Gaussian 09 GINC-KIMIK2131 CBGUSER 000005487 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 245.64779999999985 0 1 AuxInfo=1/0/N:16,15,8,9,14,13,11,12,10,1,3,5,4,7,6,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,15.2/rA:24ClSNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s3;s5s8;s3s4s5;s4;s6s11;s7s12;s1s11;s13;s14s15;s8;s8;s9;s9;s3;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13317.inp" -scrdir="/scratch/" chk=000005487.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 11 11 12 13 14 15 15 16 14 6 7 8 10 21 10 11 22 9 10 12 13 9 17 18 19 20 12 14 13 15 16 16 23 24 1.7374 1.6607 1.6607 1.4311 1.3627 1.0125 1.3483 1.4054 1.0162 1.4944 1.3117 1.3427 1.3427 1.534 1.0937 1.0938 1.0951 1.0951 1.4155 1.4052 1.5091 1.4156 1.4148 1.4053 1.0838 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 8 8 10 10 10 11 9 2 2 3 3 3 9 9 17 5 5 5 8 8 19 3 3 4 4 4 12 6 6 11 7 7 12 1 1 11 13 13 16 14 14 15 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 10 21 21 11 22 22 10 12 13 9 17 18 17 18 18 8 19 20 19 20 20 4 5 5 12 14 14 11 13 13 12 15 15 11 16 16 16 23 23 15 24 24 100.8131 110.5494 123.72 125.7306 127.8226 117.9894 113.409 104.338 106.5704 106.5653 101.198 111.5124 111.4833 111.5512 111.5436 109.383 107.8198 109.446 109.3773 110.9885 110.9663 108.225 117.1169 116.0943 126.7888 122.0523 122.053 115.8946 126.1861 113.0223 120.7916 113.029 126.1787 120.7924 119.8512 116.8316 123.3172 115.8938 122.5061 121.6001 123.3104 119.336 117.3536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 10 10 10 21 21 21 8 8 21 21 11 11 22 22 10 10 22 22 10 10 10 9 9 2 2 2 2 3 3 3 17 17 17 18 18 18 4 4 14 14 4 4 12 12 6 6 11 11 7 7 12 12 1 1 11 11 13 13 23 23 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 9 9 9 10 10 12 12 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 12 13 9 17 18 9 17 18 4 5 4 5 3 5 3 5 12 14 12 14 8 19 20 3 4 11 13 12 15 5 19 20 5 19 20 5 19 20 6 13 6 13 1 16 1 16 7 15 7 15 16 23 16 23 15 24 15 24 14 24 14 24 -0.0052 0.0068 -0.1815 -118.9016 118.517 179.7323 61.0122 -61.5692 -179.8618 0.0807 0.2265 -179.831 -150.1426 29.9218 19.02 -160.9156 30.0727 -149.9166 -139.5039 40.5069 -0.181 -121.0101 120.5811 0.069 -179.9949 179.998 0.002 -0.0062 179.9975 0.2176 120.0763 -119.5439 118.9098 -121.2315 -0.8517 -118.4374 1.4213 121.8011 0.0065 -179.9979 179.9963 -0.008 -0.0077 179.997 -179.9976 0.0071 0.0029 179.9994 -179.9933 0.0032 179.999 -0.0005 0.0031 -179.9965 -179.9964 -0.0007 -0.0009 179.9947 -0.0042 -180.0 179.9953 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 144 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6464 LenP2D= 21185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.49D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00374 0.00788 0.01178 0.01492 0.01702 0.01835 0.01889 0.01929 0.01956 0.01962 0.01971 0.02013 0.02284 0.02466 0.03076 0.04485 0.04639 0.05103 0.05646 0.06027 0.08367 0.08731 0.11251 0.11366 0.12759 0.15291 0.15472 0.16009 0.18103 0.22240 0.22536 0.23657 0.24639 0.24800 0.24936 0.24980 0.25798 0.26131 0.28861 0.29615 0.31952 0.32131 0.33919 0.34226 0.34284 0.34371 0.34605 0.34877 0.35541 0.40052 0.40210 0.40501 0.40795 0.41350 0.43404 0.44212 0.44726 0.45273 0.45748 0.47964 0.49944 0.53740 0.53895 0.61239 0.63462 RFO step: Lambda=-3.21719336D-07. 1 2 3 0.00160241 0.00000267 0.00000000 0.00000121 0.00000088 0.00000088 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.45846 3.36544 3.36325 2.81220 2.66043 1.93024 2.66993 2.64070 1.93692 2.83275 2.47758 2.57000 2.57924 2.99068 2.09015 2.08715 2.08639 2.08925 2.74808 2.64645 2.79386 2.71392 2.70861 2.62637 2.06263 2.06710 1.68592 1.87684 2.10919 2.09842 2.16413 2.02649 2.02408 1.84757 1.85002 1.85131 1.77618 1.93975 1.93936 1.95545 1.95824 1.89387 1.86801 1.90172 1.91034 1.94361 1.95865 1.88094 2.04038 2.05146 2.18956 2.12596 2.13955 2.01431 2.16211 2.02214 2.09853 2.01503 2.16026 2.10694 2.06393 2.04550 2.17371 2.05709 2.09438 2.13156 2.11308 2.06642 2.10354 -0.01461 0.00021 0.02863 -2.05598 2.11631 2.53297 0.44836 -1.66254 3.11687 -0.08538 0.60785 -2.59440 -2.66506 0.54257 0.88244 -2.19312 0.73763 -2.49615 -2.80937 0.24004 -0.07104 -2.17472 2.05563 0.09923 -3.10877 3.13599 0.02498 0.01395 -3.08100 0.02382 2.10059 -2.07221 2.09727 -2.10914 0.00125 -2.05046 0.02631 2.13670 0.02326 3.13300 -3.03235 0.07738 0.03809 -3.11383 3.09297 -0.05895 -0.02761 3.06888 -3.13982 -0.04332 3.07676 -0.04686 -0.01584 -3.13946 3.13280 0.00943 0.00143 -3.12194 0.03717 -3.12303 -3.12281 0.00018 -0.00001 -0.00013 -0.00014 0.00006 0.00009 0.00002 0.00017 -0.00002 -0.00008 0.00007 -0.00008 0.00009 0.00008 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00003 -0.00005 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00008 -0.00002 0.00003 -0.00001 -0.00015 0.00004 0.00010 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00031 -0.00066 -0.00069 -0.00006 0.00013 -0.00001 0.00035 0.00018 -0.00010 0.00026 -0.00006 0.00006 0.00003 0.00015 0.00004 0.00005 0.00001 -0.00002 -0.00028 0.00010 0.00017 -0.00016 0.00012 -0.00003 0.00006 0.00001 0.00020 -0.00009 0.00030 -0.00020 -0.00072 -0.00015 0.00026 -0.00013 0.00005 0.00008 0.00006 0.00005 -0.00002 0.00016 -0.00015 -0.00009 -0.00004 -0.00016 -0.00010 -0.00008 0.00016 0.00020 -0.00008 0.00019 -0.00009 -0.00019 -0.00009 0.00028 0.00018 -0.00017 -0.00002 -0.00018 0.00035 -0.00016 0.00018 0.00011 -0.00029 0.00021 0.00004 -0.00025 0.00000 0.00004 -0.00004 -0.00023 -0.00014 -0.00043 -0.00067 -0.00058 -0.00050 -0.00074 -0.00065 0.00012 0.00031 -0.00002 0.00017 -0.00126 -0.00148 0.00038 0.00016 0.00181 0.00186 0.00008 0.00013 -0.00025 -0.00004 -0.00013 -0.00003 0.00019 0.00027 0.00053 0.00047 0.00001 0.00041 0.00015 0.00046 0.00058 0.00031 0.00063 0.00047 0.00020 0.00052 -0.00003 -0.00030 -0.00005 -0.00033 0.00028 0.00043 0.00030 0.00045 -0.00071 -0.00025 -0.00046 -0.00001 0.00074 0.00063 0.00027 0.00016 -0.00006 -0.00007 -0.00021 -0.00021 -0.00017 -0.00017 -0.00006 -0.00005 0.00005 -0.00007 -0.00008 0.00019 0.00012 0.00007 0.00010 0.00001 -0.00006 0.00006 -0.00009 0.00014 0.00013 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00003 -0.00021 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00009 0.00000 -0.00006 -0.00015 -0.00022 0.00006 0.00020 0.00016 -0.00008 -0.00008 0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00005 0.00014 0.00005 -0.00004 -0.00013 0.00003 0.00004 -0.00009 0.00007 -0.00006 0.00012 -0.00009 -0.00007 0.00004 0.00004 0.00004 -0.00008 0.00003 -0.00004 -0.00002 0.00006 -0.00001 0.00000 0.00000 -0.00008 0.00000 0.00009 0.00005 0.00016 -0.00002 0.00001 -0.00003 -0.00037 -0.00034 -0.00038 -0.00008 0.00019 0.00023 0.00050 -0.00094 -0.00123 -0.00111 -0.00140 0.00106 0.00070 0.00120 0.00084 0.00022 0.00021 0.00007 -0.00026 0.00003 0.00014 -0.00024 -0.00033 -0.00020 -0.00012 0.00000 -0.00008 -0.00011 0.00001 -0.00006 -0.00012 0.00001 -0.00007 -0.00023 0.00017 0.00009 0.00049 -0.00014 -0.00005 -0.00048 -0.00039 0.00040 0.00028 0.00004 -0.00009 -0.00059 -0.00020 -0.00045 -0.00007 -0.00006 0.00013 -0.00015 0.00005 0.00057 0.00037 0.00018 -0.00002 -0.00027 -0.00072 -0.00078 0.00013 0.00025 0.00006 0.00045 0.00019 -0.00017 0.00032 -0.00015 0.00020 0.00016 0.00011 0.00001 0.00002 -0.00001 -0.00004 -0.00031 0.00007 -0.00004 -0.00019 0.00012 -0.00003 0.00006 0.00000 0.00029 -0.00008 0.00024 -0.00035 -0.00094 -0.00008 0.00046 0.00003 -0.00003 0.00000 0.00007 0.00007 -0.00002 0.00012 -0.00017 -0.00006 -0.00009 -0.00002 -0.00005 -0.00012 0.00003 0.00023 -0.00004 0.00010 -0.00002 -0.00025 0.00003 0.00019 0.00010 -0.00013 0.00003 -0.00013 0.00027 -0.00012 0.00014 0.00009 -0.00022 0.00020 0.00005 -0.00025 -0.00008 0.00004 0.00004 -0.00018 0.00002 -0.00045 -0.00066 -0.00061 -0.00087 -0.00108 -0.00103 0.00004 0.00050 0.00020 0.00067 -0.00220 -0.00271 -0.00072 -0.00123 0.00287 0.00255 0.00128 0.00097 -0.00003 0.00017 -0.00007 -0.00029 0.00022 0.00042 0.00029 0.00014 -0.00018 0.00029 0.00015 0.00039 0.00047 0.00033 0.00057 0.00035 0.00021 0.00045 -0.00026 -0.00013 0.00004 0.00017 0.00014 0.00037 -0.00017 0.00006 -0.00030 0.00002 -0.00043 -0.00010 0.00016 0.00043 -0.00018 0.00009 -0.00012 0.00006 -0.00035 -0.00017 0.00040 0.00021 0.00012 -0.00007 3.45820 3.36471 3.36248 2.81233 2.66067 1.93030 2.67038 2.64090 1.93675 2.83307 2.47743 2.57020 2.57940 2.99079 2.09016 2.08716 2.08639 2.08921 2.74777 2.64652 2.79382 2.71373 2.70873 2.62635 2.06268 2.06710 1.68620 1.87675 2.10943 2.09807 2.16319 2.02641 2.02454 1.84760 1.84999 1.85131 1.77626 1.93982 1.93933 1.95557 1.95807 1.89381 1.86792 1.90170 1.91029 1.94349 1.95868 1.88117 2.04033 2.05156 2.18954 2.12571 2.13958 2.01450 2.16221 2.02201 2.09856 2.01490 2.16053 2.10682 2.06407 2.04559 2.17349 2.05729 2.09443 2.13132 2.11300 2.06646 2.10358 -0.01479 0.00023 0.02818 -2.05664 2.11569 2.53210 0.44728 -1.66357 3.11691 -0.08487 0.60805 -2.59373 -2.66726 0.53986 0.88172 -2.19435 0.74049 -2.49360 -2.80809 0.24101 -0.07106 -2.17454 2.05556 0.09894 -3.10856 3.13640 0.02527 0.01409 -3.08119 0.02411 2.10074 -2.07182 2.09774 -2.10881 0.00181 -2.05011 0.02652 2.13715 0.02300 3.13286 -3.03232 0.07755 0.03823 -3.11345 3.09279 -0.05889 -0.02792 3.06890 -3.14024 -0.04342 3.07692 -0.04643 -0.01602 -3.13937 3.13267 0.00949 0.00108 -3.12211 0.03756 -3.12283 -3.12269 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000037 0.007089 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.165970e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 11 11 12 13 14 15 15 16 14 6 7 8 10 21 10 11 22 9 10 12 13 9 17 18 19 20 12 14 13 15 16 16 23 24 1.8301 1.7809 1.7798 1.4882 1.4078 1.0214 1.4129 1.3974 1.025 1.499 1.3111 1.36 1.3649 1.5826 1.1061 1.1045 1.1041 1.1056 1.4542 1.4004 1.4784 1.4361 1.4333 1.3898 1.0915 1.0939 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 8 8 10 10 10 11 9 2 2 3 3 3 9 9 17 5 5 5 8 8 19 3 3 4 4 4 12 6 6 11 7 7 12 1 1 11 13 13 16 14 14 15 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 10 21 21 11 22 22 10 12 13 9 17 18 17 18 18 8 19 20 19 20 20 4 5 5 12 14 14 11 13 13 12 15 15 11 16 16 16 23 23 15 24 24 96.596 107.5348 120.8476 120.2308 123.9953 116.1095 115.9714 105.8578 105.9986 106.0725 101.7677 111.1395 111.117 112.0391 112.1988 108.5108 107.0289 108.9603 109.4546 111.3607 112.2222 107.7698 116.9049 117.5401 125.4527 121.8084 122.5871 115.4115 123.8797 115.86 120.2371 115.4529 123.7739 120.7188 118.2546 117.1984 124.5445 117.8628 119.9992 122.1297 121.0707 118.3972 120.5238 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 10 10 10 21 21 21 8 8 21 21 11 11 22 22 10 10 22 22 10 10 10 9 9 2 2 2 2 3 3 3 17 17 17 18 18 18 4 4 14 14 4 4 12 12 6 6 11 11 7 7 12 12 1 1 11 11 13 13 23 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 9 9 9 10 10 12 12 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 12 13 9 17 18 9 17 18 4 5 4 5 3 5 3 5 12 14 12 14 8 19 20 3 4 11 13 12 15 5 19 20 5 19 20 5 19 20 6 13 6 13 1 16 1 16 7 15 7 15 16 23 16 23 15 24 15 24 14 24 14 -0.8368 0.0119 1.6402 -117.799 121.2553 145.1285 25.6892 -95.2564 178.5836 -4.8918 34.8273 -148.6481 -152.6965 31.0868 50.5602 -125.6564 42.2629 -143.0189 -160.9648 13.7533 -4.0701 -124.602 117.7787 5.6854 -178.1196 179.6788 1.4313 0.7991 -176.5284 1.3646 120.3551 -118.7288 120.1647 -120.8447 0.0714 -117.4828 1.5077 122.4238 1.3328 179.5074 -173.7411 4.4335 2.1825 -178.4092 177.214 -3.3778 -1.5822 175.8338 -179.8982 -2.4822 176.2854 -2.6847 -0.9076 -179.8776 179.496 0.54 0.0821 -178.8739 2.1295 -178.9366 -178.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.64779999999985 AuxInfo=1/0/N:16,15,8,9,14,13,11,12,10,1,3,5,4,7,6,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,15.2/rA:24ClSNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s3;s5s8;s3s4s5;s4;s6s11;s7s12;s1s11;s13;s14s15;s8;s8;s9;s9;s3;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410662 0.000000 5.091202 5.540718 0.000000 3.032305 4.567101 2.312962 0.000000 5.056510 4.281295 2.269352 2.378325 0.000000 5.180645 1.660661 3.938899 2.956098 2.851893 0.000000 5.871479 1.660737 6.390213 4.847942 5.109061 2.559423 0.000000 6.377177 5.956133 1.431054 3.549690 2.447367 4.514058 7.050105 0.000000 6.347167 5.182273 2.292121 3.547504 1.494405 3.890186 6.287232 1.534033 0.000000 4.270470 4.600512 1.362739 1.348259 1.311668 2.964679 5.280947 2.296527 2.219135 0.000000 2.724573 3.809090 3.613224 1.405442 3.047650 2.459865 3.690863 4.737593 4.437937 2.473266 0.000000 4.008895 2.415057 4.197223 2.467911 3.203070 1.342709 2.380190 5.073468 4.532999 3.043523 1.415535 0.000000 4.535780 2.415025 5.704856 3.846503 4.566636 2.380118 1.342685 6.559832 5.910298 4.530328 2.543226 1.509050 0.000000 1.737358 4.737544 4.771215 2.458863 4.270468 3.670919 4.134786 5.973285 5.696792 3.689985 1.405189 2.390741 2.801900 0.000000 4.031024 3.809084 6.505531 4.363570 5.482493 3.690859 2.459796 7.506197 6.920471 5.309707 2.958359 2.543267 1.415572 2.481953 0.000000 2.690534 4.737611 6.063090 3.769276 5.307545 4.134865 3.670944 7.203602 6.777836 4.916681 2.481965 2.801968 2.390827 1.414790 1.405267 0.000000 7.147365 6.018099 2.095739 4.220727 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2.371968 0.000000 4.866629 4.372198 7.581847 5.446789 6.492235 4.575313 2.795755 8.559534 7.921874 6.380688 4.041818 3.544206 2.197143 3.463557 1.083814 2.178426 9.011996 9.405604 8.533794 8.092951 7.897801 5.909746 0.000000 2.798160 5.770029 6.938951 4.626619 6.261233 5.224984 4.576604 8.123554 7.734844 5.830370 3.452000 3.891600 3.376057 2.168270 2.138005 1.090168 8.762286 8.773031 8.244639 8.225220 7.074887 4.757545 2.474495 0.000000 0.5127274 0.3962072 0.2336107 -14.01224 -13.95180 -9.98643 -9.98028 -9.97671 -9.96521 -9.96399 -9.93351 -9.92787 -9.92626 -9.90801 -9.20620 -7.77557 -7.03150 -7.01817 -7.01758 -5.79852 -5.79110 -5.78696 -0.96739 -0.93985 -0.87938 -0.83961 -0.83198 -0.78241 -0.77722 -0.71172 -0.69827 -0.66732 -0.60456 -0.58122 -0.57626 -0.56041 -0.52876 -0.52709 -0.49095 -0.46346 -0.45982 -0.43875 -0.43746 -0.41809 -0.41210 -0.38025 -0.37716 -0.36615 -0.36178 -0.34277 -0.34025 -0.33615 -0.33378 -0.31016 -0.30000 -0.29144 -0.27962 -0.25283 -0.24707 -0.24112 -0.19892 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31.49900 31.50792 31.53722 31.57156 191.51546 217.77029 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72547 -88.17195 -14.04445 -14.03610 -14.03427 -14.01224 -13.95180 -9.98643 -9.98028 -9.97671 -9.96521 -9.96399 -9.93351 -9.92787 -9.92626 -9.90801 -9.20620 -7.77557 -7.03150 -7.01817 -7.01758 -5.79852 -5.79110 -5.78696 -0.96739 -0.93985 -0.87938 -0.83961 -0.83198 -0.78241 -0.77722 -0.71172 -0.69827 -0.66732 -0.60456 -0.58122 -0.57626 -0.56041 -0.52876 -0.52709 -0.49095 -0.46346 -0.45982 -0.43875 -0.43746 -0.41809 -0.41210 -0.38025 -0.37716 -0.36615 -0.36178 -0.34277 -0.34025 -0.33615 -0.33378 -0.31016 -0.30000 -0.29144 -0.27962 -0.25283 -0.24707 -0.24112 -0.19892 -0.19739 -0.16140 -0.11584 -0.03628 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97448 1.00976 1.08821 0.92512 1.80263 1.78378 1.80227 0.22695 0.22832 0.22762 0.92602 0.68798 0.91442 0.92532 0.54499 0.96250 0.74120 1.22711 0.98003 1.00511 1.14795 0.78945 1.78849 1.80045 1.80469 0.21215 0.20912 0.20915 0.57971 0.74504 0.78883 0.18328 0.40388 0.73317 1.15902 0.83129 0.81962 0.66981 0.97888 1.11922 1.06642 0.13892 0.36968 0.29482 1.15894 0.83129 0.81502 0.70010 0.95943 1.06721 1.15516 0.09889 0.25435 0.38242 1.15980 0.83033 0.88482 0.75873 0.95544 0.95083 0.99964 0.12914 0.16832 0.25516 1.16002 0.82986 0.89820 0.95406 1.09059 0.88423 0.88215 0.30829 0.08593 0.33862 1.15998 0.82997 0.89681 0.92929 1.01081 0.96988 0.88887 0.21958 0.17677 0.34525 1.17426 0.81424 0.73583 0.58724 0.87391 0.88591 0.90798 0.10736 0.14823 0.14667 1.17430 0.81418 0.73806 0.62785 0.80575 0.93949 0.90911 0.10526 0.19912 0.16299 1.17430 0.81430 0.78502 0.13076 0.84249 0.87580 0.87578 0.03016 0.08601 0.13092 1.17428 0.81400 0.76025 0.26221 0.83710 0.92438 0.84046 -0.11665 -0.26198 0.15400 1.17431 0.81379 0.76554 0.36669 0.88182 0.89761 0.83249 0.11830 -0.11345 0.22146 1.17439 0.81384 0.77177 0.33970 0.91306 0.86720 0.81050 0.10015 -0.05690 0.20088 1.17431 0.81389 0.73762 0.72846 0.94893 0.78424 0.87166 0.16852 -0.05078 0.27099 1.17434 0.81412 0.75198 0.53749 0.94229 0.89858 0.78455 0.14382 0.06672 0.22866 1.17438 0.81406 0.75497 0.51551 0.90295 0.94369 0.76730 -0.00768 0.08146 0.23109 0.52226 0.24871 0.52279 0.25344 0.51964 0.25404 0.51939 0.25241 0.49729 0.21290 0.49582 0.20208 0.51322 0.21763 0.51339 0.23347 2.0353 -2.3226 -2.9823 4.2932 -91.0585 -105.0682 -107.1376 2.4072 -6.4033 2.9067 10.0296 -3.9801 -6.0495 2.4072 -6.4033 2.9067 67.9146 15.5333 -5.0112 27.8662 -26.5914 -2.0762 16.7864 -1.0705 -6.8232 10.6392 -3010.5747 -2249.5605 -244.4864 87.7970 -41.3952 -7.9237 20.7064 -12.4133 22.4439 -955.8110 -588.3408 -415.4522 13.7316 -15.9808 -26.9222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.64779999999985 AuxInfo=1/0/N:16,15,8,9,14,13,11,12,10,1,3,5,4,7,6,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,15.2/rA:24ClSNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s3;s5s8;s3s4s5;s4;s6s11;s7s12;s1s11;s13;s14s15;s8;s8;s9;s9;s3;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.623085 0.000000 5.194757 5.604387 0.000000 3.051002 4.683142 2.403823 0.000000 4.952014 4.567805 2.325468 2.421569 0.000000 5.260372 1.780913 3.909071 2.949595 3.081326 0.000000 5.991498 1.779757 6.458287 4.896687 5.226516 2.658450 0.000000 6.465058 5.997303 1.488150 3.661053 2.478145 4.506516 7.083375 0.000000 6.310275 5.323026 2.383243 3.629585 1.499025 3.997883 6.315956 1.582599 0.000000 4.290532 4.728218 1.407837 1.412867 1.311080 2.996840 5.342845 2.336456 2.245010 0.000000 2.781589 3.950373 3.676865 1.397401 3.015557 2.483806 3.744214 4.785641 4.421465 2.481276 0.000000 4.112316 2.521168 4.245717 2.491925 3.276615 1.359985 2.404819 5.103297 4.548988 3.079291 1.454223 0.000000 4.629989 2.524966 5.721147 3.832908 4.551909 2.406111 1.364877 6.534976 5.838315 4.515085 2.542824 1.478448 0.000000 1.830140 4.870771 4.853702 2.453963 4.174937 3.691741 4.162053 6.026193 5.638102 3.691328 1.400439 2.413260 2.801442 0.000000 4.106702 3.934434 6.541523 4.341866 5.397413 3.728987 2.470781 7.492085 6.810276 5.284371 2.944956 2.533287 1.436142 2.458096 0.000000 2.793179 4.889255 6.160743 3.788840 5.228894 4.194405 3.697275 7.257510 6.710951 4.935605 2.508412 2.841294 2.420694 1.433333 1.389818 0.000000 7.271244 5.953916 2.150620 4.326712 3.243366 4.632082 7.251961 1.106058 2.245363 3.082162 5.367895 5.465475 6.872504 6.688513 7.958437 7.858531 0.000000 6.903045 7.081407 2.149127 4.357784 3.225065 5.565784 8.112033 1.104470 2.246171 3.104189 5.579568 6.060924 7.494462 6.715208 8.362940 8.009384 1.794128 0.000000 6.706160 6.214830 3.151166 4.336196 2.131087 4.949447 7.095594 2.235277 1.104072 3.014500 5.122090 5.363622 6.578361 6.204087 7.443438 7.270934 2.991369 2.402195 0.000000 7.059002 4.878254 3.148465 4.284882 2.138539 3.853644 6.073511 2.247310 1.105584 2.975847 4.866614 4.657886 5.836303 6.148836 6.959497 7.076878 2.415768 3.010376 1.785036 0.000000 5.371129 5.736929 1.021441 2.664926 3.205466 4.071270 6.623963 2.194715 3.293864 2.115039 3.909025 4.448402 5.911204 5.056165 6.733091 6.351684 2.452483 2.793437 4.125779 3.901413 0.000000 2.558510 5.652150 2.685182 1.024973 3.165634 3.935347 5.748685 4.061081 4.258687 2.078795 2.063437 3.369840 4.592039 2.625229 4.863510 4.050728 4.799071 4.555869 4.842218 5.052476 2.820934 0.000000 4.968796 4.449697 7.617417 5.433327 6.393665 4.599173 2.747590 8.531503 7.785912 6.353026 4.036328 3.521872 2.195761 3.460518 1.091495 2.176356 8.971003 9.415509 8.395207 7.866969 7.803457 5.938762 0.000000 2.868367 5.932580 7.030144 4.631570 6.145758 5.287415 4.617280 8.168591 7.640530 5.833308 3.467808 3.933639 3.426172 2.177677 2.161575 1.093862 8.823767 8.853260 8.128423 8.067878 7.212278 4.711634 2.525947 0.000000 0.4817380 0.3919989 0.2297497 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6443 LenP2D= 21053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.74D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1478.19025394397 -1478.14808470933 0.042169234634 -1477.46929396218 0.678790747154 -1478.28427966046 -0.814985698283 -1478.22140553682 0.062874123638 -1478.53248846307 -0.311082926244 -1478.56216666429 -0.029678201221 -1478.57512869656 -0.012962032271 -1478.57635483337 -0.001226136814 -1478.57671666295 -0.000361829574 -1478.57673850238 -0.000021839426 -1478.57674086141 -0.000002359037 -1478.57668513788 0.000055723528 -1478.57667140972 0.000013728165 -1478.57668665134 -0.000015241617 -1478.57668696308 -0.000000311748 -1478.57668731285 -0.000000349763 -1478.57668739294 -0.000000080089 -1478.57668739812 -0.000000005184 -1478.57668739913 -0.000000001014 -1478.57668739921 -0.000000000076 -1478.57668739920 0.000000000009 -1478.57668740 22 1.474611234974e+03 -6.059697026883e+03 1.819083792921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 4160749568 MDV= 3988965035 LenX= 3988965035 LenY= 3988927730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.00757476e-01 -9.13779763e-01 -1.17333467e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.011490386 -0.037069495 -0.000153784 0.019661499 0.083620961 -0.007735712 0.009202370 -0.022438152 -0.028254745 -0.047462185 -0.022786701 -0.018380031 -0.001032837 -0.002456426 0.008519380 0.032441576 -0.024319753 -0.009572231 -0.043438340 -0.004083470 0.007278485 0.019657680 0.002667905 -0.002915272 -0.006461526 0.011981436 0.013758898 0.008046723 0.025077997 0.022918644 0.007373313 -0.010831958 0.009089703 -0.028372791 -0.000046797 0.006104828 0.014278859 -0.020949246 0.000823997 -0.000338825 0.028841912 -0.003223902 0.010307463 -0.018544106 -0.000796187 -0.021346032 0.013451854 0.000610277 0.005368979 0.004412133 -0.006048999 0.009335657 -0.003062663 0.000721653 0.001636281 0.000718609 0.006939754 -0.000161597 0.006932008 0.001499732 -0.000076489 -0.000796343 -0.004246029 0.003731809 -0.007986368 0.001994889 -0.004280246 0.002561849 0.000666723 0.000438273 -0.004895185 0.000399927 0.083620961 0.017993972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1478.60893092171 -1478.60897158413 -0.000040662421 -1478.60896782731 0.000003756818 -1478.60897194790 -0.000004120590 -1478.60897222546 -0.000000277555 -1478.60897232942 -0.000000103968 -1478.60897233872 -0.000000009299 -1478.60897233959 -0.000000000869 -1478.60897233959 0.000000000004 -1478.60897233960 -0.000000000016 -1478.60897234 10 1.473389743579e+03 -6.011759645662e+03 1.795886711591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 4160749568 MDV= 3988965035 LenX= 3988965035 LenY= 3988927730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97473 1.01013 1.08772 0.93451 1.80193 1.78290 1.80258 0.22729 0.22889 0.22781 0.91344 0.67018 0.91587 0.93972 0.58732 0.97768 0.74124 1.22704 0.98102 1.00495 1.14940 0.81993 1.78785 1.79738 1.80483 0.21251 0.21029 0.20972 0.56479 0.69541 0.78138 0.26704 0.45928 0.76769 1.15921 0.83114 0.82638 0.72604 0.95290 1.16542 0.97446 0.13910 0.45813 0.18772 1.15904 0.83124 0.81434 0.73869 0.94015 1.01650 1.18630 0.09753 0.21403 0.45122 1.15985 0.83029 0.88857 0.76832 0.96643 0.92098 1.00478 0.14430 0.17436 0.22487 1.16023 0.82974 0.90928 0.97210 1.04389 0.84221 0.88086 0.32168 0.11949 0.33290 1.16024 0.82977 0.91135 0.95950 0.95425 0.94476 0.86841 0.26236 0.17964 0.33182 1.17436 0.81426 0.73393 0.62762 0.86784 0.87706 0.87379 0.12402 0.15419 0.14166 1.17436 0.81419 0.73739 0.65146 0.79635 0.93145 0.89790 0.10725 0.20222 0.15420 1.17442 0.81431 0.78457 0.20794 0.81830 0.85088 0.86848 0.02588 0.10936 0.11674 1.17432 0.81400 0.76234 0.27349 0.84901 0.90938 0.82864 -0.12619 -0.26376 0.13981 1.17436 0.81381 0.76826 0.37016 0.88153 0.88630 0.82081 0.12305 -0.11298 0.20695 1.17442 0.81386 0.77416 0.34195 0.90784 0.86257 0.80619 0.07410 -0.06262 0.18760 1.17441 0.81390 0.73234 0.77468 0.93522 0.73785 0.87818 0.13660 -0.04533 0.27269 1.17434 0.81413 0.75079 0.54010 0.93083 0.89566 0.79813 0.14621 0.05678 0.22805 1.17440 0.81408 0.75673 0.52034 0.89411 0.94519 0.76904 0.03582 0.07515 0.22438 0.51554 0.25880 0.51682 0.25274 0.51447 0.25474 0.51376 0.25697 0.49421 0.20956 0.48583 0.19586 0.50965 0.22504 0.51030 0.23212 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 Cl S N N N N N C C C C C C C C C H H H H H H H H -0.050554 0.518247 -0.420504 -0.449047 -0.082745 -0.412382 -0.402092 -0.388732 -0.466769 0.229120 0.638959 0.067764 0.119938 -0.410549 -0.335021 -0.209227 0.225653 0.230441 0.230790 0.229270 0.296234 0.318317 0.265311 0.257578 0.00000 8.28529020e-01 -4.14185991e-01 -8.76155409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1059 -1.0528 -2.2270 3.2408 -91.0636 -106.6739 -107.3410 6.3473 -5.7106 0.9884 10.6292 -4.9811 -5.6481 6.3473 -5.7106 0.9884 63.7212 23.9938 10.6661 22.7582 -10.3979 9.9840 19.6054 3.7848 2.5491 7.0970 -2999.4841 -2337.4458 -302.8120 142.6248 -50.8093 8.9132 62.9832 -26.9722 77.8393 -988.1188 -578.9064 -450.1607 13.9647 -5.5792 -11.4173 0 -1478.6089723 7.931E-9 7.756E-5 7.9025597,-3.7033001,-4.1992596,4.7190365,-4.2456939,0.7348219 C01 [X(C9H8Cl1N5S1)] 0.828529 -0.414186 -0.8761554 @ -0.000000751 0.000005918 -0.000002684 -0.000053591 -0.000209630 0.000051016 0.000073680 -0.000022712 -0.000080986 -0.000167677 -0.000245709 -0.000124627 -0.000080932 -0.000059779 -0.000092791 0.000007634 0.000177004 -0.000055352 0.000093274 0.000167910 -0.000041947 0.000030392 0.000035332 0.000019127 0.000057476 0.000065446 0.000062289 0.000057982 0.000141632 0.000221858 0.000025429 0.000140190 0.000058114 -0.000072517 -0.000116290 0.000039779 0.000000207 -0.000110012 -0.000029389 0.000023300 -0.000042029 0.000018769 0.000106083 0.000024198 -0.000009770 -0.000077972 0.000010035 -0.000001355 0.000015733 -0.000008218 -0.000000199 -0.000002717 -0.000003225 0.000015831 0.000003444 -0.000009786 -0.000006058 -0.000011311 -0.000008480 -0.000013962 -0.000034704 -0.000008844 -0.000010215 0.000018418 0.000086563 -0.000010154 -0.000016513 -0.000006334 -0.000000834 0.000005632 -0.000003179 -0.000006459 245.64779999999985 AuxInfo=1/0/N:16,15,8,9,14,13,11,12,10,1,3,5,4,7,6,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,15.2/rA:24ClSNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s3;s5s8;s3s4s5;s4;s6s11;s7s12;s1s11;s13;s14s15;s8;s8;s9;s9;s3;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000005487 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8ClN5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.64779999999985 0 1 AuxInfo=1/0/N:16,15,8,9,14,13,11,12,10,1,3,5,4,7,6,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,15.2/rA:24ClSNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s3;s5s8;s3s4s5;s4;s6s11;s7s12;s1s11;s13;s14s15;s8;s8;s9;s9;s3;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9290.inp" -scrdir="/scratch/" chk=000005487-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 000005487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000226 0.000075 0.031050 0.010358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.982576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.8742267585 192 440 192 65 65 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 24 24 24 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 0 245.64779999999985 AuxInfo=1/0/N:16,15,8,9,14,13,11,12,10,1,3,5,4,7,6,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,15.2/rA:24ClSNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s3;s5s8;s3s4s5;s4;s6s11;s7s12;s1s11;s13;s14s15;s8;s8;s9;s9;s3;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.623086 0.000000 5.194758 5.604387 0.000000 3.051003 4.683142 2.403823 0.000000 4.952014 4.567805 2.325468 2.421569 0.000000 5.260372 1.780913 3.909071 2.949595 3.081326 0.000000 5.991498 1.779756 6.458287 4.896687 5.226516 2.658449 0.000000 6.465059 5.997302 1.488151 3.661052 2.478145 4.506516 7.083375 0.000000 6.310276 5.323026 2.383243 3.629585 1.499025 3.997883 6.315956 1.582599 0.000000 4.290532 4.728218 1.407837 1.412866 1.311080 2.996841 5.342844 2.336456 2.245010 0.000000 2.781589 3.950373 3.676866 1.397401 3.015557 2.483807 3.744214 4.785641 4.421465 2.481276 0.000000 4.112317 2.521168 4.245717 2.491925 3.276615 1.359985 2.404819 5.103297 4.548988 3.079291 1.454224 0.000000 4.629989 2.524966 5.721147 3.832908 4.551908 2.406110 1.364877 6.534975 5.838315 4.515084 2.542824 1.478447 0.000000 1.830140 4.870771 4.853702 2.453964 4.174937 3.691741 4.162053 6.026193 5.638102 3.691328 1.400438 2.413261 2.801442 0.000000 4.106702 3.934434 6.541523 4.341867 5.397413 3.728987 2.470781 7.492085 6.810275 5.284371 2.944956 2.533287 1.436142 2.458096 0.000000 2.793179 4.889255 6.160743 3.788840 5.228895 4.194405 3.697275 7.257510 6.710951 4.935605 2.508411 2.841294 2.420694 1.433334 1.389818 0.000000 7.271244 5.953915 2.150620 4.326711 3.243366 4.632082 7.251960 1.106057 2.245363 3.082161 5.367895 5.465475 6.872503 6.688513 7.958437 7.858530 0.000000 6.903046 7.081407 2.149127 4.357784 3.225065 5.565785 8.112033 1.104470 2.246172 3.104189 5.579569 6.060924 7.494462 6.715208 8.362940 8.009385 1.794129 0.000000 6.706161 6.214830 3.151166 4.336196 2.131088 4.949448 7.095594 2.235277 1.104072 3.014500 5.122091 5.363623 6.578361 6.204088 7.443438 7.270934 2.991369 2.402196 0.000000 7.059002 4.878254 3.148465 4.284881 2.138539 3.853645 6.073511 2.247309 1.105584 2.975847 4.866614 4.657886 5.836302 6.148836 6.959497 7.076878 2.415767 3.010376 1.785037 0.000000 5.371130 5.736929 1.021442 2.664926 3.205466 4.071270 6.623963 2.194715 3.293864 2.115039 3.909026 4.448402 5.911204 5.056165 6.733091 6.351684 2.452483 2.793437 4.125779 3.901413 0.000000 2.558511 5.652150 2.685181 1.024974 3.165634 3.935347 5.748684 4.061081 4.258687 2.078795 2.063437 3.369840 4.592038 2.625229 4.863510 4.050728 4.799070 4.555869 4.842218 5.052475 2.820934 0.000000 4.968796 4.449696 7.617417 5.433327 6.393665 4.599172 2.747589 8.531502 7.785912 6.353026 4.036328 3.521871 2.195761 3.460518 1.091494 2.176356 8.971002 9.415509 8.395207 7.866969 7.803456 5.938762 0.000000 2.868366 5.932580 7.030144 4.631570 6.145757 5.287414 4.617280 8.168591 7.640530 5.833308 3.467807 3.933639 3.426172 2.177677 2.161575 1.093862 8.823767 8.853260 8.128422 8.067878 7.212278 4.711634 2.525947 0.000000 C9H8ClN5S 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 0 245.64779999999985 AuxInfo=1/0/N:16,15,8,9,14,13,11,12,10,1,3,5,4,7,6,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,15.2/rA:24ClSNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s3;s5s8;s3s4s5;s4;s6s11;s7s12;s1s11;s13;s14s15;s8;s8;s9;s9;s3;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4817380 0.3919989 0.2297497 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= 7260 NPrTT= 36404 LenC2= 6443 LenP2D= 21053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.74D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1478.24490418058 -1478.26409457989 -0.019190399312 -1478.08994320635 0.174151373539 -1478.23404328231 -0.144100075956 -1478.47220188731 -0.238158605005 -1478.19908119446 0.273120692846 -1478.53376422806 -0.334683033600 -1478.60012372992 -0.066359501851 -1478.60711072337 -0.006986993452 -1478.60889909071 -0.001788367342 -1478.60895220637 -0.000053115657 -1478.60896510585 -0.000012899488 -1478.60896709858 -0.000001992727 -1478.60897071655 -0.000003617967 -1478.60897068419 0.000000032355 -1478.60897072697 -0.000000042779 -1478.60897108581 -0.000000358837 -1478.60897110583 -0.000000020022 -1478.60897111352 -0.000000007688 -1478.60897111378 -0.000000000264 -1478.60897111387 -0.000000000090 -1478.60897111385 0.000000000027 -1478.60897111 22 1.473389752532e+03 -6.011759618371e+03 1.795886667966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254458. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.10D-14 1.33D-09 XBig12= 7.73D+02 2.03D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.10D-14 1.33D-09 XBig12= 6.73D+02 5.90D+00. 72 vectors produced by pass 2 Test12= 1.10D-14 1.33D-09 XBig12= 1.62D+00 1.78D-01. 72 vectors produced by pass 3 Test12= 1.10D-14 1.33D-09 XBig12= 3.50D-03 1.26D-02. 66 vectors produced by pass 4 Test12= 1.10D-14 1.33D-09 XBig12= 2.30D-06 1.34D-04. 15 vectors produced by pass 5 Test12= 1.10D-14 1.33D-09 XBig12= 3.38D-10 1.53D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.33D-09 XBig12= 2.91D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.756 5.979 199.881 13.862 -2.523 88.534 449.151 5.271 472.192 66.138 -15.135 174.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1317.100S 2017-04-14T03:45:12.000+02:00 -100.72386 -88.16999 -14.05042 -14.04793 -14.04735 -14.01875 -13.97273 -9.99683 -9.98754 -9.98193 -9.97486 -9.97097 -9.94019 -9.93893 -9.92989 -9.92259 -9.20275 -7.76890 -7.02833 -7.01487 -7.01455 -5.79236 -5.78597 -5.78020 -0.93197 -0.92154 -0.87039 -0.82219 -0.81155 -0.78572 -0.76964 -0.70423 -0.69378 -0.66389 -0.60306 -0.57680 -0.57377 -0.56002 -0.52858 -0.51238 -0.48658 -0.45801 -0.44735 -0.43838 -0.43051 -0.40928 -0.39962 -0.38325 -0.37398 -0.36500 -0.35440 -0.35089 -0.34846 -0.33849 -0.32296 -0.30630 -0.29581 -0.29096 -0.28275 -0.25695 -0.25365 -0.24664 -0.21202 -0.19908 -0.18026 -0.12735 -0.05851 -0.04231 -0.03807 -0.03011 -0.01179 0.00430 0.04663 0.07722 0.08566 0.09584 0.10389 0.10549 0.11032 0.14080 0.14667 0.15601 0.15964 0.17327 0.19342 0.19856 0.21247 0.22438 0.23522 0.23972 0.24125 0.25161 0.25555 0.26018 0.26408 0.28128 0.30247 0.31915 0.32645 0.33481 0.33930 0.35035 0.35868 0.36357 0.36869 0.36891 0.37236 0.38166 0.38363 0.39591 0.39841 0.40678 0.41736 0.42493 0.43404 0.43741 0.45103 0.46175 0.48423 0.49899 0.50941 0.51308 0.52725 0.53905 0.54856 0.55872 0.57270 0.58493 0.59279 0.59689 0.61144 0.63185 0.64263 0.66681 0.68244 0.69856 0.69995 0.71941 0.73120 0.75117 0.76969 0.78374 0.79837 0.83523 0.86997 0.88663 0.90090 0.92555 0.94223 0.95041 0.97826 1.00837 1.02529 1.04694 1.06935 1.07955 1.09452 1.13195 1.14126 1.17307 1.18135 1.30115 1.35527 1.36575 1.38573 1.41776 1.49434 1.52486 5.02532 5.07980 5.11935 5.85971 5.89450 5.90780 7.25563 8.81114 22.25200 22.44635 22.52520 22.54442 22.56003 22.60914 22.63335 22.65821 22.74290 31.46726 31.48297 31.49253 31.51927 31.55720 191.47787 217.71426 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 Cl S N N N N N C C C C C C C C C H H H H H H H H -0.050563 0.518274 -0.420584 -0.449009 -0.082731 -0.412404 -0.402096 -0.388746 -0.466798 0.229205 0.638829 0.067803 0.119894 -0.410427 -0.335016 -0.209241 0.225660 0.230454 0.230792 0.229265 0.296242 0.318316 0.265311 0.257571 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 Cl S N N N N N C C C C C C C C C -0.050563 0.518274 -0.124342 -0.130693 -0.082731 -0.412404 -0.402096 0.067368 -0.006741 0.229205 0.638829 0.067803 0.119894 -0.410427 -0.069705 0.048330 0.00000 -8.12539337e-01 3.87516955e-01 -9.02789867e-01 2.03755663e+02 5.97928177e+00 1.99881164e+02 1.38619613e+01 -2.52287658e+00 8.85342329e+01 -7.4012 -3.8411 0.0017 0.0023 0.0031 4.1315 36.9514 50.4281 63.8796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9192 50.4205 63.8691 84.4303 116.5230 164.8557 186.1607 202.0590 238.5930 295.3410 308.6858 326.7525 361.0016 413.5426 435.7460 453.9792 515.9263 548.3540 554.0020 562.7024 603.8319 625.3516 644.5804 655.4102 717.2245 734.5005 739.2830 758.7802 786.3521 795.6432 823.5556 891.4715 897.6031 940.4919 949.2085 1013.6897 1045.9617 1080.0148 1084.1886 1116.0603 1178.8684 1204.6162 1211.7052 1252.2422 1279.5292 1280.9935 1303.3665 1312.4558 1354.6727 1391.7247 1432.6720 1462.6158 1471.1065 1487.6891 1505.9652 1542.6755 1599.3272 1621.1673 2989.4959 3006.6053 3037.5650 3065.9350 3165.6181 3197.0395 3493.9879 3551.1744 4.4871 5.1694 4.3200 9.0306 2.3790 7.3487 10.4753 6.3365 5.9721 7.7263 6.7451 7.6629 4.1623 1.6159 4.4323 5.5997 9.3000 5.3012 1.6818 5.1474 9.5785 4.9798 6.5928 6.3036 13.4530 4.5424 4.5526 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