Gaussian 09 GINC-KIMIK2031 CBGUSER 000248025 EM64L-G09RevD.01 28-Jan-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 244.22759999999988 0 1 AuxInfo=1/0/N:18,16,17,12,11,14,15,9,7,13,6,5,10,8,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:28SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s1s3s4;s6;s2s4s6;s7;s9s11;s1;s13;s13;s14;s15;s16s17;s3;s7;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9084.inp" -scrdir="/scratch/" chk=000248025.chk nprocshared=4 mem=7GB #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 000248025 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 8 13 10 5 8 19 8 10 6 7 9 10 11 20 12 21 12 22 23 14 15 16 24 17 25 18 26 18 27 28 1.7756 1.7595 1.2079 1.4183 1.4075 1.0193 1.3003 1.4417 1.4133 1.4127 1.4072 1.4894 1.3897 1.0867 1.3898 1.0956 1.4068 1.0918 1.0885 1.3992 1.3951 1.3972 1.0903 1.4006 1.0955 1.4012 1.0887 1.3977 1.0898 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 8 8 3 3 6 5 5 9 5 5 11 1 1 3 6 6 12 2 2 4 7 7 12 9 9 11 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 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 18 18 18 13 8 19 19 10 6 7 7 9 10 10 11 20 20 3 4 4 12 21 21 4 6 6 12 22 22 11 23 23 14 15 15 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 106.0282 118.2346 119.8558 121.9088 121.425 118.8921 120.2953 120.8122 118.9038 120.9183 120.1779 118.8449 120.6679 120.4873 112.6043 122.1765 125.1804 120.4528 118.4491 121.0981 119.9537 124.7159 115.3287 120.9556 119.6564 119.388 120.0307 120.2536 119.7157 116.4114 121.6324 121.8565 118.8082 121.1504 120.0413 118.7321 121.0902 120.1608 120.0937 119.9227 119.9818 120.1865 119.5906 120.2221 120.3145 119.7735 119.9113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 8 19 19 5 5 19 19 10 10 8 8 3 3 7 7 3 3 6 6 5 5 10 10 5 5 9 9 5 5 20 20 6 6 21 21 7 7 22 22 1 1 15 15 1 1 14 14 13 13 24 24 13 13 25 25 14 14 26 26 15 15 27 27 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 13 13 5 5 5 5 8 8 8 8 8 8 10 10 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 14 15 6 7 6 7 1 4 1 4 1 3 2 6 9 10 9 10 11 20 11 20 12 21 12 21 2 4 2 4 12 22 12 22 11 23 11 23 9 23 9 23 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 -151.699 30.4574 126.4237 -57.1427 -1.0885 179.1367 178.5965 -1.1783 -177.1677 0.5992 3.1541 -179.079 178.3418 0.7775 178.9442 -1.5141 -179.7547 0.2834 0.0188 -179.9431 179.7402 -0.2718 -0.0301 179.9578 0.0048 179.9963 179.9669 -0.0416 -179.5032 0.98 0.5355 -178.9814 0.0182 -179.9879 -179.9697 0.0241 -0.0166 179.9836 179.9921 -0.0077 0.0049 -179.9953 -179.989 0.0108 175.3933 -4.7142 -1.0317 178.8609 -175.8285 5.6669 0.4106 -178.094 0.8902 -179.5931 -179.0036 0.5131 0.3526 -179.332 178.8715 -0.8131 -0.1525 179.5359 -179.6689 0.0194 -0.4804 179.8317 179.2022 -0.4857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7632 LenP2D= 24823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.61D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01022 0.01328 0.01428 0.01599 0.01692 0.01781 0.01840 0.02007 0.02034 0.02050 0.02089 0.02092 0.02097 0.02100 0.02105 0.02110 0.02113 0.02115 0.02126 0.02133 0.02161 0.02168 0.02209 0.05669 0.15769 0.15846 0.15998 0.15999 0.16000 0.16000 0.16001 0.16010 0.16026 0.16072 0.18581 0.21996 0.22003 0.22045 0.22578 0.23566 0.23838 0.24500 0.24626 0.24997 0.25055 0.25505 0.26991 0.28403 0.33012 0.34133 0.34177 0.34602 0.34795 0.34834 0.34847 0.34961 0.34990 0.35184 0.37664 0.39920 0.40834 0.41198 0.41745 0.42272 0.43194 0.44014 0.44071 0.44446 0.44730 0.45554 0.45831 0.46228 0.46479 0.46794 0.49995 0.65069 0.90539 RFO step: Lambda=-3.95823905D-08. 1 2 3 0.00275720 0.00000318 0.00000000 0.00000164 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.49702 3.49458 2.38430 2.66256 2.62532 1.93287 2.47338 2.70457 2.69545 2.67944 2.67807 2.82850 2.65835 2.07163 2.65742 2.06911 2.68511 2.06991 2.06846 2.67191 2.66845 2.67200 2.06906 2.67178 2.06285 2.67232 2.07000 2.67255 2.06950 2.07033 1.81161 2.09468 2.09335 2.09458 2.10585 2.05555 2.11820 2.10940 2.07511 2.09812 2.10993 2.07912 2.10039 2.10367 1.95311 2.14741 2.18121 2.10474 2.05051 2.12793 2.11444 2.13992 2.02870 2.10664 2.08436 2.09219 2.09135 2.09947 2.09237 2.03588 2.12674 2.11874 2.08042 2.09928 2.10347 2.07262 2.10038 2.10965 2.09643 2.08624 2.10045 2.10504 2.07997 2.09818 2.09293 2.09465 2.09560 -2.73912 0.45772 2.26232 -0.94344 -0.04349 3.10802 3.06187 -0.06981 -3.04656 0.03850 0.13130 -3.06683 3.09673 0.01771 3.09706 -0.06154 -3.13738 -0.00248 -0.00566 3.12924 3.13527 -0.00996 0.00390 -3.14133 0.00371 3.14095 -3.13114 0.00609 -3.10527 0.05359 0.02949 -3.09483 -0.00018 3.14043 -3.13812 0.00248 -0.00008 3.13923 -3.13712 0.00220 -0.00173 -3.14105 3.14086 0.00153 3.06939 -0.07861 -0.00835 3.12683 -3.08277 0.09364 -0.00837 -3.11514 0.01537 -3.13780 -3.11980 0.01022 0.01826 -3.12598 3.12484 -0.01939 -0.00567 3.13301 -3.13559 0.00309 -0.01141 3.13310 3.13286 -0.00582 0.00000 0.00002 -0.00003 -0.00004 0.00002 0.00000 0.00000 0.00007 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00016 -0.00003 0.00000 -0.00002 0.00001 0.00006 0.00004 -0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00004 -0.00009 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00007 -0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00009 -0.00006 0.00005 -0.00003 -0.00002 0.00002 -0.00010 0.00008 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00002 0.00216 0.00245 -0.00023 -0.00026 -0.00040 -0.00040 -0.00045 -0.00045 0.00076 0.00047 0.00082 0.00053 -0.00021 0.00011 -0.00055 -0.00068 -0.00006 -0.00019 -0.00006 -0.00019 0.00004 -0.00003 0.00004 -0.00003 0.00003 -0.00001 0.00016 0.00012 0.00059 0.00072 0.00046 0.00058 0.00002 -0.00002 0.00009 0.00005 0.00003 -0.00002 0.00007 0.00002 -0.00005 -0.00001 -0.00002 0.00003 0.00008 0.00007 0.00010 0.00009 -0.00008 -0.00003 -0.00010 -0.00005 -0.00003 -0.00005 -0.00002 -0.00004 0.00003 0.00002 -0.00002 -0.00004 -0.00004 0.00000 -0.00001 0.00003 0.00004 -0.00001 0.00005 0.00001 0.00000 0.00003 -0.00002 -0.00006 0.00003 0.00000 0.00000 0.00012 0.00002 0.00003 0.00001 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00008 -0.00001 0.00007 -0.00007 -0.00009 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 -0.00007 0.00004 0.00005 0.00000 0.00000 0.00001 -0.00010 0.00009 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00012 0.00011 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00142 0.00101 0.00106 0.00108 -0.00024 -0.00023 -0.00034 -0.00032 0.00003 0.00045 0.00012 0.00055 0.00029 -0.00017 -0.00033 -0.00028 -0.00007 -0.00020 -0.00008 -0.00021 0.00004 0.00004 0.00006 0.00005 0.00008 -0.00004 0.00021 0.00009 0.00051 0.00046 0.00037 0.00033 -0.00002 0.00002 -0.00002 0.00002 -0.00004 -0.00002 0.00008 0.00010 0.00002 -0.00001 -0.00002 -0.00005 -0.00005 0.00000 -0.00008 -0.00003 0.00010 0.00001 0.00012 0.00003 -0.00003 0.00008 -0.00008 0.00003 -0.00007 -0.00012 0.00002 -0.00003 0.00008 0.00006 -0.00002 -0.00005 -0.00004 -0.00001 0.00002 0.00005 -0.00007 0.00019 -0.00005 -0.00006 0.00000 0.00001 0.00005 0.00016 -0.00002 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00005 -0.00004 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00009 0.00004 0.00011 -0.00015 -0.00009 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00008 0.00009 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00015 0.00020 -0.00005 0.00004 -0.00002 -0.00002 0.00000 -0.00010 0.00011 0.00001 -0.00003 0.00002 0.00004 -0.00007 0.00003 -0.00004 0.00002 0.00002 0.00358 0.00345 0.00082 0.00083 -0.00064 -0.00063 -0.00079 -0.00078 0.00080 0.00093 0.00094 0.00107 0.00008 -0.00006 -0.00088 -0.00095 -0.00013 -0.00039 -0.00015 -0.00041 0.00008 0.00001 0.00010 0.00002 0.00010 -0.00005 0.00036 0.00021 0.00109 0.00117 0.00083 0.00091 -0.00001 0.00000 0.00007 0.00007 -0.00001 -0.00004 0.00015 0.00013 -0.00004 -0.00001 -0.00004 -0.00001 0.00004 0.00008 0.00002 0.00006 0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00002 -0.00010 -0.00002 -0.00003 -0.00010 0.00000 -0.00007 0.00004 0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00007 0.00006 3.49695 3.49477 2.38426 2.66250 2.62532 1.93287 2.47343 2.70473 2.69543 2.67947 2.67809 2.82849 2.65832 2.07164 2.65742 2.06910 2.68514 2.06991 2.06846 2.67194 2.66850 2.67197 2.06909 2.67177 2.06287 2.67234 2.07000 2.67254 2.06951 2.07032 1.81170 2.09472 2.09346 2.09443 2.10575 2.05553 2.11822 2.10939 2.07512 2.09813 2.10992 2.07913 2.10035 2.10370 1.95311 2.14742 2.18121 2.10473 2.05055 2.12790 2.11436 2.14001 2.02869 2.10662 2.08437 2.09219 2.09136 2.09946 2.09236 2.03573 2.12694 2.11869 2.08046 2.09926 2.10345 2.07262 2.10027 2.10976 2.09644 2.08621 2.10047 2.10508 2.07989 2.09821 2.09289 2.09467 2.09562 -2.73554 0.46118 2.26314 -0.94261 -0.04413 3.10740 3.06108 -0.07058 -3.04576 0.03943 0.13224 -3.06575 3.09681 0.01765 3.09618 -0.06249 -3.13751 -0.00287 -0.00580 3.12884 3.13535 -0.00995 0.00400 -3.14130 0.00381 3.14089 -3.13078 0.00630 -3.10418 0.05477 0.03032 -3.09392 -0.00018 3.14042 -3.13805 0.00255 -0.00010 3.13920 -3.13697 0.00232 -0.00177 -3.14107 3.14082 0.00152 3.06943 -0.07853 -0.00833 3.12690 -3.08275 0.09362 -0.00835 -3.11516 0.01532 -3.13777 -3.11989 0.01020 0.01823 -3.12608 3.12485 -0.01946 -0.00563 3.13307 -3.13563 0.00307 -0.01141 3.13308 3.13293 -0.00577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.009409 0.002757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.564820e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 8 13 10 5 8 19 8 10 6 7 9 10 11 20 12 21 12 22 23 14 15 16 24 17 25 18 26 18 27 28 1.8505 1.8493 1.2617 1.409 1.3893 1.0228 1.3089 1.4312 1.4264 1.4179 1.4172 1.4968 1.4067 1.0963 1.4062 1.0949 1.4209 1.0954 1.0946 1.4139 1.4121 1.414 1.0949 1.4138 1.0916 1.4141 1.0954 1.4143 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 8 8 3 3 6 5 5 9 5 5 11 1 1 3 6 6 12 2 2 4 7 7 12 9 9 11 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 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 18 18 18 13 8 19 19 10 6 7 7 9 10 10 11 20 20 3 4 4 12 21 21 4 6 6 12 22 22 11 23 23 14 15 15 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 103.7979 120.0164 119.9402 120.0108 120.6561 117.7741 121.3637 120.8597 118.8952 120.2135 120.8902 119.1248 120.3434 120.5315 111.905 123.0377 124.9743 120.5926 117.4857 121.9211 121.1484 122.6082 116.2358 120.7013 119.425 119.8737 119.8257 120.2905 119.8837 116.6471 121.853 121.395 119.1992 120.2798 120.5199 118.7525 120.3428 120.8741 120.1167 119.5328 120.3472 120.6096 119.1732 120.217 119.9161 120.0145 120.0691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 8 8 19 19 5 5 19 19 10 10 8 8 3 3 7 7 3 3 6 6 5 5 10 10 5 5 9 9 5 5 20 20 6 6 21 21 7 7 22 22 1 1 15 15 1 1 14 14 13 13 24 24 13 13 25 25 14 14 26 26 15 15 27 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 13 13 5 5 5 5 8 8 8 8 8 8 10 10 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 14 15 6 7 6 7 1 4 1 4 1 3 2 6 9 10 9 10 11 20 11 20 12 21 12 21 2 4 2 4 12 22 12 22 11 23 11 23 9 23 9 23 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 -156.9403 26.2256 129.6214 -54.0549 -2.4917 178.0767 175.432 -3.9996 -174.555 2.2061 7.5228 -175.7162 177.4295 1.0147 177.4484 -3.5257 -179.7586 -0.1421 -0.324 179.2925 179.6378 -0.5706 0.2237 -179.9847 0.2126 179.9629 -179.4012 0.3491 -177.9191 3.0707 1.6897 -177.3206 -0.0101 179.9332 -179.8013 0.142 -0.0048 179.8648 -179.7438 0.1258 -0.0991 -179.9692 179.9578 0.0878 175.8631 -4.504 -0.4786 179.1542 -176.6298 5.3651 -0.4795 -178.4846 0.8807 -179.7825 -178.7512 0.5856 1.0462 -179.1054 179.0403 -1.1112 -0.3249 179.5083 -179.6562 0.177 -0.6537 179.5132 179.4994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22759999999988 AuxInfo=1/0/N:18,16,17,12,11,14,15,9,7,13,6,5,10,8,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:28SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s1s3s4;s6;s2s4s6;s7;s9s11;s1;s13;s13;s14;s15;s16s17;s3;s7;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.998314 0.000000 2.656122 4.070679 0.000000 2.702340 2.297015 2.404329 0.000000 3.995361 3.646009 1.418325 2.833848 0.000000 4.536702 2.392996 2.438430 2.476670 1.413268 0.000000 5.103364 4.845712 2.455372 4.246076 1.412689 2.457305 0.000000 1.775604 3.472995 1.407496 1.300314 2.425183 2.767125 3.724582 0.000000 5.942990 2.893380 3.720300 3.776761 2.429031 1.407240 2.817122 4.174354 0.000000 4.056282 1.207884 2.864058 1.441657 2.525616 1.489404 3.824641 2.392481 2.511148 0.000000 6.363286 5.080573 3.714166 5.085269 2.412702 2.807040 1.389677 4.837534 2.422255 4.296439 0.000000 6.723713 4.280681 4.213207 4.904011 2.794983 2.427811 2.433369 5.024405 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5.195297 6.355934 6.502446 6.996838 0.000000 5.172449 5.794363 2.698082 4.874095 2.177763 3.443383 1.086696 4.095945 3.903812 4.701347 2.155101 3.419336 6.656022 7.360261 7.397278 8.659819 8.689522 9.252624 2.471948 0.000000 6.561220 2.588384 4.592002 4.119230 3.415568 2.156290 3.912636 4.793435 1.095598 2.697422 3.423812 2.169036 7.163622 8.220956 6.998550 9.048278 7.954905 8.926748 5.486811 4.999332 0.000000 7.252897 6.152458 4.601450 6.150235 3.405779 3.898817 2.150546 5.818029 3.406102 5.388196 1.091842 2.162988 8.560972 9.365112 9.057513 10.561210 10.287713 10.979516 4.755046 2.481282 4.320804 0.000000 7.800662 4.959171 5.301714 5.879648 3.883462 3.415720 3.413056 6.086177 2.154240 4.663981 2.163778 1.088522 8.772950 9.724952 8.910136 10.732960 9.999947 10.856388 5.882495 4.309919 2.504089 2.482126 0.000000 2.821795 6.853303 4.874530 4.785924 6.146517 6.661041 7.133772 4.131705 8.009665 6.087742 8.384892 8.776910 2.173606 1.090250 3.431177 2.160061 3.897361 3.412793 4.758897 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7.307670 6.203615 4.625683 6.186730 3.427957 3.929567 2.166266 5.838270 3.437292 5.426257 1.095350 2.183845 8.700723 9.603863 9.131036 10.813025 10.387831 11.169382 4.792083 2.501798 4.361371 0.000000 7.889892 4.987734 5.325370 5.918505 3.916909 3.444945 3.444722 6.115688 2.174488 4.707736 2.183319 1.094582 8.908912 9.944820 8.975814 10.956119 10.078026 11.016424 5.920452 4.351969 2.537332 2.511847 0.000000 2.885138 6.972098 5.071127 4.872441 6.359841 6.845210 7.384974 4.266917 8.217850 6.187870 8.657710 9.031361 2.181544 1.094902 3.453205 2.184153 3.923717 3.445709 4.934072 7.336950 8.736388 9.495345 10.090878 0.000000 3.008097 3.991950 4.449493 2.536379 5.257055 4.957980 6.643771 3.081768 6.182011 3.696594 7.579481 7.387347 2.177841 3.450779 1.091613 3.930924 2.185076 3.449378 5.063976 7.122312 6.308980 8.629809 8.329413 4.350371 0.000000 4.958767 7.965808 7.170855 6.277592 8.334717 8.500475 9.499769 6.117888 9.805373 7.523751 10.664565 10.808025 3.431242 2.173962 3.934871 1.095397 3.443558 2.182870 7.235941 9.606248 10.102043 11.580421 11.812119 2.509979 5.026289 0.000000 5.027030 5.525964 6.734178 4.684855 7.512903 7.052518 8.922275 5.347241 8.156286 5.636164 9.794160 9.459843 3.422710 3.924034 2.169742 3.442410 1.095134 2.181368 7.316112 9.431908 8.074772 10.867230 10.329618 5.018742 2.507979 4.351606 0.000000 5.754740 7.375277 7.828538 6.206819 8.803622 8.585587 10.140599 6.531234 9.779785 7.303750 11.147116 10.990498 3.908949 3.442960 3.447604 2.179449 2.180143 1.095570 8.186225 10.484056 9.822120 12.170636 11.915173 4.351502 4.353973 2.515597 2.514341 0.000000 1.0097608 0.1918405 0.1673948 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7590 LenP2D= 24624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.01D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1120.88583520444 -1119.98941303763 0.896422166809 -1120.85510544577 -0.865692408141 -1121.22383940342 -0.368733957651 -1121.23043021433 -0.006590810910 -1121.24720405266 -0.016773838329 -1121.24793128501 -0.000727232346 -1121.24833286966 -0.000401584648 -1121.24843905366 -0.000106184001 -1121.24844692337 -0.000007869712 -1121.24844969666 -0.000002773292 -1121.24856489074 -0.000115194076 -1121.24856512178 -0.000000231044 -1121.24856502658 0.000000095200 -1121.24856526882 -0.000000242234 -1121.24856528672 -0.000000017906 -1121.24856528698 -0.000000000262 -1121.24856528708 -0.000000000094 -1121.24856528709 -0.000000000014 -1121.24856529 19 1.117475115194e+03 -5.199818967298e+03 1.676061114687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.91757790e-01 -1.89883970e+00 -3.90031854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007238760 -0.040666809 0.018230204 0.000901784 0.077121885 -0.001464215 0.001468303 0.018735353 0.001198172 0.002307342 0.008052309 -0.000478226 -0.009534299 -0.014203511 0.002401557 -0.003472435 0.004364332 0.000388915 -0.006231746 -0.002450350 0.000536169 0.022372311 -0.002589729 -0.004266626 -0.001858706 0.010885956 0.000188797 -0.006640282 -0.071801943 0.000785451 0.011929534 -0.004629224 -0.001221834 0.010065050 0.003880364 -0.001050446 -0.007216748 0.008340696 -0.005351872 -0.002563913 -0.006671953 -0.004774781 0.002752230 0.012468562 0.009513800 -0.007216923 -0.002541866 -0.006390655 0.000017333 0.008792094 0.002999481 -0.009981204 0.004215014 -0.005345821 -0.002434889 -0.002072833 -0.001054571 -0.000787191 -0.006257729 0.000216297 -0.001676481 -0.000422833 0.000198807 0.001913650 -0.001738831 -0.000164488 0.003705353 0.001967771 -0.000443123 0.002033783 -0.002759603 0.000060360 -0.000654915 -0.002779351 -0.001495008 -0.002374763 -0.002233643 -0.003160110 -0.000701514 0.003210540 0.001335077 -0.003359426 0.001785332 -0.001391310 0.077121885 0.013749136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1121.26066643456 -1121.26076038643 -0.000093951876 -1121.26076051676 -0.000000130324 -1121.26093282714 -0.000172310380 -1121.26093056005 0.000002267087 -1121.26093347812 -0.000002918074 -1121.26093339808 0.000000080043 -1121.26093351275 -0.000000114670 -1121.26093351509 -0.000000002336 -1121.26093351534 -0.000000000249 -1121.26093351545 -0.000000000110 -1121.26093351543 0.000000000020 -1121.26093352 12 1.116636708638e+03 -5.165702263046e+03 1.659484050427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.115421 -18.737490 -14.080553 -14.004238 -10.025481 -10.004220 -9.985728 -9.948992 -9.936076 -9.935952 -9.934773 -9.925204 -9.924765 -9.919456 -9.915159 -9.913324 -9.911931 -9.911608 -7.716941 -5.740331 -5.734741 -5.726393 -0.954427 -0.930602 -0.841878 -0.799587 -0.790144 -0.737838 -0.709406 -0.702884 -0.683025 -0.659140 -0.604663 -0.597675 -0.587045 -0.554163 -0.538506 -0.522078 -0.516750 -0.483776 -0.464565 -0.431920 -0.427438 -0.419947 -0.416196 -0.409047 -0.405018 -0.392539 -0.380958 -0.363083 -0.352618 -0.348358 -0.347583 -0.342628 -0.330507 -0.324675 -0.311605 -0.302888 -0.281007 -0.249588 -0.247185 -0.237703 -0.227319 -0.218514 -0.213146 -0.201737 -0.091014 -0.070008 -0.052240 -0.043447 -0.040413 -0.011131 0.005170 0.023343 0.045350 0.082180 0.092579 0.109507 0.114244 0.117083 0.120377 0.129417 0.137696 0.146511 0.149305 0.155204 0.163394 0.178051 0.185678 0.196927 0.203756 0.212187 0.217438 0.232203 0.238060 0.245004 0.259370 0.265923 0.269096 0.275549 0.280617 0.284939 0.298635 0.304897 0.311534 0.322292 0.325654 0.327136 0.335929 0.342376 0.349344 0.351382 0.358158 0.361707 0.365708 0.369121 0.378112 0.381184 0.393437 0.395475 0.402539 0.407163 0.407805 0.414538 0.415732 0.423372 0.423988 0.437987 0.441045 0.452253 0.469792 0.492258 0.499621 0.507418 0.516145 0.532156 0.538149 0.559205 0.585105 0.587822 0.601723 0.604981 0.608701 0.609119 0.635333 0.652234 0.664926 0.672490 0.679818 0.688289 0.720625 0.743224 0.764605 0.792160 0.797825 0.804234 0.826265 0.850795 0.861310 0.892971 0.900639 0.902766 0.910612 0.927440 0.935740 0.955909 0.968657 0.981725 1.014666 1.022838 1.036694 1.069756 1.109673 1.117337 1.121950 1.135565 1.167776 1.194214 1.249296 1.272637 1.308753 1.375645 1.426360 1.452897 1.480738 1.706273 5.113865 5.139924 5.221263 7.472586 22.267862 22.292898 22.418965 22.491503 22.518472 22.544314 22.556167 22.560401 22.628190 22.651306 22.654818 22.661095 22.754321 22.765214 31.459907 31.534089 41.564073 191.736697 121.095920 29.117204 22.044213 22.044333 15.957209 15.956438 15.954866 15.956259 15.952538 15.954787 15.956209 15.954348 15.955753 15.955278 15.956210 15.956272 15.955183 15.955640 18.392128 17.451492 17.460783 17.472230 2.142793 2.305957 2.083860 1.626979 1.548474 1.842124 1.704101 1.698376 1.616884 1.871859 1.652853 1.930364 1.565333 1.471743 1.578790 1.586393 1.401009 1.424627 1.269486 1.381150 1.422843 1.325822 1.416080 1.399595 1.265745 1.488355 1.198797 1.923076 1.473515 1.452711 1.473091 1.306965 1.231910 1.592464 1.362214 1.664817 1.426512 1.370504 1.344453 1.546320 1.691260 1.801936 1.663307 2.317616 1.769417 1.628195 1.593178 1.406330 1.733972 1.888872 2.526265 1.985863 1.584214 1.408136 1.683394 2.052957 1.297356 1.284792 1.249092 1.167513 1.197949 1.414082 1.328732 1.898695 1.620330 1.660083 1.642153 1.397318 1.289402 1.186740 1.219889 1.265401 1.169628 1.354903 1.390107 1.247424 1.512689 1.742398 1.340151 1.714261 1.546730 1.404571 1.878830 1.524189 1.678333 1.652308 1.679178 1.694976 1.600621 1.809444 1.776543 1.793418 1.453315 1.697722 2.065073 1.831244 1.618750 1.711173 1.968905 2.054458 1.721679 2.110594 1.965178 2.267066 1.718303 1.965624 2.252404 2.181628 1.793667 2.041725 1.785921 2.438456 2.695278 2.363424 2.369817 2.414878 2.412057 2.176978 2.688932 2.217383 2.796067 3.345418 2.272948 1.965476 2.379133 2.483654 2.529798 2.412254 2.454835 2.745824 2.469209 2.486036 2.938724 2.477903 2.491016 2.619880 2.616933 2.749971 2.859512 2.898293 2.825241 2.785012 2.904467 2.920724 2.902482 2.956466 3.021092 3.024247 2.807670 2.920833 2.676621 2.737017 2.778418 2.730025 2.575250 2.669402 2.671310 2.730709 2.672305 3.765410 4.074225 3.028780 2.917505 5.174021 13.860378 13.852501 13.887700 29.803469 57.408929 57.408202 57.399745 57.407844 57.406936 57.406224 57.403209 57.402683 57.393187 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74105 1.22733 0.97813 1.00698 1.08174 0.85391 1.78887 1.79856 1.80800 0.21182 0.21081 0.20957 0.58411 0.70196 0.81931 0.28823 0.62680 0.88074 1.13254 0.85915 0.97683 0.85878 1.32625 1.04516 0.99613 0.44801 0.21307 0.36288 1.15910 0.83115 0.82363 0.74184 0.97346 0.99480 1.16255 0.05888 0.19952 0.45386 1.15968 0.83036 0.87885 0.72855 1.09170 0.95927 0.90438 0.22471 -0.13920 0.30322 1.17437 0.81391 0.76411 0.31859 0.85018 0.92511 0.80291 -0.09422 -0.13907 0.19563 1.17431 0.81390 0.75133 0.47070 0.92248 0.89471 0.80578 0.00406 -0.14514 0.23916 1.17433 0.81412 0.74708 0.53655 0.90382 0.93251 0.79636 0.05504 0.17901 0.25565 1.17443 0.81427 0.76841 0.49687 0.84409 0.90291 0.78728 0.10530 0.13576 0.21480 1.17440 0.81400 0.75682 0.56637 0.91046 0.96679 0.72732 0.02027 0.17264 0.21046 1.17452 0.81396 0.78840 0.28475 0.87915 0.87108 0.74328 0.20799 0.06080 0.18710 1.17444 0.81413 0.75978 0.52601 0.93354 0.92290 0.73845 0.08965 0.00010 0.23368 1.17440 0.81416 0.75348 0.53989 0.93956 0.91063 0.76031 0.11725 -0.00493 0.24455 1.17446 0.81405 0.74883 0.58959 0.81696 0.89294 0.85315 0.09146 -0.00226 0.13155 1.17441 0.81409 0.75591 0.53076 0.86990 0.91938 0.81776 0.02826 0.22195 0.14205 1.17442 0.81406 0.76142 0.52214 0.88354 0.88378 0.83672 0.05636 0.00409 0.23125 1.17442 0.81418 0.75727 0.51140 0.87380 0.89493 0.83406 0.11716 0.02275 0.20838 1.17442 0.81415 0.75752 0.52351 0.86330 0.91761 0.82160 0.04421 0.17194 0.13966 1.17443 0.81418 0.75750 0.52643 0.88559 0.89467 0.81949 0.16246 0.04650 0.14665 0.48846 0.18392 0.51362 0.25136 0.50851 0.21394 0.51476 0.24983 0.51454 0.24801 0.51405 0.23603 0.50871 0.20481 0.51528 0.25342 0.51470 0.24980 0.51531 0.25285 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N N C C C C C C C C C C C C C C H H H H H H H H H H 0.182065 -0.218806 -0.398782 0.058501 0.388480 0.068719 -0.394474 -0.244114 -0.319525 -0.011016 -0.192686 -0.249295 -0.110721 -0.274475 -0.167779 -0.208348 -0.227909 -0.227905 0.327622 0.235014 0.277549 0.235407 0.237448 0.249919 0.286476 0.231302 0.235498 0.231836 0.00000 7.34406733e-01 -1.99127465e+00 -2.62482105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8667 -5.0613 -0.6672 5.4357 -82.5726 -108.6682 -113.5495 -8.6809 5.1335 3.1529 19.0242 -7.0715 -11.9527 -8.6809 5.1335 3.1529 74.3513 15.2955 31.6079 17.3039 31.0863 -29.0847 -5.6180 21.6168 7.5431 -13.0802 -6015.8226 -1254.1891 -338.4802 -205.7120 -60.8364 -181.2748 12.2234 -258.2462 9.6273 -1212.7966 -1242.8724 -265.2650 36.2776 -71.0748 -13.1954 0 -1121.2609335 4.371E-9 2.258E-5 14.1439988,-5.2574505,-8.8865482,-6.4540703,3.8166181,2.3441376 C01 [X(C14H10N2O1S1)] 0.7344067 -1.9912747 -0.2624821 @ 0.000011412 -0.000019309 -0.000020555 -0.000019564 -0.000034667 0.000005800 0.000059414 0.000004429 -0.000006736 -0.000069387 -0.000021323 0.000008160 -0.000059059 -0.000019941 0.000000490 -0.000021340 -0.000012529 0.000008889 0.000041337 0.000013896 -0.000005472 -0.000009843 0.000016787 0.000023593 0.000012852 0.000002608 0.000013172 0.000111063 0.000051159 -0.000015912 -0.000017212 -0.000027962 0.000003255 -0.000010193 0.000016832 -0.000000404 0.000016291 0.000009010 0.000023218 -0.000025492 0.000014220 -0.000013073 -0.000036952 0.000033189 -0.000017145 0.000019543 -0.000005409 0.000000785 0.000006363 -0.000019061 -0.000004310 -0.000007998 0.000015654 0.000002118 -0.000013989 -0.000003818 -0.000016251 -0.000007740 -0.000005293 -0.000004533 0.000002699 -0.000003815 0.000006502 -0.000001106 -0.000002290 -0.000001836 0.000000709 -0.000004291 0.000005941 0.000001238 -0.000002347 -0.000008047 0.000005608 -0.000005773 0.000004368 0.000002458 0.000003590 -0.000003863 0.000005536 0.000001595 0.000010346 0.000003352 0.000004859 0.000001501 244.22759999999988 AuxInfo=1/0/N:18,16,17,12,11,14,15,9,7,13,6,5,10,8,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:28SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s1s3s4;s6;s2s4s6;s7;s9s11;s1;s13;s13;s14;s15;s16s17;s3;s7;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000248025 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22759999999988 0 1 AuxInfo=1/0/N:18,16,17,12,11,14,15,9,7,13,6,5,10,8,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:28SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s1s3s4;s6;s2s4s6;s7;s9s11;s1;s13;s13;s14;s15;s16s17;s3;s7;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9653.inp" -scrdir="/scratch/" chk=000248025-Freq.chk nprocshared=4 mem=7GB #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 000248025 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 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| 0.000120 0.000032 0.091129 0.032171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.401334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1268.3205512411 208 484 208 66 66 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22759999999988 AuxInfo=1/0/N:18,16,17,12,11,14,15,9,7,13,6,5,10,8,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:28SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s1s3s4;s6;s2s4s6;s7;s9s11;s1;s13;s13;s14;s15;s16s17;s3;s7;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.135369 0.000000 2.696808 4.097583 0.000000 2.789018 2.346988 2.393263 0.000000 4.044749 3.693970 1.408968 2.848500 0.000000 4.609875 2.422330 2.427491 2.486491 1.426370 0.000000 5.142491 4.892391 2.464788 4.265923 1.417898 2.473811 0.000000 1.850544 3.525903 1.389257 1.308855 2.423554 2.769758 3.728341 0.000000 6.024754 2.908512 3.721202 3.795887 2.448764 1.417174 2.838561 4.186821 0.000000 4.126230 1.261719 2.836530 1.431197 2.534480 1.496777 3.840943 2.381530 2.535101 0.000000 6.427422 5.127830 3.735867 5.120335 2.435353 2.834221 1.406736 4.858428 2.446239 4.330913 0.000000 6.806129 4.312978 4.230794 4.938263 2.822355 2.452429 2.457421 5.048317 1.406249 3.826516 1.420899 0.000000 1.849253 5.216798 4.128165 3.150365 5.308626 5.484423 6.567088 2.911457 6.862639 4.550766 7.736843 7.870272 0.000000 2.786437 6.367752 5.082575 4.378184 6.310094 6.586578 7.477699 4.034532 7.953477 5.721299 8.688289 8.903239 1.413914 0.000000 2.858304 4.698670 4.742353 3.063176 5.707846 5.549218 7.074229 3.369554 6.833004 4.337442 8.099230 8.000977 1.412083 2.464405 0.000000 4.114352 6.987945 6.347125 5.286962 7.491257 7.591291 8.716875 5.203804 8.904595 6.556581 9.862233 9.951806 2.439073 1.413964 2.839481 0.000000 4.159845 5.505795 6.071522 4.257536 6.984714 6.704870 8.366082 4.701474 7.913648 5.386351 9.340184 9.146704 2.431801 2.828946 1.413847 2.448413 0.000000 4.659513 6.611412 6.768119 5.237855 7.784963 7.642830 9.111705 5.477195 8.886561 6.413125 10.155672 10.061320 2.813381 2.450640 2.456692 1.414130 1.414250 0.000000 2.726087 5.116190 1.022829 3.295064 2.114213 3.359478 2.678131 2.097058 4.553637 3.856344 4.072498 4.840189 4.374736 5.150866 5.222123 6.503766 6.553396 7.107369 0.000000 5.190853 5.849977 2.717235 4.895832 2.186941 3.466877 1.096261 4.099609 3.934820 4.719973 2.178888 3.452954 6.774928 7.575622 7.459447 8.889124 8.782919 9.428437 2.498867 0.000000 6.635723 2.571131 4.579440 4.121324 3.427856 2.153961 3.933054 4.792836 1.094924 2.709115 3.452633 2.191956 7.242854 8.357948 7.015217 9.178776 7.969890 9.004141 5.485383 5.029272 0.000000 7.307670 6.203615 4.625683 6.186730 3.427957 3.929566 2.166266 5.838270 3.437293 5.426257 1.095350 2.183845 8.700723 9.603863 9.131037 10.813025 10.387831 11.169382 4.792083 2.501798 4.361371 0.000000 7.889892 4.987734 5.325369 5.918505 3.916909 3.444945 3.444721 6.115687 2.174487 4.707736 2.183319 1.094581 8.908911 9.944819 8.975814 10.956118 10.078026 11.016423 5.920451 4.351969 2.537332 2.511847 0.000000 2.885138 6.972098 5.071127 4.872440 6.359841 6.845210 7.384974 4.266918 8.217850 6.187870 8.657709 9.031362 2.181544 1.094901 3.453205 2.184153 3.923716 3.445708 4.934073 7.336951 8.736388 9.495345 10.090877 0.000000 3.008098 3.991950 4.449493 2.536379 5.257056 4.957981 6.643772 3.081768 6.182012 3.696594 7.579481 7.387347 2.177841 3.450780 1.091613 3.930924 2.185076 3.449377 5.063977 7.122313 6.308981 8.629809 8.329413 4.350371 0.000000 4.958766 7.965808 7.170856 6.277592 8.334717 8.500476 9.499769 6.117888 9.805374 7.523751 10.664565 10.808026 3.431242 2.173962 3.934871 1.095397 3.443557 2.182870 7.235942 9.606249 10.102043 11.580421 11.812119 2.509979 5.026288 0.000000 5.027031 5.525964 6.734178 4.684855 7.512904 7.052518 8.922276 5.347241 8.156286 5.636164 9.794160 9.459844 3.422710 3.924034 2.169742 3.442410 1.095135 2.181368 7.316113 9.431908 8.074772 10.867230 10.329617 5.018742 2.507979 4.351607 0.000000 5.754741 7.375277 7.828539 6.206820 8.803622 8.585588 10.140600 6.531235 9.779785 7.303750 11.147116 10.990498 3.908950 3.442960 3.447604 2.179449 2.180143 1.095571 8.186226 10.484057 9.822121 12.170637 11.915173 4.351502 4.353972 2.515597 2.514341 0.000000 C14H10N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22759999999988 AuxInfo=1/0/N:18,16,17,12,11,14,15,9,7,13,6,5,10,8,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:28SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s1s3s4;s6;s2s4s6;s7;s9s11;s1;s13;s13;s14;s15;s16s17;s3;s7;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0097607 0.1918405 0.1673948 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= 8778 NPrTT= 44958 LenC2= 7590 LenP2D= 24624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.01D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1120.89931442610 -1119.88659751869 1.012716907408 -1120.86007333821 -0.973475819522 -1121.23553121464 -0.375457876424 -1121.24121822562 -0.005687010984 -1121.25897377911 -0.017755553493 -1121.26009284154 -0.001119062423 -1121.26061572969 -0.000522888157 -1121.26081282994 -0.000197100245 -1121.26083212826 -0.000019298319 -1121.26083944548 -0.000007317220 -1121.26093536305 -0.000095917576 -1121.26093524324 0.000000119810 -1121.26093553208 -0.000000288832 -1121.26093563891 -0.000000106837 -1121.26093570978 -0.000000070870 -1121.26093571069 -0.000000000912 -1121.26093571074 -0.000000000044 -1121.26093571075 -0.000000000013 -1121.26093571075 0.000000000003 -1121.26093571 20 1.116636751742e+03 -5.165702562261e+03 1.659484323567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810828. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 5.85D+02 1.45D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 2.29D+02 2.07D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 1.91D+00 1.06D-01. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 1.60D-03 3.15D-03. 76 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 3.83D-07 6.70D-05. 16 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 4.08D-11 5.54D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 5.10D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.879 7.310 191.022 6.018 -7.037 87.287 482.759 18.087 493.030 14.403 -18.080 151.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1652.200S 2018-01-28T02:32:12.000+01:00 -88.11540 -18.73749 -14.08055 -14.00423 -10.02547 -10.00422 -9.98572 -9.94899 -9.93607 -9.93595 -9.93477 -9.92520 -9.92476 -9.91946 -9.91517 -9.91333 -9.91194 -9.91162 -7.71693 -5.74032 -5.73473 -5.72638 -0.95442 -0.93060 -0.84187 -0.79959 -0.79016 -0.73784 -0.70940 -0.70288 -0.68303 -0.65914 -0.60466 -0.59767 -0.58704 -0.55417 -0.53851 -0.52207 -0.51675 -0.48378 -0.46458 -0.43192 -0.42744 -0.41994 -0.41619 -0.40905 -0.40502 -0.39253 -0.38096 -0.36308 -0.35261 -0.34836 -0.34758 -0.34262 -0.33051 -0.32467 -0.31161 -0.30289 -0.28100 -0.24958 -0.24718 -0.23770 -0.22732 -0.21851 -0.21314 -0.20173 -0.09101 -0.07001 -0.05224 -0.04345 -0.04041 -0.01113 0.00517 0.02334 0.04535 0.08218 0.09259 0.10951 0.11423 0.11709 0.12038 0.12941 0.13769 0.14652 0.14930 0.15521 0.16341 0.17806 0.18569 0.19696 0.20377 0.21218 0.21745 0.23222 0.23808 0.24501 0.25937 0.26593 0.26911 0.27558 0.28060 0.28495 0.29865 0.30493 0.31156 0.32236 0.32566 0.32714 0.33594 0.34237 0.34935 0.35140 0.35816 0.36171 0.36572 0.36913 0.37814 0.38121 0.39344 0.39550 0.40256 0.40717 0.40778 0.41455 0.41575 0.42336 0.42399 0.43799 0.44104 0.45227 0.46984 0.49226 0.49963 0.50741 0.51616 0.53216 0.53816 0.55922 0.58512 0.58785 0.60174 0.60500 0.60871 0.60913 0.63535 0.65223 0.66493 0.67248 0.67982 0.68830 0.72061 0.74321 0.76464 0.79213 0.79781 0.80420 0.82625 0.85079 0.86129 0.89296 0.90064 0.90277 0.91061 0.92745 0.93575 0.95593 0.96866 0.98172 1.01468 1.02282 1.03676 1.06976 1.10967 1.11734 1.12195 1.13556 1.16776 1.19422 1.24930 1.27264 1.30877 1.37569 1.42640 1.45292 1.48076 1.70629 5.11388 5.13992 5.22126 7.47258 22.26786 22.29290 22.41897 22.49151 22.51847 22.54431 22.55617 22.56040 22.62818 22.65131 22.65482 22.66110 22.75432 22.76521 31.45991 31.53410 41.56407 191.73671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N N C C C C C C C C C C C C C C H H H H H H H H H H 0.181795 -0.218822 -0.398886 0.058439 0.388565 0.068797 -0.394511 -0.243900 -0.319556 -0.010993 -0.192714 -0.249339 -0.110524 -0.274598 -0.167698 -0.208381 -0.227917 -0.227894 0.327623 0.235022 0.277538 0.235413 0.237458 0.249950 0.286481 0.231312 0.235500 0.231841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C C C C C C C C C 0.181795 -0.218822 -0.071263 0.058439 0.388565 0.068797 -0.159490 -0.243900 -0.042018 -0.010993 0.042699 -0.011881 -0.110524 -0.024648 0.118784 0.022931 0.007583 0.003947 0.00000 -6.41747470e-01 -2.00695799e+00 3.65274320e-01 2.97879118e+02 7.30995403e+00 1.91022077e+02 6.01820421e+00 -7.03726633e+00 8.72870487e+01 -4.8447 -2.2455 0.0012 0.0015 0.0017 6.5859 14.6606 21.0174 64.0917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1594 20.4086 64.0621 69.0908 137.7583 166.9624 169.1529 201.1336 243.4525 258.5484 293.6753 372.5175 398.7690 411.8068 427.5335 467.3212 483.8761 516.9846 522.1429 573.7132 607.0588 609.5571 612.2554 629.5403 674.3642 680.0095 688.7572 726.7626 749.3808 769.5361 791.1567 830.4576 836.0637 877.4359 911.1244 917.3924 967.6095 969.9773 984.1497 991.8832 994.4732 1002.5747 1015.4966 1034.2063 1068.1959 1078.5999 1103.7100 1150.0941 1170.4087 1173.3579 1189.2244 1220.7788 1260.9782 1276.6214 1310.7673 1377.2349 1391.3092 1412.3601 1428.4300 1461.5612 1462.6988 1486.7681 1540.2953 1587.4570 1589.2739 1593.7207 1605.4616 1623.5763 3128.7426 3131.1526 3142.7966 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