Gaussian 09 GINC-KIMIK2067 CBGUSER 000258918 EM64L-G09RevD.01 21-Feb-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 270.6335609999998 0 1 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,13,8,7,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4,17.1/rA:27ClS1P4NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s6;s7;s8;s8;s1s9;s10s13;s11;s12;s15s16;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12918.inp" -scrdir="/scratch/" chk=000258918.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 000258918 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 35 32 31 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 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 3 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 13 3 4 5 8 6 18 7 19 7 9 10 11 12 13 20 14 21 15 22 16 23 14 24 17 25 17 26 27 1.726 1.9238 1.7831 1.7829 1.8277 1.428 1.0329 1.4343 1.0346 1.4376 1.3934 1.3935 1.3969 1.3955 1.4012 1.0891 1.4026 1.0893 1.3995 1.0941 1.4003 1.0963 1.3933 1.0902 1.3993 1.0887 1.3987 1.0889 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 11 6 6 13 7 7 14 8 8 15 8 8 16 1 1 9 10 10 13 11 11 17 12 12 17 15 15 16 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 8 5 8 8 6 18 18 7 19 19 7 9 9 6 10 10 11 12 12 13 20 20 14 21 21 15 22 22 16 23 23 9 14 14 13 24 24 17 25 25 17 26 26 16 27 27 115.2586 115.5388 116.5455 96.1954 105.3537 105.5311 106.6101 119.7302 116.1332 106.2758 118.6305 115.0446 115.0547 124.5451 120.3382 115.2471 124.3459 120.3409 119.0653 119.3421 121.5927 117.6423 121.3315 121.0243 119.2817 120.5627 120.1552 119.0326 121.8066 119.1607 118.9489 122.1245 118.9266 118.205 118.8695 122.9253 119.47 119.9731 120.5569 120.0018 119.9545 120.0436 120.0979 119.8418 120.0603 120.3261 119.8192 119.8547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 8 8 2 2 4 4 8 8 2 2 4 4 5 5 3 3 18 18 3 3 19 19 4 4 9 9 4 4 7 7 5 5 6 6 3 3 12 12 3 3 11 11 6 6 20 20 7 7 21 21 8 8 22 22 8 8 23 23 1 1 9 9 11 11 25 25 12 12 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 6 18 6 18 6 18 7 19 7 19 7 19 11 12 11 12 11 12 7 9 7 9 6 10 6 10 5 10 5 10 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 1 14 1 14 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 27 -114.9253 19.4753 7.1287 141.5292 115.1342 -110.4652 114.837 -16.6014 -7.0036 -138.442 -114.8576 113.704 178.6202 -1.393 -52.1957 127.7911 48.9008 -131.1124 -5.3434 177.5221 -141.6288 41.2367 5.0714 -177.8867 138.4951 -44.463 0.1813 -176.9889 177.4466 0.2765 176.5179 -2.9803 -0.4743 -179.9724 -176.8191 2.9405 0.0806 179.8402 179.9796 -0.0641 -0.0069 179.9494 -179.9733 0.0629 0.0132 -179.9507 -179.8154 0.3408 -0.3156 179.8406 -0.22 179.8494 -179.9806 0.0888 -0.0044 179.9992 -179.9618 0.0418 -0.0082 -179.9962 179.9568 -0.0312 -179.8346 0.0956 0.0082 179.9384 0.0092 -179.9993 -179.9945 -0.0029 -0.0028 -179.9944 179.9852 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 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= 44340 LenC2= 7841 LenP2D= 24668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.12D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00786 0.00994 0.01164 0.01585 0.01612 0.01666 0.01747 0.02091 0.02094 0.02097 0.02099 0.02102 0.02104 0.02111 0.02112 0.02117 0.02122 0.02133 0.02134 0.02153 0.02181 0.06300 0.08867 0.10715 0.11754 0.14073 0.15369 0.15930 0.15984 0.16000 0.16000 0.16000 0.16000 0.16012 0.16025 0.19246 0.21812 0.22000 0.22007 0.22684 0.23492 0.23811 0.24054 0.24603 0.25002 0.25015 0.25924 0.26943 0.27180 0.31082 0.34099 0.34341 0.34768 0.34801 0.34897 0.34936 0.34955 0.35007 0.37139 0.38224 0.41659 0.41849 0.41983 0.42005 0.42218 0.43280 0.44069 0.45730 0.45765 0.46072 0.46171 0.46301 0.46467 0.49260 RFO step: Lambda=-8.36453284D-07. 1 2 3 0.00185281 0.00000167 0.00000000 0.00004875 0.00004875 0.00004875 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 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 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 3.45429 3.93398 3.35915 3.35453 3.52126 2.66414 1.92494 2.66909 1.92487 2.70635 2.65995 2.65734 2.67582 2.66858 2.67004 2.06604 2.68250 2.06869 2.66786 2.07028 2.67073 2.07225 2.65662 2.06544 2.67550 2.06968 2.67270 2.06963 2.07053 2.08050 2.08287 1.96980 1.52993 1.87285 1.87561 1.99671 2.12016 2.13457 1.99722 2.11943 2.13126 1.94472 2.22994 2.10851 1.94265 2.23744 2.10308 2.08157 2.08892 2.11270 2.04850 2.12417 2.11051 2.08041 2.11048 2.09230 2.08178 2.10021 2.10120 2.08222 2.07995 2.12101 2.06039 2.07695 2.14584 2.07995 2.10128 2.10195 2.09603 2.09088 2.09628 2.09649 2.09018 2.09651 2.09714 2.09221 2.09384 -2.00210 0.87724 0.13789 3.01723 2.01533 -1.38851 1.99869 -0.86627 -0.13921 -3.00417 -2.01392 1.40430 -3.12655 0.01649 -0.79979 2.34325 0.82421 -2.31594 -0.10531 3.02955 -2.98223 0.15263 0.10907 -3.02746 2.97194 -0.16459 -0.00223 3.13474 -3.13763 -0.00066 3.13990 0.00033 -0.00899 3.13463 -3.13684 0.00261 0.01022 -3.13351 -3.14091 0.00057 -0.00079 3.14070 3.14065 -0.00107 0.00053 -3.14119 -3.13320 0.00949 0.00638 -3.13411 -0.00981 3.13530 3.13390 -0.00417 0.00044 -3.14132 -3.14105 0.00038 0.00009 3.14144 -3.14138 -0.00003 -3.14061 -0.00254 -0.00012 3.13795 0.00017 -3.14138 -3.14126 0.00037 -0.00043 3.14112 3.14140 -0.00023 0.00021 -0.00033 0.00020 0.00023 0.00005 0.00014 0.00011 0.00006 0.00011 0.00015 0.00000 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00005 -0.00005 -0.00006 -0.00004 0.00009 -0.00003 -0.00004 0.00007 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00002 0.00000 -0.00003 -0.00004 0.00005 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00138 0.00042 0.00046 0.00027 -0.00012 -0.00006 -0.00035 -0.00015 -0.00027 -0.00002 0.00013 0.00009 0.00009 0.00012 0.00002 -0.00003 -0.00002 -0.00007 0.00001 -0.00001 0.00004 0.00005 0.00006 0.00007 0.00003 0.00001 0.00002 0.00000 0.00032 0.00017 -0.00011 -0.00037 0.00006 -0.00013 0.00014 -0.00052 0.00057 0.00038 -0.00030 0.00067 0.00013 -0.00013 0.00001 -0.00007 0.00004 0.00003 0.00006 0.00000 -0.00006 0.00010 -0.00007 -0.00003 -0.00003 0.00014 -0.00011 -0.00002 0.00000 0.00002 0.00007 -0.00023 0.00015 0.00014 0.00003 -0.00016 0.00007 0.00002 -0.00009 0.00006 -0.00007 0.00002 -0.00005 -0.00002 0.00007 0.00000 -0.00002 0.00002 -0.00116 -0.00287 -0.00110 -0.00281 -0.00134 -0.00305 0.00172 0.00123 0.00152 0.00103 0.00158 0.00109 -0.00047 -0.00016 -0.00006 0.00025 -0.00050 -0.00019 0.00037 0.00127 0.00225 0.00316 -0.00159 -0.00133 -0.00126 -0.00099 0.00077 0.00052 -0.00006 -0.00031 -0.00002 -0.00010 0.00096 0.00088 -0.00092 -0.00035 -0.00064 -0.00006 0.00021 0.00050 -0.00011 0.00018 -0.00036 -0.00039 -0.00004 -0.00007 -0.00051 -0.00072 -0.00044 -0.00065 0.00088 0.00049 0.00031 -0.00008 0.00021 0.00023 -0.00008 -0.00007 0.00009 -0.00009 0.00012 -0.00006 -0.00041 -0.00002 -0.00020 0.00019 -0.00017 -0.00004 -0.00018 -0.00005 0.00002 -0.00011 0.00020 0.00006 0.00067 -0.00050 0.00039 0.00033 0.00019 0.00028 0.00028 0.00016 0.00032 0.00065 0.00006 0.00002 -0.00004 -0.00007 -0.00018 -0.00003 -0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00038 0.00029 -0.00001 0.00020 -0.00053 -0.00039 -0.00018 -0.00016 0.00008 -0.00015 0.00017 0.00044 -0.00002 -0.00002 0.00004 0.00009 0.00009 -0.00018 -0.00021 0.00017 0.00004 -0.00017 0.00003 0.00014 0.00008 -0.00009 0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00008 -0.00003 -0.00018 -0.00012 0.00030 -0.00007 -0.00002 0.00009 -0.00003 0.00007 -0.00004 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00014 -0.00114 0.00045 -0.00055 0.00007 -0.00093 0.00043 -0.00138 -0.00023 -0.00204 0.00028 -0.00153 0.00144 0.00134 0.00149 0.00138 0.00140 0.00129 -0.00055 -0.00059 0.00050 0.00046 -0.00004 0.00033 0.00174 0.00210 0.00036 0.00003 0.00040 0.00007 -0.00041 -0.00004 -0.00046 -0.00009 -0.00006 -0.00023 0.00034 0.00016 -0.00004 -0.00019 0.00007 -0.00008 0.00013 0.00005 0.00002 -0.00006 0.00021 0.00046 -0.00016 0.00010 -0.00034 -0.00016 -0.00016 0.00001 -0.00012 -0.00017 0.00003 -0.00002 -0.00006 -0.00001 0.00002 0.00007 0.00019 0.00001 -0.00007 -0.00024 0.00008 0.00002 0.00013 0.00007 0.00001 0.00008 -0.00005 0.00002 0.00080 -0.00188 0.00083 0.00081 0.00045 0.00015 0.00022 -0.00020 0.00018 0.00037 0.00004 0.00015 0.00005 0.00002 -0.00007 0.00000 -0.00006 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00067 0.00044 -0.00010 -0.00007 -0.00050 -0.00056 -0.00012 -0.00094 0.00038 0.00014 -0.00040 0.00083 0.00017 -0.00020 0.00004 0.00008 0.00007 -0.00016 -0.00015 0.00017 -0.00002 -0.00006 -0.00005 0.00011 0.00007 0.00004 -0.00011 -0.00001 -0.00004 0.00005 0.00003 -0.00015 0.00012 -0.00004 -0.00009 0.00013 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00133 -0.00400 -0.00064 -0.00331 -0.00128 -0.00395 0.00218 -0.00015 0.00129 -0.00104 0.00187 -0.00046 0.00097 0.00118 0.00138 0.00158 0.00095 0.00115 -0.00017 0.00069 0.00275 0.00361 -0.00164 -0.00101 0.00049 0.00112 0.00113 0.00056 0.00034 -0.00023 -0.00043 -0.00014 0.00050 0.00079 -0.00098 -0.00059 -0.00030 0.00010 0.00017 0.00031 -0.00004 0.00011 -0.00023 -0.00034 -0.00002 -0.00013 -0.00030 -0.00026 -0.00059 -0.00055 0.00054 0.00033 0.00015 -0.00007 0.00009 0.00006 -0.00005 -0.00009 0.00002 -0.00010 0.00014 0.00002 -0.00022 -0.00001 -0.00027 -0.00005 -0.00009 -0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00015 0.00008 3.45509 3.93209 3.35997 3.35534 3.52172 2.66428 1.92516 2.66889 1.92504 2.70672 2.66000 2.65749 2.67587 2.66860 2.66997 2.06604 2.68244 2.06869 2.66783 2.07028 2.67071 2.07227 2.65664 2.06546 2.67552 2.06969 2.67270 2.06964 2.07053 2.08117 2.08332 1.96970 1.52986 1.87236 1.87504 1.99659 2.11922 2.13495 1.99736 2.11903 2.13209 1.94489 2.22974 2.10855 1.94273 2.23752 2.10292 2.08142 2.08909 2.11268 2.04844 2.12413 2.11062 2.08047 2.11052 2.09219 2.08177 2.10017 2.10125 2.08225 2.07980 2.12113 2.06035 2.07687 2.14597 2.07994 2.10128 2.10196 2.09605 2.09088 2.09625 2.09648 2.09015 2.09655 2.09714 2.09217 2.09387 -2.00343 0.87324 0.13725 3.01392 2.01405 -1.39247 2.00087 -0.86642 -0.13792 -3.00521 -2.01205 1.40384 -3.12558 0.01767 -0.79841 2.34483 0.82515 -2.31479 -0.10548 3.03024 -2.97948 0.15625 0.10743 -3.02847 2.97243 -0.16347 -0.00110 3.13530 -3.13729 -0.00089 3.13946 0.00019 -0.00849 3.13542 -3.13783 0.00202 0.00992 -3.13341 -3.14075 0.00088 -0.00083 3.14080 3.14042 -0.00141 0.00051 -3.14132 -3.13350 0.00923 0.00579 -3.13466 -0.00927 3.13563 3.13404 -0.00424 0.00053 -3.14126 -3.14110 0.00029 0.00011 3.14134 -3.14124 -0.00001 -3.14083 -0.00255 -0.00039 3.13789 0.00008 -3.14140 -3.14132 0.00039 -0.00040 3.14108 3.14156 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000050 0.006036 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.259914e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 13 3 4 5 8 6 18 7 19 7 9 10 11 12 13 20 14 21 15 22 16 23 14 24 17 25 17 26 27 1.8279 2.0818 1.7776 1.7751 1.8634 1.4098 1.0186 1.4124 1.0186 1.4321 1.4076 1.4062 1.416 1.4122 1.4129 1.0933 1.4195 1.0947 1.4118 1.0955 1.4133 1.0966 1.4058 1.093 1.4158 1.0952 1.4143 1.0952 1.0957 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 11 6 6 13 7 7 14 8 8 15 8 8 16 1 1 9 10 10 13 11 11 17 12 12 17 15 15 16 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 8 5 8 8 6 18 18 7 19 19 7 9 9 6 10 10 11 12 12 13 20 20 14 21 21 15 22 22 16 23 23 9 14 14 13 24 24 17 25 25 17 26 26 16 27 27 119.2036 119.3398 112.8614 87.6585 107.3067 107.4643 114.4031 121.4762 122.302 114.4324 121.4345 122.1125 111.4244 127.7661 120.8084 111.3059 128.196 120.4976 119.265 119.6862 121.0487 117.3705 121.7062 120.9232 119.1985 120.9215 119.8799 119.2775 120.3329 120.3896 119.3025 119.1724 121.5251 118.0517 119.0006 122.9477 119.1726 120.3942 120.4328 120.0937 119.7986 120.1078 120.1202 119.7586 120.1213 120.1575 119.8745 119.9679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 8 8 2 2 4 4 8 8 2 2 4 4 5 5 3 3 18 18 3 3 19 19 4 4 9 9 4 4 7 7 5 5 6 6 3 3 12 12 3 3 11 11 6 6 20 20 7 7 21 21 8 8 22 22 8 8 23 23 1 1 9 9 11 11 25 25 12 12 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 6 18 6 18 6 18 7 19 7 19 7 19 11 12 11 12 11 12 7 9 7 9 6 10 6 10 5 10 5 10 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 1 14 1 14 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 -114.7119 50.2621 7.9005 172.8745 115.4701 -79.5559 114.5167 -49.6335 -7.9761 -172.1263 -115.3891 80.4606 -179.1381 0.9448 -45.8244 134.2585 47.2235 -132.6936 -6.0337 173.5807 -170.8691 8.7453 6.249 -173.4608 170.2796 -9.4303 -0.1279 179.6075 -179.7729 -0.0375 179.9028 0.0188 -0.5152 179.6008 -179.7279 0.1494 0.5858 -179.5369 -179.9611 0.0328 -0.0452 179.9487 179.9457 -0.0613 0.0302 -179.9769 -179.5193 0.5436 0.3657 -179.5714 -0.5622 179.6395 179.5591 -0.2391 0.025 -179.9842 -179.969 0.0219 0.005 179.9911 -179.9877 -0.0017 -179.9436 -0.1454 -0.0071 179.7911 0.0096 -179.988 -179.9812 0.0212 -0.0248 179.9728 179.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.6335609999998 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,13,8,7,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4,17.1/rA:27ClS1P4NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s6;s7;s8;s8;s1s9;s10s13;s11;s12;s15s16;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.802800 0.000000 6.552818 1.923823 0.000000 5.185521 3.131767 1.783083 0.000000 5.924985 3.136451 1.782902 2.654107 0.000000 3.973880 3.997507 2.583493 1.428038 2.425449 0.000000 4.495610 4.000309 2.582505 2.417585 1.434301 1.437588 0.000000 7.559384 3.191299 1.827699 2.871524 2.874766 3.766247 3.766523 0.000000 2.688595 5.248855 3.949285 2.497530 3.718384 1.393427 2.455996 5.019002 0.000000 3.996790 5.254945 3.948161 3.710722 2.500906 2.456128 1.393542 5.017683 2.845357 0.000000 7.209444 4.470471 2.787949 3.277926 3.253736 3.852524 3.839302 1.396947 4.908138 4.884407 0.000000 8.901650 3.409036 2.790644 3.987742 4.014041 5.049242 5.060284 1.395529 6.308864 6.324966 2.437526 0.000000 1.725986 6.231031 4.918979 3.739037 4.199380 2.390980 2.769674 5.985157 1.401222 2.414871 5.732100 7.335100 0.000000 2.691217 6.258479 4.945098 4.228211 3.759943 2.805803 2.412728 6.009578 2.455040 1.402606 5.745336 7.366419 1.393338 0.000000 8.323128 5.600074 4.092014 4.586794 4.571419 5.197062 5.187926 2.409906 6.152529 6.133555 1.399502 2.807439 6.941123 6.954095 0.000000 9.819591 4.799297 4.093720 5.115983 5.138099 6.133301 6.142907 2.408307 7.314344 7.328114 2.805350 1.400266 8.308952 8.338256 2.427122 0.000000 9.561608 5.731645 4.604867 5.358435 5.363265 6.192606 6.193820 2.777173 7.245811 7.244716 2.423885 2.425153 8.136685 8.158052 1.399334 1.398680 0.000000 5.376240 3.255747 2.464306 1.032857 3.553045 2.098906 3.264702 3.569343 2.778859 4.483817 4.103675 4.471322 4.129646 4.830370 5.325285 5.612268 5.970367 0.000000 6.490378 3.236752 2.452936 3.533041 1.034614 3.251494 2.093807 3.587953 4.468946 2.780397 4.095588 4.524138 4.781945 4.133894 5.333020 5.667480 6.006024 4.327353 0.000000 2.839784 5.656865 4.474835 2.780946 4.593771 2.169322 3.453558 5.444590 1.089081 3.934317 5.347164 6.650158 2.173147 3.437965 6.509592 7.611923 7.549335 2.714718 5.389123 0.000000 4.856568 5.653897 4.461123 4.578205 2.768166 3.448910 2.161570 5.430934 3.934684 1.089333 5.299450 6.664662 3.404220 2.165413 6.469274 7.623486 7.537358 5.399422 2.711618 5.023617 0.000000 6.245234 4.818657 2.938386 3.015218 2.962861 3.212999 3.183278 2.181675 4.121191 4.071475 1.094125 3.435626 4.807033 4.808917 2.155906 3.899369 3.409737 3.938239 3.894635 4.638130 4.552750 0.000000 9.370093 2.884713 2.949984 4.284238 4.324389 5.423552 5.441154 2.185498 6.717355 6.744968 3.439941 1.096280 7.785073 7.821573 3.903533 2.155826 3.410902 4.603715 4.671292 7.036251 7.069464 4.356423 0.000000 2.839271 7.247530 5.973511 5.318154 4.656900 3.895848 3.402318 6.997702 3.436967 2.164170 6.661925 8.354673 2.162027 1.090177 7.808783 9.289311 9.047738 5.908725 4.898630 4.329417 2.494472 5.691479 8.825573 0.000000 8.349652 6.578653 4.947920 5.225141 5.198564 5.645995 5.630478 3.399398 6.433248 6.401893 2.159974 3.896153 7.091865 7.096920 1.088720 3.412803 2.160772 5.989651 5.983837 6.778357 6.718993 2.476268 4.992212 7.865011 0.000000 10.859795 5.337167 4.950260 6.034921 6.065913 7.121522 7.135730 3.397369 8.317067 8.339211 3.894279 2.159633 9.345622 9.378606 3.413220 1.088932 2.160538 6.438112 6.506768 8.578594 8.604175 4.988277 2.472430 10.335168 4.310910 0.000000 10.445330 6.780002 5.695310 6.400565 6.405619 7.214904 7.216296 3.867616 8.212477 8.211443 3.410861 3.412141 9.074992 9.095346 2.159803 2.159594 1.090443 6.989759 7.028442 8.482348 8.470935 4.305937 4.306174 9.949746 2.486653 2.486966 0.000000 0.6864491 0.1869978 0.1647735 -9.96366 -9.95891 -9.95834 -9.93324 -9.92527 -9.92358 -9.92165 -9.92033 -9.91949 -9.91885 -9.91799 -9.91344 -9.18478 -7.65224 -7.01006 -6.99661 -6.99618 -6.44897 -5.67686 -5.66548 -5.66396 -4.66603 -4.66479 -4.66254 -0.90859 -0.83231 -0.82700 -0.80458 -0.76887 -0.72646 -0.69805 -0.69154 -0.68569 -0.64977 -0.59768 -0.57855 -0.56502 -0.55253 -0.53526 -0.49846 -0.48692 -0.46951 -0.44320 -0.43950 -0.42644 -0.41693 -0.41519 -0.40711 -0.39747 -0.39371 -0.37644 -0.35616 -0.35102 -0.34505 -0.34004 -0.32751 -0.32154 -0.31215 -0.29549 -0.27063 -0.26023 -0.25312 -0.24571 -0.22795 -0.21602 -0.21014 -0.18262 -0.07222 -0.05213 -0.04808 -0.03164 -0.00566 0.00763 0.01073 0.02704 0.05204 0.06749 0.08341 0.09521 0.10308 0.10688 0.11991 0.12446 0.13264 0.13586 0.14407 0.15137 0.15442 0.16633 0.19219 0.20487 0.21146 0.21232 0.21789 0.24508 0.25113 0.25446 0.27074 0.27521 0.29151 0.30626 0.31105 0.31400 0.31987 0.32926 0.33282 0.34565 0.34804 0.35571 0.35688 0.36658 0.37150 0.37560 0.37960 0.38527 0.38996 0.39293 0.39673 0.40256 0.41015 0.41280 0.42138 0.43204 0.43904 0.44930 0.46116 0.46588 0.46942 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-0.49743 -0.19112 -0.49524 0.13066 -0.06012 -0.22157 -0.55344 -0.28995 0.04195 -0.76276 0.07925 0.11667 0.05828 0.79261 -0.06407 0.13424 0.26215 0.20423 -0.57304 -0.93198 0.56809 -1.98603 -1.79578 -0.05162 -0.48472 2.98080 0.92589 -1.06689 0.16673 -0.36915 1.32281 -1.74986 0.02361 0.00917 0.02560 -0.00097 0.00125 -0.05578 0.00182 -0.00094 0.00095 -0.09673 -0.00124 0.00966 0.00870 -0.07908 0.00847 -0.14512 -0.02917 -0.00539 0.00946 0.03769 -0.00916 -0.00713 0.01354 -0.03210 0.00067 0.00331 -0.01890 -0.00196 0.00163 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22406 0.97424 1.01008 1.08557 0.92655 1.78893 1.79719 1.80301 0.22803 0.22777 0.22708 0.75233 0.85284 0.92926 0.65498 0.84575 0.95134 0.74107 1.22732 0.97754 1.00967 1.06508 0.93224 1.80547 1.79312 1.79865 0.21011 0.21206 0.21141 0.78454 0.63348 0.69711 0.86623 0.50310 0.69879 0.74224 1.22730 0.95447 1.02527 0.98467 0.63376 1.83166 1.83269 1.82932 0.16476 0.16278 0.16534 0.58939 0.62784 0.56337 0.47290 0.40646 0.43644 1.15931 0.83094 0.81347 0.89080 0.97823 1.12796 0.95872 0.24561 0.46338 0.21014 1.15933 0.83091 0.81552 0.89727 0.99654 1.02524 1.03522 0.25336 0.28482 0.36893 1.17435 0.81400 0.76364 0.30782 0.86418 0.87469 0.84952 -0.09041 0.06203 -0.01153 1.17433 0.81403 0.76121 0.31595 0.83440 0.83950 0.91881 -0.07787 0.14421 -0.03736 1.17432 0.81396 0.74056 0.54421 0.90240 0.88229 0.85221 -0.13393 -0.06067 0.09697 1.17427 0.81408 0.74414 0.52191 0.88837 0.85487 0.91328 0.07176 0.19799 0.18387 1.17431 0.81411 0.74882 0.52265 0.89394 0.84692 0.90270 0.08478 0.21463 0.15232 1.17437 0.81400 0.75691 0.53973 0.94998 0.86571 0.80615 0.17299 0.04669 0.15484 1.17438 0.81401 0.75521 0.54884 0.90837 0.89747 0.81292 -0.00513 0.22636 0.22577 1.17435 0.81401 0.75250 0.59787 0.81680 0.84655 0.94050 0.00305 0.14036 0.04812 1.17433 0.81412 0.74965 0.50257 0.90741 0.83427 0.89652 0.13946 0.12538 0.07879 1.17439 0.81411 0.75699 0.51114 0.91374 0.88890 0.81737 -0.04753 0.18445 0.21610 1.17439 0.81412 0.75761 0.50732 0.93786 0.87097 0.81125 0.13161 0.04095 0.16591 1.17441 0.81413 0.75939 0.51740 0.93462 0.87626 0.80150 0.09089 0.10246 0.15683 0.48128 0.19141 0.48156 0.19309 0.51230 0.22227 0.51575 0.23836 0.51463 0.22172 0.50903 0.21112 0.51349 0.23235 0.51801 0.24167 0.51798 0.24267 0.51770 0.24419 -2.0651 1.1337 1.3881 2.7344 -118.0177 -124.4754 -115.8221 -9.0895 -0.0278 -6.8350 1.4207 -5.0370 3.6163 -9.0895 -0.0278 -6.8350 -188.7124 49.7907 51.6803 -29.1884 12.8052 19.5785 7.6107 16.0805 47.9247 -16.1690 -6135.3302 -1483.1776 -840.8449 -415.8389 -191.5183 -325.2778 -264.4389 -279.4891 -261.0434 -1299.3888 -1158.7020 -396.8645 -52.5387 -137.8112 -101.0788 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 0 270.6335609999998 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,13,8,7,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4,17.1/rA:27ClS1P4NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s6;s7;s8;s8;s1s9;s10s13;s11;s12;s15s16;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.151202 0.000000 6.770684 2.081770 0.000000 5.316355 3.332363 1.777583 0.000000 6.018021 3.332618 1.775142 2.460305 0.000000 4.089287 4.277477 2.686651 1.409800 2.348597 0.000000 4.618719 4.278311 2.687037 2.348096 1.412423 1.432140 0.000000 7.861294 3.289378 1.863371 2.933032 2.934053 3.907829 3.910393 0.000000 2.786906 5.514703 4.059087 2.529723 3.672024 1.407586 2.469260 5.190593 0.000000 4.118184 5.516273 4.059519 3.667466 2.535475 2.464250 1.406203 5.195156 2.866714 0.000000 7.549785 4.611168 2.838455 3.316276 3.330132 3.988411 3.997383 1.415984 5.092545 5.107158 0.000000 9.220613 3.441776 2.841249 4.104748 4.095316 5.215829 5.213631 1.412153 6.504439 6.502048 2.462078 0.000000 1.827932 6.500637 5.043961 3.760723 4.191670 2.409636 2.790799 6.187626 1.412926 2.436563 5.972426 7.551011 0.000000 2.794531 6.529737 5.074541 4.223823 3.788374 2.825542 2.437213 6.218515 2.476554 1.419517 6.005596 7.578714 1.405824 0.000000 8.698715 5.723403 4.155294 4.658513 4.669138 5.346727 5.354472 2.439946 6.359469 6.373412 1.411772 2.834820 7.209670 7.240871 0.000000 10.178566 4.835909 4.158184 5.248033 5.241237 6.313104 6.312134 2.438262 7.534617 7.534366 2.834229 1.413291 8.559442 8.586956 2.452922 0.000000 9.947275 5.815546 4.677535 5.474127 5.475773 6.367923 6.371164 2.814173 7.473075 7.479884 2.449917 2.450276 8.411857 8.440835 1.415813 1.414333 0.000000 5.534677 3.618735 2.467452 1.018634 3.458670 2.135410 3.304865 3.400077 2.831366 4.554709 3.811217 4.389332 4.208042 4.919300 5.025281 5.476125 5.742599 0.000000 6.704222 3.615327 2.464682 3.457974 1.018595 3.303900 2.135893 3.407976 4.558600 2.838349 3.841536 4.379201 4.885178 4.228147 5.052641 5.471855 5.754554 4.439472 0.000000 2.913724 5.906727 4.575936 2.851566 4.538148 2.189566 3.470047 5.607695 1.093301 3.959890 5.512878 6.847770 2.186168 3.462410 6.703248 7.835037 7.772837 2.754752 5.482598 0.000000 4.976652 5.900430 4.568202 4.529313 2.847243 3.462418 2.181248 5.606449 3.961384 1.094704 5.529307 6.834342 3.429452 2.182134 6.719340 7.825395 7.776121 5.475272 2.751386 5.054511 0.000000 6.576960 4.969069 2.959347 2.979254 3.004670 3.304939 3.320368 2.184511 4.276309 4.300142 1.095545 3.452943 5.040745 5.076988 2.181321 3.929761 3.445182 3.580696 3.627030 4.762803 4.794540 0.000000 9.616381 2.815469 2.944726 4.366770 4.350168 5.541019 5.535287 2.169408 6.855833 6.847717 3.446421 1.096588 7.929796 7.955346 3.931158 2.195584 3.453693 4.588356 4.563364 7.184816 7.161340 4.345536 0.000000 2.920379 7.512869 6.105849 5.316334 4.706260 3.918384 3.431879 7.217974 3.459793 2.186232 6.944483 8.575505 2.174296 1.092985 8.125644 9.553111 9.355480 6.004629 4.998935 4.354549 2.517884 5.988206 8.961752 0.000000 8.739952 6.719307 5.013171 5.281446 5.297204 5.782935 5.793598 3.433825 6.636766 6.656137 2.174719 3.930044 7.372945 7.404269 1.095225 3.445294 2.181680 5.646551 5.683231 6.964302 6.990764 2.510264 5.026370 8.212995 0.000000 11.221538 5.340519 5.016884 6.184279 6.173367 7.308879 7.305805 3.431357 8.543828 8.540121 3.929431 2.175636 9.596973 9.623003 3.445599 1.095203 2.180473 6.346176 6.333934 8.813412 8.797494 5.024964 2.530317 10.592563 4.350571 0.000000 10.848577 6.860068 5.773212 6.524271 6.526167 7.394256 7.397686 3.909851 8.448776 8.456192 3.441172 3.442315 9.363953 9.392235 2.179547 2.179220 1.095678 6.752602 6.765450 8.716469 8.721087 4.349184 4.361731 10.276201 2.510970 2.511250 0.000000 0.6786957 0.1739089 0.1539045 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= 201 201 201 201 201 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 44340 LenC2= 7764 LenP2D= 24374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.33D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 202 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1770.78477453191 -1770.86819263015 -0.083418098242 -1771.08194531249 -0.213752682341 -1771.05798963053 0.023955681963 -1771.11395217325 -0.055962542728 -1771.11929934043 -0.005347167174 -1771.11951102437 -0.000211683946 -1771.11956024914 -0.000049224768 -1771.11956590034 -0.000005651199 -1771.11941628856 0.000149611777 -1771.11941695401 -0.000000665449 -1771.11941707305 -0.000000119033 -1771.11941762464 -0.000000551594 -1771.11941765731 -0.000000032672 -1771.11941765973 -0.000000002419 -1771.11941765997 -0.000000000236 -1771.11941766005 -0.000000000084 -1771.11941766000 0.000000000052 -1771.11941766 18 1.765742999084e+03 -7.125195410590e+03 2.115430952196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 402653184 MDV= 137868110 LenX= 137868110 LenY= 137821873 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.12491411e-01 4.46035183e-01 5.46138529e-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 17 16 15 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.039543247 0.025100519 -0.005875643 -0.015996192 -0.063867556 -0.043268660 -0.008349068 0.036148560 0.022007229 0.014895527 -0.006237647 0.013773747 0.017916718 0.007153104 -0.008258080 -0.005303371 0.001639081 0.004293989 -0.004310068 0.004521794 -0.000118239 0.007471137 -0.007042772 -0.003271670 0.000408779 0.000374158 -0.001713659 0.000414157 -0.002690198 0.003990289 0.006184552 0.008720389 0.006889123 -0.009036316 -0.007319062 -0.006551932 -0.019455124 -0.012480126 -0.000013372 0.004242073 -0.003818247 0.008955898 0.002857000 0.006808674 0.004997647 -0.007865438 -0.002131270 -0.002859586 -0.010119414 0.006253822 0.002344815 -0.007983895 -0.000154707 0.004967640 -0.007083026 0.005778913 -0.003921762 0.000299363 0.002100399 -0.002134595 -0.000992250 -0.001489524 0.003134488 0.001446823 -0.001752017 -0.000790013 0.004937142 -0.000747595 0.000549282 0.002133935 0.000610798 0.000996847 0.000574988 0.003590729 0.002504675 -0.003885087 -0.001125094 -0.001463515 -0.002946192 0.002054875 0.000835059 0.063867556 0.012670566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1771.14930948350 -1771.14933540682 -0.000025923325 -1771.14933250521 0.000002901606 -1771.14933619345 -0.000003688239 -1771.14933627912 -0.000000085670 -1771.14933630327 -0.000000024148 -1771.14933630631 -0.000000003040 -1771.14933630637 -0.000000000053 -1771.14933630642 -0.000000000051 -1771.14933630638 0.000000000034 -1771.14933631 10 1.764773975112e+03 -7.059533704070e+03 2.083133578289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 402653184 MDV= 137868110 LenX= 137868110 LenY= 137821873 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697279 -88.050418 -76.482558 -14.040673 -14.039476 -9.967348 -9.963673 -9.962540 -9.944892 -9.934753 -9.931818 -9.931175 -9.930456 -9.929151 -9.922268 -9.921099 -9.915874 -9.176315 -7.651093 -7.002075 -6.988254 -6.988113 -6.453863 -5.677000 -5.665089 -5.662762 -4.670721 -4.670451 -4.668100 -0.909889 -0.827407 -0.805553 -0.799646 -0.756277 -0.717131 -0.699396 -0.687392 -0.675157 -0.645122 -0.597564 -0.580567 -0.567795 -0.556261 -0.542803 -0.503104 -0.489579 -0.473728 -0.442804 -0.433054 -0.426682 -0.420117 -0.406960 -0.405933 -0.405756 -0.397170 -0.381155 -0.353583 -0.352956 -0.344472 -0.333761 -0.330999 -0.324821 -0.308325 -0.298996 -0.264877 -0.258496 -0.256158 -0.249982 -0.220145 -0.207282 -0.203921 -0.179516 -0.086629 -0.060624 -0.050077 -0.037170 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4.675662 4.785134 5.131808 5.163696 5.238274 5.880511 5.913770 5.915019 6.373391 7.306590 8.812939 22.256715 22.293065 22.513756 22.528345 22.534443 22.571465 22.619111 22.627780 22.653313 22.678023 22.751688 22.761840 31.498165 31.516321 166.766186 191.498204 217.714318 137.016906 121.096328 106.132697 22.045832 22.045891 15.955585 15.955448 15.957073 15.954178 15.954849 15.956182 15.954680 15.955881 15.955875 15.954489 15.955480 15.955538 21.398066 18.392872 20.479074 20.497613 20.497401 15.606763 17.449092 17.467923 17.470504 14.674137 14.669196 14.675357 1.784113 2.019535 1.713926 1.750307 2.263366 1.801288 1.617602 1.701673 2.012653 2.088390 1.557117 1.747774 1.534394 1.716572 1.805490 1.287870 1.100131 1.678952 1.535201 1.720773 1.405137 1.471229 1.512879 1.387356 1.271206 1.206577 1.426120 1.301945 1.636818 1.577271 1.503912 1.448306 1.378035 1.672897 1.433656 2.381728 1.387477 1.666056 1.170860 1.520409 1.662927 1.734356 1.711794 1.604175 1.393662 2.257882 2.154489 1.734806 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69728 -88.05042 -76.48256 -14.04067 -14.03948 -9.96735 -9.96367 -9.96254 -9.94489 -9.93475 -9.93182 -9.93118 -9.93046 -9.92915 -9.92227 -9.92110 -9.91587 -9.17632 -7.65109 -7.00207 -6.98825 -6.98811 -6.45386 -5.67700 -5.66509 -5.66276 -4.67072 -4.67045 -4.66810 -0.90989 -0.82741 -0.80555 -0.79965 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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0.22862 0.22814 0.22749 0.72725 0.85192 0.92053 0.68135 0.88315 0.96935 0.74112 1.22724 0.97866 1.00933 1.07577 0.91270 1.80557 1.79106 1.79676 0.21066 0.21308 0.21237 0.77786 0.59132 0.66066 0.91796 0.55046 0.72076 0.74225 1.22729 0.95492 1.02590 0.98453 0.59554 1.83028 1.83111 1.82829 0.16529 0.16418 0.16634 0.56920 0.58643 0.53358 0.35741 0.43557 0.42673 1.15915 0.83116 0.79913 0.86803 0.99004 1.10183 1.01355 0.27253 0.45348 0.30820 1.15915 0.83117 0.79882 0.86870 0.99536 1.10794 1.00208 0.25500 0.39998 0.37554 1.17434 0.81405 0.76336 0.29840 0.85921 0.87322 0.85347 -0.10666 0.07826 -0.01411 1.17433 0.81407 0.76237 0.29993 0.83063 0.83968 0.91881 -0.08682 0.11072 -0.03508 1.17440 0.81399 0.73999 0.57950 0.88771 0.87213 0.84034 -0.10405 -0.03127 0.13127 1.17428 0.81414 0.74337 0.52368 0.87403 0.86109 0.91072 0.05094 0.21460 0.18795 1.17432 0.81417 0.74671 0.52171 0.88162 0.85168 0.89874 0.07110 0.22557 0.15826 1.17441 0.81403 0.75684 0.55200 0.94821 0.86162 0.79553 0.16552 0.05232 0.16536 1.17442 0.81401 0.75636 0.56309 0.89979 0.90049 0.80065 -0.01835 0.21862 0.21999 1.17448 0.81404 0.74787 0.63216 0.77795 0.83488 0.92402 -0.00648 0.14494 0.02835 1.17435 0.81417 0.74995 0.51626 0.90579 0.82786 0.88938 0.12710 0.13176 0.08577 1.17442 0.81414 0.75649 0.52397 0.90595 0.88818 0.80892 -0.04892 0.18125 0.21714 1.17442 0.81414 0.75753 0.52009 0.93386 0.86747 0.80205 0.12768 0.04199 0.17286 1.17445 0.81415 0.75964 0.53048 0.93039 0.87257 0.79032 0.08946 0.09523 0.16487 0.48560 0.18117 0.48599 0.18381 0.51008 0.23280 0.51329 0.25297 0.51321 0.21617 0.50650 0.20994 0.51131 0.23645 0.51466 0.24703 0.51443 0.24799 0.51478 0.24829 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 Cl S P N N C C C C C C C C C C C C H H H H H H H H H H -0.074931 -0.193359 0.575156 -0.797101 -0.793737 0.406456 0.371362 0.096008 -0.354796 -0.343890 -0.285846 -0.329076 -0.072199 -0.222396 -0.221525 -0.212090 -0.221561 0.333239 0.330202 0.257116 0.233737 0.270619 0.283562 0.252238 0.238309 0.237576 0.236928 0.00000 -1.45464938e+00 8.20975669e-01 8.22141790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6973 2.0867 2.0897 4.7320 -122.1085 -126.7586 -115.8626 -9.4329 -0.3559 -10.3185 -0.5320 -5.1820 5.7140 -9.4329 -0.3559 -10.3185 -231.8604 68.4282 67.3486 -36.9796 11.2856 25.8602 2.0826 21.1789 50.3962 -16.9829 -6735.7064 -1534.6490 -876.4973 -475.0673 -214.1471 -341.0478 -277.2754 -305.3529 -297.8317 -1398.5980 -1258.4342 -401.5526 -62.7336 -152.2163 -105.3790 0 -1771.1493363 4.535E-9 1.05E-4 -0.3954942,-3.8527136,4.2482078,-7.0131091,-0.2646238,-7.6715437 C01 [X(C12H10Cl1N2P1S1)] -1.4546494 0.8209757 0.8221418 @ 0.000183181 0.000104625 -0.000038638 0.000031056 0.000269019 0.000190342 -0.000205033 -0.000477439 -0.000361775 0.000035061 0.000289615 -0.000034180 0.000165926 -0.000057173 0.000160099 0.000134195 -0.000038347 -0.000015790 -0.000042712 0.000033470 0.000113566 -0.000040281 0.000039871 0.000002517 0.000053900 0.000053623 -0.000018655 0.000034762 0.000059505 0.000020860 0.000003701 0.000016004 0.000013922 -0.000025625 0.000005768 0.000031217 -0.000280848 -0.000131532 0.000012259 0.000035912 -0.000036628 0.000009230 0.000010563 -0.000002201 -0.000015890 0.000013278 -0.000007800 0.000014230 -0.000000727 -0.000006547 0.000003059 -0.000026248 -0.000053460 -0.000143869 -0.000089639 -0.000063635 0.000069412 -0.000018518 -0.000004965 -0.000001145 0.000008993 0.000006129 0.000001066 0.000003393 0.000000471 -0.000006412 0.000007409 -0.000005247 0.000001003 0.000003016 0.000001341 -0.000002027 0.000000732 0.000005501 -0.000002611 0.000000079 -0.000002936 -0.000000319 0.000004472 0.000002970 -0.000001472 270.6335609999998 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,13,8,7,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4,17.1/rA:27ClS1P4NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s6;s7;s8;s8;s1s9;s10s13;s11;s12;s15s16;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000258918 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10ClN2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.6335609999998 0 1 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,13,8,7,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4,17.1/rA:27ClS1P4NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s6;s7;s8;s8;s1s9;s10s13;s11;s12;s15s16;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13472.inp" -scrdir="/scratch/" chk=000258918-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 000258918 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 35 32 31 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 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 3 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000448 0.000115 0.094461 0.032869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.989280e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.4767991766 214 484 214 72 72 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 27 27 27 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 0 270.6335609999998 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,13,8,7,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4,17.1/rA:27ClS1P4NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s6;s7;s8;s8;s1s9;s10s13;s11;s12;s15s16;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.151202 0.000000 6.770684 2.081770 0.000000 5.316354 3.332363 1.777583 0.000000 6.018021 3.332618 1.775143 2.460305 0.000000 4.089287 4.277477 2.686652 1.409800 2.348598 0.000000 4.618719 4.278312 2.687037 2.348096 1.412424 1.432140 0.000000 7.861294 3.289378 1.863371 2.933032 2.934053 3.907830 3.910393 0.000000 2.786906 5.514703 4.059088 2.529724 3.672024 1.407586 2.469261 5.190594 0.000000 4.118184 5.516273 4.059519 3.667466 2.535476 2.464250 1.406203 5.195156 2.866715 0.000000 7.549785 4.611168 2.838455 3.316276 3.330132 3.988411 3.997383 1.415985 5.092545 5.107158 0.000000 9.220613 3.441776 2.841249 4.104748 4.095316 5.215829 5.213631 1.412152 6.504439 6.502047 2.462078 0.000000 1.827932 6.500637 5.043961 3.760723 4.191670 2.409636 2.790799 6.187626 1.412927 2.436564 5.972426 7.551011 0.000000 2.794531 6.529737 5.074541 4.223823 3.788375 2.825542 2.437213 6.218515 2.476554 1.419518 6.005597 7.578714 1.405823 0.000000 8.698715 5.723403 4.155293 4.658512 4.669138 5.346726 5.354471 2.439946 6.359469 6.373412 1.411772 2.834820 7.209670 7.240871 0.000000 10.178566 4.835909 4.158183 5.248032 5.241237 6.313104 6.312134 2.438261 7.534616 7.534366 2.834229 1.413291 8.559442 8.586956 2.452922 0.000000 9.947275 5.815546 4.677535 5.474127 5.475773 6.367924 6.371164 2.814173 7.473075 7.479884 2.449917 2.450276 8.411858 8.440836 1.415814 1.414332 0.000000 5.534677 3.618734 2.467451 1.018634 3.458670 2.135409 3.304865 3.400078 2.831366 4.554709 3.811216 4.389331 4.208043 4.919300 5.025280 5.476124 5.742599 0.000000 6.704221 3.615328 2.464682 3.457974 1.018595 3.303901 2.135893 3.407976 4.558601 2.838348 3.841536 4.379201 4.885178 4.228147 5.052641 5.471855 5.754554 4.439472 0.000000 2.913724 5.906727 4.575936 2.851567 4.538149 2.189566 3.470047 5.607696 1.093301 3.959891 5.512879 6.847770 2.186168 3.462410 6.703248 7.835037 7.772838 2.754752 5.482598 0.000000 4.976652 5.900430 4.568202 4.529313 2.847243 3.462418 2.181247 5.606449 3.961384 1.094703 5.529306 6.834341 3.429451 2.182135 6.719339 7.825395 7.776120 5.475272 2.751385 5.054511 0.000000 6.576960 4.969069 2.959347 2.979254 3.004670 3.304939 3.320368 2.184511 4.276310 4.300142 1.095545 3.452943 5.040745 5.076988 2.181321 3.929761 3.445183 3.580696 3.627029 4.762804 4.794539 0.000000 9.616381 2.815470 2.944726 4.366771 4.350167 5.541019 5.535288 2.169407 6.855834 6.847716 3.446421 1.096587 7.929796 7.955346 3.931158 2.195583 3.453692 4.588356 4.563364 7.184817 7.161340 4.345536 0.000000 2.920379 7.512869 6.105849 5.316334 4.706261 3.918384 3.431878 7.217975 3.459793 2.186232 6.944483 8.575505 2.174295 1.092985 8.125643 9.553111 9.355480 6.004629 4.998935 4.354549 2.517884 5.988206 8.961752 0.000000 8.739952 6.719307 5.013171 5.281446 5.297205 5.782936 5.793598 3.433825 6.636767 6.656137 2.174719 3.930044 7.372945 7.404270 1.095225 3.445294 2.181681 5.646550 5.683231 6.964303 6.990764 2.510265 5.026369 8.212995 0.000000 11.221537 5.340519 5.016884 6.184278 6.173366 7.308879 7.305805 3.431356 8.543828 8.540121 3.929431 2.175636 9.596973 9.623003 3.445599 1.095203 2.180472 6.346175 6.333934 8.813412 8.797493 5.024963 2.530317 10.592562 4.350570 0.000000 10.848576 6.860068 5.773212 6.524270 6.526166 7.394256 7.397686 3.909851 8.448776 8.456192 3.441172 3.442315 9.363953 9.392235 2.179547 2.179220 1.095678 6.752601 6.765450 8.716469 8.721087 4.349184 4.361730 10.276201 2.510970 2.511249 0.000000 C12H10ClN2PS 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 0 270.6335609999998 AuxInfo=1/0/N:17,15,16,11,12,14,10,9,13,8,7,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.4,17.1/rA:27ClS1P4NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s6;s7;s8;s8;s1s9;s10s13;s11;s12;s15s16;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6786957 0.1739089 0.1539045 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= 44340 LenC2= 7764 LenP2D= 24374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.33D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1770.81611173912 -1770.87152191616 -0.055410177040 -1771.07065123756 -0.199129321399 -1771.01609971480 0.054551522766 -1771.14114841068 -0.125048695881 -1771.14842837174 -0.007279961060 -1771.14914549192 -0.000717120182 -1771.14925286882 -0.000107376903 -1771.14926374209 -0.000010873272 -1771.14926517572 -0.000001433627 -1771.14937564396 -0.000110468243 -1771.14937602339 -0.000000379422 -1771.14937579641 0.000000226972 -1771.14937607828 -0.000000281870 -1771.14937608423 -0.000000005950 -1771.14937608539 -0.000000001157 -1771.14937608546 -0.000000000066 -1771.14937608543 0.000000000022 -1771.14937609 18 1.764773968008e+03 -7.059533880498e+03 2.083133737228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 402653184 MDV= 137867762 LenX= 137867762 LenY= 137821525 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603868. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.22D-14 1.19D-09 XBig12= 5.81D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.22D-14 1.19D-09 XBig12= 1.09D+02 1.83D+00. 81 vectors produced by pass 2 Test12= 1.22D-14 1.19D-09 XBig12= 7.51D-01 1.81D-01. 81 vectors produced by pass 3 Test12= 1.22D-14 1.19D-09 XBig12= 1.02D-03 4.32D-03. 70 vectors produced by pass 4 Test12= 1.22D-14 1.19D-09 XBig12= 4.21D-07 5.66D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.19D-09 XBig12= 5.61D-11 5.84D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.19D-09 XBig12= 4.97D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.429 20.959 178.270 -6.899 -4.601 126.141 498.879 87.615 385.006 -18.250 -18.288 257.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1611.100S 2018-02-21T17:11:27.000+01:00 -100.69729 -88.05040 -76.48256 -14.04069 -14.03949 -9.96734 -9.96367 -9.96254 -9.94488 -9.93474 -9.93181 -9.93116 -9.93045 -9.92914 -9.92226 -9.92110 -9.91588 -9.17632 -7.65108 -7.00208 -6.98826 -6.98812 -6.45386 -5.67698 -5.66507 -5.66275 -4.67072 -4.67045 -4.66810 -0.90989 -0.82741 -0.80556 -0.79965 -0.75628 -0.71713 -0.69939 -0.68739 -0.67515 -0.64512 -0.59757 -0.58056 -0.56779 -0.55626 -0.54280 -0.50311 -0.48958 -0.47373 -0.44280 -0.43306 -0.42668 -0.42012 -0.40696 -0.40593 -0.40576 -0.39716 -0.38116 -0.35357 -0.35295 -0.34447 -0.33376 -0.33100 -0.32482 -0.30832 -0.29900 -0.26488 -0.25849 -0.25616 -0.24998 -0.22014 -0.20728 -0.20391 -0.17952 -0.08662 -0.06062 -0.05008 -0.03717 -0.03010 -0.01675 -0.00564 0.01726 0.04890 0.07484 0.07559 0.08389 0.09886 0.10053 0.11235 0.11598 0.12831 0.12928 0.14208 0.14644 0.15184 0.15844 0.18608 0.19483 0.20103 0.20681 0.21443 0.23767 0.24905 0.25014 0.26625 0.27131 0.28831 0.30553 0.30894 0.31511 0.31716 0.32549 0.33125 0.33305 0.34765 0.34992 0.35304 0.36410 0.36818 0.37413 0.37611 0.38039 0.38461 0.38647 0.39074 0.39201 0.40482 0.40832 0.41175 0.42080 0.43855 0.44536 0.44923 0.45043 0.46285 0.47136 0.49947 0.51129 0.52360 0.55635 0.57121 0.58181 0.58589 0.59318 0.60388 0.60638 0.61448 0.62036 0.62675 0.63402 0.64413 0.65715 0.67062 0.69537 0.71103 0.71660 0.72934 0.76976 0.79051 0.79289 0.79882 0.81994 0.86228 0.88650 0.89135 0.91083 0.92584 0.94433 0.94877 0.96634 0.97983 1.01115 1.04707 1.05524 1.08942 1.09457 1.11399 1.13495 1.17108 1.17939 1.24191 1.29497 1.32259 1.39030 1.43296 1.44138 1.46149 4.66511 4.67567 4.78515 5.13183 5.16371 5.23826 5.88053 5.91375 5.91502 6.37339 7.30660 8.81292 22.25672 22.29308 22.51376 22.52836 22.53445 22.57146 22.61912 22.62778 22.65332 22.67802 22.75170 22.76184 31.49815 31.51630 166.76619 191.49822 217.71431 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 Cl S P N N C C C C C C C C C C C C H H H H H H H H H H -0.074988 -0.193456 0.575186 -0.797048 -0.793666 0.406531 0.371335 0.096115 -0.354814 -0.343920 -0.285865 -0.329170 -0.072157 -0.222472 -0.221514 -0.212106 -0.221525 0.333240 0.330220 0.257105 0.233738 0.270613 0.283570 0.252257 0.238304 0.237578 0.236909 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S P N N C C C C C C C C C C C C -0.074988 -0.193456 0.575186 -0.463808 -0.463446 0.406531 0.371335 0.096115 -0.097709 -0.110182 -0.015252 -0.045599 -0.072157 0.029785 0.016789 0.025472 0.015384 0.00000 1.24218057e+00 -1.31286844e+00 4.46867109e-01 2.90428645e+02 2.09593942e+01 1.78269527e+02 -6.89902941e+00 -4.60092441e+00 1.26141132e+02 -6.6298 -0.0028 -0.0016 -0.0012 6.2152 8.3370 18.7217 31.3625 62.3144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0778 31.3476 62.2953 100.7235 119.0590 140.7043 175.9083 202.4277 237.8056 238.6672 261.0602 312.1851 344.5066 368.1667 395.8988 399.2354 424.2779 454.1556 463.2986 490.7973 509.6215 569.7307 580.7275 608.6255 646.2213 652.8706 692.3876 697.8432 730.0736 759.7178 768.5813 779.4866 793.6133 825.1020 847.0781 858.9412 889.2452 912.0325 940.8428 986.2829 988.4485 1007.7786 1018.6722 1061.9750 1078.0210 1081.8232 1119.1774 1175.3007 1188.4717 1212.2303 1223.2070 1252.4643 1298.8124 1309.9449 1316.4104 1383.4109 1417.2427 1427.8627 1439.7294 1463.4159 1492.0611 1587.4875 1592.0021 1598.7288 1612.7666 3127.8618 3133.8771 3143.7763 3148.8723 3155.7940 3169.0233 3169.2349 3178.9268 3606.7054 3607.8037 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