Gaussian 09 GINC-KIMIK2075 CBGUSER 000177585 EM64L-G09RevD.01 14-Sep-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 230.22419999999988 0 1 AuxInfo=1/0/N:15,12,13,16,9,10,11,17,14,5,7,6,8,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:26SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s1s2s5;;s1s3s7;s5;s5;s7;s9;s10;s4s7;s12s13;s11;s4s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24818.inp" -scrdir="/scratch/" chk=000177585.chk nprocshared=4 mem=3GB #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 000177585 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 5 7 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 6 8 3 6 8 14 17 6 9 10 8 11 14 12 18 13 19 16 20 15 21 15 22 23 24 17 25 26 1.7147 1.7153 1.384 1.3151 1.316 1.352 1.3519 1.4426 1.3948 1.3949 1.4415 1.3897 1.3847 1.395 1.0874 1.3949 1.0857 1.3905 1.087 1.3948 1.0861 1.3949 1.0862 1.0848 1.0861 1.3855 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 2 14 6 6 9 1 1 2 8 8 11 1 1 3 5 5 12 5 5 13 7 7 16 9 9 15 10 10 15 4 4 7 12 12 13 11 11 17 4 4 16 1 2 3 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 8 6 8 17 9 10 10 2 5 5 11 14 14 3 7 7 12 18 18 13 19 19 16 20 20 15 21 21 15 22 22 7 23 23 13 24 24 17 25 25 16 26 26 86.8833 111.7403 111.7379 116.3608 120.0436 119.96 119.9964 114.8506 119.4088 125.7404 120.9873 121.0032 118.0094 114.788 119.4625 125.7496 120.0093 121.3233 118.6671 119.9998 123.5779 116.4044 119.6864 121.4037 118.9097 119.9904 120.0229 119.9866 120.0008 120.0543 119.944 123.9937 112.1869 123.8056 120.0033 119.9952 120.0015 117.9019 121.0211 121.077 124.0477 115.1764 120.7759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 3 3 2 2 17 17 14 14 9 9 10 10 6 6 10 10 6 6 9 9 11 11 14 14 8 8 14 14 8 8 11 11 5 5 18 18 5 5 19 19 7 7 20 20 9 9 21 21 10 10 22 22 11 11 25 25 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 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 16 16 16 16 6 6 8 8 3 6 6 8 8 14 14 17 17 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 2 5 3 7 8 1 5 1 7 7 23 16 26 1 2 1 2 12 18 12 18 13 19 13 19 1 3 1 3 16 20 16 20 4 23 4 23 15 21 15 21 15 22 15 22 17 25 17 25 13 24 13 24 12 24 12 24 4 26 4 26 -0.0125 -179.8497 0.0025 -179.9985 -0.0165 0.019 179.8443 0.0073 -179.9916 0.0086 178.6977 -0.0135 179.9877 160.0051 -19.8129 -19.953 160.229 -179.9504 -0.1472 0.0078 179.811 179.9541 -1.642 -0.0041 178.3998 -160.0034 19.9954 20.0108 -159.9904 -179.9846 0.1732 0.0016 -179.8406 179.9832 1.444 -0.003 -178.5422 -0.0074 179.9668 -179.8158 0.1584 0.0 179.65 -178.5153 1.1347 -0.006 -179.957 179.8401 -0.1108 0.0033 -179.9165 -179.9709 0.1093 0.0004 179.9202 -179.65 0.2697 0.0125 -179.9888 179.9634 -0.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6691 LenP2D= 21960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.07D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.01482 0.01778 0.01936 0.01962 0.02026 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02160 0.02220 0.02237 0.02248 0.02272 0.02297 0.02316 0.02331 0.02622 0.04425 0.13528 0.15995 0.16000 0.16000 0.16000 0.16001 0.16008 0.16023 0.16097 0.16233 0.21997 0.22002 0.22035 0.23295 0.23470 0.23714 0.25000 0.25004 0.25024 0.25223 0.26105 0.31512 0.33328 0.35129 0.35190 0.35263 0.35268 0.35290 0.35357 0.35406 0.35490 0.35589 0.39309 0.40945 0.42225 0.42727 0.43819 0.45101 0.46409 0.46480 0.46537 0.47263 0.47587 0.48969 0.50737 0.53815 0.55402 0.58509 0.60100 RFO step: Lambda=-4.78033313D-07. 1 2 0.00091020 0.00000045 0.00000045 0.00000034 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 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 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 3.48145 3.46860 2.62945 2.53297 2.53295 2.57230 2.58281 2.76843 2.69344 2.68679 2.76468 2.69164 2.68963 2.66020 2.06761 2.66403 2.07227 2.65892 2.06730 2.67596 2.06974 2.67330 2.06944 2.07420 2.07003 2.67580 2.06775 2.07036 1.48395 1.99233 1.98985 2.05030 2.07481 2.12852 2.07986 1.97661 2.14212 2.16445 2.09186 2.13756 2.05376 1.98204 2.14663 2.15451 2.09736 2.07074 2.11508 2.10088 2.09621 2.08609 2.07684 2.07818 2.12816 2.10091 2.08814 2.09414 2.09775 2.08925 2.09618 2.16072 2.01648 2.10599 2.08961 2.09737 2.09620 2.07673 2.10960 2.09686 2.14802 2.02154 2.11362 -0.00048 3.14144 -0.00005 -3.14125 -0.00096 0.00091 -3.14103 0.00056 -3.14143 0.00121 -3.14123 0.00123 -3.14145 -3.13761 0.00436 0.00348 -3.13774 3.14021 -0.00113 -0.00089 3.14095 -3.14007 0.00180 0.00102 -3.14030 3.13676 -0.00441 -0.00429 3.13774 -3.13963 0.00164 0.00144 -3.14048 3.13851 -0.00218 -0.00254 3.13995 0.00010 -3.14131 3.14144 0.00003 -0.00035 3.14132 3.14097 -0.00054 0.00077 -3.14152 -3.14049 0.00041 0.00058 -3.14130 -3.14120 0.00011 -0.00045 3.14142 3.14106 -0.00025 -0.00222 3.14051 3.14006 -0.00039 -0.00001 0.00008 0.00007 0.00025 0.00019 -0.00009 0.00001 -0.00002 0.00009 0.00007 -0.00003 0.00010 0.00008 -0.00005 -0.00001 -0.00004 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00008 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00012 -0.00009 0.00003 -0.00002 -0.00001 -0.00005 0.00012 -0.00006 -0.00003 -0.00004 0.00007 0.00001 -0.00007 0.00006 -0.00003 -0.00005 0.00008 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00005 -0.00006 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00053 -0.00044 0.00026 0.00023 0.00022 0.00007 0.00004 0.00011 -0.00002 0.00003 0.00011 0.00000 0.00003 0.00005 0.00002 0.00004 0.00002 0.00006 0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00001 0.00004 0.00001 0.00002 0.00009 -0.00020 -0.00017 0.00001 -0.00002 -0.00001 0.00003 0.00016 0.00011 -0.00027 -0.00003 -0.00002 0.00005 0.00012 0.00012 -0.00025 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00003 0.00003 -0.00004 0.00007 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00030 0.00005 -0.00021 -0.00003 0.00016 -0.00033 -0.00008 0.00008 -0.00010 -0.00017 0.00004 -0.00005 0.00012 -0.00188 -0.00215 -0.00200 -0.00227 -0.00004 -0.00004 0.00008 0.00007 0.00003 -0.00006 -0.00008 -0.00018 0.00182 0.00202 0.00198 0.00218 0.00004 0.00001 -0.00011 -0.00014 0.00009 -0.00013 0.00025 0.00003 -0.00003 -0.00006 -0.00002 -0.00005 0.00004 -0.00002 0.00013 0.00007 -0.00009 -0.00001 -0.00005 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00007 0.00006 0.00018 0.00000 0.00010 -0.00008 -0.00008 0.00018 0.00004 0.00032 0.00022 -0.00020 -0.00002 -0.00009 0.00020 0.00013 -0.00012 0.00020 0.00014 -0.00012 -0.00003 -0.00010 0.00002 -0.00013 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00002 -0.00002 0.00022 0.00004 0.00012 -0.00003 0.00011 -0.00007 -0.00004 -0.00015 0.00041 -0.00025 0.00014 -0.00008 -0.00005 -0.00024 0.00041 -0.00017 -0.00008 -0.00029 0.00038 0.00005 -0.00034 0.00029 -0.00012 -0.00033 0.00045 0.00008 0.00002 -0.00010 -0.00005 0.00008 -0.00003 0.00009 0.00019 -0.00028 0.00004 -0.00003 -0.00002 0.00013 0.00011 -0.00023 -0.00001 0.00009 -0.00007 0.00034 -0.00015 0.00024 0.00004 0.00104 -0.00084 -0.00034 -0.00075 -0.00055 -0.00030 0.00078 -0.00024 0.00068 0.00142 0.00088 0.00135 0.00081 0.00004 -0.00003 0.00010 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00236 -0.00258 -0.00255 -0.00277 -0.00031 -0.00033 -0.00013 -0.00015 0.00067 -0.00046 0.00049 -0.00065 -0.00011 -0.00006 -0.00004 0.00002 -0.00004 0.00001 -0.00004 0.00000 -0.00037 -0.00027 -0.00035 -0.00024 0.00005 0.00005 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00058 -0.00039 0.00048 -0.00049 -0.00060 -0.00026 0.00030 0.00055 0.00043 -0.00013 0.00002 0.00002 0.00017 0.00016 -0.00001 0.00021 0.00017 -0.00007 -0.00001 -0.00007 0.00004 -0.00007 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00006 0.00001 0.00007 0.00004 0.00000 0.00032 -0.00016 -0.00005 -0.00002 0.00009 -0.00008 -0.00001 0.00001 0.00052 -0.00052 0.00010 -0.00010 -0.00001 -0.00012 0.00053 -0.00042 -0.00010 -0.00028 0.00037 0.00003 -0.00038 0.00035 -0.00014 -0.00031 0.00044 0.00008 -0.00003 -0.00005 -0.00004 0.00005 0.00000 0.00005 0.00027 -0.00031 0.00004 -0.00001 -0.00003 0.00013 0.00007 -0.00019 -0.00002 0.00008 -0.00006 0.00064 -0.00010 0.00003 0.00001 0.00120 -0.00116 -0.00042 -0.00067 -0.00065 -0.00047 0.00081 -0.00029 0.00080 -0.00046 -0.00127 -0.00064 -0.00146 0.00000 -0.00008 0.00018 0.00010 0.00008 -0.00001 -0.00011 -0.00020 -0.00054 -0.00056 -0.00057 -0.00059 -0.00026 -0.00032 -0.00023 -0.00029 0.00076 -0.00059 0.00073 -0.00062 -0.00014 -0.00011 -0.00006 -0.00003 0.00000 -0.00002 0.00009 0.00007 -0.00046 -0.00028 -0.00040 -0.00022 0.00003 0.00004 0.00000 0.00002 0.00004 0.00003 0.00006 0.00004 0.00076 -0.00039 0.00057 -0.00057 3.48085 3.46834 2.62975 2.53352 2.53338 2.57217 2.58284 2.76844 2.69361 2.68696 2.76467 2.69185 2.68980 2.66013 2.06759 2.66397 2.07231 2.65885 2.06728 2.67598 2.06977 2.67331 2.06946 2.07425 2.07004 2.67587 2.06779 2.07036 1.48427 1.99217 1.98980 2.05028 2.07490 2.12844 2.07984 1.97662 2.14264 2.16393 2.09197 2.13746 2.05375 1.98192 2.14717 2.15410 2.09726 2.07047 2.11546 2.10091 2.09583 2.08644 2.07670 2.07788 2.12860 2.10099 2.08811 2.09409 2.09771 2.08930 2.09618 2.16076 2.01675 2.10567 2.08965 2.09737 2.09617 2.07685 2.10967 2.09666 2.14801 2.02162 2.11356 0.00015 3.14135 -0.00002 -3.14124 0.00024 -0.00025 -3.14144 -0.00011 3.14110 0.00074 -3.14042 0.00094 -3.14065 -3.13806 0.00309 0.00283 -3.13920 3.14021 -0.00121 -0.00071 3.14106 -3.13999 0.00178 0.00090 -3.14051 3.13621 -0.00497 -0.00486 3.13714 -3.13990 0.00132 0.00120 -3.14077 3.13928 -0.00277 -0.00181 3.13933 -0.00004 -3.14142 3.14138 -0.00001 -0.00035 3.14130 3.14106 -0.00047 0.00032 3.14139 -3.14089 0.00019 0.00060 -3.14125 -3.14120 0.00013 -0.00041 3.14145 3.14112 -0.00020 -0.00147 3.14012 3.14064 -0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000044 0.003143 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.929879e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 5 7 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 6 8 3 6 8 14 17 6 9 10 8 11 14 12 18 13 19 16 20 15 21 15 22 23 24 17 25 26 1.8423 1.8355 1.3914 1.3404 1.3404 1.3612 1.3668 1.465 1.4253 1.4218 1.463 1.4244 1.4233 1.4077 1.0941 1.4097 1.0966 1.407 1.094 1.4161 1.0953 1.4146 1.0951 1.0976 1.0954 1.416 1.0942 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 2 14 6 6 9 1 1 2 8 8 11 1 1 3 5 5 12 5 5 13 7 7 16 9 9 15 10 10 15 4 4 7 12 12 13 11 11 17 4 4 16 1 2 3 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 8 6 8 17 9 10 10 2 5 5 11 14 14 3 7 7 12 18 18 13 19 19 16 20 20 15 21 21 15 22 22 7 23 23 13 24 24 17 25 25 16 26 26 85.0241 114.152 114.0099 117.4736 118.8777 121.9554 119.1669 113.2514 122.7345 124.0141 119.855 122.4732 117.6717 113.5625 122.9929 123.4446 120.1699 118.6448 121.1853 120.3714 120.1042 119.5244 118.9942 119.0712 121.9346 120.3732 119.6414 119.9855 120.1925 119.7054 120.1021 123.7999 115.5359 120.6642 119.7261 120.1707 120.1032 118.9876 120.8713 120.141 123.0727 115.8258 121.1015 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 8 6 6 6 3 3 2 2 17 17 14 14 9 9 10 10 6 6 10 10 6 6 9 9 11 11 14 14 8 8 14 14 8 8 11 11 5 5 18 18 5 5 19 19 7 7 20 20 9 9 21 21 10 10 22 22 11 11 25 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 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 16 16 16 6 6 8 8 3 6 6 8 8 14 14 17 17 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 2 5 3 7 8 1 5 1 7 7 23 16 26 1 2 1 2 12 18 12 18 13 19 13 19 1 3 1 3 16 20 16 20 4 23 4 23 15 21 15 21 15 22 15 22 17 25 17 25 13 24 13 24 12 24 12 24 4 26 4 -0.0278 179.9915 -0.0028 -179.9804 -0.055 0.0521 -179.9675 0.0319 180.0094 0.0695 -179.9794 0.0705 -179.9917 -179.7718 0.2496 0.1992 -179.7794 179.9207 -0.065 -0.051 179.9633 -179.9127 0.1029 0.0582 -179.9262 179.723 -0.2525 -0.2456 179.779 -179.8877 0.0938 0.0823 -179.9362 179.8235 -0.1252 -0.1457 179.9057 0.0058 -179.9838 179.9911 0.0015 -0.02 179.9844 179.9645 -0.0311 0.0443 180.0043 -179.9366 0.0234 0.033 -179.9832 -179.9775 0.0064 -0.0259 179.9903 179.9697 -0.0141 -0.1273 179.9381 179.9123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22419999999988 AuxInfo=1/0/N:15,12,13,16,9,10,11,17,14,5,7,6,8,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:26SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s1s2s5;;s1s3s7;s5;s5;s7;s9;s10;s4s7;s12s13;s11;s4s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.562199 0.000000 2.562629 1.384011 0.000000 4.381007 5.949511 4.848780 0.000000 2.729571 2.455006 3.628429 7.080708 0.000000 1.714662 1.315100 2.234573 5.841507 1.442635 0.000000 2.729979 3.628029 2.454899 2.416349 5.156934 3.773411 0.000000 1.715332 2.235274 1.315996 3.723656 3.774388 2.358517 1.441529 0.000000 3.997035 2.938558 4.290325 8.281797 1.394789 2.457937 6.193150 4.763933 0.000000 3.030766 3.671590 4.661675 7.284455 1.394862 2.456966 5.716596 4.482737 2.415865 0.000000 3.999766 4.305472 2.954544 2.795260 6.202941 4.773285 1.389690 2.464145 7.073505 6.927694 0.000000 5.122388 4.324078 5.675845 9.485246 2.416107 3.736097 7.496921 6.082330 1.394960 2.789820 8.432718 0.000000 4.409839 4.852029 5.961406 8.628007 2.415987 3.735324 7.108191 5.864566 2.789619 1.394882 8.310682 2.415999 0.000000 3.049415 4.667317 3.671443 1.351969 5.733137 4.495026 1.384740 2.460058 6.936069 5.980825 2.378270 8.139619 7.342508 0.000000 5.288942 5.113743 6.385911 9.638202 2.789764 4.232399 7.892267 6.545417 2.415915 2.416011 8.979173 1.394834 1.394876 8.315844 0.000000 5.109913 5.683949 4.334256 2.417600 7.494164 6.080223 2.403931 3.731972 8.423992 8.112912 1.390534 9.768511 9.501443 2.728692 10.250792 0.000000 5.208479 6.330988 5.066927 1.351926 7.818408 6.475220 2.727198 4.168331 8.903641 8.212220 2.378311 10.185186 9.586516 2.297533 10.490428 1.385511 0.000000 4.362533 2.678677 4.018214 8.422158 2.169058 2.701367 6.175205 4.752620 1.087395 3.410057 6.867976 2.140955 3.876800 7.099830 3.392207 8.249639 8.888664 0.000000 2.669823 4.016263 4.741143 6.607071 2.190797 2.737820 5.333024 4.279095 3.422322 1.085718 6.641392 3.873794 2.114578 5.362084 3.374164 7.715318 7.645716 4.342306 0.000000 4.376363 4.048137 2.706792 3.882118 6.200433 4.776321 2.164989 2.715798 6.881251 7.110407 1.087038 8.268715 8.460286 3.378957 8.971207 2.139324 3.363215 6.514214 6.985847 0.000000 6.090031 4.994077 6.364692 10.418726 3.400455 4.610153 8.341114 6.912731 2.154452 3.875925 9.182779 1.086105 3.400142 9.073724 2.153952 10.543341 11.049048 2.460075 4.959748 8.917386 0.000000 5.002146 5.792858 6.813482 8.997601 3.400640 4.609516 7.713145 6.570350 3.875770 2.154763 8.983788 3.399895 1.086163 7.771851 2.153584 10.101148 10.052629 4.962931 2.421967 9.232406 4.296545 0.000000 2.703068 4.763744 4.030018 2.027880 5.368347 4.309050 2.183084 2.751314 6.672923 5.377569 3.391676 7.767803 6.687815 1.084804 7.774089 3.809748 3.238499 6.999417 4.624342 4.323267 8.762550 7.002260 0.000000 6.338236 6.180048 7.465865 10.665485 3.875840 5.318475 8.966292 7.627929 3.400139 3.400232 10.062083 2.154019 2.154124 9.353603 1.086076 11.328452 11.545840 4.285399 4.261241 10.052803 2.480626 2.480104 8.772446 0.000000 6.088614 6.395700 5.024968 3.390762 8.357551 6.929277 3.394033 4.619431 9.195709 9.063569 2.159210 10.562909 10.447976 3.812352 11.129806 1.083978 2.155258 8.922958 8.722208 2.474778 11.280274 11.089473 4.892396 12.211325 0.000000 6.240411 7.414226 6.140556 2.062318 8.880453 7.550310 3.811517 5.252146 9.980917 9.226775 3.374325 11.253846 10.590611 3.261507 11.528999 2.153021 1.085066 9.971857 8.614132 4.275915 12.125351 11.013016 4.085392 12.576735 2.500259 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74104 1.22733 0.97792 1.00605 1.09052 0.84729 1.79317 1.80058 1.80485 0.21055 0.20904 0.20910 0.64584 0.74498 0.79149 0.26643 0.51070 0.77634 1.15995 0.83001 0.90514 0.78013 0.89777 1.07571 0.89027 0.05086 0.19553 0.26091 1.15995 0.83001 0.90543 0.77792 0.89972 1.07695 0.88554 0.05273 0.19494 0.25923 1.15979 0.83028 0.89546 0.73485 0.95022 1.15328 0.81885 -0.09788 0.26308 0.27570 1.17426 0.81381 0.75685 0.39309 0.90127 0.94124 0.80835 -0.18552 -0.25198 0.18045 1.17436 0.81368 0.77288 0.59271 0.95503 0.84986 0.82724 -0.05489 0.17645 0.27011 1.17423 0.81381 0.75808 0.37582 0.91016 0.94537 0.80894 -0.21496 -0.22638 0.18924 1.17434 0.81371 0.76894 0.61185 0.95004 0.85092 0.83691 -0.05952 0.15831 0.27133 1.17435 0.81397 0.75569 0.54201 0.92513 0.95337 0.75219 0.06048 0.17944 0.21074 1.17433 0.81397 0.75192 0.54630 0.94178 0.92761 0.77041 0.09860 0.09135 0.23931 1.17436 0.81397 0.76015 0.52159 0.93204 0.96124 0.73428 0.01330 0.18005 0.19781 1.17438 0.81410 0.75598 0.51594 0.93589 0.93319 0.75649 0.05417 0.05276 0.23776 1.17438 0.81409 0.75574 0.51359 0.92269 0.94477 0.75857 -0.01729 0.14632 0.23278 1.17434 0.81395 0.76203 0.53631 0.90151 0.95047 0.76659 0.17148 0.18098 0.21544 1.17439 0.81411 0.75885 0.51009 0.94796 0.92144 0.75064 0.14886 -0.01977 0.22723 1.17435 0.81410 0.75718 0.49138 0.94144 0.93834 0.76206 0.04220 0.02897 0.23615 1.17439 0.81414 0.77153 0.48182 0.94678 0.90779 0.74806 0.15594 0.14625 0.21013 0.51488 0.20872 0.51933 0.23939 0.51424 0.20031 0.51953 0.24038 0.51979 0.24204 0.52088 0.21614 0.51972 0.24003 0.51708 0.23786 0.52130 0.22450 -1.4118 -0.8931 1.0806 1.9896 -81.7172 -108.0523 -109.1820 12.5775 1.3154 3.9891 17.9333 -8.4018 -9.5315 12.5775 1.3154 3.9891 -27.5980 12.3581 -6.1759 -33.6358 57.9909 18.6430 7.2391 7.0883 4.1374 -3.3751 -5950.6284 -869.9071 -144.4236 253.6950 26.2541 89.5139 17.4294 -1.2756 -5.3131 -1301.2146 -1317.7033 -176.0958 26.6707 9.5646 -9.7967 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 0 230.22419999999988 AuxInfo=1/0/N:15,12,13,16,9,10,11,17,14,5,7,6,8,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:26SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s1s2s5;;s1s3s7;s5;s5;s7;s9;s10;s4s7;s12s13;s11;s4s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672153 0.000000 2.670707 1.391444 0.000000 4.597788 6.081793 4.924073 0.000000 2.908466 2.477852 3.690358 7.430448 0.000000 1.842305 1.340388 2.293246 6.096133 1.464988 0.000000 2.904138 3.683574 2.469518 2.456451 5.371834 3.935882 0.000000 1.835505 2.291396 1.340378 3.793724 3.936527 2.485269 1.463008 0.000000 4.212749 2.906372 4.290469 8.582565 1.425305 2.488875 6.359954 4.897032 0.000000 3.231998 3.764975 4.810635 7.804442 1.421789 2.524374 6.053845 4.730434 2.455242 0.000000 4.214079 4.297280 2.913137 2.844988 6.371595 4.906619 1.424357 2.498778 7.165715 7.229030 0.000000 5.363918 4.313803 5.695945 9.860807 2.455583 3.783704 7.707570 6.246700 1.407718 2.825799 8.560294 0.000000 4.638693 4.934054 6.098716 9.195965 2.456765 3.809936 7.460241 6.119949 2.829334 1.409747 8.615630 2.448072 0.000000 3.244418 4.816169 3.764997 1.361202 6.069689 4.746059 1.423293 2.530245 7.234598 6.463616 2.436701 8.502837 7.861738 0.000000 5.543571 5.159055 6.474134 10.140412 2.840047 4.304700 8.192613 6.770968 2.450048 2.448367 9.210777 1.416056 1.414648 8.783642 0.000000 5.342742 5.699500 4.318735 2.446474 7.706380 6.244671 2.439558 3.779299 8.553784 8.477498 1.407041 9.942182 9.879204 2.767525 10.545223 0.000000 5.457555 6.424739 5.116795 1.366766 8.126188 6.708629 2.783677 4.246609 9.143613 8.687114 2.432242 10.487423 10.095458 2.331848 10.922051 1.415974 0.000000 4.517560 2.546727 3.908461 8.566089 2.173422 2.676821 6.212994 4.781549 1.094130 3.439709 6.820114 2.184919 3.923320 7.257321 3.448670 8.226588 8.968987 0.000000 2.771382 4.101011 4.890292 7.156458 2.188161 2.762891 5.675491 4.504979 3.452583 1.096598 6.965549 3.922373 2.171073 5.858498 3.438468 8.113643 8.154436 4.348372 0.000000 4.535812 3.933535 2.571981 3.938774 6.244515 4.808936 2.177108 2.702360 6.838393 7.273471 1.093966 8.246109 8.611668 3.429527 9.044756 2.192011 3.440189 6.341568 7.174107 0.000000 6.337657 4.961598 6.351198 10.751863 3.446242 4.656923 8.515587 7.054187 2.169410 3.921059 9.258074 1.095260 3.441178 9.402972 2.180615 10.657809 11.298292 2.516000 5.017632 8.839389 0.000000 5.221079 5.898031 6.982088 9.646446 3.446558 4.693092 8.112723 6.851938 3.924432 2.171789 9.346625 3.442039 1.095098 8.351245 2.180465 10.551017 10.642933 5.018397 2.492811 9.436185 4.348423 0.000000 2.804827 4.918521 4.120652 2.084648 5.713264 4.543665 2.196365 2.783740 6.996252 5.878168 3.443588 8.168619 7.239438 1.097617 8.280751 3.864467 3.305913 7.184048 5.141691 4.353999 9.137078 7.617241 0.000000 6.605446 6.230964 7.559063 11.202842 3.935458 5.400079 9.283717 7.865290 3.441783 3.440550 10.305986 2.182729 2.180736 9.849396 1.095412 11.640323 12.005938 4.355504 4.341267 10.130762 2.513977 2.513300 9.313363 0.000000 6.335399 6.390137 4.999660 3.424267 8.546067 7.081691 3.441525 4.675432 9.288032 9.405082 2.181058 10.691027 10.794918 3.860986 11.383164 1.094204 2.181337 8.860422 9.103734 2.547169 11.340113 11.511352 4.957367 12.477804 0.000000 6.503334 7.516318 6.198524 2.091174 9.209827 7.798792 3.878649 5.341359 10.238351 9.735296 3.435078 11.579475 11.140830 3.305127 11.995659 2.192710 1.095585 10.061616 9.162889 4.365887 12.393733 11.655382 4.170053 13.076364 2.531350 0.000000 1.7603921 0.1772865 0.1610660 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6615 LenP2D= 21571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1061.82815732236 -1061.81177965705 0.016377665310 -1061.94843764840 -0.136657991342 -1061.58945953126 0.358978117135 -1062.04571943459 -0.456259903330 -1062.07046892861 -0.024749494016 -1062.07416462447 -0.003695695859 -1062.07430173526 -0.000137110797 -1062.07431259855 -0.000010863285 -1062.07431600871 -0.000003410168 -1062.07426389764 0.000052111074 -1062.07426385762 0.000000040020 -1062.07426395325 -0.000000095629 -1062.07426411414 -0.000000160890 -1062.07426414307 -0.000000028931 -1062.07426414430 -0.000000001231 -1062.07426414436 -0.000000000064 -1062.07426414435 0.000000000014 -1062.07426414 18 1.059224009027e+03 -4.804637472036e+03 1.525873774536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.55464034e-01 -3.51384720e-01 4.25121360e-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 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001347910 -0.068106487 0.014875758 -0.002150231 0.029970603 -0.004917385 0.004072096 0.028984139 -0.004536147 0.001918883 -0.007058831 -0.000442104 0.009212084 0.004981420 -0.002058694 -0.035694137 0.005766678 -0.001651461 -0.012458413 0.011595874 -0.001129770 0.033748579 0.005169669 -0.001572956 -0.009960072 0.016615070 0.002145968 -0.008553222 -0.017771640 -0.002009150 0.008497340 0.025338189 0.003302039 -0.004565374 0.007798838 0.001172996 -0.002049209 -0.008849831 -0.000578236 0.010149066 -0.029470642 -0.003941246 -0.014104691 -0.003652199 0.000875433 0.001940237 0.012171755 0.001200810 0.019189274 -0.015371747 -0.000162153 0.006079070 0.003151371 -0.000361169 0.009091678 -0.001285236 -0.000908278 -0.006209148 0.003555345 -0.000268881 -0.003873960 0.004654923 0.001029087 -0.001343343 -0.005896291 -0.000741147 -0.010642790 -0.002512838 -0.001236212 -0.006400888 -0.001679087 0.000342004 0.005036348 0.003928319 0.000980553 0.007722914 -0.002027364 0.000590341 0.068106487 0.013278935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1062.10034254000 -1062.10036135830 -0.000018818299 -1062.10035173141 0.000009626890 -1062.10036377710 -0.000012045692 -1062.10036425590 -0.000000478805 -1062.10036427113 -0.000000015227 -1062.10036427576 -0.000000004625 -1062.10036427597 -0.000000000212 -1062.10036427598 -0.000000000012 -1062.10036427598 -0.000000000002 -1062.10036428 10 1.057795032476e+03 -4.740237949630e+03 1.494649229616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74109 1.22726 0.97912 1.00584 1.08952 0.87904 1.79147 1.79731 1.80562 0.21132 0.21033 0.20970 0.61646 0.69230 0.79019 0.34047 0.54697 0.83887 1.15999 0.83000 0.90510 0.79505 0.88889 1.06920 0.88691 0.05869 0.20351 0.27804 1.16000 0.82999 0.90576 0.79513 0.88871 1.07230 0.88167 0.05998 0.20361 0.27676 1.15981 0.83029 0.89467 0.74403 0.95573 1.13941 0.81536 -0.07272 0.24593 0.28495 1.17433 0.81387 0.75391 0.44928 0.88129 0.93285 0.79891 -0.20964 -0.26174 0.20239 1.17459 0.81372 0.76997 0.64994 0.92468 0.80639 0.79605 -0.05382 0.15934 0.27294 1.17432 0.81388 0.75419 0.44585 0.88879 0.93365 0.79533 -0.23099 -0.22948 0.20977 1.17455 0.81375 0.76579 0.66735 0.92292 0.80888 0.80637 -0.06022 0.13485 0.27315 1.17440 0.81400 0.75631 0.55923 0.92110 0.94370 0.74028 0.05091 0.17004 0.21844 1.17439 0.81401 0.75258 0.56257 0.93276 0.91945 0.75717 0.09629 0.10873 0.24163 1.17442 0.81401 0.76096 0.53829 0.92535 0.95010 0.72324 0.00837 0.16473 0.20628 1.17441 0.81413 0.75524 0.53093 0.92661 0.92831 0.75105 0.03434 0.06357 0.24157 1.17441 0.81413 0.75566 0.52561 0.91432 0.93778 0.75388 -0.01012 0.12420 0.23922 1.17440 0.81400 0.76188 0.55365 0.88899 0.94253 0.75314 0.17001 0.17394 0.21781 1.17444 0.81415 0.75886 0.52802 0.94302 0.91004 0.74153 0.14641 -0.02242 0.23560 1.17440 0.81413 0.75668 0.51289 0.93051 0.93052 0.75286 0.01886 0.04731 0.24176 1.17445 0.81418 0.77157 0.50110 0.94608 0.88534 0.74087 0.14874 0.13299 0.21804 0.51100 0.20722 0.51469 0.25151 0.50969 0.20031 0.51504 0.24969 0.51514 0.25130 0.51526 0.23451 0.51505 0.24919 0.51266 0.24948 0.51548 0.23493 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 S N N N C C C C C C C C C C C C C H H H H H H H H H 0.227130 -0.075362 -0.073890 0.002527 0.464543 -0.313806 0.444681 -0.307387 -0.348415 -0.359580 -0.265737 -0.220173 -0.229083 -0.450354 -0.229656 -0.179922 -0.333366 0.281785 0.233800 0.290007 0.235272 0.233557 0.250225 0.235753 0.237859 0.249589 0.00000 -6.80890402e-01 -1.52622618e-01 -2.09603772e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7307 -0.3879 -0.0533 1.7744 -80.6130 -106.0799 -110.5139 13.3070 1.3133 0.3993 18.4560 -7.0110 -11.4450 13.3070 1.3133 0.3993 -50.8863 33.7930 -9.9883 -35.3868 72.9097 3.8100 5.8794 13.6319 -3.9378 -3.8681 -6411.2063 -864.2422 -131.8119 315.1963 31.6235 78.1375 -34.1615 -1.9967 -41.6639 -1396.5948 -1435.5699 -178.2279 6.9251 10.4341 -13.8035 0 -1062.1003643 5.916E-9 9.267E-5 13.721567,-5.2124921,-8.5090748,9.8934144,0.9764262,0.2968413 C01 [X(C13H9N3S1)] -0.6808904 -0.1526226 -0.0209604 @ -0.000071475 0.000044817 -0.000021531 0.000004791 0.000259937 -0.000075898 -0.000003261 0.000151571 0.000076877 -0.000097991 0.000028080 0.000015602 0.000123224 0.000086922 0.000028521 -0.000118918 -0.000387441 0.000028568 -0.000147975 0.000082869 0.000013302 0.000201903 -0.000241537 -0.000013265 -0.000170616 0.000120199 0.000002478 -0.000145690 -0.000107131 -0.000017096 0.000189899 0.000136221 0.000009415 0.000070516 -0.000031696 -0.000000317 0.000035399 0.000013351 0.000005885 0.000185952 -0.000105505 -0.000096086 0.000001533 0.000000180 -0.000002416 -0.000107209 -0.000012387 -0.000023882 0.000042904 -0.000036489 0.000080207 0.000049073 -0.000024738 -0.000008281 0.000052667 0.000031290 0.000002601 -0.000055191 -0.000030199 -0.000007112 -0.000008489 0.000003724 -0.000001643 -0.000007499 -0.000002024 0.000004635 -0.000052194 0.000012283 0.000036452 -0.000000479 -0.000000327 0.000000957 0.000027291 -0.000007562 -0.000014239 0.000001835 0.000015591 -0.000023735 230.22419999999988 AuxInfo=1/0/N:15,12,13,16,9,10,11,17,14,5,7,6,8,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:26SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s1s2s5;;s1s3s7;s5;s5;s7;s9;s10;s4s7;s12s13;s11;s4s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000177585 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22419999999988 0 1 AuxInfo=1/0/N:15,12,13,16,9,10,11,17,14,5,7,6,8,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:26SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s1s2s5;;s1s3s7;s5;s5;s7;s9;s10;s4s7;s12s13;s11;s4s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25400.inp" -scrdir="/scratch/" chk=000177585-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 000177585 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000379 0.000095 0.015859 0.004527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.270304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.6933345553 196 456 196 62 62 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 26 26 26 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 0 230.22419999999988 AuxInfo=1/0/N:15,12,13,16,9,10,11,17,14,5,7,6,8,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:26SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s1s2s5;;s1s3s7;s5;s5;s7;s9;s10;s4s7;s12s13;s11;s4s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672152 0.000000 2.670707 1.391443 0.000000 4.597788 6.081793 4.924074 0.000000 2.908466 2.477852 3.690358 7.430449 0.000000 1.842305 1.340388 2.293247 6.096134 1.464987 0.000000 2.904138 3.683573 2.469518 2.456451 5.371834 3.935882 0.000000 1.835504 2.291395 1.340378 3.793725 3.936526 2.485268 1.463008 0.000000 4.212749 2.906373 4.290469 8.582566 1.425305 2.488875 6.359954 4.897032 0.000000 3.231999 3.764976 4.810635 7.804442 1.421789 2.524373 6.053846 4.730433 2.455243 0.000000 4.214078 4.297280 2.913137 2.844988 6.371595 4.906619 1.424357 2.498779 7.165716 7.229030 0.000000 5.363919 4.313803 5.695945 9.860808 2.455583 3.783704 7.707570 6.246699 1.407718 2.825799 8.560294 0.000000 4.638694 4.934054 6.098716 9.195966 2.456765 3.809936 7.460241 6.119949 2.829334 1.409746 8.615630 2.448072 0.000000 3.244417 4.816168 3.764996 1.361203 6.069689 4.746058 1.423293 2.530244 7.234598 6.463616 2.436701 8.502837 7.861737 0.000000 5.543571 5.159055 6.474134 10.140412 2.840046 4.304700 8.192613 6.770967 2.450048 2.448367 9.210777 1.416056 1.414648 8.783641 0.000000 5.342742 5.699500 4.318734 2.446474 7.706380 6.244671 2.439558 3.779299 8.553784 8.477499 1.407041 9.942182 9.879204 2.767525 10.545223 0.000000 5.457555 6.424739 5.116795 1.366765 8.126187 6.708629 2.783676 4.246609 9.143613 8.687114 2.432242 10.487422 10.095457 2.331848 10.922050 1.415974 0.000000 4.517560 2.546728 3.908461 8.566089 2.173422 2.676821 6.212994 4.781549 1.094130 3.439710 6.820115 2.184919 3.923320 7.257320 3.448670 8.226588 8.968987 0.000000 2.771382 4.101011 4.890292 7.156458 2.188161 2.762890 5.675491 4.504979 3.452584 1.096598 6.965549 3.922373 2.171073 5.858497 3.438468 8.113642 8.154436 4.348373 0.000000 4.535811 3.933535 2.571981 3.938774 6.244515 4.808936 2.177108 2.702361 6.838393 7.273471 1.093966 8.246108 8.611668 3.429527 9.044756 2.192010 3.440189 6.341568 7.174107 0.000000 6.337658 4.961599 6.351198 10.751864 3.446242 4.656923 8.515587 7.054187 2.169410 3.921060 9.258075 1.095261 3.441178 9.402972 2.180615 10.657810 11.298292 2.516000 5.017633 8.839389 0.000000 5.221079 5.898031 6.982088 9.646447 3.446559 4.693091 8.112723 6.851937 3.924432 2.171789 9.346625 3.442039 1.095099 8.351244 2.180466 10.551017 10.642932 5.018398 2.492811 9.436185 4.348423 0.000000 2.804827 4.918521 4.120653 2.084649 5.713264 4.543666 2.196365 2.783740 6.996252 5.878168 3.443588 8.168619 7.239437 1.097618 8.280751 3.864467 3.305913 7.184048 5.141691 4.354000 9.137079 7.617240 0.000000 6.605447 6.230965 7.559063 11.202842 3.935459 5.400078 9.283717 7.865290 3.441783 3.440550 10.305986 2.182730 2.180736 9.849396 1.095413 11.640323 12.005938 4.355505 4.341267 10.130762 2.513977 2.513300 9.313363 0.000000 6.335399 6.390136 4.999660 3.424267 8.546066 7.081691 3.441525 4.675432 9.288032 9.405082 2.181058 10.691027 10.794917 3.860986 11.383164 1.094204 2.181337 8.860422 9.103734 2.547169 11.340113 11.511352 4.957367 12.477804 0.000000 6.503334 7.516317 6.198525 2.091173 9.209827 7.798793 3.878649 5.341359 10.238352 9.735296 3.435078 11.579475 11.140830 3.305128 11.995659 2.192710 1.095586 10.061616 9.162888 4.365887 12.393734 11.655382 4.170054 13.076364 2.531350 0.000000 C13H9N3S 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 0 230.22419999999988 AuxInfo=1/0/N:15,12,13,16,9,10,11,17,14,5,7,6,8,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:26SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s1s2s5;;s1s3s7;s5;s5;s7;s9;s10;s4s7;s12s13;s11;s4s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7603920 0.1772865 0.1610660 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= 7750 NPrTT= 39723 LenC2= 6615 LenP2D= 21571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1061.87113490712 -1061.78459384899 0.086541058127 -1061.97341804745 -0.188824198462 -1061.98658111090 -0.013163063446 -1062.09462765164 -0.108046540741 -1062.09828852060 -0.003660868961 -1062.10020899439 -0.001920473794 -1062.10031140930 -0.000102414907 -1062.10034695224 -0.000035542945 -1062.10037957447 -0.000032622226 -1062.10037900789 0.000000566581 -1062.10037976495 -0.000000757056 -1062.10037979871 -0.000000033768 -1062.10037984929 -0.000000050577 -1062.10037985312 -0.000000003824 -1062.10037985331 -0.000000000195 -1062.10037985336 -0.000000000045 -1062.10037985333 0.000000000028 -1062.10037985 18 1.057794957121e+03 -4.740237690117e+03 1.494649018588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201033. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.14D+03 2.88D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 3.29D+02 3.89D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.86D+00 1.50D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 2.20D-03 4.92D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 4.88D-07 7.16D-05. 20 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 4.85D-11 6.56D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 4.13D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.707 -2.504 168.641 -0.017 0.029 65.595 672.538 4.268 450.088 -0.035 -0.073 99.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1215.800S 2017-09-14T14:53:32.000+02:00 -88.14195 -14.05028 -14.04821 -14.01469 -9.99175 -9.99049 -9.95578 -9.95388 -9.95212 -9.94614 -9.93851 -9.93226 -9.92925 -9.92605 -9.92519 -9.92328 -9.92293 -7.74315 -5.76418 -5.76094 -5.75508 -0.96646 -0.88127 -0.80900 -0.78765 -0.75924 -0.74083 -0.71025 -0.69696 -0.69301 -0.61510 -0.59782 -0.58092 -0.56752 -0.54474 -0.51560 -0.49127 -0.47334 -0.45270 -0.44895 -0.42931 -0.41630 -0.40966 -0.40916 -0.39151 -0.38705 -0.38427 -0.37340 -0.36972 -0.34808 -0.34354 -0.33003 -0.31892 -0.30494 -0.27923 -0.27067 -0.27031 -0.25264 -0.24469 -0.23099 -0.22009 -0.21564 -0.11768 -0.08225 -0.07013 -0.05434 -0.03863 -0.02296 -0.00199 0.01887 0.08103 0.08556 0.09279 0.09844 0.11248 0.11925 0.12170 0.12837 0.13482 0.14649 0.15038 0.16556 0.16688 0.17830 0.19339 0.20280 0.21210 0.22138 0.23413 0.24549 0.24925 0.25428 0.25638 0.26172 0.26364 0.28521 0.28807 0.29798 0.31417 0.31743 0.31767 0.32507 0.32868 0.34152 0.34757 0.35261 0.35380 0.35614 0.36724 0.37260 0.37832 0.37926 0.38036 0.39265 0.39360 0.39709 0.40314 0.41608 0.42351 0.42629 0.43894 0.44870 0.45590 0.46774 0.48442 0.49052 0.51677 0.52252 0.53254 0.53722 0.56301 0.58078 0.58627 0.58960 0.59460 0.60989 0.61525 0.61737 0.62672 0.63317 0.63556 0.64381 0.65089 0.66673 0.70678 0.71423 0.76010 0.82210 0.84841 0.87931 0.88578 0.89908 0.91544 0.92344 0.94947 0.95983 0.96459 0.98085 0.98911 1.01706 1.04175 1.11038 1.11961 1.13378 1.17396 1.18605 1.20592 1.26029 1.26924 1.29010 1.33468 1.39558 1.46558 1.47243 1.55218 5.07018 5.12740 5.24831 7.48380 22.26424 22.34289 22.46543 22.48742 22.53831 22.55862 22.58537 22.59209 22.65930 22.66331 22.67967 22.71233 22.75862 31.44826 31.50542 31.55681 191.75471 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 S N N N C C C C C C C C C C C C C H H H H H H H H H 0.227158 -0.075382 -0.073912 0.002532 0.464532 -0.313779 0.444631 -0.307343 -0.348496 -0.359479 -0.265808 -0.220171 -0.229098 -0.450265 -0.229665 -0.179903 -0.333365 0.281814 0.233760 0.290036 0.235262 0.233565 0.250181 0.235761 0.237851 0.249584 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 S N N N C C C C C C C C C C C C C 0.227158 -0.075382 -0.073912 0.002532 0.464532 -0.313779 0.444631 -0.307343 -0.066682 -0.125719 0.024228 0.015091 0.004467 -0.200084 0.006095 0.057948 -0.083780 0.00000 6.81886137e-01 -1.49612182e-01 5.06526760e-03 3.72707301e+02 -2.50376684e+00 1.68640986e+02 -1.66665240e-02 2.93833805e-02 6.55948693e+01 -5.0137 -0.0024 -0.0023 -0.0021 1.4498 6.9585 33.3076 40.8128 52.2393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2908 40.7657 52.1849 69.8487 119.5327 163.1816 194.9302 224.1865 317.6055 342.1069 346.8459 386.1211 398.3958 445.2772 446.7166 508.6494 598.4031 608.4682 610.1720 610.5918 616.7410 641.4523 674.5172 693.7199 713.4863 741.7037 778.0281 825.5361 853.1832 916.3883 918.2269 938.6054 941.4277 955.5542 987.0083 987.8931 1003.4760 1004.6917 1006.4187 1017.1895 1026.8688 1034.8542 1088.9647 1113.8898 1175.6977 1183.5703 1193.2691 1205.9139 1255.9157 1312.3986 1322.2957 1336.0550 1381.5665 1388.5685 1413.5243 1428.7078 1442.5302 1480.7814 1496.4824 1542.7128 1581.1758 1582.3046 1610.2776 3115.7423 3127.3498 3136.5565 3138.8357 3149.8197 3158.9217 3163.9189 3174.4557 3177.1462 4.0389 5.8622 9.9270 5.9970 5.0882 5.9635 4.8080 6.6593 4.9419 8.6169 8.9770 3.2004 2.8173 8.6188 4.6063 4.8182 10.4332 5.9458 8.6235 6.9232 9.0288 8.6866 8.0894 1.8060 1.9170 8.6847 1.7999 1.6078 1.2544 1.4458 9.8003 1.4252 8.4849 1.4706 1.3808 6.2753 4.0107 1.3744 1.3368 8.5253 2.3089 2.5979 1.6354 1.6620 1.0570 2.3685 1.1250 1.7946 4.0225 10.5755 1.3479 1.3326 6.6646 2.2998 3.5130 2.4580 2.4446 3.7040 3.2007 5.4869 5.8508 5.9658 5.9948 1.0911 1.0871 1.0878 1.0889 1.0926 1.0925 1.0965 1.1002 1.0999 0.0026 0.0057 0.0159 0.0172 0.0428 0.0936 0.1076 0.1972 0.2937 0.5942 0.6363 0.2811 0.2635 1.0068 0.5416 0.7345 2.2012 1.2970 1.8916 1.5208 2.0234 2.1059 2.1685 0.5121 0.5750 2.8149 0.6419 0.6456 0.5380 0.7154 4.8685 0.7398 4.4307 0.7911 0.7925 3.6083 2.3795 0.8174 0.7978 5.1971 1.4345 1.6392 1.1426 1.2150 0.8608 1.9548 0.9438 1.5376 3.7382 10.7320 1.3886 1.4015 7.4950 2.6127 4.1355 2.9561 2.9972 4.7853 4.2231 7.6939 8.6184 8.8003 9.1586 6.2410 6.2642 6.3054 6.3210 6.3868 6.4231 6.4674 6.5323 6.5416 1.0612 2.7389 2.3150 0.9215 0.2143 5.5766 0.2055 0.1731 0.0023 2.6774 2.5183 2.4405 0.0201 0.0500 0.6223 2.3836 0.0883 13.5069 0.0936 4.4972 3.5675 50.5238 4.1679 49.1142 39.6270 2.4173 53.5322 40.6753 0.1455 2.4788 9.4887 5.0166 5.3616 1.7878 0.3351 1.5859 15.0446 0.9270 0.6878 27.6887 4.9995 2.6051 4.7292 8.2561 0.0428 0.3826 8.5960 8.3283 4.7225 4.7677 7.8016 16.6655 0.7816 23.7093 140.1743 26.9349 27.6916 1.9718 4.3327 6.6555 8.4041 0.8787 5.2230 22.8336 6.2896 1.6508 5.1170 19.2287 16.8351 16.7134 22.8860 15.9787 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 0.32 0.00 0.00 -0.34 0.00 0.00 -0.32 0.00 0.00 0.34 0.00 0.00 -0.32 0.00 0.00 0.32 0.00 0.00 0.02 0.00 0.00 -0.29 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 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