.698453 4.723990 4.009878 7.444061 8.254697 2.135644 7.295796 4.423096 2.659519 5.280286 1.095268 4.680963 6.230411 3.201052 3.498567 5.731190 6.426496 4.311359 4.536791 4.874172 5.475395 1.780073 0.000000 7.842639 2.942953 4.133187 2.646155 7.636421 8.407902 2.133221 7.412801 3.963627 3.385925 5.131161 1.093809 4.077789 6.178347 4.128298 4.304119 5.335786 6.264413 5.448173 5.582677 6.061892 5.430846 1.788121 1.762308 0.000000 4.828278 2.886424 4.179696 2.580564 5.987199 6.020211 3.581347 5.298120 2.162782 4.474346 3.406440 3.418083 1.085432 3.874825 4.429777 5.772692 2.142092 3.392213 5.703682 6.799460 6.770408 4.294969 2.757288 4.428021 3.540672 0.000000 5.089840 3.498470 4.347828 4.476127 4.690374 5.186441 2.694048 4.368778 2.850684 2.169744 3.018138 2.952876 3.200368 3.489588 1.086156 3.409785 3.648242 3.778437 2.138114 3.875398 3.389959 3.413058 2.529014 3.230737 3.986377 3.701533 0.000000 8.651819 3.655848 3.351838 4.722634 6.193728 7.878897 2.678075 6.691819 4.767139 2.160571 4.901242 3.801010 5.892713 6.139458 3.404666 1.086863 6.956661 7.062505 3.876416 2.148756 3.397158 4.313303 4.636588 3.746967 4.298660 6.161183 4.316658 0.000000 2.833946 4.870178 5.909780 4.909998 5.696897 4.836601 5.490365 4.621144 3.374290 5.917115 3.876783 5.396217 2.145040 3.407367 5.316402 7.238344 1.087110 2.164850 6.237013 7.939064 7.502237 4.962680 4.489142 6.232213 5.774644 2.448179 4.372700 7.873111 0.000000 5.787677 5.465751 5.831334 6.687307 4.460181 5.062641 4.596162 4.461556 4.780495 3.400185 4.255495 5.098981 5.339019 4.347249 2.154079 3.875769 5.412359 4.948646 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74385 1.22398 0.97515 1.00864 1.10195 0.91332 1.78528 1.80321 1.79955 0.22833 0.22670 0.22736 0.70608 0.93599 0.88540 0.57079 0.89148 0.86006 0.74091 1.22755 0.97542 1.00569 1.14679 0.40855 1.79894 1.80017 1.79973 0.20869 0.20741 0.20815 0.73859 0.75402 0.74356 0.48165 0.26052 0.35559 1.13256 0.85901 0.96100 1.02179 1.23744 1.18697 0.97789 0.44546 0.42314 0.27675 1.13254 0.85903 0.95872 1.02275 1.23622 0.94114 1.23055 0.45452 0.25592 0.45317 1.13268 0.85887 0.98682 0.92208 1.18345 1.15806 0.97745 0.34573 0.34497 0.27352 1.13270 0.85883 0.98796 0.92536 0.92433 1.25481 1.13763 0.20405 0.39248 0.35788 1.15931 0.83085 0.80575 0.86770 1.12780 0.93196 0.98416 0.41845 0.13127 0.23888 1.15950 0.83051 0.89537 0.58866 0.97844 1.01270 0.98604 0.11547 0.21372 0.20844 1.17423 0.81378 0.74479 0.53863 0.86041 0.92434 0.88724 0.03249 0.05237 0.13006 1.17432 0.81401 0.75845 0.33039 0.89772 0.81484 0.88709 0.02379 -0.15721 0.04797 1.17433 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0.21151 0.51945 0.24133 0.51878 0.23971 0.51909 0.23754 -1.4647 -0.3408 6.0374 6.2218 -138.1635 -140.5065 -139.3226 -18.3980 -0.2792 -7.3219 1.1674 -1.1756 0.0083 -18.3980 -0.2792 -7.3219 -104.3136 99.1836 8.8674 -31.4315 -7.1258 3.8933 -4.3018 12.5571 39.0365 25.6071 -5027.0995 -2630.1560 -1034.7158 -186.4573 -61.3896 -237.4770 -62.7018 -151.7773 -39.4198 -1271.6202 -979.7252 -598.9343 -62.9050 -17.3501 -32.2340 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 0 315.6680999999998 AuxInfo=1/0/N:12,21,19,20,15,16,13,17,11,10,9,18,14,1,7,8,5,6,3,4,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s9;s7;s9;s8s11;s10;s10;s13;s1s14s17;s15;s16;s19s20;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.487335 0.000000 7.158984 1.623792 0.000000 7.092838 1.630486 2.856413 0.000000 4.409360 5.391844 5.040600 6.750697 0.000000 2.967406 6.372292 6.548994 7.559412 2.283342 0.000000 7.334392 2.045770 2.960228 2.953454 6.185285 6.872115 0.000000 3.240052 5.301288 5.344109 6.537893 1.290004 1.285451 6.007970 0.000000 4.589847 1.898082 2.834261 2.828473 4.154212 4.731998 3.162592 3.747121 0.000000 7.060909 2.867478 3.355390 4.156927 5.444323 6.084771 1.427106 5.317702 3.409538 0.000000 4.144474 2.848506 3.149097 4.100348 2.772977 3.562411 3.836440 2.463053 1.398791 3.560247 0.000000 7.415833 2.839752 4.166260 3.060129 7.114161 7.419091 1.480140 6.699849 3.634702 2.509067 4.574509 0.000000 4.077293 2.845776 4.058311 3.063762 5.008165 5.078979 3.977666 4.318676 1.406147 4.408091 2.466079 3.938627 0.000000 2.839648 4.162593 4.538588 5.225916 2.369651 2.385050 5.038029 1.489894 2.410182 4.639558 1.413282 5.565396 2.830727 0.000000 6.666225 3.927062 4.608709 5.105560 5.524777 5.644813 2.514362 5.158951 3.892847 1.426762 3.883092 2.949076 4.634812 4.591804 0.000000 7.648852 3.357189 3.119798 4.833890 5.147894 6.222924 2.435755 5.357462 4.025439 1.428105 3.829274 3.787534 5.265285 4.975167 2.463995 0.000000 2.747851 4.160653 5.199616 4.460457 4.781855 4.335593 5.161117 3.840529 2.416344 5.333366 2.837170 5.080596 1.409657 2.449197 5.267489 6.155350 0.000000 1.801868 4.688046 5.403473 5.376801 3.632556 2.956248 5.605512 2.561376 2.790236 5.430139 2.458705 5.788859 2.449886 1.418468 5.244045 6.035861 1.413396 0.000000 6.913936 5.048712 5.434957 6.376744 5.332336 5.351385 3.786648 5.053700 4.814154 2.457202 4.412545 4.352528 5.631554 4.892978 1.410389 2.831862 6.037530 5.701680 0.000000 7.833114 4.607966 4.238571 6.151354 4.911443 5.926046 3.733497 5.224458 4.899261 2.456328 4.338091 4.955598 6.137012 5.223550 2.831746 1.407712 6.798009 6.406627 2.448957 0.000000 7.489381 5.330963 5.284732 6.825649 5.011699 5.487266 4.266408 5.074856 5.250420 2.841181 4.613275 5.189861 6.305285 5.190462 2.452135 2.452270 6.752336 6.258150 1.414771 1.417430 0.000000 5.013081 2.987906 2.756208 4.468033 2.458626 3.826342 3.831117 2.642106 2.187280 3.344012 1.094456 4.864836 3.461746 2.176021 3.855389 3.200810 3.930838 3.447314 4.198233 3.581022 4.069188 0.000000 6.595439 3.203934 4.656331 3.445306 6.821157 6.807179 2.202266 6.223060 3.380844 2.830842 4.293516 1.111512 3.409862 5.048179 2.803924 4.227123 4.354736 5.083122 4.171784 5.225869 5.211383 4.781182 0.000000 8.303556 3.820775 4.980120 4.032750 7.911828 8.161614 2.090665 7.514122 4.682957 2.844359 5.510483 1.105209 5.003295 6.476076 3.103733 4.068320 6.077402 6.733145 4.406967 5.134818 5.279390 5.705937 1.800182 0.000000 7.773100 2.809582 4.213319 2.431289 7.666867 8.065067 2.102518 7.272023 3.837709 3.404062 4.991936 1.102364 3.966480 6.021898 4.014272 4.537350 5.224723 6.127486 5.419375 5.813768 6.187379 5.345921 1.802586 1.788247 0.000000 4.937781 2.945371 4.350470 2.569763 6.068129 6.159453 4.039641 5.412680 2.174356 4.778697 3.448165 3.714782 1.094941 3.925288 5.093077 5.745603 2.190523 3.450754 6.248139 6.769887 6.996956 4.354594 3.255734 4.772131 3.468856 0.000000 6.500586 4.194577 5.189676 5.096208 6.110965 5.908889 2.783491 5.539861 4.016853 2.196377 4.243915 2.633493 4.431483 4.801215 1.094735 3.462005 5.000618 5.161207 2.168534 3.926402 3.438508 4.474887 2.168326 2.741257 3.698530 4.762422 0.000000 8.195918 3.171826 2.534511 4.572722 5.508580 6.870299 2.623664 5.872001 4.227133 2.177091 4.151602 4.086793 5.524457 5.435852 3.448329 1.093457 6.544991 6.512476 3.924971 2.184141 3.449781 3.440909 4.712108 4.418096 4.615844 5.913222 4.359360 0.000000 2.837991 5.023758 6.160590 5.047078 5.735774 5.038870 5.979762 4.724498 3.415662 6.249183 3.930136 5.681826 2.178050 3.435252 6.099614 7.164199 1.093428 2.167803 6.897575 7.826819 7.713577 5.023342 4.873154 6.643299 5.725497 2.535320 5.684494 7.560154 0.000000 6.939828 5.945519 6.446778 7.191460 5.798806 5.403112 4.679481 5.363315 5.502114 3.448217 5.073523 5.002614 6.138147 5.297863 2.171611 3.927355 6.351747 5.954071 1.095565 3.442521 2.179357 4.987676 4.641709 4.980252 6.088972 6.766162 2.488581 5.020357 7.112698 0.000000 8.498414 5.271079 4.582902 6.833331 5.095491 6.379335 4.602480 5.645838 5.633267 3.446571 4.957510 5.915138 6.944875 5.830847 3.926818 2.167806 7.594017 7.113371 3.442145 1.095074 2.182147 4.042865 6.255421 6.093534 6.703446 7.604792 5.021466 2.513040 8.653175 4.348761 0.000000 7.926283 6.365631 6.218742 7.886937 5.263351 5.636853 5.361300 5.395363 6.167121 3.936274 5.378055 6.260859 7.205118 5.775376 3.443197 3.443387 7.518652 6.871880 2.180697 2.183918 1.095094 4.790963 6.232802 6.308801 7.272041 7.959087 4.339353 4.355840 8.468028 2.511204 2.516122 0.000000 0.3456555 0.2032183 0.1600786 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= 242 242 242 242 242 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 10694 LenP2D= 33622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.71D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1768.09365067149 -1767.60586225454 0.487788416951 -1768.36096544795 -0.755103193410 -1768.64759551852 -0.286630070573 -1768.57825141002 0.069344108507 -1768.64102120928 -0.062769799259 -1768.83922511838 -0.198203909101 -1768.83871650852 0.000508609855 -1768.84082053143 -0.002104022909 -1768.84088418562 -0.000063654191 -1768.84090437788 -0.000020192262 -1768.84090503424 -0.000000656351 -1768.84086460161 0.000040432625 -1768.84086495598 -0.000000354370 -1768.84086476265 0.000000193332 -1768.84086517708 -0.000000414427 -1768.84086520593 -0.000000028851 -1768.84086521688 -0.000000010952 -1768.84086521729 -0.000000000415 -1768.84086521741 -0.000000000118 -1768.84086521744 -0.000000000025 -1768.84086522 21 1.764819058890e+03 -8.236102535869e+03 2.666765221303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604724. IVT= 206598 IEndB= 206598 NGot= 4160749568 MDV= 3683863845 LenX= 3683863845 LenY= 3683801900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76270328e-01 -1.34083740e-01 2.37527771e+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 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.034095834 -0.008443791 0.025847861 0.017853717 0.068680255 0.088178960 -0.025948503 0.077293847 -0.152125981 -0.013142301 -0.174704442 0.023968510 -0.034023924 0.022268755 -0.034846461 0.040327684 0.021512237 0.009948584 -0.033481023 -0.001278454 0.030156843 0.001401808 0.004955047 -0.002866897 0.021415819 0.009513396 0.005480209 -0.001567004 -0.007976593 -0.004058877 -0.005895432 0.005766776 -0.008404336 0.001273730 0.000493779 -0.013049242 0.007577341 -0.011460966 0.014568225 -0.013274032 -0.014907585 0.002051349 0.009333769 0.004415046 0.012557140 -0.010747134 -0.001869235 -0.011303332 -0.001298997 -0.008786887 0.005848589 -0.003784810 -0.006111033 0.001599417 0.006540754 0.004265361 0.007607350 -0.006389607 0.005718170 -0.004954718 0.000637958 0.013241138 0.000678730 0.000765927 0.004830998 -0.005031084 0.007241575 -0.002570034 0.009763907 -0.002444044 0.005736942 -0.001232546 0.000642679 -0.005233896 -0.002480691 -0.004039257 -0.006106814 -0.001565521 0.003279276 -0.005612228 0.002570266 -0.001609947 -0.005569583 -0.002200396 0.004708551 -0.000292849 0.002599748 0.004349792 0.002736348 0.003738943 -0.004168015 0.003029934 -0.003355631 0.000367816 0.006466358 0.000311081 0.174704442 0.029984887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1768.92867214962 -1768.92868324438 -0.000011094763 -1768.92868047255 0.000002771837 -1768.92868342863 -0.000002956085 -1768.92868362140 -0.000000192765 -1768.92868364087 -0.000000019470 -1768.92868365200 -0.000000011134 -1768.92868365377 -0.000000001767 -1768.92868365382 -0.000000000048 -1768.92868365384 -0.000000000022 -1768.92868365388 -0.000000000044 -1768.92868365 11 1.762383482214e+03 -8.080504354014e+03 2.590953336531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604724. IVT= 206598 IEndB= 206598 NGot= 4160749568 MDV= 3683863845 LenX= 3683863845 LenY= 3683801900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V V V V V V -100.745223 -88.304005 -18.825267 -18.823145 -18.788735 -18.787639 -14.235951 -14.061196 -10.027633 -10.017123 -9.992496 -9.978573 -9.975561 -9.973197 -9.967975 -9.946032 -9.933525 -9.930909 -9.929322 -9.927408 -9.925262 -9.224022 -7.895997 -7.050465 -7.036133 -7.034862 -5.916312 -5.914125 -5.912392 -1.134984 -0.988646 -0.979846 -0.901675 -0.872004 -0.870808 -0.817672 -0.788684 -0.778486 -0.736971 -0.701569 -0.695830 -0.679340 -0.658404 -0.627870 -0.607609 -0.570957 -0.565099 -0.543699 -0.519612 -0.503317 -0.492715 -0.489454 -0.480919 -0.471944 -0.455323 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57.380855 80.067070 80.066055 105.854362 105.852766 105.851638 105.839709 495.421267 561.951461 1.762383482214D+03 PT10017.100S 2017-06-11T18:39:03.000+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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.112889 1.138046 -0.522004 -0.544553 -0.183633 -0.176028 -0.496133 0.011137 -0.158343 0.408618 -0.325761 -0.618469 -0.239588 0.589619 -0.288525 -0.360473 -0.177037 -0.430902 -0.241315 -0.203352 -0.234579 0.352758 0.220394 0.260815 0.275138 0.300112 0.257452 0.272750 0.276867 0.239224 0.241507 0.243365 0.00000 -18.78764 -14.23595 -14.06120 -10.02763 -10.01712 -9.99250 -9.97857 -9.97556 -9.97320 -9.96798 -9.94603 -9.93353 -9.93091 -9.92932 -9.92741 -9.92526 -9.22402 -7.89600 -7.05046 -7.03613 -7.03486 -5.91631 -5.91413 -5.91239 -1.13498 -0.98865 -0.97985 -0.90168 -0.87200 -0.87081 -0.81767 -0.78868 -0.77849 -0.73697 -0.70157 -0.69583 -0.67934 -0.65840 -0.62787 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74522 -88.30401 -18.82527 -18.82314 -18.78873 -18.78764 -14.23595 -14.06120 -10.02763 -10.01712 -9.99250 -9.97857 -9.97556 -9.97320 -9.96798 -9.94603 -9.93353 -9.93091 -9.92932 -9.92741 -9.92526 -9.22402 -7.89600 -7.05046 -7.03613 -7.03486 -5.91631 -5.91413 -5.91239 -1.13498 -0.98865 -0.97985 -0.90168 -0.87200 -0.87081 -0.81767 -0.78868 -0.77849 -0.73697 -0.70157 -0.69583 -0.67934 -0.65840 -0.62787 -0.60761 -0.57096 -0.56510 -0.54370 -0.51961 -0.50332 -0.49271 -0.48945 -0.48092 -0.47194 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10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22398 0.97512 1.00954 1.09953 0.92042 1.78305 1.80331 1.80056 0.22879 0.22675 0.22751 0.67362 0.93625 0.89511 0.56717 0.91791 0.91036 0.74110 1.22727 0.97908 1.00399 1.14577 0.61307 1.79651 1.79618 1.79718 0.21004 0.20858 0.20918 0.68567 0.69596 0.69930 0.51200 0.32062 0.40636 1.13288 0.85887 0.98318 1.01900 1.23075 1.14125 0.88361 0.48710 0.45401 0.31214 1.13287 0.85888 0.98175 1.01621 1.23277 0.82287 1.20077 0.49976 0.28844 0.48806 1.13279 0.85879 0.99462 0.93129 1.08410 1.28661 0.90790 0.35582 0.41169 0.21568 1.13280 0.85876 0.99641 0.92967 0.98039 1.17726 1.11776 0.29603 0.34989 0.32740 1.15988 0.83022 0.86590 0.88777 0.98889 0.92140 0.94986 0.41019 0.08332 0.18736 1.15966 0.83050 0.89330 0.64799 0.96766 0.99014 0.95288 0.24237 0.19813 0.10976 1.17444 0.81387 0.74529 0.60657 0.80255 0.91011 0.85948 0.02465 0.00343 0.15570 1.17440 0.81406 0.76274 0.36353 0.82381 0.81975 0.92916 0.14309 -0.09194 -0.06418 1.17437 0.81391 0.75829 0.57741 0.88984 0.90300 0.82334 0.07894 0.09964 0.18624 1.17424 0.81434 0.73283 0.72069 0.94753 0.92562 0.82129 0.21492 0.20673 0.11969 1.17441 0.81401 0.75853 0.55972 0.88467 0.93040 0.79114 0.00453 0.19125 0.13959 1.17436 0.81391 0.76407 0.34770 0.90918 0.79530 0.87156 -0.21798 -0.03213 0.03025 1.17437 0.81406 0.75250 0.54032 0.77379 0.92468 0.91619 0.22784 0.03952 0.15922 1.17441 0.81403 0.75830 0.54564 0.76743 0.92294 0.91365 0.21617 0.04649 0.15832 1.17439 0.81406 0.75646 0.52707 0.90475 0.88409 0.82378 0.06427 0.02465 0.20053 1.17447 0.81391 0.74399 0.72339 0.78970 0.91799 0.83241 -0.00746 0.16160 0.17627 1.17442 0.81412 0.75544 0.53993 0.77387 0.91407 0.91622 0.22615 0.01500 0.09759 1.17442 0.81415 0.75669 0.53045 0.76934 0.91968 0.91487 0.21592 0.01655 0.10570 1.17443 0.81416 0.75797 0.54043 0.76301 0.94369 0.88919 0.20121 0.14502 0.00299 0.49719 0.17094 0.51123 0.28141 0.50406 0.23039 0.50462 0.21055 0.50385 0.19420 0.51558 0.24767 0.50787 0.19859 0.50795 0.21518 0.51476 0.25132 0.51432 0.24437 0.51445 0.24609 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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.057185 0.952143 -0.502781 -0.522386 -0.179285 -0.166371 -0.284799 0.007610 -0.096091 0.325568 -0.304987 -0.677869 -0.248251 0.543770 -0.322478 -0.317383 -0.174059 -0.326269 -0.226808 -0.217776 -0.232092 0.331875 0.207359 0.265551 0.284835 0.301953 0.236742 0.293547 0.276871 0.233918 0.241306 0.239453 0.00000 1.75242804e-02 -6.39630063e-02 2.19003806e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0445 -0.1626 5.5665 5.5691 -143.0428 -141.4493 -137.1916 -20.2942 -3.1857 -8.5585 -2.4816 -0.8881 3.3696 -20.2942 -3.1857 -8.5585 -21.4117 103.0064 29.9165 -16.0387 -10.3736 10.7381 -18.2140 20.5265 35.4535 21.6866 -5170.8909 -2897.6642 -1145.9085 -137.7313 -1.9177 -295.8939 -75.6176 -51.1653 -26.2467 -1376.5722 -1013.3336 -647.3663 -87.5508 7.3646 -58.1411 0 -1768.9286837 3.507E-9 1.424E-5 -1.844972,-0.660264,2.5052359,-15.0882746,-2.3684937,-6.3630247 C01 [X(C13H11Cl1N2O4S1)] 0.0175243 -0.063963 2.1900381 @ -0.000003619 0.000003052 -0.000012545 0.000001955 0.000059456 0.000031301 -0.000004243 -0.000011124 -0.000028635 0.000001749 -0.000063053 0.000014065 -0.000005396 0.000000644 -0.000004941 0.000001528 0.000006543 0.000007983 0.000023255 0.000004739 0.000012246 0.000000095 -0.000024449 -0.000033049 -0.000017416 -0.000019001 0.000013325 -0.000009248 -0.000012011 -0.000006338 0.000015351 0.000005415 -0.000002379 -0.000007240 0.000010309 -0.000006706 -0.000005992 0.000002703 -0.000002824 -0.000019019 0.000037882 -0.000008810 0.000002970 0.000010524 0.000003349 -0.000003299 -0.000008564 -0.000001199 0.000015007 0.000012903 -0.000009487 0.000011306 -0.000006875 0.000036214 0.000001530 -0.000008089 0.000000561 -0.000000807 0.000001873 -0.000003356 -0.000005699 0.000004479 -0.000016394 -0.000004099 -0.000006695 -0.000000789 0.000004877 0.000000806 0.000007794 0.000001874 0.000003163 0.000006816 0.000008113 -0.000004226 0.000011588 0.000003591 0.000000066 0.000010366 0.000001256 0.000000416 0.000001234 -0.000003634 -0.000006727 -0.000000267 0.000002611 0.000003537 0.000004564 -0.000000776 0.000007973 -0.000006345 -0.000004133 -0.000006840 -0.000008604 -0.000002449 0.000001169 -0.000008738 315.6680999999998 AuxInfo=1/0/N:12,21,19,20,15,16,13,17,11,10,9,18,14,1,7,8,5,6,3,4,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s9;s7;s9;s8s11;s10;s10;s13;s1s14s17;s15;s16;s19s20;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000080850 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H11ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.6680999999998 0 1 AuxInfo=1/0/N:12,21,19,20,15,16,13,17,11,10,9,18,14,1,7,8,5,6,3,4,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s9;s7;s9;s8s11;s10;s10;s13;s1s14s17;s15;s16;s19s20;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12660.inp" -scrdir="/scratch/" chk=000080850-Freq.chk nprocshared=8 mem=31GB #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 000080850 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000197 0.000049 0.073722 0.029964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.449904e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.2388120378 248 572 248 84 84 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 32 32 32 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 0 315.6680999999998 AuxInfo=1/0/N:12,21,19,20,15,16,13,17,11,10,9,18,14,1,7,8,5,6,3,4,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s9;s7;s9;s8s11;s10;s10;s13;s1s14s17;s15;s16;s19s20;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.487334 0.000000 7.158983 1.623793 0.000000 7.092838 1.630487 2.856413 0.000000 4.409359 5.391843 5.040599 6.750696 0.000000 2.967406 6.372292 6.548993 7.559412 2.283342 0.000000 7.334393 2.045770 2.960229 2.953455 6.185285 6.872116 0.000000 3.240051 5.301288 5.344108 6.537893 1.290003 1.285451 6.007971 0.000000 4.589847 1.898082 2.834260 2.828473 4.154211 4.731999 3.162592 3.747122 0.000000 7.060908 2.867477 3.355391 4.156927 5.444322 6.084771 1.427106 5.317702 3.409538 0.000000 4.144474 2.848507 3.149097 4.100349 2.772976 3.562410 3.836441 2.463052 1.398792 3.560247 0.000000 7.415834 2.839752 4.166261 3.060129 7.114161 7.419091 1.480140 6.699849 3.634702 2.509066 4.574510 0.000000 4.077293 2.845776 4.058310 3.063762 5.008164 5.078979 3.977666 4.318676 1.406147 4.408090 2.466079 3.938626 0.000000 2.839648 4.162593 4.538588 5.225917 2.369650 2.385050 5.038030 1.489893 2.410182 4.639558 1.413282 5.565397 2.830727 0.000000 6.666225 3.927061 4.608709 5.105561 5.524776 5.644813 2.514363 5.158951 3.892847 1.426761 3.883092 2.949076 4.634811 4.591805 0.000000 7.648853 3.357190 3.119799 4.833891 5.147894 6.222924 2.435755 5.357463 4.025439 1.428106 3.829275 3.787535 5.265285 4.975168 2.463995 0.000000 2.747851 4.160653 5.199616 4.460457 4.781855 4.335594 5.161117 3.840529 2.416344 5.333366 2.837171 5.080596 1.409657 2.449198 5.267490 6.155351 0.000000 1.801868 4.688045 5.403473 5.376801 3.632556 2.956249 5.605512 2.561376 2.790236 5.430139 2.458705 5.788859 2.449885 1.418469 5.244045 6.035862 1.413396 0.000000 6.913936 5.048711 5.434957 6.376744 5.332336 5.351385 3.786649 5.053700 4.814154 2.457202 4.412545 4.352528 5.631553 4.892978 1.410389 2.831862 6.037531 5.701680 0.000000 7.833114 4.607966 4.238571 6.151355 4.911444 5.926046 3.733497 5.224458 4.899262 2.456328 4.338091 4.955598 6.137011 5.223550 2.831745 1.407711 6.798010 6.406627 2.448957 0.000000 7.489382 5.330963 5.284732 6.825650 5.011700 5.487266 4.266409 5.074857 5.250421 2.841182 4.613275 5.189861 6.305285 5.190462 2.452135 2.452270 6.752337 6.258151 1.414771 1.417430 0.000000 5.013081 2.987905 2.756207 4.468033 2.458626 3.826343 3.831118 2.642106 2.187280 3.344012 1.094456 4.864836 3.461745 2.176022 3.855389 3.200811 3.930838 3.447315 4.198233 3.581023 4.069189 0.000000 6.595439 3.203934 4.656332 3.445307 6.821156 6.807179 2.202266 6.223060 3.380845 2.830841 4.293517 1.111512 3.409861 5.048179 2.803924 4.227123 4.354736 5.083122 4.171783 5.225869 5.211383 4.781182 0.000000 8.303556 3.820775 4.980121 4.032750 7.911828 8.161614 2.090664 7.514122 4.682957 2.844359 5.510483 1.105209 5.003294 6.476077 3.103734 4.068320 6.077402 6.733145 4.406967 5.134818 5.279391 5.705937 1.800183 0.000000 7.773100 2.809582 4.213320 2.431290 7.666866 8.065067 2.102517 7.272023 3.837709 3.404062 4.991937 1.102363 3.966480 6.021899 4.014272 4.537350 5.224723 6.127486 5.419375 5.813767 6.187379 5.345921 1.802587 1.788246 0.000000 4.937782 2.945370 4.350470 2.569763 6.068128 6.159453 4.039641 5.412680 2.174356 4.778697 3.448165 3.714782 1.094942 3.925289 5.093077 5.745604 2.190523 3.450753 6.248139 6.769887 6.996957 4.354593 3.255734 4.772131 3.468857 0.000000 6.500586 4.194576 5.189677 5.096208 6.110965 5.908889 2.783491 5.539861 4.016854 2.196377 4.243915 2.633492 4.431482 4.801215 1.094736 3.462005 5.000618 5.161207 2.168535 3.926402 3.438508 4.474887 2.168325 2.741257 3.698530 4.762422 0.000000 8.195918 3.171826 2.534511 4.572722 5.508580 6.870299 2.623664 5.872001 4.227132 2.177091 4.151602 4.086793 5.524456 5.435852 3.448328 1.093457 6.544991 6.512475 3.924971 2.184141 3.449782 3.440909 4.712107 4.418095 4.615843 5.913221 4.359359 0.000000 2.837991 5.023758 6.160590 5.047078 5.735774 5.038871 5.979763 4.724498 3.415663 6.249183 3.930136 5.681827 2.178051 3.435252 6.099615 7.164200 1.093429 2.167803 6.897575 7.826819 7.713578 5.023343 4.873154 6.643299 5.725498 2.535320 5.684494 7.560154 0.000000 6.939828 5.945518 6.446779 7.191461 5.798806 5.403111 4.679481 5.363315 5.502115 3.448217 5.073523 5.002614 6.138146 5.297863 2.171611 3.927355 6.351747 5.954071 1.095565 3.442521 2.179357 4.987677 4.641708 4.980252 6.088971 6.766162 2.488582 5.020357 7.112698 0.000000 8.498413 5.271079 4.582902 6.833331 5.095491 6.379335 4.602480 5.645838 5.633267 3.446572 4.957510 5.915138 6.944875 5.830847 3.926818 2.167806 7.594017 7.113371 3.442144 1.095074 2.182147 4.042865 6.255420 6.093534 6.703445 7.604792 5.021467 2.513041 8.653175 4.348761 0.000000 7.926283 6.365631 6.218742 7.886937 5.263351 5.636852 5.361300 5.395363 6.167121 3.936274 5.378054 6.260859 7.205118 5.775376 3.443197 3.443386 7.518653 6.871881 2.180697 2.183918 1.095093 4.790963 6.232802 6.308801 7.272041 7.959087 4.339353 4.355840 8.468028 2.511204 2.516122 0.000000 C13H11ClN2O4S 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 0 315.6680999999998 AuxInfo=1/0/N:12,21,19,20,15,16,13,17,11,10,9,18,14,1,7,8,5,6,3,4,2/E:(3,4)(5,6)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s9;s7;s9;s8s11;s10;s10;s13;s1s14s17;s15;s16;s19s20;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3456555 0.2032183 0.1600786 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= 12246 NPrTT= 61897 LenC2= 10694 LenP2D= 33622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.71D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1768.11388653052 -1766.99257569405 1.121310836474 -1764.98799964332 2.004576050723 -1767.16867008703 -2.180670443707 -1766.26883571848 0.899834368549 -1768.63923437211 -2.370398653629 -1768.08550579323 0.553728578878 -1768.75917244464 -0.673666651405 -1768.89869482817 -0.139522383531 -1768.90652703013 -0.007832201957 -1768.92491255603 -0.018385525907 -1768.92795985336 -0.003047297330 -1768.92822651447 -0.000266661103 -1768.92825184435 -0.000025329888 -1768.92825573000 -0.000003885647 -1768.92825797121 -0.000002241212 -1768.92866438576 -0.000406414548 -1768.92866305990 0.000001325858 -1768.92866445330 -0.000001393396 -1768.92866359189 0.000000861408 -1768.92866502696 -0.000001435066 -1768.92866518724 -0.000000160281 -1768.92866519305 -0.000000005815 -1768.92866519362 -0.000000000569 -1768.92866519403 -0.000000000412 -1768.92866519407 -0.000000000036 -1768.92866519410 -0.000000000027 -1768.92866519 27 1.762383553354e+03 -8.080504726337e+03 2.590953695751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605128. IVT= 207002 IEndB= 207002 NGot= 4160749568 MDV= 3683863441 LenX= 3683863441 LenY= 3683801496 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= 30876 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407838. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.39D-14 1.01D-09 XBig12= 1.11D+03 2.19D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.39D-14 1.01D-09 XBig12= 4.84D+02 8.02D+00. 96 vectors produced by pass 2 Test12= 1.39D-14 1.01D-09 XBig12= 2.55D+00 2.04D-01. 96 vectors produced by pass 3 Test12= 1.39D-14 1.01D-09 XBig12= 3.59D-03 5.91D-03. 87 vectors produced by pass 4 Test12= 1.39D-14 1.01D-09 XBig12= 8.40D-07 7.09D-05. 17 vectors produced by pass 5 Test12= 1.39D-14 1.01D-09 XBig12= 9.32D-11 1.06D-06. 4 vectors produced by pass 6 Test12= 1.39D-14 1.01D-09 XBig12= 2.53D-14 3.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.006 -4.958 252.121 18.317 7.171 170.539 432.225 -34.980 643.645 89.809 12.848 466.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2302S 2017-06-11T18:44:06.000+02:00 -100.74522 -88.30401 -18.82527 -18.82315 -18.78875 -18.78763 -14.23596 -14.06119 -10.02763 -10.01712 -9.99249 -9.97857 -9.97555 -9.97319 -9.96797 -9.94603 -9.93352 -9.93090 -9.92931 -9.92740 -9.92526 -9.22402 -7.89600 -7.05046 -7.03613 -7.03486 -5.91631 -5.91413 -5.91239 -1.13499 -0.98864 -0.97985 -0.90167 -0.87200 -0.87080 -0.81767 -0.78868 -0.77849 -0.73697 -0.70156 -0.69582 -0.67934 -0.65840 -0.62786 -0.60761 -0.57095 -0.56510 -0.54369 -0.51960 -0.50332 -0.49271 -0.48945 -0.48092 -0.47194 -0.45532 -0.45298 -0.44503 -0.44392 -0.43025 -0.41676 -0.41253 -0.40377 -0.39755 -0.39656 -0.38849 -0.38422 -0.37281 -0.35272 -0.34082 -0.33832 -0.32623 -0.31282 -0.29840 -0.28736 -0.28548 -0.27677 -0.27590 -0.27124 -0.26486 -0.26057 -0.25693 -0.25459 -0.24867 -0.21208 -0.15912 -0.14005 -0.10849 -0.09202 -0.06051 -0.05823 -0.05443 -0.04061 -0.02871 0.00009 0.04055 0.04918 0.06438 0.07758 0.08138 0.08910 0.09240 0.10721 0.11368 0.12016 0.12582 0.13160 0.13942 0.15132 0.15534 0.16744 0.17075 0.17686 0.18491 0.18563 0.19635 0.19920 0.21542 0.22945 0.23790 0.24309 0.25807 0.26590 0.26635 0.28324 0.28521 0.29261 0.29754 0.29819 0.30916 0.31624 0.31773 0.33033 0.34017 0.34299 0.34827 0.35048 0.35531 0.35859 0.36610 0.36931 0.37474 0.38028 0.39554 0.40033 0.40619 0.41488 0.42432 0.43131 0.43961 0.45225 0.46324 0.46841 0.47092 0.47968 0.49600 0.50660 0.51615 0.52529 0.55034 0.55767 0.56007 0.57260 0.59255 0.59284 0.59706 0.60615 0.61278 0.62434 0.63160 0.64088 0.64337 0.65850 0.67235 0.67436 0.68899 0.69430 0.70660 0.71538 0.72979 0.74726 0.76746 0.77276 0.79121 0.81542 0.82497 0.83786 0.85879 0.86667 0.88240 0.88990 0.89599 0.92345 0.93523 0.95053 0.96680 0.98002 0.98424 1.01150 1.02720 1.03940 1.06694 1.08059 1.08982 1.11485 1.12053 1.16334 1.18020 1.19050 1.26557 1.29642 1.31699 1.33534 1.38665 1.40545 1.44880 1.47828 1.52845 1.56933 1.69040 5.06321 5.10309 5.13843 5.84167 5.87142 5.88891 7.40129 8.79289 22.20547 22.27577 22.48837 22.51653 22.53424 22.53703 22.54085 22.59659 22.61135 22.64391 22.65799 22.72502 22.74819 31.30697 31.51306 41.41492 41.42408 41.42706 41.51690 191.64512 217.69584 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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.057251 0.952079 -0.502739 -0.522343 -0.179291 -0.166363 -0.284774 0.007615 -0.096167 0.325640 -0.304832 -0.677859 -0.248302 0.543749 -0.322438 -0.317561 -0.173973 -0.326447 -0.226908 -0.217771 -0.231999 0.331846 0.207351 0.265538 0.284825 0.301962 0.236740 0.293635 0.276837 0.233948 0.241328 0.239421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O O N N C C C C C C C C C C C C C 0.057251 0.952079 -0.502739 -0.522343 -0.179291 -0.166363 -0.284774 0.007615 -0.096167 0.325640 0.027014 0.079855 0.053660 0.543749 -0.085698 -0.023926 0.102864 -0.326447 0.007040 0.023558 0.007422 0.00000 -5.58707721e-02 -5.69002357e-02 -2.18939213e+00 2.27005685e+02 -4.95790503e+00 2.52121435e+02 1.83165420e+01 7.17127329e+00 1.70539137e+02 -8.1992 -1.9724 0.0018 0.0026 0.0027 2.6805 11.0337 17.4311 32.3397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9483 17.3998 32.2676 45.3442 60.3262 90.9529 95.8319 103.6202 145.2290 153.8622 183.1142 191.9420 204.0503 207.8598 223.4195 257.0271 270.8185 288.2973 329.0883 341.4170 370.8067 387.3721 407.0361 416.8627 419.9246 450.7749 479.5260 506.1965 533.8718 543.0088 588.9254 609.0560 640.7026 675.7920 690.2375 703.6133 731.3891 756.8225 775.0281 799.1202 815.0837 836.9733 839.8116 916.1675 919.1408 945.7405 976.3692 979.3328 982.5033 997.7547 1007.1074 1016.9106 1028.0887 1062.5688 1074.9912 1083.0840 1110.0223 1139.6773 1140.3072 1175.8350 1186.3502 1207.8864 1243.7454 1245.9555 1319.0441 1357.1177 1379.6384 1380.4115 1395.6345 1413.1925 1436.6927 1438.7172 1450.2821 1468.9421 1490.9919 1567.4036 1572.4196 1581.0270 1594.7966 2931.9421 3045.5903 3098.1804 3133.9539 3144.8670 3156.8961 3157.3745 3168.4251 3169.0209 3178.8664 3183.3115 6.1941 7.5301 5.6259 13.7563 5.3353 5.1372 8.7969 6.7865 5.2412 7.3040 11.7972 5.3209 11.8682 2.6792 3.5783 2.3358 5.9400 4.2244 4.3372 8.3089 8.2888 8.6733 2.8755 5.8521 5.5368 4.8245 7.6918 5.2705 3.4200 5.0624 6.9098 6.4159 7.5992 6.5574 1.7630 9.5910 4.7672 5.2458 1.8522 12.1983 12.0953 1.2617 1.3225 1.5108 1.4486 13.0745 1.4639 1.3535 4.7901 1.3377 6.0102 8.3548 2.1720 2.3201 1.4016 1.5444 3.1177 1.4305 1.3817 1.0551 1.1897 12.6943 1.3320 3.6922 1.3642 3.7363 10.2780 7.1226 7.2038 1.1318 2.4721 2.3163 1.0611 1.9972 1.0883 7.3269 5.6676 8.2653 5.7933 1.0445 1.0881 1.0989 1.0854 1.0889 1.0900 1.0933 1.0928 1.0980 1.0965 1.0977 0.0004 0.0013 0.0035 0.0167 0.0114 0.0250 0.0476 0.0429 0.0651 0.1019 0.2331 0.1155 0.2911 0.0682 0.1052 0.0909 0.2567 0.2069 0.2767 0.5706 0.6715 0.7668 0.2807 0.5992 0.5752 0.5776 1.0421 0.7957 0.5743 0.8795 1.4120 1.4022 1.8379 1.7645 0.4949 2.7976 1.5025 1.7703 0.6555 4.5896 4.7345 0.5208 0.5495 0.7471 0.7210 6.8900 0.8222 0.7648 2.7243 0.7846 3.5916 5.0904 1.3526 1.5434 0.9543 1.0674 2.2633 1.0947 1.0585 0.8595 0.9866 10.9122 1.2140 3.3770 1.3984 4.0544 11.5263 7.9966 8.2672 1.3318 3.0063 2.8248 1.3150 2.5392 1.4254 10.6055 8.2563 12.1726 8.6813 5.2903 5.9463 6.2144 6.2810 6.3451 6.4004 6.4217 6.4636 6.4968 6.5284 6.5535 1.1461 0.8182 0.1116 0.2563 2.5830 1.5329 1.1295 0.9501 0.2828 13.1442 0.5865 6.8019 3.5897 0.8391 4.5086 0.2765 1.3918 1.2156 2.2765 1.3299 11.1238 16.5715 2.0361 34.0863 46.9135 10.4797 27.1091 33.3969 15.1983 4.4450 18.7266 0.2630 11.1108 2.7867 48.7514 19.7111 3.3224 2.3317 55.2640 40.6289 100.8822 0.5832 19.9648 8.0237 5.8403 48.6742 0.7507 0.1107 1.7608 0.5278 3.5794 76.4095 3.8928 15.8304 23.6309 8.4524 7.3733 1.9407 10.5471 0.0811 4.6898 170.0473 6.7767 2.2603 1.1701 13.2012 25.1168 6.5866 59.4371 17.7903 80.0339 4.7792 31.4667 23.5708 13.3712 20.3103 1.9459 11.5961 1.0192 39.9140 13.3826 0.8421 2.0875 5.4531 4.7685 17.6824 11.6989 14.9250 1.8740 5.3067 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.05 0.09 -0.07 0.00 0.00 0.02 -0.02 -0.02 0.03 -0.01 0.00 0.02 -0.05 -0.13 0.20 -0.01 0.02 0.18 0.04 -0.01 0.05 -0.02 -0.04 0.15 0.01 0.02 0.00 -0.01 -0.02 -0.03 -0.01 -0.02 0.07 0.15 -0.05 0.08 0.04 0.08 -0.09 0.00 0.00 0.06 0.07 -0.08 -0.10 -0.14 0.03 -0.03 0.05 0.10 -0.11 0.03 0.06 -0.04 0.02 -0.09 -0.17 -0.18 0.02 -0.10 -0.11 -0.04 -0.18 -0.03 -0.07 0.15 0.19 -0.10 0.01 0.18 -0.06 0.12 0.16 -0.04 0.13 0.05 0.10 -0.14 0.17 -0.12 -0.10 -0.19 0.07 0.03 0.07 0.14 -0.18 0.08 -0.14 -0.23 -0.28 0.05 -0.10 -0.14 -0.05 -0.23 0.07 0.08 -0.01 0.04 -0.05 0.01 0.06 -0.09 0.02 0.04 -0.05 -0.04 0.15 0.10 -0.09 0.17 0.08 -0.11 0.00 0.01 0.01 0.14 0.07 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