Gaussian 09 GINC-KIMIK2070 CBGUSER 000208312 EM64L-G09RevD.01 10-Nov-2017 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 254.20099999999985 0 1 AuxInfo=1/0/N:17,10,15,16,11,12,18,14,8,9,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.2,15.1,16.1,17.1/rA:31SO1O1O1NN2N1CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s9;s9;s4s8;;s11s14;s12s14;s14;s6s13;s8;s5;s10;s10;s10;s11;s12;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17229.inp" -scrdir="/scratch/" chk=000208312.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208312 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 5 6 6 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 17 17 17 18 2 3 5 9 13 8 20 7 18 10 13 19 11 12 21 22 23 15 24 16 25 18 15 16 17 26 27 28 29 30 31 1.4512 1.4501 1.7264 1.7195 1.2138 1.4791 1.0321 1.1267 1.305 1.5306 1.544 1.128 1.4009 1.3993 1.0961 1.1 1.0982 1.3933 1.0976 1.3952 1.0949 1.4656 1.4072 1.4055 1.4914 1.0885 1.0884 1.0988 1.0996 1.1018 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 5 1 1 8 5 5 5 10 10 13 1 1 11 8 8 8 21 21 22 9 9 15 9 9 16 4 4 8 15 15 16 11 11 14 12 12 14 14 14 14 28 28 29 6 6 13 1 1 1 1 1 1 5 5 5 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 3 5 9 5 9 9 8 20 20 10 13 19 13 19 19 11 12 12 21 22 23 22 23 23 15 24 24 16 25 25 8 18 18 16 17 17 14 26 26 14 27 27 28 29 30 29 30 30 13 31 31 119.4204 105.5025 111.0856 107.9074 109.0762 102.3722 117.0288 118.6361 111.6179 113.9847 106.803 107.9464 107.8896 109.6271 110.5597 119.8416 120.3481 119.807 111.6929 111.3995 112.1867 106.9602 107.5656 106.7357 120.2594 119.8791 119.8608 120.2421 120.1654 119.592 122.4969 122.7652 114.7232 119.5363 120.0063 120.4531 120.0726 119.9191 120.0081 120.0812 119.8306 120.0882 112.8577 112.2537 110.6947 106.8795 106.916 106.891 121.7806 119.9677 118.2502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 7 7 6 6 18 18 28 28 -1 -2 180.066 estimate D2E/DX2|estimate D2E/DX2 180.1446 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 2 2 3 3 9 9 2 2 3 3 5 5 1 1 1 20 20 20 5 5 5 13 13 13 19 19 19 5 5 10 10 19 19 1 1 12 12 1 1 11 11 9 9 24 24 9 9 25 25 4 4 8 8 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 20 8 20 8 20 11 12 11 12 11 12 10 13 19 10 13 19 21 22 23 21 22 23 21 22 23 4 18 4 18 4 18 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 6 31 6 31 11 26 11 26 12 27 12 27 28 29 30 28 29 30 32.3628 170.9352 -96.3443 42.2281 148.6624 -72.7652 -138.698 40.6415 -5.0367 174.3028 109.1015 -71.5591 76.8043 -164.1465 -45.2379 -64.5373 54.512 173.4206 179.2028 -61.254 58.3386 60.7725 -179.6843 -60.0917 -59.6852 59.858 179.4506 -40.3768 140.9852 82.557 -96.081 -157.5724 23.7897 179.6984 0.0083 0.3553 -179.3348 -179.7139 0.0387 -0.3742 179.3785 -0.0511 -179.9095 179.639 -0.2193 0.0891 179.9922 -179.665 0.2381 1.0546 -179.3875 179.6884 -0.7537 -0.2335 179.6247 -179.4914 0.3667 0.2146 -179.6883 179.4692 -0.4337 -159.6085 -38.7477 80.6037 21.1405 142.0013 -98.6474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 161 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8262 LenP2D= 26175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.18D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00067 0.00223 0.00293 0.00352 0.00624 0.01408 0.01580 0.01737 0.01854 0.02018 0.02074 0.02090 0.02113 0.02123 0.02136 0.02171 0.02744 0.03660 0.04313 0.05362 0.05528 0.05710 0.06747 0.07141 0.07311 0.07933 0.08997 0.10351 0.10956 0.11622 0.12964 0.14005 0.14404 0.15666 0.15856 0.15942 0.15970 0.16002 0.16008 0.16017 0.16080 0.16186 0.16229 0.17060 0.18778 0.19032 0.20699 0.21245 0.22029 0.22395 0.23555 0.24822 0.24944 0.25550 0.26377 0.26735 0.29250 0.31221 0.32466 0.32985 0.33455 0.33569 0.33720 0.33793 0.33953 0.33977 0.34081 0.34226 0.34266 0.34959 0.34995 0.35027 0.37417 0.40920 0.41341 0.41848 0.42705 0.44993 0.45674 0.46537 0.49083 0.49948 0.67055 0.91437 0.92193 1.53098 RFO step: Lambda=-3.05374932D-08. 1 2 0.00057884 0.00000019 0.00000013 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.08496 3.08014 3.61827 3.55111 2.39176 2.80185 1.96449 2.22678 2.50302 2.91871 2.95267 2.10417 2.65152 2.65379 2.08224 2.08547 2.09018 2.67002 2.06876 2.66706 2.06861 2.76584 2.68317 2.68637 2.86717 2.07057 2.07116 2.08680 2.08457 2.09189 2.06385 2.14834 1.85166 1.88000 1.86422 1.89021 1.79891 1.97357 1.78842 1.96471 1.99541 1.92805 1.86168 1.94427 1.88450 1.84080 2.05919 2.06627 2.15750 1.91666 1.91915 1.93877 1.90386 1.88139 1.90332 2.05242 2.10496 2.12555 2.05208 2.10689 2.12393 2.09702 2.18265 2.00309 2.07181 2.10831 2.10274 2.11602 2.08067 2.08649 2.11647 2.08059 2.08611 1.94657 1.94926 1.93263 1.88738 1.86972 1.87483 2.09892 2.08981 2.09430 3.20933 3.18161 0.22750 2.34688 -2.09212 0.02726 2.20122 -1.96258 -2.70679 0.41282 -0.34743 2.77218 1.62348 -1.54010 1.59053 -2.48315 -0.49105 -0.42614 1.78337 -2.50772 3.05613 -1.13198 0.97658 0.85505 2.95013 -1.22450 -1.15837 0.93671 3.04527 -2.87679 0.29468 -0.63908 2.53239 1.40111 -1.71060 3.13000 0.01251 0.01162 -3.10586 -3.13003 -0.01357 -0.01175 3.10472 -0.00315 -3.13968 3.11403 -0.02250 0.00341 3.13944 -3.11280 0.02324 -0.01584 3.10687 3.09419 -0.06628 -0.00447 3.13204 -3.11885 0.01767 0.00434 -3.13168 3.11880 -0.01722 -2.46577 -0.35159 1.73702 0.70352 2.81771 -1.37687 -0.00006 -0.00001 0.00006 0.00003 0.00002 -0.00007 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 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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 -0.00007 0.00000 0.00017 0.00010 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00006 -0.00003 -0.00002 -0.00007 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00002 -0.00004 0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00005 -0.00005 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00013 0.00000 0.00013 0.00012 0.00009 0.00010 0.00005 0.00010 0.00005 0.00012 0.00007 0.00040 0.00038 0.00038 0.00036 0.00042 0.00040 0.00016 0.00014 0.00019 0.00023 0.00021 0.00027 0.00010 0.00009 0.00010 0.00010 0.00008 0.00009 0.00010 0.00009 0.00010 -0.00011 -0.00014 -0.00012 -0.00015 -0.00016 -0.00019 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00002 0.00002 0.00003 0.00002 0.00005 -0.00001 0.00001 -0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00009 0.00009 -0.00002 0.00004 -0.00013 -0.00007 -0.00157 -0.00157 -0.00161 -0.00147 -0.00146 -0.00151 -0.00006 -0.00003 0.00024 0.00004 0.00004 -0.00012 0.00001 0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00007 0.00004 -0.00003 -0.00021 0.00007 0.00005 0.00002 -0.00012 0.00011 0.00000 0.00003 0.00013 -0.00006 -0.00008 -0.00003 0.00004 -0.00006 0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00005 -0.00001 -0.00005 0.00012 0.00003 -0.00073 -0.00067 -0.00071 -0.00065 -0.00073 -0.00067 -0.00029 -0.00022 -0.00016 -0.00009 -0.00035 -0.00028 0.00030 0.00026 0.00031 0.00038 0.00033 0.00038 -0.00018 -0.00021 -0.00017 -0.00018 -0.00021 -0.00017 -0.00006 -0.00009 -0.00006 -0.00032 -0.00035 -0.00033 -0.00037 -0.00047 -0.00050 -0.00003 -0.00002 -0.00010 -0.00009 0.00011 -0.00005 0.00018 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00016 -0.00002 0.00001 0.00015 0.00011 -0.00013 0.00015 -0.00010 0.00003 0.00004 -0.00028 -0.00026 0.00006 -0.00008 0.00036 0.00022 0.00152 0.00151 0.00156 0.00121 0.00120 0.00125 -0.00012 -0.00003 0.00041 0.00014 0.00002 -0.00015 0.00000 0.00001 0.00002 0.00005 -0.00001 0.00005 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00006 0.00002 0.00000 -0.00015 0.00004 0.00003 -0.00005 -0.00015 0.00011 -0.00001 0.00006 0.00015 -0.00008 -0.00011 -0.00001 0.00000 -0.00005 0.00005 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00008 -0.00001 0.00008 0.00024 0.00012 -0.00063 -0.00062 -0.00061 -0.00060 -0.00061 -0.00060 0.00011 0.00016 0.00022 0.00027 0.00008 0.00013 0.00046 0.00039 0.00050 0.00061 0.00054 0.00065 -0.00007 -0.00012 -0.00007 -0.00008 -0.00013 -0.00008 0.00004 -0.00001 0.00004 -0.00042 -0.00049 -0.00045 -0.00052 -0.00063 -0.00069 -0.00004 -0.00004 -0.00009 -0.00009 0.00009 -0.00004 0.00014 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00011 -0.00003 0.00002 0.00010 0.00008 -0.00016 0.00015 -0.00009 0.00001 0.00003 -0.00019 -0.00017 0.00004 -0.00005 0.00024 0.00015 -0.00005 -0.00006 -0.00005 -0.00026 -0.00026 -0.00025 3.08484 3.08011 3.61867 3.55125 2.39178 2.80171 1.96449 2.22679 2.50304 2.91876 2.95265 2.10421 2.65150 2.65377 2.08222 2.08548 2.09017 2.67002 2.06876 2.66707 2.06860 2.76586 2.68317 2.68636 2.86715 2.07057 2.07115 2.08680 2.08458 2.09188 2.06384 2.14840 1.85168 1.88001 1.86407 1.89025 1.79894 1.97352 1.78827 1.96482 1.99540 1.92812 1.86184 1.94419 1.88439 1.84079 2.05920 2.06622 2.15755 1.91664 1.91914 1.93878 1.90384 1.88139 1.90336 2.05239 2.10496 2.12557 2.05206 2.10692 2.12392 2.09704 2.18261 2.00311 2.07184 2.10830 2.10273 2.11601 2.08067 2.08649 2.11646 2.08059 2.08612 1.94660 1.94927 1.93261 1.88736 1.86972 1.87484 2.09885 2.08981 2.09438 3.20957 3.18173 0.22686 2.34626 -2.09273 0.02666 2.20061 -1.96319 -2.70668 0.41298 -0.34722 2.77245 1.62355 -1.53997 1.59099 -2.48276 -0.49055 -0.42553 1.78391 -2.50707 3.05605 -1.13210 0.97651 0.85497 2.95000 -1.22458 -1.15833 0.93670 3.04530 -2.87721 0.29420 -0.63953 2.53188 1.40049 -1.71130 3.12995 0.01247 0.01153 -3.10595 -3.12994 -0.01361 -0.01161 3.10473 -0.00313 -3.13968 3.11404 -0.02251 0.00330 3.13942 -3.11278 0.02334 -0.01576 3.10671 3.09434 -0.06637 -0.00446 3.13208 -3.11903 0.01750 0.00437 -3.13173 3.11904 -0.01707 -2.46582 -0.35164 1.73697 0.70326 2.81745 -1.37713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.002726 0.000579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.271934e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 5 6 6 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 17 17 17 18 2 3 5 9 13 8 20 7 18 10 13 19 11 12 21 22 23 15 24 16 25 18 15 16 17 26 27 28 29 30 31 1.6325 1.6299 1.9147 1.8792 1.2657 1.4827 1.0396 1.1784 1.3245 1.5445 1.5625 1.1135 1.4031 1.4043 1.1019 1.1036 1.1061 1.4129 1.0947 1.4113 1.0947 1.4636 1.4199 1.4216 1.5172 1.0957 1.096 1.1043 1.1031 1.107 1.0921 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 5 1 1 8 5 5 5 10 10 13 1 1 11 8 8 8 21 21 22 9 9 15 9 9 16 4 4 8 15 15 16 11 11 14 12 12 14 14 14 14 28 28 29 6 6 13 1 1 1 1 1 1 5 5 5 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 3 5 9 5 9 9 8 20 20 10 13 19 13 19 19 11 12 12 21 22 23 22 23 23 15 24 24 16 25 25 8 18 18 16 17 17 14 26 26 14 27 27 28 29 30 29 30 30 13 31 31 123.091 106.0925 107.7162 106.812 108.3008 103.0698 113.0772 102.4688 112.5697 114.3284 110.4693 106.6665 111.3986 107.9741 105.47 117.983 118.3883 123.6158 109.8165 109.959 111.0832 109.0833 107.7955 109.0522 117.5949 120.6051 121.7851 117.5756 120.716 121.6922 120.1504 125.0565 114.7686 118.7062 120.797 120.4783 121.239 119.2135 119.5468 121.2647 119.2091 119.5255 111.5304 111.6843 110.7314 108.139 107.1272 107.4201 120.2595 119.7374 119.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 7 6 18 28 -1 183.8812 -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 2 2 3 3 9 9 2 2 3 3 5 5 1 1 1 20 20 20 5 5 5 13 13 13 19 19 19 5 5 10 10 19 19 1 1 12 12 1 1 11 11 9 9 24 24 9 9 25 25 4 4 8 8 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 8 20 8 20 8 20 11 12 11 12 11 12 10 13 19 10 13 19 21 22 23 21 22 23 21 22 23 4 18 4 18 4 18 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 6 31 6 31 11 26 11 26 12 27 12 27 28 29 30 28 29 13.0346 134.4663 -119.8697 1.5621 126.1205 -112.4478 -155.0878 23.6529 -19.9065 158.8342 93.0183 -88.241 91.1306 -142.274 -28.1353 -24.4159 102.1795 -143.6818 175.1032 -64.8577 55.9537 48.9908 169.0299 -70.1587 -66.3697 53.6695 174.4809 -164.8277 16.8841 -36.6164 145.0954 80.278 -98.0103 179.3355 0.7168 0.6659 -177.9528 -179.3378 -0.7775 -0.6732 177.8871 -0.1803 -179.8903 178.421 -1.289 0.1951 179.8767 -178.3502 1.3314 -0.9078 178.0108 177.284 -3.7975 -0.2561 179.453 -178.6967 1.0123 0.2484 -179.4322 178.6942 -0.9864 -141.2781 -20.1443 99.5241 40.3089 161.4427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.20099999999985 AuxInfo=1/0/N:17,10,15,16,11,12,18,14,8,9,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.2,15.1,16.1,17.1/rA:31SO1O1O1NN2N1CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s9;s9;s4s8;;s11s14;s12s14;s14;s6s13;s8;s5;s10;s10;s10;s11;s12;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451217 0.000000 1.450092 2.505237 0.000000 4.505310 5.061792 5.142683 0.000000 1.726357 2.534873 2.573432 2.779916 0.000000 6.259813 6.194375 7.186946 2.811244 4.751219 0.000000 7.317388 7.290217 8.242786 3.562379 5.766994 1.126715 0.000000 2.736570 2.888410 3.483137 2.422955 1.479100 3.760526 4.852821 0.000000 1.719516 2.618828 2.586377 5.188030 2.684979 7.008644 7.966038 3.999139 0.000000 3.415642 3.592455 3.575951 3.145210 2.524112 4.491488 5.537287 1.530634 4.955278 0.000000 2.704945 3.797151 2.896940 6.031440 3.664140 8.144834 9.065291 5.084025 1.400932 5.841839 0.000000 2.710358 3.082925 3.878424 5.415669 3.291385 6.821586 7.706090 4.414503 1.399272 5.647822 2.422686 0.000000 4.033147 4.271175 4.821998 1.213768 2.427325 2.421912 3.438346 1.543966 4.943153 2.485675 5.988437 5.111936 0.000000 4.523933 5.224642 5.178675 7.109697 5.181813 8.845072 9.621724 6.529375 2.804442 7.636913 2.426249 2.426492 7.112144 0.000000 4.002094 4.958081 4.287612 6.937377 4.815401 8.990606 9.832534 6.252345 2.423048 7.134873 1.393315 2.798625 6.990384 1.407240 0.000000 4.007142 4.434758 5.006704 6.408457 4.538557 7.809005 8.592254 5.720867 2.423025 6.977881 2.798374 1.395193 6.254601 1.405528 2.430218 0.000000 6.015226 6.675629 6.626479 8.344308 6.613877 10.013179 10.706854 7.953529 4.295766 9.095523 3.790207 3.794476 8.425261 1.491358 2.510692 2.514846 0.000000 5.073376 4.942739 5.997737 2.355103 3.658665 1.305049 2.431761 2.534648 5.975392 3.347599 7.154558 5.902240 1.465559 8.051119 8.104106 7.020735 9.317585 0.000000 2.830295 2.404529 3.805724 3.298724 2.118528 3.907812 5.029554 1.127957 4.083828 2.185171 5.333344 4.287324 2.208916 6.601439 6.467292 5.634514 8.020902 2.613922 0.000000 2.398642 3.476270 2.825892 2.490694 1.032136 4.952009 5.874634 2.092345 3.073298 2.807255 3.726557 3.797054 2.602855 5.311962 4.817800 4.873726 6.682523 4.018142 2.998066 0.000000 4.374869 4.294540 4.596222 3.530408 3.471673 4.211060 5.215490 2.187367 5.925287 1.096105 6.886671 6.498986 2.746497 8.597773 8.168022 7.844415 10.050905 3.153129 2.536017 3.795589 0.000000 3.117645 3.195278 3.006090 4.138076 2.821542 5.498111 6.570747 2.186641 4.799440 1.099970 5.610989 5.640491 3.465162 7.580123 6.970320 6.995718 9.065659 4.291273 2.534742 3.215672 1.764877 0.000000 3.856294 4.368119 3.755807 2.978699 2.811190 4.793793 5.738804 2.195098 5.266683 1.098210 5.953874 6.077468 2.749105 7.840506 7.225320 7.329172 9.266650 3.826091 3.118570 2.679238 1.770336 1.764002 0.000000 2.854854 4.074559 2.472492 6.233532 3.859597 8.529274 9.475107 5.237085 2.167783 5.717496 1.097573 3.417240 6.235565 3.420995 2.160745 3.895924 4.669984 7.498338 5.604653 3.783705 6.794400 5.375576 5.707273 0.000000 2.869011 2.805252 4.244546 5.129765 3.209494 6.120044 7.010283 4.015664 2.167164 5.364371 3.416973 1.094932 4.643622 3.416616 3.893537 2.157360 4.670597 5.205337 3.674541 3.910392 6.081075 5.436657 5.940583 4.323654 0.000000 4.858781 5.887109 4.888319 7.726088 5.676779 9.921084 10.744832 7.137738 3.408629 7.907154 2.153860 3.887128 7.870978 2.167337 1.088511 3.417996 2.719926 9.050836 7.427612 5.556073 8.969967 7.702034 7.897655 2.482732 4.982032 0.000000 4.864784 5.089684 5.980232 6.864089 5.253888 7.943834 8.648103 6.293617 3.407653 7.652115 3.886739 2.154490 6.678271 2.166537 3.418678 1.088374 2.728804 7.263353 6.101554 5.640405 8.438868 7.741085 8.064091 4.984280 2.477307 4.320734 0.000000 6.527088 7.081139 7.308255 8.443920 6.952330 9.884708 10.499686 8.206333 4.833566 9.462442 4.578213 4.051460 8.526450 2.169012 3.420222 2.669188 1.098806 9.294436 8.222250 7.054651 10.361245 9.527726 9.672905 5.539026 4.744460 3.756764 2.448369 0.000000 6.512609 7.347270 6.964946 8.598061 7.010887 10.460002 11.117003 8.410913 4.821733 9.483198 4.079224 4.532948 8.819261 2.162283 2.721488 3.363410 1.099634 9.808178 8.609432 6.921726 10.477370 9.478656 9.531726 4.799258 5.472467 2.558020 3.674199 1.765854 0.000000 6.479834 7.020122 7.025658 9.227821 7.298687 10.848064 11.583599 8.621536 4.792457 9.719072 4.235763 4.331814 9.220939 2.144661 2.969326 3.103251 1.101831 10.088104 8.602393 7.447840 10.673495 9.585404 9.947513 5.047449 5.185531 3.030288 3.262442 1.768038 1.768417 0.000000 5.055055 4.617221 6.027517 3.301864 3.924173 2.079114 3.123784 2.665185 6.073644 3.401808 7.344746 5.961994 2.204266 8.259701 8.339093 7.148557 9.559491 1.092968 2.300606 4.504795 3.056193 4.166509 4.137040 7.702998 5.153369 9.327371 7.361328 9.547611 10.145881 10.241232 0.000000 0.6360758 0.1878697 0.1593009 -14.12168 -14.01289 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74090 1.22759 0.97482 1.00629 1.15536 0.38488 1.80023 1.79837 1.80069 0.20826 0.20876 0.20711 0.75467 0.72544 0.76149 0.50069 0.43429 0.22007 1.13253 0.85907 0.95582 1.02486 1.23037 1.21634 0.96553 0.45729 0.44983 0.27308 1.13252 0.85906 0.95554 1.01325 1.22828 1.09216 1.09535 0.45493 0.34947 0.37069 1.13244 0.85924 0.97306 0.83475 1.06186 1.24107 1.10766 0.36833 0.37432 0.23883 1.15931 0.83100 0.81560 0.83413 1.00352 1.05754 1.00885 0.29103 0.36840 0.27659 1.15945 0.83058 0.90069 0.45992 1.01453 1.05720 0.97751 0.25997 -0.01312 0.26822 1.16044 0.82953 0.95569 0.81757 0.96073 0.99454 0.73094 0.21270 0.15109 0.14821 1.17435 0.81413 0.73044 0.59862 0.79503 0.87783 0.92173 0.00881 0.05505 0.14967 1.17419 0.81389 0.74850 0.51999 0.85828 0.90158 0.92869 -0.08267 0.11074 0.08503 1.17421 0.81432 0.72718 0.67845 0.89053 0.91321 0.92486 0.15330 0.20296 0.20487 1.17438 0.81400 0.75426 0.54816 0.91281 0.83676 0.86945 0.00127 0.21433 0.14963 1.17438 0.81400 0.75737 0.51894 0.92109 0.81396 0.88171 0.05834 0.10324 0.16308 1.17456 0.81386 0.79466 0.27991 0.74722 0.89832 0.85481 0.12365 0.04876 0.04287 1.17443 0.81400 0.76570 0.36324 0.90166 0.81401 0.86301 -0.09393 0.01477 -0.10251 1.17435 0.81404 0.75243 0.53925 0.91102 0.83499 0.88590 0.10425 0.15710 0.18297 1.17436 0.81404 0.75348 0.53755 0.90556 0.84521 0.87926 0.09046 0.22803 0.16646 1.17415 0.81431 0.72423 0.72689 0.88618 0.92961 0.93791 0.14550 0.23293 0.24374 1.17407 0.81446 0.73791 0.44895 0.95598 0.78974 0.95518 0.27007 0.07885 0.18590 0.50139 0.24359 0.47877 0.17555 0.51289 0.26224 0.50853 0.22917 0.51002 0.25710 0.50731 0.20721 0.51113 0.22356 0.51738 0.23280 0.51764 0.23307 0.51193 0.25621 0.51034 0.25562 0.50727 0.24794 0.50169 0.22067 2.8894 -1.9578 1.0524 3.6455 -86.0114 -132.5530 -109.8989 -2.0199 -10.6094 -10.6026 23.4764 -23.0653 -0.4111 -2.0199 -10.6094 -10.6026 123.1603 35.4157 -91.3840 66.0206 22.0697 -9.8180 17.7980 -9.8704 -27.4468 4.1941 -5372.3618 -2662.2724 -664.7791 -894.5135 226.5989 -991.4234 268.7087 325.3987 175.3967 -1505.7255 -1006.4564 -509.0568 -2.2942 112.7328 -228.7778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.20099999999985 AuxInfo=1/0/N:17,10,15,16,11,12,18,14,8,9,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.2,15.1,16.1,17.1/rA:31SO1O1O1NN2N1CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s9;s9;s4s8;;s11s14;s12s14;s14;s6s13;s8;s5;s10;s10;s10;s11;s12;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632491 0.000000 1.629942 2.868317 0.000000 5.224906 5.121860 6.337897 0.000000 1.914704 2.839710 2.850984 3.666355 0.000000 5.616285 6.001359 6.817049 2.860144 4.039488 0.000000 6.782351 7.119137 7.988602 3.568284 5.215349 1.178360 0.000000 2.844281 2.974053 3.901254 2.455570 1.482676 3.784765 4.899647 0.000000 1.879167 2.839600 2.848076 6.122718 2.970635 5.648269 6.717343 4.084868 0.000000 3.662675 3.695792 4.229599 2.892462 2.543753 4.916380 5.942284 1.544516 5.257947 0.000000 2.823890 4.081135 3.102051 7.125725 3.752500 6.349869 7.373826 5.091558 1.403122 6.159955 0.000000 2.830679 3.112644 4.103928 6.169889 3.707139 5.519809 6.483877 4.480556 1.404323 5.826205 2.474394 0.000000 4.129248 4.263861 5.280765 1.265663 2.501996 2.418757 3.442940 1.562484 4.918419 2.566686 5.874179 5.055178 0.000000 4.678463 5.402658 5.410030 8.129305 5.452370 6.776031 7.574087 6.538763 2.799380 7.880205 2.468437 2.468865 6.942176 0.000000 4.137283 5.211160 4.497120 8.061884 4.949716 6.869519 7.767346 6.238188 2.408675 7.428188 1.412912 2.836310 6.813951 1.419873 0.000000 4.140430 4.501096 5.229081 7.240156 4.914418 6.119267 6.938103 5.755003 2.408117 7.155719 2.835698 1.411349 6.129481 1.421567 2.444562 0.000000 6.195404 6.865549 6.874864 9.398724 6.906887 7.766760 8.418340 7.971159 4.316454 9.350059 3.858457 3.855745 8.241871 1.517240 2.554219 2.551634 0.000000 4.330532 4.773227 5.521982 2.423244 2.724212 1.324540 2.501032 2.549457 4.565634 3.804207 5.344422 4.611603 1.463618 6.111573 6.058983 5.430575 7.283772 0.000000 2.728037 2.268635 4.032974 2.859848 2.094072 4.237859 5.314674 1.113478 3.918099 2.164894 5.129639 4.061662 2.146932 6.353358 6.224999 5.388581 7.780012 3.070733 0.000000 2.367761 3.526728 2.667137 4.154043 1.039562 4.575784 5.717426 2.112384 3.517751 2.604212 3.986300 4.491293 3.090755 5.972261 5.248066 5.635284 7.413308 3.327417 2.924709 0.000000 4.580361 4.318313 5.261345 2.545760 3.476463 5.075547 5.978609 2.180264 6.122658 1.101875 7.120804 6.518984 2.720788 8.681566 8.345282 7.842860 10.127480 4.143196 2.536004 3.653687 0.000000 3.380128 3.282278 3.707620 3.911447 2.849843 5.864865 6.933980 2.183366 5.172114 1.103586 6.064572 5.833916 3.515945 7.922152 7.403382 7.216414 9.427408 4.672492 2.454677 2.839712 1.796431 0.000000 4.159572 4.539774 4.446189 3.227259 2.801427 5.004848 5.988264 2.199547 5.688810 1.106078 6.390308 6.411069 2.911154 8.250770 7.663448 7.679099 9.701978 3.968204 3.096558 2.478174 1.783954 1.799506 0.000000 2.931339 4.396263 2.631720 7.374427 3.799083 6.771869 7.827205 5.228149 2.175148 6.079032 1.094739 3.457488 6.130812 3.468268 2.196416 3.929966 4.748666 5.706396 5.421682 3.744372 7.115654 5.910893 6.165535 0.000000 2.944355 2.663608 4.429463 5.663581 3.721927 5.344593 6.294063 4.132194 2.177341 5.472446 3.458001 1.094660 4.677483 3.468157 3.930515 2.193965 4.743851 4.445257 3.487541 4.643081 6.019459 5.489716 6.205209 4.347583 0.000000 4.993646 6.180434 5.081609 8.930649 5.743086 7.617698 8.473034 7.108089 3.403972 8.228527 2.169805 3.931994 7.671183 2.179677 1.095701 3.438839 2.759392 6.858526 7.188175 5.892203 9.190394 8.194416 8.359059 2.524542 5.026113 0.000000 4.999203 5.093821 6.204006 7.577458 5.689955 6.380853 7.079781 6.343209 3.403974 7.788549 3.931691 2.168610 6.565846 2.181224 3.438710 1.096011 2.754155 5.849292 5.866268 6.497926 8.367953 7.893426 8.385655 5.025874 2.521507 4.346084 0.000000 6.689669 7.245805 7.553775 9.314196 7.206119 7.494385 8.021082 8.144765 4.837640 9.599140 4.591199 4.138912 8.224221 2.179735 3.393737 2.761358 1.104288 7.180079 7.928818 7.797591 10.295882 9.776005 9.977784 5.543846 4.877272 3.697674 2.597460 0.000000 6.688459 7.554049 7.182899 9.920935 7.304075 8.151198 8.775902 8.478579 4.839176 9.815381 4.090984 4.636303 8.732734 2.180751 2.687539 3.454462 1.103105 7.700655 8.412189 7.684027 10.649502 9.910836 10.056515 4.804259 5.606552 2.454967 3.794100 1.787391 0.000000 6.651559 7.177226 7.274150 10.155457 7.595217 8.689325 9.365739 8.629310 4.809711 9.973241 4.398243 4.289476 9.010045 2.171753 3.150576 3.000258 1.106982 8.150561 8.335309 8.120627 10.744474 9.954530 10.392513 5.264983 5.103683 3.309401 3.049814 1.779004 1.781402 0.000000 3.706160 4.429305 4.845298 3.378712 2.275528 2.093385 3.213803 2.706933 3.673802 4.073153 4.320033 3.845798 2.221071 5.145918 5.005607 4.606548 6.344192 1.092141 3.206814 2.874053 4.649272 4.772780 4.206589 4.695566 3.906121 5.777210 5.154217 6.328855 6.708909 7.229056 0.000000 0.4704758 0.2331140 0.1728364 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8340 LenP2D= 26388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.54D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1212.88329234555 -1212.03768466106 0.845607684495 -1212.94505071084 -0.907366049787 -1210.62619471557 2.318855995275 -1213.49708075230 -2.870886036737 -1213.41793474624 0.079146006069 -1213.53049541785 -0.112560671616 -1213.54433341383 -0.013837995975 -1213.54652192184 -0.002188508013 -1213.54661847149 -0.000096549649 -1213.54662200562 -0.000003534135 -1213.54656407339 0.000057932235 -1213.54654866347 0.000015409922 -1213.54656479081 -0.000016127346 -1213.54656560039 -0.000000809572 -1213.54656572114 -0.000000120758 -1213.54656574745 -0.000000026304 -1213.54656574928 -0.000000001832 -1213.54656574932 -0.000000000042 -1213.54656574939 -0.000000000068 -1213.54656574937 0.000000000023 -1213.54656575 21 1.210698399079e+03 -5.704136426046e+03 1.852301900211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13679270e+00 -7.70262425e-01 4.14044874e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024426100 -0.108783376 -0.042693920 -0.036687075 0.027838238 0.174051815 -0.031875667 0.135515748 -0.122966088 0.013338125 -0.030831548 -0.072165758 -0.027063717 -0.036871584 -0.003699007 0.025234998 0.091978369 0.010519668 -0.034152318 -0.112500267 -0.007782542 0.005608375 -0.001464323 0.015119844 0.060637149 -0.018933774 -0.007997115 -0.006613527 0.011941515 -0.002540835 -0.010625863 0.012502138 -0.011813213 -0.009695289 -0.004987012 0.013464984 -0.007345943 0.022145797 0.061165832 0.005294751 -0.002319244 -0.002632001 0.002106152 -0.001161007 0.001060080 -0.000568017 0.000002400 0.001114214 0.013226962 -0.004374041 -0.001629496 0.007614088 0.031683675 0.007391701 -0.000688278 -0.003007580 -0.013692774 0.007229673 0.003438872 0.001695279 -0.005255340 -0.002437915 0.003600926 0.002898667 0.002460636 0.001742078 0.001101652 -0.003538838 -0.004328462 -0.001335580 -0.000722669 0.001770004 -0.001416139 0.000390222 -0.000000854 0.002475932 0.001268559 -0.003513309 0.001901005 -0.003124824 0.002552319 -0.000594273 -0.002402896 0.002616172 0.000260687 0.000833265 -0.003477457 0.002855766 0.002454849 0.001082856 -0.002293061 -0.006993382 0.001985059 0.174051815 0.036532566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1213.63152307096 -1213.63173765237 -0.000214581408 -1213.63173518454 0.000002467829 -1213.63173786855 -0.000002684008 -1213.63183268506 -0.000094816506 -1213.63183238634 0.000000298718 -1213.63183266150 -0.000000275164 -1213.63183293775 -0.000000276249 -1213.63183310693 -0.000000169176 -1213.63183311144 -0.000000004511 -1213.63183311223 -0.000000000794 -1213.63183311252 -0.000000000287 -1213.63183311252 0.000000000000 -1213.63183311254 -0.000000000021 -1213.63183311 14 1.208689083869e+03 -5.646317423383e+03 1.824789777307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74107 1.22732 0.97839 1.00452 1.14548 0.59811 1.79777 1.79620 1.79627 0.20976 0.20961 0.20800 0.70197 0.68446 0.70265 0.53276 0.46823 0.27003 1.13287 0.85889 0.98025 1.02021 1.22085 1.19101 0.84654 0.49138 0.48566 0.29924 1.13288 0.85888 0.98132 1.01288 1.24300 1.04996 0.96438 0.50571 0.40126 0.37775 1.13255 0.85914 0.97773 0.86281 1.06046 1.28988 1.01444 0.26243 0.41933 0.33709 1.15978 0.83050 0.85478 0.89090 0.98750 0.99409 0.93266 0.30578 0.42821 0.17928 1.15952 0.83059 0.89621 0.52465 0.97002 1.03923 0.99260 0.27964 -0.03767 0.29376 1.16059 0.82945 0.96721 0.85279 0.76035 0.94485 0.92465 0.17782 0.14739 0.23019 1.17437 0.81407 0.73488 0.58678 0.83205 0.87432 0.88633 0.01861 0.08991 0.12837 1.17445 0.81391 0.75171 0.57300 0.78395 0.84477 0.94425 -0.02454 0.17731 -0.01672 1.17423 0.81435 0.72597 0.69372 0.87541 0.91108 0.92782 0.14179 0.19835 0.22642 1.17439 0.81405 0.75606 0.54052 0.88911 0.80171 0.92237 0.03165 0.19329 0.12825 1.17439 0.81405 0.75560 0.54176 0.90399 0.78458 0.92502 0.07388 0.14023 0.12852 1.17465 0.81393 0.79493 0.32249 0.82998 0.89882 0.73385 0.04936 0.05729 0.15528 1.17447 0.81405 0.76345 0.38691 0.88270 0.77530 0.89989 -0.06979 0.11327 -0.18942 1.17440 0.81406 0.75412 0.55147 0.89077 0.79644 0.92037 0.13200 0.19087 0.15168 1.17440 0.81406 0.75349 0.55370 0.88526 0.80368 0.92027 0.07114 0.22779 0.14146 1.17418 0.81433 0.72339 0.73431 0.87679 0.91937 0.93977 0.15062 0.21385 0.24969 1.17415 0.81441 0.74570 0.45238 0.96309 0.75546 0.95127 0.19955 0.01234 0.27195 0.49862 0.19995 0.48872 0.19525 0.50496 0.22923 0.50795 0.24904 0.50868 0.28068 0.50689 0.20653 0.50713 0.21217 0.51412 0.23868 0.51375 0.23907 0.50814 0.25860 0.50987 0.25975 0.50513 0.24884 0.49186 0.18194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.927394 -0.526892 -0.528023 -0.215862 -0.563477 0.051443 0.004711 -0.139699 -0.022076 -0.689154 -0.251401 -0.242001 0.169425 0.449181 -0.376167 -0.345230 -0.796317 -0.340305 0.301432 0.316036 0.265817 0.243008 0.210637 0.286581 0.280706 0.247194 0.247181 0.233262 0.230374 0.246029 0.326193 0.00000 2.40331813e+00 -8.13716856e-01 -8.59782224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1086 -2.0683 -2.1853 6.8095 -106.0769 -137.5616 -112.6422 -11.3772 8.2007 1.5534 12.6833 -18.8014 6.1180 -11.3772 8.2007 1.5534 194.9985 3.3540 -93.6241 57.6078 39.9351 -64.9024 43.0494 -6.8517 -39.5020 -21.5946 -5022.4959 -2949.0177 -610.8503 -615.1585 339.1776 -464.5283 242.1681 224.5731 143.1355 -1392.9478 -945.2957 -575.9039 102.4577 112.5128 -124.7331 0 -1213.6318331 9.178E-9 2.407E-5 9.4297487,-13.9783482,4.5485995,-8.4586644,6.0970425,1.1548827 C01 [X(C11H13N3O3S1)] 2.4033181 -0.8137169 -0.8597822 @ 0.000011620 0.000089267 0.000066878 0.000007557 -0.000017138 -0.000056216 -0.000005370 -0.000015917 -0.000003301 -0.000017305 -0.000014128 0.000003690 -0.000116929 -0.000055356 0.000004352 0.000022867 0.000013508 0.000004298 -0.000011950 -0.000016274 0.000007316 0.000095160 -0.000002700 -0.000054978 0.000051731 -0.000015039 -0.000007353 -0.000010862 -0.000012667 -0.000013418 -0.000009898 -0.000002343 0.000005182 -0.000019633 -0.000000796 -0.000008795 -0.000004021 0.000024087 0.000001470 -0.000002514 0.000012080 0.000006672 0.000008491 -0.000005795 0.000000021 0.000009736 0.000000450 0.000005946 -0.000011785 0.000000421 0.000003706 -0.000008651 0.000006659 0.000010351 -0.000007676 0.000017146 0.000020830 0.000014108 -0.000001288 0.000003474 0.000006092 0.000004934 -0.000010520 0.000000685 0.000002172 -0.000000945 -0.000000997 -0.000001862 0.000004333 0.000001442 -0.000004824 -0.000002500 0.000001864 0.000004512 -0.000000232 -0.000000435 -0.000003492 0.000003634 -0.000002988 0.000006019 0.000000023 0.000004858 0.000001286 0.000002317 0.000001585 -0.000004343 0.000006074 -0.000006206 -0.000000650 0.000003386 -0.000000576 -0.000007929 -0.000005694 254.20099999999985 AuxInfo=1/0/N:17,10,15,16,11,12,18,14,8,9,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.2,15.1,16.1,17.1/rA:31SO1O1O1NN2N1CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s9;s9;s4s8;;s11s14;s12s14;s14;s6s13;s8;s5;s10;s10;s10;s11;s12;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000208312 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.20099999999985 0 1 AuxInfo=1/0/N:17,10,15,16,11,12,18,14,8,9,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.2,15.1,16.1,17.1/rA:31SO1O1O1NN2N1CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s9;s9;s4s8;;s11s14;s12s14;s14;s6s13;s8;s5;s10;s10;s10;s11;s12;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19194.inp" -scrdir="/scratch/" chk=000208312-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 000208312 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000066 0.069258 0.030678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.406442e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.2067268412 214 496 214 70 70 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.20099999999985 AuxInfo=1/0/N:17,10,15,16,11,12,18,14,8,9,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.2,15.1,16.1,17.1/rA:31SO1O1O1NN2N1CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s9;s9;s4s8;;s11s14;s12s14;s14;s6s13;s8;s5;s10;s10;s10;s11;s12;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632490 0.000000 1.629942 2.868317 0.000000 5.224906 5.121861 6.337898 0.000000 1.914703 2.839710 2.850984 3.666355 0.000000 5.616285 6.001359 6.817049 2.860144 4.039489 0.000000 6.782350 7.119137 7.988602 3.568284 5.215349 1.178359 0.000000 2.844281 2.974053 3.901254 2.455570 1.482676 3.784765 4.899647 0.000000 1.879167 2.839600 2.848076 6.122718 2.970635 5.648270 6.717343 4.084868 0.000000 3.662675 3.695793 4.229599 2.892462 2.543753 4.916380 5.942283 1.544515 5.257947 0.000000 2.823889 4.081134 3.102051 7.125725 3.752499 6.349870 7.373825 5.091558 1.403123 6.159954 0.000000 2.830679 3.112644 4.103927 6.169888 3.707139 5.519810 6.483876 4.480556 1.404322 5.826205 2.474394 0.000000 4.129248 4.263861 5.280765 1.265663 2.501996 2.418758 3.442940 1.562485 4.918420 2.566686 5.874179 5.055178 0.000000 4.678463 5.402658 5.410030 8.129305 5.452370 6.776032 7.574087 6.538763 2.799380 7.880204 2.468437 2.468866 6.942177 0.000000 4.137283 5.211160 4.497121 8.061885 4.949716 6.869520 7.767346 6.238189 2.408675 7.428188 1.412913 2.836310 6.813952 1.419872 0.000000 4.140431 4.501096 5.229082 7.240156 4.914418 6.119267 6.938102 5.755003 2.408118 7.155719 2.835699 1.411350 6.129481 1.421567 2.444562 0.000000 6.195404 6.865549 6.874865 9.398724 6.906887 7.766761 8.418340 7.971159 4.316454 9.350059 3.858458 3.855745 8.241872 1.517241 2.554219 2.551634 0.000000 4.330532 4.773227 5.521982 2.423244 2.724212 1.324540 2.501032 2.549457 4.565635 3.804207 5.344423 4.611603 1.463618 6.111573 6.058984 5.430575 7.283773 0.000000 2.728037 2.268635 4.032974 2.859849 2.094072 4.237859 5.314674 1.113478 3.918099 2.164894 5.129639 4.061661 2.146932 6.353358 6.224999 5.388581 7.780012 3.070734 0.000000 2.367761 3.526727 2.667138 4.154044 1.039562 4.575784 5.717426 2.112384 3.517752 2.604212 3.986300 4.491292 3.090755 5.972262 5.248067 5.635285 7.413308 3.327418 2.924709 0.000000 4.580361 4.318313 5.261345 2.545759 3.476464 5.075547 5.978608 2.180264 6.122658 1.101876 7.120804 6.518983 2.720787 8.681566 8.345282 7.842860 10.127480 4.143196 2.536004 3.653687 0.000000 3.380128 3.282278 3.707620 3.911447 2.849843 5.864865 6.933979 2.183367 5.172114 1.103586 6.064572 5.833915 3.515945 7.922152 7.403382 7.216414 9.427408 4.672493 2.454677 2.839712 1.796431 0.000000 4.159572 4.539775 4.446189 3.227259 2.801428 5.004848 5.988263 2.199547 5.688811 1.106078 6.390308 6.411069 2.911154 8.250770 7.663448 7.679099 9.701979 3.968204 3.096558 2.478174 1.783955 1.799506 0.000000 2.931339 4.396262 2.631720 7.374427 3.799082 6.771869 7.827204 5.228149 2.175148 6.079032 1.094738 3.457487 6.130812 3.468268 2.196417 3.929967 4.748666 5.706396 5.421682 3.744372 7.115653 5.910893 6.165535 0.000000 2.944355 2.663608 4.429463 5.663580 3.721927 5.344593 6.294062 4.132193 2.177341 5.472445 3.458002 1.094661 4.677483 3.468157 3.930516 2.193965 4.743852 4.445257 3.487541 4.643081 6.019459 5.489716 6.205209 4.347583 0.000000 4.993646 6.180434 5.081610 8.930650 5.743086 7.617699 8.473034 7.108089 3.403972 8.228527 2.169806 3.931994 7.671183 2.179677 1.095701 3.438840 2.759392 6.858527 7.188175 5.892204 9.190394 8.194416 8.359059 2.524543 5.026114 0.000000 4.999203 5.093821 6.204006 7.577458 5.689955 6.380854 7.079780 6.343209 3.403974 7.788549 3.931691 2.168610 6.565847 2.181224 3.438710 1.096010 2.754155 5.849293 5.866268 6.497927 8.367953 7.893426 8.385655 5.025874 2.521508 4.346084 0.000000 6.689668 7.245805 7.553775 9.314196 7.206119 7.494386 8.021082 8.144765 4.837640 9.599139 4.591199 4.138912 8.224222 2.179735 3.393737 2.761358 1.104287 7.180079 7.928818 7.797591 10.295882 9.776005 9.977784 5.543845 4.877272 3.697673 2.597460 0.000000 6.688459 7.554048 7.182899 9.920935 7.304075 8.151198 8.775901 8.478579 4.839176 9.815381 4.090984 4.636303 8.732735 2.180751 2.687539 3.454462 1.103105 7.700655 8.412189 7.684027 10.649501 9.910836 10.056515 4.804259 5.606553 2.454967 3.794100 1.787390 0.000000 6.651559 7.177226 7.274151 10.155457 7.595217 8.689326 9.365739 8.629310 4.809711 9.973241 4.398244 4.289477 9.010045 2.171753 3.150576 3.000258 1.106982 8.150561 8.335309 8.120627 10.744474 9.954530 10.392513 5.264982 5.103684 3.309401 3.049814 1.779003 1.781403 0.000000 3.706159 4.429305 4.845298 3.378711 2.275528 2.093386 3.213802 2.706933 3.673803 4.073152 4.320033 3.845798 2.221071 5.145918 5.005608 4.606548 6.344192 1.092141 3.206815 2.874053 4.649271 4.772780 4.206588 4.695566 3.906122 5.777211 5.154217 6.328855 6.708909 7.229056 0.000000 C11H13N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.20099999999985 AuxInfo=1/0/N:17,10,15,16,11,12,18,14,8,9,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.2,15.1,16.1,17.1/rA:31SO1O1O1NN2N1CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s5;s1;s8;s9;s9;s4s8;;s11s14;s12s14;s14;s6s13;s8;s5;s10;s10;s10;s11;s12;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704758 0.2331140 0.1728364 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= 9591 NPrTT= 48621 LenC2= 8340 LenP2D= 26388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.54D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1212.90493699220 -1211.50913015010 1.395806842096 -1212.87433030777 -1.365200157663 -1210.35842583742 2.515904470347 -1213.57433389167 -3.215908054251 -1213.51532483551 0.059009056163 -1213.58203822358 -0.066713388069 -1213.63081942426 -0.048781200685 -1213.63143884980 -0.000619425540 -1213.63166586338 -0.000227013582 -1213.63181560330 -0.000149739920 -1213.63183775596 -0.000022152659 -1213.63174723292 0.000090523038 -1213.63174687886 0.000000354068 -1213.63174736607 -0.000000487215 -1213.63174747941 -0.000000113339 -1213.63174774268 -0.000000263272 -1213.63174775110 -0.000000008413 -1213.63174775194 -0.000000000849 -1213.63174775228 -0.000000000336 -1213.63174775231 -0.000000000029 -1213.63174775230 0.000000000005 -1213.63174775 22 1.208689639521e+03 -5.646318520780e+03 1.824790406665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 8.07D+02 1.52D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 7.67D+02 7.38D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 4.07D+00 2.67D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 5.25D-03 7.14D-03. 74 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 8.57D-07 7.20D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 9.41D-11 1.30D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 1.04D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.838 -5.552 215.951 13.228 6.976 133.329 373.709 11.510 531.019 56.902 17.062 328.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1915.500S 2017-11-10T09:41:56.000+01:00 -88.31077 -18.78285 -18.78020 -18.76110 -14.16021 -14.11618 -14.04877 -10.00498 -9.97365 -9.96381 -9.96311 -9.95298 -9.94848 -9.94824 -9.93986 -9.93978 -9.91723 -9.89806 -7.90210 -5.92209 -5.92018 -5.91917 -1.05058 -0.98783 -0.95880 -0.89629 -0.84927 -0.82109 -0.80598 -0.74634 -0.71439 -0.70195 -0.66867 -0.63219 -0.61764 -0.58783 -0.55714 -0.55235 -0.50572 -0.49829 -0.47642 -0.46594 -0.45401 -0.45324 -0.44045 -0.42411 -0.41859 -0.41302 -0.40856 -0.40524 -0.40207 -0.39969 -0.38417 -0.36735 -0.36327 -0.35513 -0.35197 -0.34817 -0.33627 -0.33492 -0.31844 -0.27917 -0.26496 -0.26336 -0.26224 -0.25673 -0.25508 -0.24416 -0.22455 -0.21236 -0.12405 -0.10812 -0.09673 -0.08945 -0.07429 -0.03429 -0.01508 -0.00296 0.00432 0.05317 0.06330 0.07339 0.08933 0.09215 0.10287 0.11318 0.11451 0.12688 0.13048 0.13284 0.13730 0.14275 0.15448 0.15833 0.16738 0.17554 0.17741 0.18095 0.18229 0.19813 0.21241 0.22241 0.22474 0.23741 0.24246 0.25877 0.26177 0.27151 0.28327 0.29274 0.30803 0.31129 0.31950 0.32243 0.33122 0.33600 0.34102 0.34685 0.34748 0.36232 0.36553 0.36978 0.37391 0.38154 0.39042 0.39917 0.40071 0.40941 0.42233 0.43826 0.44076 0.45609 0.46244 0.47275 0.47950 0.48260 0.49732 0.51140 0.52753 0.53205 0.56885 0.58051 0.59140 0.59280 0.60287 0.61262 0.63172 0.64306 0.66707 0.68537 0.69529 0.70365 0.71619 0.72620 0.74977 0.76159 0.77612 0.80377 0.80782 0.82159 0.83059 0.85875 0.86245 0.87469 0.91627 0.91913 0.92597 0.94843 0.97075 0.97355 0.98085 1.01223 1.01546 1.03739 1.05324 1.07103 1.09349 1.10866 1.11206 1.14870 1.16461 1.18580 1.24594 1.28454 1.30755 1.31685 1.34121 1.35656 1.43066 1.43505 1.58470 1.66707 5.05191 5.09001 5.16050 7.37824 22.25873 22.35896 22.49785 22.53956 22.55211 22.58103 22.58551 22.62354 22.62549 22.66951 22.74613 31.24058 31.44366 31.48952 41.41483 41.43158 41.53901 191.62127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.927776 -0.527046 -0.528114 -0.215871 -0.563631 0.051448 0.004713 -0.139627 -0.022111 -0.689088 -0.251321 -0.242003 0.169402 0.449277 -0.376299 -0.345203 -0.796328 -0.340381 0.301388 0.316043 0.265805 0.242978 0.210628 0.286562 0.280677 0.247214 0.247189 0.233259 0.230381 0.246032 0.326254 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 O O N N N C C C C C C C C C C C 0.927776 -0.527046 -0.528114 -0.215871 -0.247588 0.051448 0.004713 0.161761 -0.022111 0.030324 0.035240 0.038674 0.169402 0.449277 -0.129086 -0.098013 -0.086657 -0.014127 0.00000 -2.20458354e+00 1.29077984e+00 -8.06702977e-01 2.24838378e+02 -5.55156595e+00 2.15950981e+02 1.32284764e+01 6.97647470e+00 1.33328831e+02 -10.0447 -4.7072 -0.0014 0.0008 0.0009 5.6069 8.0465 16.4907 33.5468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8494 15.7697 33.5181 38.5714 50.6450 65.9041 93.7177 114.7024 124.1284 146.8466 163.6965 175.0522 215.8315 228.6783 248.0843 284.3545 300.8370 307.0793 343.7910 384.2132 394.7349 396.1862 407.9534 427.1912 445.2956 495.5626 515.8637 539.2454 580.3779 600.7272 621.3484 662.0060 708.0231 737.6527 775.7397 797.8853 802.4793 830.9097 851.0897 868.2439 909.6184 941.1931 965.2375 983.8564 990.0233 995.3302 998.2935 1049.9109 1052.9590 1062.2339 1109.7477 1119.8484 1126.6175 1140.4005 1185.7550 1219.2669 1241.7338 1265.5974 1297.6122 1347.4546 1361.1061 1381.0260 1387.7880 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0.3759 0.2818 0.9127 1.1543 0.6210 0.6937 1.1343 0.9228 0.8774 1.5749 0.3884 0.9776 0.8896 1.7878 0.9410 2.1752 0.5573 0.5312 1.3950 1.2074 2.4547 0.7143 0.7989 1.0362 1.6678 1.5624 1.0375 1.6108 1.2506 1.9247 0.9686 1.3825 1.5952 0.9492 2.6215 1.2727 1.1475 1.2558 3.1253 1.5009 6.2427 1.3693 3.3402 1.4395 1.3224 1.3849 2.7962 1.4244 1.3486 15.6736 9.3771 9.9023 32.3884 5.5124 5.4437 5.4638 6.0607 6.1806 6.2050 6.2872 6.3171 6.3262 6.4552 6.4754 6.4465 7.1218 1.2127 0.7219 0.4851 2.4110 5.2043 2.1439 0.8609 0.5223 1.5478 1.1189 1.9029 8.8609 0.5120 11.6859 2.3501 6.3639 4.7974 6.6165 4.6735 3.5067 4.4689 15.7278 0.2983 41.6034 60.7743 10.8147 65.0467 12.7936 14.2823 28.7949 0.5434 31.6409 0.7396 53.0555 13.5311 76.9275 103.4796 34.2049 0.9104 46.2278 15.2415 46.9344 1.1728 0.7576 1.9034 3.2728 17.6923 24.4731 23.8006 2.3658 23.2773 11.3449 3.6539 45.2708 9.5872 6.8186 24.4421 5.2616 2.5576 289.6426 71.0594 1.8918 42.5979 10.3112 17.1716 9.2423 17.2772 24.4300 14.5597 22.5370 196.1612 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