Gaussian 09 GINC-KIMIK2029 CBGUSER 000206805 EM64L-G09RevD.01 14-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 204.20679999999993 1 1 AuxInfo=1/0/N:15,11,13,14,10,12,8,9,5,4,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26SNN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s1s4;s5;s3s8;s4;s5;s7;s10;s12s13;s9;s8;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24302.inp" -scrdir="/scratch/" chk=000206805.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 4 4 5 5 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 15 6 7 4 5 6 6 9 7 10 8 11 12 9 16 15 13 17 18 19 20 14 21 14 22 23 24 25 26 1.7374 1.7472 1.4478 1.4059 1.4252 1.3351 1.3698 1.4161 1.3994 1.3912 1.4766 1.3919 1.4202 1.0989 1.4743 1.3984 1.0889 1.1076 1.1086 1.1076 1.3976 1.0941 1.4037 1.0961 1.0956 1.1067 1.1067 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 6 2 2 7 2 2 8 1 1 2 1 1 4 5 5 9 3 3 8 4 4 13 5 5 5 18 18 19 7 7 14 10 10 14 12 12 13 9 9 9 24 24 25 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 5 6 6 9 7 10 10 8 11 11 2 3 3 4 12 12 9 16 16 8 15 15 13 17 17 18 19 20 19 20 20 14 21 21 14 22 22 13 23 23 24 25 26 25 26 26 91.3079 130.2449 111.8727 117.8824 118.672 111.2449 128.6811 120.0739 117.1972 121.012 121.7908 112.5662 123.0675 124.3663 113.0082 125.467 121.5248 122.4821 119.0528 118.4652 119.4001 117.9401 122.6598 118.1722 122.6373 119.1906 112.8854 112.5344 112.873 105.2208 107.4962 105.221 118.1594 121.3005 120.5401 121.4653 119.2223 119.3124 120.6044 119.7633 119.6323 112.2718 112.2722 113.0597 106.3614 106.1814 106.182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 6 6 5 5 6 6 4 4 6 6 4 4 5 5 9 9 6 6 2 2 10 10 2 2 7 7 2 2 11 11 2 2 2 8 8 8 1 1 4 4 5 5 16 16 3 3 3 8 8 8 4 4 17 17 7 7 21 21 10 10 22 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 2 3 4 12 7 10 7 10 8 11 8 11 1 3 1 3 1 2 8 15 1 12 1 12 13 17 13 17 9 16 9 16 18 19 20 18 19 20 14 21 14 21 3 15 3 15 24 25 26 24 25 26 14 22 14 22 13 23 13 23 12 23 12 23 0.0002 -179.9995 -0.0004 179.9996 179.9999 0.0003 -0.0004 179.9999 179.9985 -0.0055 -0.0011 179.9949 0.0001 179.9998 179.9998 -0.0005 -179.9993 0.0011 0.0001 -179.9999 0.0006 -179.9994 -179.9998 0.0002 179.9997 -0.0024 0.0001 179.998 0.0023 -179.9982 -179.9937 0.0058 60.9922 179.9175 -61.1656 -119.0119 -0.0866 118.8302 179.9997 -0.0003 -0.0003 179.9997 -0.0019 179.9981 179.9987 -0.0013 120.1042 -120.1149 -0.0048 -59.8958 59.8851 179.9952 -0.0003 179.9998 -179.9983 0.0018 0.0 -179.9994 -180.0 0.0006 0.0003 179.9997 -179.9998 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6248 LenP2D= 20970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.34D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01075 0.01105 0.01332 0.01348 0.01529 0.01559 0.01632 0.01634 0.01760 0.01870 0.01958 0.02005 0.02067 0.02082 0.02088 0.02103 0.02135 0.02160 0.02160 0.07270 0.07445 0.07446 0.07596 0.14017 0.15913 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16031 0.16136 0.21093 0.22010 0.22780 0.23596 0.24895 0.24979 0.25000 0.25004 0.25113 0.25595 0.30491 0.32184 0.32595 0.32748 0.32856 0.32945 0.32957 0.33001 0.33842 0.34116 0.34171 0.34338 0.34630 0.35108 0.35285 0.37233 0.39058 0.40373 0.41950 0.42453 0.43823 0.45474 0.45612 0.46213 0.48341 0.49940 0.56838 0.60970 RFO step: Lambda=-2.56680658D-07. 1 2 0.00023679 0.00000004 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.37096 3.42464 2.72551 2.66201 2.68320 2.51625 2.58195 2.69531 2.67983 2.64636 2.83894 2.65696 2.69733 2.06364 2.83217 2.65970 2.05470 2.08794 2.07843 2.08795 2.66293 2.06660 2.67904 2.06724 2.06679 2.09061 2.09061 2.07682 1.55378 2.26292 1.97569 2.04458 2.07232 1.94358 2.26112 2.07849 2.04936 2.12326 2.11057 1.97707 2.11784 2.18828 1.97466 2.17591 2.13261 2.13342 2.06256 2.08720 2.07841 2.06337 2.14140 2.07220 2.14162 2.06936 1.95411 1.90554 1.95411 1.87682 1.89334 1.87679 2.06196 2.11257 2.10865 2.12111 2.07436 2.08772 2.09999 2.08902 2.09418 1.93594 1.93595 1.92707 1.85997 1.90162 1.90163 0.00008 -3.14153 0.00000 3.14153 -3.14140 0.00028 0.00013 -3.14137 -3.14149 0.00014 0.00017 -3.14139 -0.00013 3.14147 3.14141 -0.00017 -3.14155 0.00003 0.00010 -3.14152 -0.00007 3.14159 3.14144 -0.00009 3.14157 0.00003 0.00008 -3.14147 -0.00004 3.14158 3.14151 -0.00005 1.06492 3.14116 -1.06582 -2.07663 -0.00039 2.07581 -3.14149 0.00008 0.00003 -3.14158 -0.00010 3.14152 3.14146 -0.00010 2.10978 -2.10993 -0.00007 -1.03184 1.03163 3.14150 -0.00001 -3.14159 3.14153 -0.00005 0.00003 -3.14159 -3.14154 0.00002 -0.00004 3.14158 3.14153 -0.00003 -0.00006 0.00010 -0.00006 -0.00001 -0.00012 0.00009 0.00007 -0.00008 -0.00002 -0.00006 -0.00011 -0.00007 0.00001 0.00001 -0.00010 0.00002 0.00002 0.00002 0.00002 0.00002 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00009 0.00003 0.00006 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00007 0.00008 0.00001 0.00001 -0.00002 -0.00006 -0.00004 0.00010 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00006 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 -0.00021 -0.00015 -0.00006 -0.00004 -0.00007 0.00003 0.00004 -0.00016 -0.00007 -0.00005 -0.00005 -0.00015 -0.00001 0.00004 -0.00009 -0.00005 0.00002 0.00003 0.00004 0.00003 0.00003 -0.00002 -0.00009 0.00002 0.00001 0.00000 0.00000 0.00007 0.00005 -0.00010 -0.00001 0.00011 -0.00002 0.00001 -0.00005 0.00004 -0.00008 -0.00009 0.00017 -0.00003 0.00008 -0.00005 -0.00003 -0.00002 0.00005 0.00005 0.00004 -0.00009 -0.00002 -0.00005 0.00006 -0.00004 0.00002 0.00002 0.00006 0.00030 0.00006 -0.00020 -0.00006 -0.00019 -0.00005 0.00001 0.00004 -0.00001 0.00003 -0.00003 0.00002 0.00006 -0.00007 0.00010 0.00010 0.00021 0.00002 -0.00022 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00052 -0.00007 0.00006 -0.00027 0.00014 0.00010 -0.00006 0.00004 -0.00010 -0.00032 -0.00004 0.00001 -0.00001 -0.00024 0.00010 0.00002 0.00002 0.00003 0.00002 0.00010 -0.00002 0.00007 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00006 -0.00015 0.00006 0.00009 -0.00008 0.00010 0.00009 -0.00019 0.00000 -0.00009 0.00009 0.00008 -0.00007 -0.00001 -0.00019 -0.00021 0.00040 -0.00004 0.00006 -0.00003 0.00004 -0.00003 -0.00001 -0.00008 0.00007 0.00001 0.00003 -0.00026 0.00002 0.00002 0.00016 0.00003 -0.00022 0.00020 0.00002 0.00018 -0.00007 -0.00011 -0.00008 0.00008 0.00000 0.00010 0.00010 -0.00018 0.00016 -0.00009 -0.00009 -0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 0.00004 0.00005 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00020 0.00007 -0.00005 0.00020 0.00008 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00017 0.00016 0.00000 -0.00016 0.00017 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00023 0.00037 -0.00013 0.00002 -0.00034 0.00017 0.00014 -0.00022 -0.00002 -0.00015 -0.00037 -0.00019 0.00000 0.00003 -0.00033 0.00005 0.00004 0.00005 0.00006 0.00005 0.00013 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 -0.00001 -0.00025 0.00006 0.00020 -0.00009 0.00012 0.00004 -0.00016 -0.00009 -0.00017 0.00026 0.00005 0.00001 -0.00006 -0.00021 -0.00023 0.00045 0.00002 0.00010 -0.00012 0.00002 -0.00007 0.00005 -0.00012 0.00009 0.00003 0.00009 0.00003 0.00009 -0.00017 0.00010 -0.00016 -0.00028 0.00022 0.00006 0.00018 -0.00004 -0.00014 -0.00007 0.00013 -0.00007 0.00020 0.00020 0.00003 0.00019 -0.00032 -0.00032 -0.00003 -0.00003 0.00000 0.00002 -0.00004 -0.00006 -0.00004 -0.00007 -0.00005 -0.00005 -0.00005 -0.00005 0.00004 0.00005 0.00004 0.00004 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00022 0.00008 -0.00005 0.00022 0.00008 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00025 0.00024 -0.00001 -0.00024 0.00025 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 3.37073 3.42501 2.72537 2.66204 2.68286 2.51641 2.58209 2.69509 2.67981 2.64621 2.83857 2.65677 2.69733 2.06367 2.83184 2.65975 2.05474 2.08799 2.07850 2.08800 2.66306 2.06657 2.67902 2.06724 2.06679 2.09063 2.09063 2.07686 1.55378 2.26267 1.97574 2.04478 2.07222 1.94369 2.26116 2.07834 2.04927 2.12309 2.11083 1.97712 2.11785 2.18822 1.97445 2.17568 2.13306 2.13344 2.06267 2.08708 2.07843 2.06330 2.14145 2.07208 2.14171 2.06939 1.95420 1.90557 1.95419 1.87665 1.89344 1.87663 2.06169 2.11279 2.10871 2.12129 2.07432 2.08758 2.09993 2.08915 2.09411 1.93614 1.93615 1.92710 1.86016 1.90131 1.90132 0.00005 -3.14156 0.00000 3.14155 -3.14144 0.00022 0.00009 -3.14144 -3.14154 0.00009 0.00012 -3.14143 -0.00009 3.14152 3.14145 -0.00013 -3.14155 0.00003 0.00008 -3.14153 -0.00005 3.14159 3.14149 -0.00006 3.14158 0.00002 0.00005 -3.14150 -0.00002 -3.14159 3.14153 -0.00004 1.06514 3.14124 -1.06587 -2.07641 -0.00031 2.07577 -3.14152 0.00006 0.00002 -3.14158 -0.00008 3.14153 3.14149 -0.00009 2.10953 -2.10970 -0.00007 -1.03208 1.03188 3.14150 -0.00001 -3.14159 3.14155 -0.00003 0.00002 -3.14159 -3.14156 0.00002 -0.00003 3.14158 3.14155 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000032 0.001078 0.000237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.393913e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 4 4 5 5 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 15 6 7 4 5 6 6 9 7 10 8 11 12 9 16 15 13 17 18 19 20 14 21 14 22 23 24 25 26 1.7838 1.8122 1.4423 1.4087 1.4199 1.3315 1.3663 1.4263 1.4181 1.4004 1.5023 1.406 1.4274 1.092 1.4987 1.4075 1.0873 1.1049 1.0999 1.1049 1.4092 1.0936 1.4177 1.0939 1.0937 1.1063 1.1063 1.099 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 6 4 4 5 6 2 2 7 2 2 8 1 1 2 1 1 4 5 5 9 3 3 8 4 4 13 5 5 5 18 18 19 7 7 14 10 10 14 12 12 13 9 9 9 24 24 25 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 5 6 6 9 7 10 10 8 11 11 2 3 3 4 12 12 9 16 16 8 15 15 13 17 17 18 19 20 19 20 20 14 21 21 14 22 22 13 23 23 24 25 26 25 26 26 89.0252 129.6558 113.1986 117.1456 118.7351 111.3587 129.5524 119.0889 117.4197 121.6538 120.9266 113.2776 121.343 125.3794 113.1399 124.6704 122.1896 122.2362 118.1761 119.5877 119.0841 118.2226 122.6933 118.7285 122.7059 118.5655 111.962 109.1791 111.9621 107.5337 108.4804 107.5322 118.1418 121.0415 120.8167 121.5305 118.8518 119.6177 120.3206 119.6918 119.9876 110.9211 110.9218 110.4129 106.5686 108.9551 108.9555 -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 = -0.0001|-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 = -0.0001|-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 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 7 7 6 6 5 5 6 6 4 4 6 6 4 4 5 5 9 9 6 6 2 2 10 10 2 2 7 7 2 2 11 11 2 2 2 8 8 8 1 1 4 4 5 5 16 16 3 3 3 8 8 8 4 4 17 17 7 7 21 21 10 10 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 2 3 4 12 7 10 7 10 8 11 8 11 1 3 1 3 1 2 8 15 1 12 1 12 13 17 13 17 9 16 9 16 18 19 20 18 19 20 14 21 14 21 3 15 3 15 24 25 26 24 25 26 14 22 14 22 13 23 13 23 12 23 12 0.0043 -179.9963 -0.0001 179.9962 -179.9892 0.0161 0.0073 -179.9874 -179.9941 0.0081 0.0095 -179.9883 -0.0075 179.9931 179.9895 -0.0099 -179.9974 0.002 0.0058 -179.9957 -0.004 179.9996 179.9913 -0.0051 179.9988 0.0016 0.0044 -179.9927 -0.0023 -180.0006 179.9955 -0.0028 61.0157 179.9752 -61.0669 -118.982 -0.0225 118.9354 -179.9941 0.0047 0.0018 -179.9993 -0.0057 179.9959 179.9925 -0.0058 120.8814 -120.8903 -0.0039 -59.1202 59.1081 179.9945 -0.0008 -179.9999 179.9965 -0.0026 0.0019 -179.9998 -179.9969 0.0013 -0.0024 179.9993 179.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.20679999999993 AuxInfo=1/0/N:15,11,13,14,10,12,8,9,5,4,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26SNN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s1s4;s5;s3s8;s4;s5;s7;s10;s12s13;s9;s8;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.636309 0.000000 2.707757 2.441686 0.000000 2.644204 1.447808 3.656465 0.000000 3.957865 1.405874 2.839802 2.588946 0.000000 1.737358 1.425229 1.335063 2.380104 2.425252 0.000000 1.747151 2.363720 3.806526 1.416061 3.736087 2.491891 0.000000 4.440286 2.387403 2.408990 3.788162 1.391179 2.708331 4.708253 0.000000 3.963437 2.796917 1.369800 4.223919 2.464620 2.326717 4.754862 1.420179 0.000000 3.973529 2.566506 4.958834 1.399392 3.230739 3.738207 2.439176 4.598047 5.327848 0.000000 5.139216 2.509171 4.316392 3.106158 1.476603 3.795263 4.484197 2.506020 3.822681 3.081926 0.000000 2.795015 3.681245 5.165095 2.450277 4.994371 3.869267 1.391919 6.058818 6.146490 2.845215 5.521634 0.000000 4.508568 3.790959 6.049527 2.400312 4.611623 4.748052 2.769216 5.961371 6.587725 1.398369 4.442545 2.433398 0.000000 4.055318 4.225990 6.140156 2.792015 5.336674 4.805947 2.393096 6.579390 6.936265 2.444413 5.489883 1.397616 1.403737 0.000000 5.143102 4.271026 2.437732 5.693532 3.822305 3.662806 6.145408 2.539774 1.474339 6.797665 5.045177 7.529969 8.061947 8.382449 0.000000 5.539158 3.388230 3.392413 4.718457 2.151197 3.806558 5.743653 1.098873 2.170730 5.344437 2.718706 7.067830 6.738002 7.485216 2.753345 0.000000 4.831267 2.899350 5.334241 2.188034 3.067511 4.260478 3.443760 4.451579 5.430816 1.088864 2.432386 3.933565 2.150880 3.420607 6.856439 5.004160 0.000000 5.361395 2.868142 4.857055 3.133807 2.163125 4.199698 4.507183 3.252787 4.489309 2.839905 1.107580 5.399631 4.093987 5.215982 5.736312 3.490028 2.095977 0.000000 6.072401 3.444197 4.847497 4.198471 2.159617 4.584804 5.556294 2.639115 4.058229 4.163732 1.108572 6.625570 5.498962 6.587497 5.041038 2.378245 3.415411 1.760788 0.000000 5.362526 2.869101 4.856781 3.135934 2.162992 4.200184 4.509128 3.251640 4.488348 2.842874 1.107602 5.401962 4.096986 5.218730 5.734912 3.488278 2.099310 1.786378 1.760807 0.000000 3.013873 4.534967 5.642778 3.447001 5.904479 4.438558 2.171826 6.859347 6.764324 3.939297 6.549142 1.094090 3.426967 2.168958 8.069369 7.908174 5.027563 6.449096 7.645175 6.451296 0.000000 5.604247 4.708008 7.048259 3.395107 5.340842 5.771639 3.865222 6.724880 7.483595 2.157187 4.896068 3.419429 1.096102 2.162976 8.954374 7.398951 2.464548 4.441362 5.865857 4.444451 4.322852 0.000000 4.952073 5.320959 7.183048 3.887509 6.423076 5.853523 3.390651 7.674382 8.018757 3.429149 6.507614 2.161957 2.166045 1.095636 9.457888 8.573308 4.310560 6.179320 7.592876 6.182129 2.497478 2.482076 0.000000 5.841184 4.807436 3.191479 6.229658 4.202069 4.335492 6.764956 2.885563 2.152928 7.255168 5.279191 8.144939 8.548462 8.940585 1.106654 2.832542 7.227698 6.110618 5.134547 5.844230 8.717362 9.397743 10.019623 0.000000 5.841260 4.807454 3.191546 6.229682 4.202044 4.335544 6.765009 2.885500 2.152933 7.255175 5.279180 8.144998 8.548481 8.940627 1.106654 2.832408 7.227676 5.846146 5.133995 6.109260 8.717437 9.397751 10.019668 1.771818 0.000000 5.097792 4.802367 2.557928 6.147061 4.629691 3.891354 6.359525 3.474700 2.165172 7.368825 5.959572 7.704149 8.546915 8.697301 1.110054 3.835123 7.564801 6.613817 6.062889 6.612635 8.104504 9.505010 9.740555 1.772452 1.772459 0.000000 1.1099295 0.4188003 0.3052404 -10.12939 -10.12521 -10.10186 -10.08311 -10.06696 -10.06236 -10.06010 -10.05451 -10.05398 -10.02697 -7.89408 -5.91602 -5.91080 -5.90464 -1.12539 -1.03422 -0.98030 -0.93272 -0.89750 -0.86534 -0.84395 -0.82338 -0.79877 -0.76136 -0.73555 -0.71841 -0.70002 -0.65442 -0.64996 -0.61277 -0.60169 -0.58270 -0.56820 -0.55661 -0.55122 -0.54511 -0.53860 -0.52915 -0.51669 -0.50342 -0.49206 -0.49090 -0.47333 -0.46947 -0.46916 -0.45733 -0.43811 -0.41469 -0.38595 -0.38034 -0.36394 -0.25917 -0.22813 -0.18859 -0.18211 -0.16015 -0.10908 -0.09714 -0.06761 -0.05618 -0.04928 -0.03130 -0.02598 -0.02180 -0.01418 0.00348 0.00683 0.01721 0.01886 0.02396 0.02958 0.03288 0.05295 0.06256 0.07143 0.07959 0.08023 0.09382 0.10494 0.10751 0.11495 0.12742 0.12909 0.13034 0.14183 0.14449 0.15212 0.17547 0.18454 0.19163 0.19884 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.29033 -14.26917 -14.17639 -10.17662 -10.15230 -10.12939 -10.12521 -10.10186 -10.08311 -10.06696 -10.06236 -10.06010 -10.05451 -10.05398 -10.02697 -7.89408 -5.91602 -5.91080 -5.90464 -1.12539 -1.03422 -0.98030 -0.93272 -0.89750 -0.86534 -0.84395 -0.82338 -0.79877 -0.76136 -0.73555 -0.71841 -0.70002 -0.65442 -0.64996 -0.61277 -0.60169 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-0.1935 -0.0764 -0.2674 -650.2913 -591.7180 -237.8120 -0.0125 -0.0560 1.5902 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 0 204.20679999999993 AuxInfo=1/0/N:15,11,13,14,10,12,8,9,5,4,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26SNN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s1s4;s5;s3s8;s4;s5;s7;s10;s12s13;s9;s8;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683290 0.000000 2.725084 2.445077 0.000000 2.711103 1.442276 3.664202 0.000000 4.002978 1.408677 2.838517 2.580250 0.000000 1.783834 1.419890 1.331540 2.389485 2.413634 0.000000 1.812242 2.369156 3.831301 1.426296 3.742412 2.521169 0.000000 4.482279 2.400488 2.408349 3.792545 1.400392 2.701471 4.729134 0.000000 3.988942 2.810795 1.366308 4.234363 2.476066 2.321440 4.780688 1.427365 0.000000 4.054628 2.587666 4.987134 1.418107 3.244297 3.766918 2.451943 4.622981 5.360341 0.000000 5.220485 2.542137 4.340635 3.122034 1.502305 3.815328 4.513928 2.525962 3.851992 3.103763 0.000000 2.856566 3.702674 5.203584 2.479471 5.015827 3.912591 1.406002 6.094312 6.186316 2.865166 5.563340 0.000000 4.593872 3.818809 6.088136 2.431186 4.633742 4.788893 2.788057 5.995419 6.629260 1.407453 4.472211 2.452070 0.000000 4.133887 4.258091 6.186481 2.830683 5.366310 4.856018 2.414857 6.622359 6.984964 2.465297 5.533359 1.409160 1.417688 0.000000 5.179371 4.309248 2.459608 5.728556 3.858171 3.682799 6.195614 2.567975 1.498719 6.854237 5.092884 7.593767 8.127899 8.455635 0.000000 5.574273 3.387541 3.393512 4.705166 2.144253 3.793334 5.750161 1.092030 2.183841 5.346722 2.707829 7.087660 6.749622 7.508860 2.793522 0.000000 4.915096 2.930661 5.368063 2.204432 3.094552 4.291254 3.457739 4.486711 5.472331 1.087300 2.460834 3.951636 2.150962 3.435430 6.921483 5.015457 0.000000 5.434668 2.888759 4.868606 3.145013 2.172388 4.209441 4.528788 3.260451 4.505491 2.860348 1.104891 5.435364 4.123746 5.256785 5.771895 3.471248 2.126711 0.000000 6.102880 3.432687 4.803361 4.191952 2.133604 4.546280 5.558475 2.588454 4.015085 4.189311 1.099860 6.650310 5.538509 6.629752 5.012616 2.302142 3.463950 1.778395 0.000000 5.435242 2.889097 4.868716 3.145580 2.172394 4.209763 4.529469 3.260188 4.505335 2.860795 1.104897 5.436114 4.124292 5.257486 5.771585 3.470780 2.126753 1.793186 1.778384 0.000000 3.051442 4.549755 5.676132 3.471088 5.920667 4.476912 2.181410 6.889219 6.797577 3.958761 6.588146 1.093598 3.447926 2.181887 8.125927 7.924467 5.045193 6.482052 7.662989 6.482837 0.000000 5.687235 4.731086 7.080637 3.419930 5.357320 5.806233 3.881978 6.751728 7.518539 2.159524 4.915397 3.438763 1.093938 2.177026 9.013375 7.401817 2.455238 4.464669 5.908586 4.465086 4.347537 0.000000 5.022819 5.350908 7.227109 3.924297 6.451468 5.901595 3.410114 7.715538 8.065006 3.449832 6.550188 2.169958 2.180815 1.093697 9.528509 8.595258 4.325092 6.221053 7.638915 6.221766 2.511172 2.504970 0.000000 5.867978 4.823575 3.200816 6.241878 4.212665 4.338551 6.796767 2.887467 2.157353 7.286241 5.296832 8.190802 8.589909 8.992623 1.106302 2.849592 7.265724 6.117910 5.078703 5.851781 8.758880 9.430806 10.069618 0.000000 5.868057 4.823669 3.200874 6.242026 4.212658 4.338633 6.796896 2.887399 2.157361 7.286456 5.296749 8.190957 8.590139 8.992822 1.106301 2.849398 7.265977 5.852201 5.078392 6.117495 8.759018 9.431069 10.069826 1.773649 0.000000 5.073433 4.790170 2.534131 6.133376 4.621513 3.864114 6.359850 3.466534 2.145446 7.377716 5.970939 7.717489 8.564189 8.720090 1.099008 3.850732 7.583854 6.611583 6.004598 6.611390 8.111798 9.516492 9.760594 1.794880 1.794884 0.000000 1.0834749 0.4134635 0.3004028 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6786 NPrTT= 34277 LenC2= 6235 LenP2D= 20897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.86D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -970.054798542127 -969.706333512498 0.348465029630 -970.243519928467 -0.537186415969 -970.321492893571 -0.077972965105 -970.360592206745 -0.039099313174 -970.367478290563 -0.006886083818 -970.367900419362 -0.000422128800 -970.368040445443 -0.000140026081 -970.368052737181 -0.000012291738 -970.368054011705 -0.000001274524 -970.368030508414 0.000023503291 -970.368030518769 -0.000000010356 -970.368030590706 -0.000000071937 -970.368030672633 -0.000000081927 -970.368030680357 -0.000000007723 -970.368030680576 -0.000000000220 -970.368030680605 -0.000000000029 -970.368030680598 0.000000000007 -970.368030681 18 9.669507495083e+02 -4.344252474106e+03 1.363392693643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54596877e-01 -1.40133601e+00 4.31863972e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006918905 0.039686575 0.000016204 -0.005452677 0.005166892 0.000003408 -0.001129560 0.000786887 -0.000000424 0.016260808 -0.004378385 0.000000975 -0.001503864 0.008031221 -0.000008175 0.015766584 -0.020434392 -0.000006349 -0.005923378 -0.013960324 -0.000005484 0.010287392 -0.006132751 -0.000002640 -0.012011575 0.007703223 0.000003549 -0.001300350 -0.012221861 -0.000005085 -0.004401410 -0.023918765 -0.000021183 -0.007535439 0.010809870 0.000003910 -0.006413825 -0.011720759 -0.000005111 -0.013162615 0.002972882 -0.000000372 0.021592650 0.012053477 0.000004725 -0.004469631 0.001987719 0.000000054 -0.001652096 0.001376999 0.000012820 -0.000128037 0.002334562 0.000569613 0.000387072 0.007762682 0.000011782 -0.000164632 0.002336551 -0.000569387 0.000445891 -0.000063224 -0.000000206 0.001364434 0.000733277 0.000000358 0.001342021 0.000226058 0.000000848 -0.001314205 -0.002991069 -0.000071236 -0.001314566 -0.002990918 0.000069679 -0.006487898 -0.005156424 -0.000002273 0.039686575 0.008288179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -970.373599070651 -970.373616613223 -0.000017542573 -970.373609825385 0.000006787838 -970.373618353887 -0.000008528502 -970.373661305546 -0.000042951659 -970.373661419233 -0.000000113687 -970.373661329571 0.000000089662 -970.373661457485 -0.000000127914 -970.373661461303 -0.000000003818 -970.373661461460 -0.000000000157 -970.373661461498 -0.000000000038 -970.373661461509 -0.000000000011 -970.373661462 12 9.665592156596e+02 -4.326912960718e+03 1.355005382823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.289677 -14.272008 -14.178024 -10.179124 -10.153824 -10.131262 -10.127738 -10.105965 -10.084925 -10.070047 -10.064337 -10.061152 -10.057329 -10.056500 -10.028286 -7.890914 -5.913053 -5.908497 -5.901434 -1.124828 -1.036173 -0.967294 -0.926284 -0.888953 -0.862386 -0.841056 -0.819753 -0.796404 -0.760092 -0.735990 -0.717686 -0.697523 -0.653335 -0.648494 -0.605155 -0.600197 -0.579417 -0.566097 -0.553726 -0.549367 -0.541377 -0.537400 -0.526828 -0.515417 -0.503985 -0.493028 -0.487726 -0.477561 -0.471565 -0.467124 -0.457618 -0.436221 -0.411918 -0.387388 -0.378852 -0.363716 -0.260968 -0.229512 -0.190907 -0.184744 -0.175995 -0.110529 -0.110356 -0.071107 -0.057117 -0.053902 -0.033560 -0.027741 -0.023089 -0.013777 -0.001135 0.006861 0.016591 0.018061 0.020825 0.030172 0.032222 0.048027 0.058583 0.071175 0.080101 0.080118 0.089907 0.103786 0.107302 0.114465 0.125118 0.126601 0.130754 0.138157 0.145493 0.147079 0.173435 0.177791 0.190641 0.199469 0.200243 0.209209 0.219821 0.226119 0.228827 0.231502 0.236353 0.240472 0.244645 0.262818 0.272030 0.273234 0.274929 0.281336 0.301725 0.304675 0.306340 0.315775 0.344281 0.369343 0.381585 0.382816 0.405681 0.432617 0.444340 0.452794 0.464884 0.465710 0.476565 0.496390 0.503093 0.527646 0.550425 0.568171 0.580650 0.621749 0.657348 0.683477 0.705211 0.760410 0.764202 0.788860 0.794865 0.801477 0.818530 0.853566 0.860303 0.864043 0.890994 0.920197 0.930872 0.941761 0.948737 0.973460 1.007840 1.016400 1.024543 1.071001 1.129169 1.142922 1.174775 1.235597 1.267581 1.309588 1.345946 4.924340 4.956069 5.055461 7.367923 22.127932 22.223699 22.269111 22.349837 22.391588 22.420576 22.473010 22.493370 22.498528 22.525132 22.544552 22.626615 31.296683 31.359253 191.647908 121.095559 22.045104 22.044207 15.954819 15.957010 15.956277 15.955318 15.952720 15.952458 15.954138 15.954653 15.954394 15.955576 15.955320 15.954519 18.392542 17.454197 17.460132 17.472010 1.849910 1.987307 1.742818 1.605981 1.951233 1.643466 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S 0.74114 1.22718 0.98001 1.00427 1.11558 0.87529 1.78934 1.79665 1.80764 0.21146 0.20994 0.20857 0.59210 0.69284 0.82649 0.21697 0.43058 0.79981 1.15926 0.83092 0.83624 0.73638 0.99487 0.99151 1.08050 0.15787 0.05762 0.39806 1.15972 0.83030 0.89142 0.73013 0.93431 1.15414 0.85766 -0.15101 0.21775 0.26410 1.17431 0.81403 0.76185 0.26844 0.77840 0.94843 0.86621 -0.03580 -0.38798 0.19534 1.17449 0.81399 0.77919 0.27763 0.89975 0.87553 0.74794 -0.07051 -0.12778 0.17344 1.17438 0.81417 0.77396 0.50149 0.91951 0.81998 0.82340 0.08411 0.18007 0.22062 1.17435 0.81387 0.73911 0.72587 0.92599 0.84885 0.82975 0.05100 0.01285 0.28096 1.17432 0.81400 0.75276 0.56520 0.91912 0.94270 0.77978 0.09876 0.13925 0.21790 1.17454 0.81395 0.78498 0.36243 0.93535 0.88622 0.69161 -0.09462 0.03952 0.19119 1.17434 0.81404 0.75464 0.54108 0.92006 0.93763 0.77203 -0.02895 0.12402 0.23505 1.17413 0.81429 0.72272 0.75246 0.96433 0.84883 0.94467 0.22766 0.12528 0.19802 1.17436 0.81408 0.75471 0.56341 0.89499 0.96502 0.76032 -0.00356 0.13479 0.19982 1.17441 0.81410 0.75832 0.55952 0.92270 0.94307 0.73827 0.03748 0.06471 0.21954 1.17444 0.81411 0.76263 0.54866 0.96205 0.90720 0.72487 0.14099 -0.03788 0.21292 1.17414 0.81432 0.72521 0.73999 0.85111 0.96739 0.93715 0.11442 0.24200 0.19388 0.50701 0.21889 0.51587 0.21653 0.50157 0.22950 0.50551 0.22590 0.50157 0.22950 0.50854 0.21463 0.51020 0.22652 0.50977 0.21850 0.49947 0.23865 0.49947 0.23865 0.50313 0.21683 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N N C C C C C C C C C C C C H H H H H H H H H H H 0.474137 -0.243231 0.111496 0.616779 0.456321 -0.311687 -0.402596 -0.403802 0.214827 -0.243964 -0.772394 -0.257947 -0.232113 -0.209999 -0.759602 0.274097 0.267605 0.268927 0.268586 0.268928 0.276829 0.263276 0.271722 0.261883 0.261879 0.280042 1.00000 3.52786450e-01 -1.40011744e+00 3.07482090e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8967 -3.5587 0.0008 3.6700 -41.4277 -72.3990 -95.3656 -6.4632 -0.0001 0.0057 28.3031 -2.6683 -25.6348 -6.4632 -0.0001 0.0057 12.3557 -60.4574 -0.1213 -16.6395 -14.0928 -0.0105 8.4842 -11.2469 -0.0440 -0.0024 -2291.3577 -1153.0401 -114.6520 -4.6577 -0.0128 -50.9240 -0.1767 -0.0420 -0.2254 -658.0857 -600.3531 -243.4319 -0.0330 -0.0531 1.0181 0 -970.3736615 6.053E-9 6.811E-5 21.0426385,-1.9837824,-19.0588561,-4.805264,-0.00008,0.004242 C01 [X(C12H11N2S1)] 0.27836 -1.5981899 -0.000495 @ 0.000112926 0.000024986 -0.000000140 0.000039927 0.000144663 0.000000956 0.000053671 0.000081587 0.000000096 0.000076755 0.000070916 0.000000907 0.000044434 -0.000153073 0.000000806 -0.000196650 -0.000080062 0.000000168 -0.000193826 -0.000245609 0.000000120 -0.000088832 0.000011906 -0.000001710 0.000140155 -0.000034255 -0.000000375 0.000029150 -0.000008214 -0.000000515 -0.000025247 0.000175274 0.000001630 0.000115881 0.000137184 -0.000000158 0.000008955 0.000039076 0.000000134 -0.000041534 -0.000051864 -0.000000164 -0.000152119 -0.000089393 -0.000000327 0.000017329 0.000004795 0.000000172 0.000010842 -0.000022907 -0.000000852 0.000002561 -0.000015488 -0.000016788 0.000007196 -0.000020827 0.000000437 0.000001467 -0.000014125 0.000015395 -0.000007471 -0.000014349 0.000000016 -0.000003199 0.000002455 -0.000000065 -0.000003168 -0.000014932 0.000000153 0.000013323 0.000032118 0.000016793 0.000013129 0.000032043 -0.000016713 0.000024347 0.000008095 0.000000024 204.20679999999993 AuxInfo=1/0/N:15,11,13,14,10,12,8,9,5,4,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26SNN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s1s4;s5;s3s8;s4;s5;s7;s10;s12s13;s9;s8;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000206805 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.20679999999993 1 1 AuxInfo=1/0/N:15,11,13,14,10,12,8,9,5,4,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26SNN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s1s4;s5;s3s8;s4;s5;s7;s10;s12s13;s9;s8;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24728.inp" -scrdir="/scratch/" chk=000206805-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 000206805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000245 0.000068 0.001538 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.532001e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.9746506967 180 416 180 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.20679999999993 AuxInfo=1/0/N:15,11,13,14,10,12,8,9,5,4,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26SNN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s1s4;s5;s3s8;s4;s5;s7;s10;s12s13;s9;s8;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683291 0.000000 2.725085 2.445077 0.000000 2.711102 1.442276 3.664202 0.000000 4.002978 1.408677 2.838517 2.580249 0.000000 1.783835 1.419890 1.331540 2.389485 2.413633 0.000000 1.812242 2.369157 3.831302 1.426296 3.742412 2.521170 0.000000 4.482279 2.400488 2.408349 3.792545 1.400393 2.701471 4.729135 0.000000 3.988942 2.810795 1.366308 4.234363 2.476067 2.321440 4.780689 1.427365 0.000000 4.054628 2.587666 4.987134 1.418107 3.244296 3.766918 2.451943 4.622981 5.360341 0.000000 5.220485 2.542136 4.340635 3.122033 1.502305 3.815328 4.513928 2.525962 3.851993 3.103763 0.000000 2.856565 3.702674 5.203584 2.479472 5.015827 3.912591 1.406001 6.094313 6.186316 2.865166 5.563340 0.000000 4.593872 3.818809 6.088137 2.431187 4.633742 4.788893 2.788057 5.995419 6.629260 1.407453 4.472211 2.452071 0.000000 4.133886 4.258092 6.186481 2.830683 5.366310 4.856018 2.414857 6.622360 6.984965 2.465298 5.533359 1.409160 1.417688 0.000000 5.179372 4.309248 2.459608 5.728556 3.858171 3.682799 6.195614 2.567974 1.498718 6.854236 5.092884 7.593767 8.127899 8.455635 0.000000 5.574273 3.387541 3.393512 4.705166 2.144253 3.793334 5.750161 1.092030 2.183842 5.346721 2.707829 7.087660 6.749622 7.508860 2.793522 0.000000 4.915096 2.930661 5.368063 2.204431 3.094552 4.291253 3.457739 4.486711 5.472331 1.087300 2.460834 3.951636 2.150962 3.435430 6.921483 5.015456 0.000000 5.434669 2.888759 4.868606 3.145012 2.172388 4.209441 4.528788 3.260451 4.505492 2.860347 1.104891 5.435364 4.123746 5.256785 5.771896 3.471248 2.126711 0.000000 6.102880 3.432687 4.803361 4.191952 2.133603 4.546279 5.558476 2.588454 4.015085 4.189311 1.099860 6.650310 5.538509 6.629752 5.012616 2.302141 3.463951 1.778395 0.000000 5.435242 2.889096 4.868716 3.145579 2.172394 4.209763 4.529469 3.260188 4.505335 2.860795 1.104897 5.436114 4.124292 5.257486 5.771585 3.470779 2.126753 1.793185 1.778384 0.000000 3.051441 4.549755 5.676132 3.471088 5.920667 4.476913 2.181410 6.889220 6.797578 3.958761 6.588146 1.093597 3.447926 2.181887 8.125928 7.924467 5.045192 6.482052 7.662989 6.482837 0.000000 5.687235 4.731086 7.080637 3.419931 5.357320 5.806233 3.881979 6.751728 7.518539 2.159525 4.915397 3.438764 1.093939 2.177027 9.013375 7.401818 2.455238 4.464669 5.908587 4.465086 4.347537 0.000000 5.022819 5.350908 7.227110 3.924298 6.451468 5.901595 3.410114 7.715538 8.065006 3.449833 6.550188 2.169958 2.180815 1.093697 9.528509 8.595258 4.325092 6.221053 7.638915 6.221767 2.511172 2.504970 0.000000 5.867979 4.823575 3.200816 6.241878 4.212664 4.338551 6.796768 2.887466 2.157353 7.286240 5.296832 8.190802 8.589909 8.992623 1.106302 2.849592 7.265723 6.117910 5.078702 5.851781 8.758880 9.430806 10.069618 0.000000 5.868057 4.823669 3.200874 6.242026 4.212658 4.338633 6.796897 2.887398 2.157360 7.286456 5.296750 8.190957 8.590140 8.992822 1.106300 2.849399 7.265978 5.852202 5.078392 6.117495 8.759018 9.431070 10.069826 1.773648 0.000000 5.073433 4.790170 2.534130 6.133375 4.621513 3.864114 6.359851 3.466534 2.145446 7.377716 5.970939 7.717488 8.564189 8.720090 1.099009 3.850732 7.583854 6.611584 6.004597 6.611390 8.111798 9.516493 9.760594 1.794881 1.794884 0.000000 C12H11N2S(1+) 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 0 204.20679999999993 AuxInfo=1/0/N:15,11,13,14,10,12,8,9,5,4,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26SNN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s1s4;s5;s3s8;s4;s5;s7;s10;s12s13;s9;s8;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0834748 0.4134635 0.3004028 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= 6786 NPrTT= 34277 LenC2= 6235 LenP2D= 20897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.86D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -970.064529164523 -969.685565816200 0.378963348323 -970.249795283277 -0.564229467077 -970.325612756848 -0.075817473572 -970.364986529202 -0.039373772354 -970.372982377803 -0.007995848601 -970.373436055737 -0.000453677935 -970.373605964389 -0.000169908652 -970.373619664070 -0.000013699681 -970.373621206332 -0.000001542262 -970.373661618382 -0.000040412050 -970.373661590928 0.000000027454 -970.373661698149 -0.000000107221 -970.373661792890 -0.000000094741 -970.373661803212 -0.000000010322 -970.373661803430 -0.000000000219 -970.373661803506 -0.000000000076 -970.373661803481 0.000000000025 -970.373661803 18 9.665592119172e+02 -4.326912850051e+03 1.355005325634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 7.56D+02 1.86D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 1.19D+02 2.18D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 1.16D+00 1.57D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 8.62D-04 5.04D-03. 61 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 1.89D-07 4.29D-05. 12 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 2.81D-11 6.25D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 3.79D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.230 -1.872 164.924 -0.001 0.004 65.900 528.255 -10.515 376.082 -0.005 0.018 102.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1323.300S 2017-11-14T11:13:31.000+01:00 -88.28968 -14.27201 -14.17802 -10.17912 -10.15382 -10.13126 -10.12774 -10.10597 -10.08492 -10.07005 -10.06434 -10.06115 -10.05733 -10.05650 -10.02829 -7.89091 -5.91305 -5.90850 -5.90143 -1.12483 -1.03617 -0.96729 -0.92628 -0.88895 -0.86239 -0.84106 -0.81975 -0.79640 -0.76009 -0.73599 -0.71769 -0.69752 -0.65333 -0.64849 -0.60516 -0.60020 -0.57942 -0.56610 -0.55373 -0.54937 -0.54138 -0.53740 -0.52683 -0.51542 -0.50398 -0.49303 -0.48773 -0.47756 -0.47157 -0.46712 -0.45762 -0.43622 -0.41192 -0.38739 -0.37885 -0.36372 -0.26097 -0.22951 -0.19091 -0.18474 -0.17599 -0.11053 -0.11036 -0.07111 -0.05712 -0.05390 -0.03356 -0.02774 -0.02309 -0.01378 -0.00113 0.00686 0.01659 0.01806 0.02082 0.03017 0.03222 0.04803 0.05858 0.07118 0.08010 0.08012 0.08991 0.10379 0.10730 0.11446 0.12512 0.12660 0.13075 0.13816 0.14549 0.14708 0.17343 0.17779 0.19064 0.19947 0.20024 0.20921 0.21982 0.22612 0.22883 0.23150 0.23635 0.24047 0.24464 0.26282 0.27203 0.27323 0.27493 0.28134 0.30173 0.30468 0.30634 0.31578 0.34428 0.36934 0.38158 0.38282 0.40568 0.43262 0.44434 0.45279 0.46488 0.46571 0.47657 0.49639 0.50309 0.52765 0.55042 0.56817 0.58065 0.62175 0.65735 0.68348 0.70521 0.76041 0.76420 0.78886 0.79486 0.80148 0.81853 0.85357 0.86030 0.86404 0.89099 0.92020 0.93087 0.94176 0.94874 0.97346 1.00784 1.01640 1.02454 1.07100 1.12917 1.14292 1.17477 1.23560 1.26758 1.30959 1.34595 4.92434 4.95607 5.05546 7.36792 22.12793 22.22370 22.26911 22.34984 22.39159 22.42058 22.47301 22.49337 22.49853 22.52513 22.54455 22.62661 31.29668 31.35925 191.64791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N N C C C C C C C C C C C C H H H H H H H H H H H 0.474136 -0.243230 0.111498 0.616779 0.456319 -0.311692 -0.402594 -0.403797 0.214825 -0.243962 -0.772391 -0.257946 -0.232114 -0.209999 -0.759601 0.274096 0.267604 0.268926 0.268586 0.268928 0.276829 0.263276 0.271722 0.261883 0.261879 0.280042 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N C C C C C C C C C C C C 0.474136 -0.243230 0.111498 0.616779 0.456319 -0.311692 -0.402594 -0.129701 0.214825 0.023642 0.034049 0.018883 0.031162 0.061722 0.044203 1.00000 -2.80660328e-01 1.59778951e+00 4.88882327e-05 2.62229566e+02 -1.87214548e+00 1.64924096e+02 -1.17091827e-03 4.37246798e-03 6.58996247e+01 -39.1256 -4.4831 0.0014 0.0014 0.0020 5.4220 7.8997 49.3521 95.6214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.1180 49.3471 95.6209 168.7199 204.1010 205.1016 206.9560 296.8363 303.9452 324.5114 349.2627 379.4108 428.5072 439.0231 486.8668 519.7456 523.7517 555.8624 557.9632 581.9760 583.0160 677.0492 723.3733 725.1430 741.7242 769.4017 865.4695 869.9672 894.1225 938.8745 962.7090 981.9801 995.7393 1008.5122 1029.4485 1035.6910 1041.1621 1051.2225 1053.0367 1128.0185 1159.7388 1183.9606 1199.3237 1254.1247 1290.3606 1302.6783 1365.5638 1387.2050 1396.0110 1402.4597 1411.2401 1441.7310 1447.4404 1452.6629 1456.2912 1470.7225 1483.5060 1501.2852 1580.2719 1592.0849 1602.4408 2990.2914 2996.0185 3064.2455 3079.3166 3124.0096 3138.5159 3162.3276 3170.8988 3187.2463 3187.4250 3238.4192 1.0215 3.7368 3.7024 3.1691 5.8000 4.0669 6.4821 2.8703 1.1479 3.8894 3.9206 6.0709 10.8685 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