Gaussian 09 GINC-KIMIK2071 CBGUSER 000293441 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.1311 0 1 AuxInfo=1/0/N:13,10,12,11,9,5,7,8,6,3,4,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s2s5;s6;s3;s6;s8;s9s11;s8;s5;s5;s7;s7;s1;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17827.inp" -scrdir="/scratch/" chk=000293441.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293441 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 4 5 18 4 7 4 6 9 7 14 15 8 10 16 17 11 13 12 19 20 21 22 12 23 24 25 26 27 1.409 1.4777 1.0189 1.3123 1.502 1.4873 1.4195 1.4232 1.5755 1.1083 1.105 1.4327 1.5197 1.106 1.1048 1.4191 1.5212 1.4092 1.0951 1.102 1.1091 1.102 1.4089 1.0968 1.0955 1.1077 1.1048 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 5 4 4 4 6 1 1 2 1 1 1 7 7 14 3 3 8 2 2 2 5 5 16 6 6 11 3 3 12 6 6 6 20 20 21 8 8 12 9 9 11 8 8 8 25 25 26 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 18 18 7 6 9 9 2 3 3 7 14 15 14 15 15 8 10 10 5 16 17 16 17 17 11 13 13 12 19 19 20 21 22 21 22 22 12 23 23 11 24 24 25 26 27 26 27 27 109.7586 122.8212 122.9347 106.855 122.3591 117.3291 120.3114 115.077 118.8833 125.9633 100.6336 111.5847 111.6615 112.1474 112.3971 108.3425 118.7286 120.8503 120.4076 107.1048 108.7759 109.6129 111.3747 112.3819 107.5427 120.0031 121.16 118.8368 120.772 119.2489 119.9301 110.626 110.7298 111.3549 107.7019 109.1883 107.1041 120.9674 119.1477 119.8847 119.2035 120.3547 120.4413 111.518 112.0125 110.7968 106.8506 107.537 107.9043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 18 18 4 4 4 18 18 18 7 7 4 4 4 6 6 9 9 4 4 9 9 4 4 6 6 1 1 1 14 14 14 15 15 15 3 3 10 10 3 3 3 8 8 8 6 6 13 13 6 6 6 11 11 11 3 3 19 19 8 8 23 23 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 4 4 4 4 5 5 5 5 5 5 4 4 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 2 3 2 3 7 14 15 7 14 15 1 3 5 16 17 1 2 1 2 8 10 8 10 12 19 12 19 2 16 17 2 16 17 2 16 17 11 13 11 13 20 21 22 20 21 22 12 23 12 23 25 26 27 25 26 27 11 24 11 24 9 24 9 24 -5.3314 177.656 -162.128 20.8595 7.2357 -111.8937 126.6886 164.0007 44.8713 -76.5463 0.347 177.115 4.3873 -116.1023 126.5682 -146.5444 36.799 33.2267 -143.4299 178.5647 -0.1065 -1.1998 -179.871 -179.4564 3.0906 0.3197 -177.1334 -6.9529 111.8684 -127.3862 111.7678 -129.4109 -8.6655 -125.8731 -7.0518 113.6936 1.1522 -178.9703 179.8295 -0.293 -28.2961 91.0334 -149.9131 153.055 -87.6155 31.4379 -0.2222 179.6468 179.8974 -0.2336 -71.612 48.0902 168.6381 108.2669 -132.0309 -11.483 0.6259 -179.1259 178.0617 -1.6901 -0.6718 179.0798 179.4601 -0.7882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5349 LenP2D= 18355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.13D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00201 0.00471 0.00733 0.01254 0.01326 0.01482 0.01721 0.01804 0.01826 0.01870 0.01906 0.01932 0.01980 0.02088 0.02454 0.04390 0.04734 0.05598 0.05947 0.06580 0.06955 0.07006 0.07239 0.07908 0.08559 0.10996 0.11670 0.13382 0.15650 0.15963 0.15995 0.15997 0.16000 0.16003 0.16016 0.16039 0.16190 0.22048 0.22133 0.23526 0.24283 0.24890 0.24944 0.25023 0.25418 0.26521 0.30273 0.30541 0.31061 0.32559 0.32799 0.32856 0.32931 0.33088 0.33137 0.33160 0.33296 0.33358 0.33634 0.33835 0.34039 0.34188 0.34224 0.34641 0.37006 0.39000 0.40368 0.42379 0.43109 0.43322 0.44369 0.44641 0.55990 0.60072 RFO step: Lambda=-2.74063353D-07. 1 2 3 0.00154098 0.00000250 0.00000000 0.00000209 0.00000101 0.00000101 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 A48 A49 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 2.67133 2.80113 1.92750 2.50219 2.83834 2.81655 2.70366 2.69244 2.97244 2.09662 2.08639 2.70588 2.86976 2.09139 2.08611 2.67446 2.86990 2.65716 2.06990 2.07625 2.09333 2.09279 2.66709 2.07231 2.07005 2.09183 2.09191 2.08480 1.90513 2.12107 2.12355 1.86455 2.15522 2.03494 2.09299 2.00230 2.07065 2.20895 1.75973 1.94234 1.95029 1.95251 1.96357 1.89400 2.07065 2.14369 2.06874 1.86393 1.89200 1.92103 1.94092 1.96683 1.87825 2.09840 2.10099 2.08380 2.11073 2.07980 2.09175 1.94689 1.93326 1.92839 1.91886 1.87362 1.85994 2.11042 2.07965 2.09309 2.08308 2.09881 2.10126 1.94683 1.95036 1.93862 1.85776 1.88329 1.88325 -0.14503 3.04737 -2.76132 0.43109 0.21191 -1.86129 2.30147 2.82731 0.75411 -1.36632 -0.00502 3.08104 0.14255 -1.95027 2.28288 -2.61043 0.58863 0.52198 -2.56214 3.11681 -0.00872 -0.01531 -3.14085 -3.12478 0.06249 0.00798 -3.08794 -0.21238 1.84866 -2.32380 1.85344 -2.36871 -0.25798 -2.29237 -0.23133 1.87940 0.01073 -3.13433 3.13697 -0.00810 -0.04403 2.09951 -2.12671 3.11361 -1.02604 1.03092 0.00141 3.13557 -3.13675 -0.00259 -1.05409 1.02321 3.12733 2.08406 -2.12183 -0.01770 0.00429 -3.12739 3.09989 -0.03179 -0.00901 3.12266 3.14008 -0.01144 -0.00019 -0.00004 -0.00002 0.00013 0.00000 -0.00006 0.00002 -0.00003 0.00004 -0.00004 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00002 0.00004 -0.00003 -0.00005 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00007 -0.00003 -0.00002 -0.00004 -0.00008 0.00008 -0.00001 0.00000 0.00006 -0.00006 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00008 0.00008 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00009 -0.00011 0.00005 0.00006 0.00015 0.00001 -0.00004 0.00020 -0.00008 0.00008 -0.00021 -0.00007 -0.00011 0.00006 0.00004 -0.00001 0.00001 -0.00002 0.00015 -0.00011 -0.00007 0.00002 0.00003 0.00000 0.00005 -0.00010 0.00004 0.00024 0.00029 0.00049 -0.00004 -0.00034 0.00016 0.00018 0.00009 -0.00013 0.00003 0.00005 0.00011 -0.00015 0.00019 -0.00016 -0.00004 0.00000 -0.00037 0.00036 0.00020 0.00014 -0.00032 0.00016 -0.00016 -0.00001 -0.00011 0.00011 0.00000 -0.00018 -0.00010 0.00029 -0.00014 0.00016 0.00007 -0.00068 0.00015 0.00045 0.00013 0.00000 -0.00012 -0.00001 0.00009 -0.00008 -0.00016 0.00024 -0.00014 0.00016 -0.00008 -0.00003 0.00101 0.00133 -0.00100 -0.00068 -0.00186 -0.00216 -0.00208 0.00008 -0.00022 -0.00014 0.00043 0.00007 -0.00161 -0.00199 -0.00187 0.00090 0.00127 0.00093 0.00129 0.00024 0.00028 0.00021 0.00026 -0.00012 -0.00037 -0.00010 -0.00035 0.00207 0.00245 0.00243 0.00231 0.00269 0.00267 0.00229 0.00266 0.00265 -0.00020 -0.00043 -0.00025 -0.00049 -0.00114 -0.00199 -0.00128 -0.00109 -0.00194 -0.00123 0.00007 0.00008 0.00030 0.00031 -0.00188 -0.00162 -0.00159 -0.00212 -0.00186 -0.00182 -0.00003 0.00011 0.00021 0.00035 0.00005 -0.00009 0.00003 -0.00011 -0.00045 -0.00012 -0.00001 0.00008 0.00009 -0.00016 0.00006 -0.00005 0.00016 -0.00010 0.00005 0.00008 -0.00001 -0.00004 0.00009 0.00003 0.00009 0.00007 0.00000 -0.00014 0.00011 -0.00003 -0.00012 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00047 0.00025 0.00033 0.00005 -0.00003 0.00010 -0.00007 -0.00006 0.00020 -0.00014 -0.00006 0.00014 0.00009 0.00021 -0.00028 -0.00009 -0.00004 0.00004 0.00001 0.00010 0.00027 -0.00010 -0.00008 -0.00009 -0.00009 0.00007 -0.00004 -0.00003 0.00009 -0.00002 -0.00010 0.00017 -0.00006 0.00010 0.00025 -0.00035 -0.00012 -0.00005 0.00009 -0.00004 0.00000 0.00010 -0.00010 -0.00005 -0.00008 0.00014 -0.00004 -0.00006 0.00008 0.00124 0.00117 -0.00074 -0.00081 -0.00179 -0.00206 -0.00211 0.00017 -0.00010 -0.00015 -0.00001 0.00008 -0.00118 -0.00129 -0.00129 0.00086 0.00077 0.00033 0.00025 -0.00014 -0.00130 0.00040 -0.00076 0.00005 0.00069 -0.00046 0.00018 0.00182 0.00216 0.00193 0.00204 0.00238 0.00215 0.00187 0.00222 0.00198 -0.00006 -0.00069 0.00105 0.00042 0.00381 0.00420 0.00408 0.00265 0.00304 0.00292 -0.00023 -0.00015 0.00039 0.00047 0.00325 0.00312 0.00326 0.00263 0.00249 0.00264 0.00016 0.00017 -0.00048 -0.00048 0.00018 0.00018 0.00010 0.00010 -0.00050 -0.00022 -0.00012 0.00014 0.00015 -0.00001 0.00007 -0.00009 0.00036 -0.00018 0.00013 -0.00013 -0.00008 -0.00015 0.00015 0.00007 0.00008 0.00008 -0.00002 0.00001 0.00000 -0.00010 -0.00009 0.00001 0.00001 0.00005 -0.00012 0.00002 0.00071 0.00054 0.00082 0.00001 -0.00037 0.00026 0.00011 0.00003 0.00007 -0.00011 -0.00001 0.00025 -0.00006 0.00040 -0.00044 -0.00013 -0.00003 -0.00032 0.00037 0.00030 0.00041 -0.00042 0.00008 -0.00025 -0.00010 -0.00004 0.00007 -0.00003 -0.00009 -0.00011 0.00019 0.00003 0.00010 0.00017 -0.00043 -0.00020 0.00034 0.00007 0.00008 -0.00016 -0.00001 0.00019 -0.00018 -0.00021 0.00016 0.00001 0.00012 -0.00014 0.00005 0.00225 0.00250 -0.00174 -0.00149 -0.00365 -0.00422 -0.00419 0.00024 -0.00032 -0.00030 0.00042 0.00015 -0.00279 -0.00327 -0.00316 0.00176 0.00204 0.00126 0.00154 0.00010 -0.00102 0.00061 -0.00050 -0.00007 0.00032 -0.00056 -0.00017 0.00389 0.00461 0.00436 0.00435 0.00507 0.00482 0.00416 0.00488 0.00463 -0.00026 -0.00112 0.00080 -0.00006 0.00267 0.00221 0.00279 0.00156 0.00110 0.00169 -0.00017 -0.00007 0.00069 0.00079 0.00137 0.00149 0.00168 0.00051 0.00064 0.00082 0.00013 0.00027 -0.00027 -0.00013 0.00023 0.00009 0.00013 -0.00001 2.67083 2.80091 1.92738 2.50233 2.83848 2.81653 2.70373 2.69235 2.97280 2.09644 2.08652 2.70575 2.86967 2.09125 2.08627 2.67453 2.86998 2.65724 2.06988 2.07626 2.09333 2.09269 2.66700 2.07232 2.07005 2.09189 2.09179 2.08482 1.90584 2.12160 2.12438 1.86456 2.15485 2.03520 2.09309 2.00233 2.07072 2.20884 1.75972 1.94259 1.95023 1.95291 1.96314 1.89387 2.07062 2.14337 2.06911 1.86423 1.89241 1.92061 1.94100 1.96657 1.87815 2.09835 2.10106 2.08377 2.11064 2.07968 2.09194 1.94692 1.93336 1.92856 1.91843 1.87341 1.86027 2.11049 2.07973 2.09293 2.08306 2.09900 2.10107 1.94662 1.95052 1.93863 1.85789 1.88316 1.88331 -0.14278 3.04988 -2.76306 0.42960 0.20827 -1.86551 2.29728 2.82756 0.75378 -1.36662 -0.00460 3.08120 0.13976 -1.95355 2.27973 -2.60867 0.59067 0.52324 -2.56060 3.11690 -0.00974 -0.01470 -3.14135 -3.12486 0.06281 0.00742 -3.08810 -0.20849 1.85327 -2.31944 1.85779 -2.36363 -0.25316 -2.28821 -0.22645 1.88403 0.01048 -3.13545 3.13777 -0.00816 -0.04136 2.10172 -2.12392 3.11517 -1.02493 1.03261 0.00124 3.13550 -3.13606 -0.00180 -1.05272 1.02470 3.12901 2.08457 -2.12119 -0.01688 0.00442 -3.12712 3.09962 -0.03192 -0.00878 3.12275 3.14021 -0.01145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000030 0.006597 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.172167e-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 1 2 2 3 3 3 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 4 5 18 4 7 4 6 9 7 14 15 8 10 16 17 11 13 12 19 20 21 22 12 23 24 25 26 27 1.4136 1.4823 1.02 1.3241 1.502 1.4905 1.4307 1.4248 1.5729 1.1095 1.1041 1.4319 1.5186 1.1067 1.1039 1.4153 1.5187 1.4061 1.0953 1.0987 1.1077 1.1075 1.4114 1.0966 1.0954 1.107 1.107 1.1032 -DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 5 4 4 4 6 1 1 2 1 1 1 7 7 14 3 3 8 2 2 2 5 5 16 6 6 11 3 3 12 6 6 6 20 20 21 8 8 12 9 9 11 8 8 8 25 25 26 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 18 18 7 6 9 9 2 3 3 7 14 15 14 15 15 8 10 10 5 16 17 16 17 17 11 13 13 12 19 19 20 21 22 21 22 22 12 23 23 11 24 24 25 26 27 26 27 27 109.1556 121.5281 121.6707 106.831 123.4852 116.5935 119.9193 114.7232 118.6397 126.5636 100.8253 111.2879 111.7433 111.8705 112.5045 108.5182 118.6395 122.8245 118.5298 106.7951 108.4037 110.0667 111.2065 112.6909 107.6156 120.2293 120.3776 119.3928 120.9362 119.1635 119.8487 111.5486 110.7675 110.4887 109.9426 107.3502 106.5667 120.9182 119.1551 119.9254 119.3514 120.2531 120.3931 111.5449 111.7473 111.0747 106.442 107.9048 107.9026 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 18 18 4 4 4 18 18 18 7 7 4 4 4 6 6 9 9 4 4 9 9 4 4 6 6 1 1 1 14 14 14 15 15 15 3 3 10 10 3 3 3 8 8 8 6 6 13 13 6 6 6 11 11 11 3 3 19 19 8 8 23 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 4 4 4 4 5 5 5 5 5 5 4 4 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 2 3 2 3 7 14 15 7 14 15 1 3 5 16 17 1 2 1 2 8 10 8 10 12 19 12 19 2 16 17 2 16 17 2 16 17 11 13 11 13 20 21 22 20 21 22 12 23 12 23 25 26 27 25 26 27 11 24 11 24 9 24 9 -8.3098 174.6017 -158.2119 24.6996 12.1418 -106.6441 131.8645 161.9931 43.2072 -78.2842 -0.2876 176.5308 8.1676 -111.7425 130.7996 -149.5667 33.7262 29.9074 -146.7996 178.58 -0.4999 -0.8775 -179.9573 -179.037 3.5803 0.457 -176.9257 -12.1686 105.9203 -133.1438 106.1943 -135.7168 -14.781 -131.3431 -13.2542 107.6816 0.6151 -179.5838 179.735 -0.4639 -2.5225 120.2933 -121.8517 178.3967 -58.7875 59.0674 0.0806 179.6547 -179.7225 -0.1484 -60.3947 58.6255 179.1829 119.4081 -121.5716 -1.0143 0.2457 -179.1865 177.6107 -1.8216 -0.5161 178.9153 179.9131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:13,10,12,11,9,5,7,8,6,3,4,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s2s5;s6;s3;s6;s8;s9s11;s8;s5;s5;s7;s7;s1;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296711 0.000000 2.494359 2.495309 0.000000 1.409021 1.312304 1.487282 0.000000 1.477696 2.475931 3.761649 2.361498 0.000000 3.741596 3.103697 1.419525 2.546964 4.858005 0.000000 2.350549 1.501979 3.720578 2.262984 1.575524 4.522105 0.000000 4.896567 4.504492 2.454166 3.840199 6.147486 1.432737 5.921702 0.000000 2.910440 3.655143 1.423234 2.486203 4.344822 2.465756 4.660852 2.826748 0.000000 4.283399 2.958192 2.556729 2.995227 5.033510 1.519669 4.337024 2.562456 3.863581 0.000000 5.103166 5.221555 2.824825 4.310404 6.501760 2.469822 6.535829 1.419112 2.430701 3.863483 0.000000 4.291526 4.889708 2.462455 3.795173 5.741590 2.860693 6.015127 2.460993 1.409200 4.380343 1.408908 0.000000 6.257729 5.567588 3.860922 5.119682 7.412296 2.573363 7.022242 1.521192 4.347395 2.989043 2.531856 3.838798 0.000000 2.148723 3.183936 4.389467 3.068835 1.108340 5.362881 2.242166 6.645474 5.018758 5.405957 7.058284 6.364196 7.834097 0.000000 2.147143 3.281622 4.490807 3.165321 1.105049 5.705323 2.242801 6.936831 4.831771 5.997318 7.142560 6.227582 8.272012 1.794551 0.000000 3.058180 2.132706 4.347168 2.973502 2.230602 5.185032 1.105967 6.541608 5.161257 5.041376 7.090819 6.506350 7.654556 3.033136 2.402988 0.000000 3.178448 2.142570 4.445662 3.048844 2.242444 5.023117 1.104830 6.454156 5.527212 4.526744 7.224709 6.840637 7.401612 2.419013 2.961344 1.783372 0.000000 1.018947 3.228193 2.743340 2.140086 2.204332 3.997769 3.326948 4.956952 2.791011 4.737245 4.966231 4.050184 6.352848 2.548531 2.707207 4.047425 4.064045 0.000000 2.601431 3.854503 2.178981 2.667023 3.978047 3.450788 4.554055 3.921371 1.095115 4.733816 3.425173 2.173729 5.442060 4.709309 4.242255 4.948704 5.517670 2.379047 0.000000 3.919212 2.129088 2.698684 2.605357 4.407485 2.168801 3.460568 3.434483 4.099421 1.102013 4.608988 4.882307 4.006883 4.844775 5.340301 4.087937 3.605254 4.578005 4.789443 0.000000 4.474028 3.430297 3.094698 3.395612 5.151647 2.175447 4.603442 3.074422 4.367916 1.109068 4.349694 4.881660 3.339156 5.296599 6.200752 5.465201 4.609630 4.809491 5.207915 1.785420 0.000000 5.333522 3.841415 3.423376 3.997050 6.065863 2.177927 5.239890 2.723622 4.607727 1.101977 4.115675 4.889600 2.618243 6.468517 7.001305 5.835882 5.383579 5.797371 5.548529 1.796403 1.778563 0.000000 6.169058 6.302706 3.921615 5.407157 7.583465 3.458590 7.630709 2.175583 3.426700 4.736304 1.096830 2.174397 2.713025 8.123181 8.205634 8.171778 8.310759 5.970093 4.334699 5.560372 5.175002 4.816813 0.000000 4.944641 5.803031 3.455708 4.664423 6.394128 3.956073 6.819596 3.453883 2.178575 5.475734 2.179235 1.095477 4.710615 7.026007 6.744235 7.246621 7.704869 4.575125 2.509360 5.956180 5.959229 5.963762 2.510483 0.000000 6.708955 5.684033 4.290730 5.447454 7.769026 2.981722 7.176439 2.185676 4.873900 3.123968 3.198864 4.443081 1.107715 8.273060 8.601951 7.693156 7.539711 6.945387 5.942903 3.995292 3.690112 2.428745 3.362081 5.311302 0.000000 6.385763 5.640742 4.188808 5.275525 7.440156 2.835312 7.031110 2.189633 4.880335 2.813027 3.341061 4.552292 1.104820 7.721571 8.388125 7.765334 7.257493 6.478647 5.960041 3.897996 2.814776 2.435500 3.593444 5.472926 1.776845 0.000000 7.023284 6.550647 4.621466 5.981970 8.265727 3.477484 7.991911 2.173429 4.830098 4.066762 2.615890 4.020626 1.103512 8.679711 9.090614 8.624395 8.416029 6.999902 5.904502 5.090692 4.337128 3.713980 2.336374 4.699209 1.783656 1.785494 0.000000 1.6785720 0.5111202 0.4074679 -9.91240 -9.91047 -9.90923 -9.90096 -9.90009 -9.89885 -9.88731 -9.86606 -0.89409 -0.77887 -0.77368 -0.70794 -0.69582 -0.66347 -0.62366 -0.59980 -0.56125 -0.54985 -0.51347 -0.50665 -0.46930 -0.43118 -0.42720 -0.41658 -0.38712 -0.37828 -0.37168 -0.35678 -0.35188 -0.34498 -0.33803 -0.33621 -0.33552 -0.32468 -0.31484 -0.29280 -0.29023 -0.28448 -0.21464 -0.20760 -0.19978 -0.17239 -0.05036 -0.03030 0.02252 0.06390 0.09299 0.09453 0.09983 0.10407 0.11253 0.11444 0.13118 0.14125 0.14715 0.15053 0.15401 0.15819 0.16374 0.18016 0.18987 0.19558 0.20118 0.21263 0.22119 0.23358 0.24071 0.24600 0.24832 0.25487 0.26358 0.27243 0.28962 0.29891 0.30523 0.30646 0.32083 0.33400 0.33770 0.34664 0.36111 0.36558 0.37175 0.37975 0.38348 0.39337 0.39529 0.40085 0.40253 0.41940 0.43278 0.44292 0.45356 0.45910 0.47529 0.49495 0.51119 0.52293 0.53957 0.55934 0.56425 0.58614 0.60141 0.61903 0.63765 0.65646 0.67691 0.71670 0.73747 0.76340 0.78221 0.84927 0.86545 0.88553 0.89427 0.93452 0.94612 0.95219 0.95884 0.97276 1.00294 1.01368 1.06254 1.07318 1.08395 1.10265 1.14181 1.14310 1.16513 1.17925 1.19514 1.22100 1.24132 1.25917 1.29184 1.33199 1.34671 1.37904 1.46649 1.56174 22.30781 22.52478 22.54695 22.58552 22.61692 22.62746 22.64941 22.66527 22.69856 22.72554 22.81377 31.48248 31.59360 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 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 27 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|15 H 1S|2S|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|27 H 1S|2S 1.15917 0.83118 0.82128 0.72631 0.92683 1.12285 1.05427 0.12011 0.38959 0.29650 1.15983 0.83026 0.88403 0.78351 0.89600 0.99708 1.00373 0.01819 0.27210 0.29038 1.17432 0.81385 0.75230 0.44823 0.89044 0.92376 0.80246 -0.08877 -0.17943 0.22496 1.17447 0.81382 0.78074 0.33104 0.91353 0.81214 0.81617 -0.04862 0.13499 0.13691 1.17435 0.81427 0.73360 0.61965 0.79993 0.90668 0.91667 0.08096 0.17271 0.17074 1.17441 0.81379 0.75318 0.45430 0.91014 0.90352 0.75420 -0.05110 -0.03960 0.18614 1.17437 0.81419 0.73698 0.64664 0.81676 0.91234 0.89728 0.11174 0.20141 0.17227 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-487.7258 -173.8293 -20.6900 10.4265 2.8011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:13,10,12,11,9,5,7,8,6,3,4,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s2s5;s6;s3;s6;s8;s9s11;s8;s5;s5;s7;s7;s1;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305905 0.000000 2.497883 2.515151 0.000000 1.413607 1.324101 1.490452 0.000000 1.482295 2.468893 3.762139 2.360216 0.000000 3.776492 3.140106 1.430715 2.573205 4.880573 0.000000 2.355245 1.501983 3.733857 2.271761 1.572949 4.563255 0.000000 4.915651 4.541719 2.461922 3.858447 6.159879 1.431892 5.957467 0.000000 2.880042 3.678449 1.424779 2.480463 4.332116 2.471925 4.663494 2.827815 0.000000 4.389439 3.044255 2.590100 3.076415 5.126748 1.518610 4.451550 2.536460 3.885085 0.000000 5.097794 5.255890 2.830382 4.318102 6.499086 2.468566 6.557109 1.415263 2.431993 3.843653 0.000000 4.260995 4.916486 2.463121 3.790602 5.724640 2.861465 6.019846 2.459176 1.406111 4.379319 1.411363 0.000000 6.281007 5.593396 3.861392 5.132963 7.423007 2.560484 7.055600 1.518683 4.346246 2.925316 2.533600 3.840440 0.000000 2.149954 3.132272 4.338887 3.026582 1.109485 5.329064 2.237254 6.600284 4.958930 5.446539 6.998476 6.295245 7.787299 0.000000 2.151440 3.308823 4.529595 3.195211 1.104072 5.760031 2.241110 6.983133 4.863675 6.111690 7.179305 6.253912 8.312985 1.796673 0.000000 3.013040 2.128466 4.324307 2.947754 2.226746 5.193981 1.106717 6.542775 5.124430 5.129670 7.074425 6.471622 7.656103 3.056389 2.407575 0.000000 3.220345 2.147654 4.490394 3.086289 2.243323 5.103728 1.103924 6.532313 5.556202 4.688312 7.282955 6.875296 7.482299 2.426462 2.927776 1.784078 0.000000 1.019990 3.224630 2.735566 2.132280 2.196636 4.014729 3.323035 4.959162 2.751678 4.815852 4.946203 4.007310 6.360299 2.524582 2.707994 4.005753 4.093917 0.000000 2.545246 3.871726 2.179627 2.653518 3.956851 3.458578 4.543655 3.922518 1.095346 4.765653 3.425962 2.170267 5.440886 4.652266 4.268340 4.897302 5.526595 2.319741 0.000000 3.885189 2.209577 2.704160 2.607511 4.351761 2.176919 3.509758 3.462448 4.122345 1.098704 4.642888 4.913931 4.016932 4.653162 5.350652 4.216885 3.636351 4.473634 4.814935 0.000000 5.001910 3.876259 3.315751 3.832268 5.714072 2.173987 5.160102 2.835566 4.518869 1.107741 4.175723 4.869094 2.858486 5.842339 6.761167 5.957387 5.249524 5.288612 5.436432 1.806788 0.000000 5.238665 3.625324 3.321154 3.851626 5.929298 2.170246 5.058445 2.833009 4.521179 1.107457 4.174686 4.868012 2.852357 6.344751 6.856237 5.568400 5.282568 5.743889 5.425294 1.777448 1.775707 0.000000 6.161569 6.338031 3.926981 5.414568 7.579099 3.456657 7.652186 2.172036 3.427125 4.707871 1.096620 2.176869 2.719545 8.061128 8.240165 8.154799 8.370862 5.948058 4.334097 5.598442 4.918337 4.915501 0.000000 4.899337 5.827965 3.455427 4.655012 6.368300 3.956788 6.816317 3.451368 2.174660 5.474570 2.180886 1.095421 4.713755 6.951366 6.762245 7.202532 7.728471 4.518608 2.503356 5.992367 5.944642 5.938793 2.512671 0.000000 6.650140 5.603610 4.233853 5.373979 7.684165 2.889318 7.098992 2.183220 4.869457 2.899726 3.269665 4.493893 1.106951 8.120841 8.562056 7.597150 7.486449 6.883692 5.937572 3.948015 3.004414 2.408753 3.484790 5.388260 0.000000 6.460870 5.754119 4.225697 5.351590 7.510783 2.880754 7.157693 2.185779 4.873422 2.871519 3.284474 4.508402 1.106993 7.724897 8.479802 7.873521 7.445198 6.508167 5.954743 3.935422 2.386944 2.961348 3.508097 5.412386 1.773261 0.000000 7.074314 6.577772 4.636271 6.009903 8.304163 3.477890 8.031945 2.174499 4.839783 4.018920 2.617999 4.028152 1.103228 8.680326 9.151988 8.610288 8.512680 7.054098 5.913345 5.104611 3.915692 3.918423 2.334748 4.705550 1.786994 1.787002 0.000000 1.6706448 0.5081573 0.4039691 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5347 LenP2D= 18333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.110200355538 -536.159528005839 -0.049327650301 -536.254366068694 -0.094838062854 -535.877120742661 0.377245326033 -536.298934108880 -0.421813366220 -536.335735632590 -0.036801523710 -536.336032560589 -0.000296927998 -536.336098284599 -0.000065724011 -536.336113687435 -0.000015402835 -536.336150162364 -0.000036474930 -536.336150001713 0.000000160651 -536.336150351797 -0.000000350084 -536.336150413910 -0.000000062113 -536.336150432288 -0.000000018378 -536.336150433001 -0.000000000713 -536.336150433057 -0.000000000055 -536.336150433081 -0.000000000024 -536.336150433 17 5.336328732660e+02 -2.761327672443e+03 9.338979518069e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63587605e-01 3.79675648e-01 8.91748184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001075381 0.001660010 0.000471156 0.008892780 -0.005603322 -0.005764175 0.001886438 0.006588687 0.001274187 -0.004172754 0.008419438 0.006055876 0.000352010 -0.000247128 -0.000034292 -0.006252738 -0.004948827 -0.001003394 0.001560360 -0.001261498 -0.001121600 0.000188073 0.000178434 0.000369775 -0.000906476 0.000572039 0.000260189 -0.002098830 -0.001741304 -0.000310436 0.000061399 -0.002809109 -0.000105082 0.002964458 0.000500318 -0.000076273 0.000552557 0.000083242 -0.000230935 -0.000070452 -0.000165371 0.000060859 0.000173155 -0.000127315 -0.000107185 -0.000145141 -0.000060991 0.000066287 0.000224859 0.000108906 -0.000227296 -0.000162206 -0.000292357 -0.000197852 0.000217881 0.000275683 0.000111661 -0.001504311 -0.000068423 0.000671636 -0.000396677 -0.000206800 0.000235984 -0.000811123 -0.000462687 -0.000403458 0.000035449 -0.000199199 -0.000042335 0.000172860 0.000002579 0.000006439 0.000287182 -0.000211086 0.000039318 0.000085236 -0.000060237 0.000224711 -0.000058611 0.000076319 -0.000223767 0.008892780 0.002284120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -536.337339560211 -536.337384592395 -0.000045032184 -536.337384476902 0.000000115493 -536.337380572286 0.000003904616 -536.337379270961 0.000001301325 -536.337380929369 -0.000001658408 -536.337380913527 0.000000015843 -536.337380935955 -0.000000022428 -536.337380936500 -0.000000000545 -536.337380936572 -0.000000000071 -536.337380936569 0.000000000003 -536.337380937 11 5.335644180258e+02 -2.757833164427e+03 9.321648968624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 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 -14.009166 -13.966420 -9.960722 -9.933447 -9.916938 -9.915466 -9.912596 -9.909377 -9.901427 -9.900771 -9.899663 -9.888349 -9.870138 -0.892113 -0.778931 -0.772193 -0.708831 -0.696854 -0.663212 -0.624417 -0.601858 -0.560242 -0.550047 -0.513008 -0.505095 -0.469503 -0.431761 -0.426390 -0.417781 -0.387065 -0.379986 -0.372329 -0.356448 -0.353368 -0.343575 -0.338845 -0.336827 -0.336125 -0.325552 -0.316504 -0.293042 -0.290894 -0.285050 -0.214721 -0.208524 -0.200912 -0.173235 -0.052245 -0.031102 0.020704 0.064308 0.090557 0.092071 0.100331 0.105445 0.112394 0.114573 0.130709 0.140614 0.146081 0.151160 0.152427 0.155965 0.160919 0.178541 0.186634 0.195502 0.212062 0.213053 0.220984 0.228232 0.237155 0.245451 0.247002 0.251909 0.264839 0.273299 0.285736 0.297064 0.301166 0.305735 0.318297 0.335579 0.344755 0.353268 0.361250 0.363719 0.367503 0.377815 0.383440 0.391913 0.397681 0.400377 0.406479 0.420718 0.427556 0.436124 0.449142 0.457622 0.477950 0.489670 0.518906 0.523573 0.535763 0.550459 0.567897 0.587039 0.604181 0.611967 0.634695 0.655994 0.677436 0.721012 0.732117 0.754086 0.780709 0.847088 0.867388 0.878493 0.890724 0.932979 0.943443 0.954033 0.959816 0.979641 1.012833 1.019177 1.024972 1.065972 1.070864 1.095530 1.136228 1.167297 1.176382 1.179286 1.191041 1.215773 1.233566 1.273224 1.298697 1.314447 1.356377 1.401679 1.466223 1.564350 22.307807 22.525508 22.546823 22.579806 22.616116 22.622031 22.648992 22.672286 22.699295 22.725083 22.810965 31.483694 31.591910 22.046470 22.047174 15.954405 15.959091 15.957846 15.954099 15.955269 15.955428 15.954333 15.955436 15.954910 15.955858 15.955078 1.758087 1.499088 2.008722 1.511694 1.523629 1.569998 1.516651 1.456876 1.508410 1.494847 1.485328 1.555507 1.328447 1.113473 1.025863 1.244386 1.482262 0.913587 1.413852 1.414991 1.284438 1.023405 1.224589 1.200125 1.157031 1.192920 1.127816 1.354263 1.380718 1.349461 1.266048 1.189740 1.887738 1.712820 1.554316 1.407152 1.782997 1.386954 1.126857 1.266888 1.447952 1.191779 1.184407 1.291817 1.036223 1.143700 1.225894 1.073277 1.071538 1.257408 1.517966 1.264344 1.169609 1.407206 1.252590 0.952473 1.041574 1.474506 1.166748 1.152008 1.287787 1.592851 1.586637 1.283724 1.505787 1.725120 1.528785 1.477057 1.498588 1.632521 1.533022 1.685443 1.787389 1.522556 2.312112 1.871915 1.832002 1.488651 2.630541 2.145204 1.797338 1.759348 2.347256 1.932829 2.296096 1.828488 2.318889 2.318534 1.889769 2.009316 2.189146 1.921087 1.795293 2.000716 2.148675 2.316616 3.201291 2.190082 2.623033 2.194631 2.292083 2.431902 2.431079 2.371357 2.718525 3.004226 2.809942 2.918949 3.003347 3.051314 2.891284 2.708890 2.974272 2.842877 2.565523 2.517710 2.714360 2.744494 2.740070 2.685910 2.763320 2.617018 2.704347 3.011488 2.678093 2.749783 2.841567 2.835579 3.766093 2.785136 2.915310 4.007712 57.413143 57.410593 57.409651 57.412011 57.380967 57.399667 57.395808 57.400169 57.389994 57.395469 57.384320 80.072566 80.069939 5.335644180258D+02 PT1294.500S 2018-04-27T12:54:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.448085 -0.135121 0.237877 0.134808 -0.389543 0.141006 -0.483963 0.337224 -0.415580 -0.852188 -0.421934 -0.241985 -0.835547 0.219426 0.225501 0.229458 0.226241 0.300233 0.251099 0.317536 0.225703 0.224887 0.231188 0.226689 0.236270 0.233456 0.225343 0.00000 -9.91547 -9.91260 -9.90938 -9.90143 -9.90077 -9.89966 -9.88835 -9.87014 -0.89211 -0.77893 -0.77219 -0.70883 -0.69685 -0.66321 -0.62442 -0.60186 -0.56024 -0.55005 -0.51301 -0.50509 -0.46950 -0.43176 -0.42639 -0.41778 -0.38707 -0.37999 -0.37233 -0.35645 -0.35337 -0.34358 -0.33885 -0.33683 -0.33612 -0.32555 -0.31650 -0.29304 -0.29089 -0.28505 -0.21472 -0.20852 -0.20091 -0.17323 -0.05225 -0.03110 0.02070 0.06431 0.09056 0.09207 0.10033 0.10544 0.11239 0.11457 0.13071 0.14061 0.14608 0.15116 0.15243 0.15596 0.16092 0.17854 0.18663 0.19550 0.21206 0.21305 0.22098 0.22823 0.23716 0.24545 0.24700 0.25191 0.26484 0.27330 0.28574 0.29706 0.30117 0.30573 0.31830 0.33558 0.34475 0.35327 0.36125 0.36372 0.36750 0.37781 0.38344 0.39191 0.39768 0.40038 0.40648 0.42072 0.42756 0.43612 0.44914 0.45762 0.47795 0.48967 0.51891 0.52357 0.53576 0.55046 0.56790 0.58704 0.60418 0.61197 0.63469 0.65599 0.67744 0.72101 0.73212 0.75409 0.78071 0.84709 0.86739 0.87849 0.89072 0.93298 0.94344 0.95403 0.95982 0.97964 1.01283 1.01918 1.02497 1.06597 1.07086 1.09553 1.13623 1.16730 1.17638 1.17929 1.19104 1.21577 1.23357 1.27322 1.29870 1.31445 1.35638 1.40168 1.46622 1.56435 22.30781 22.52551 22.54682 22.57981 22.61612 22.62203 22.64899 22.67229 22.69929 22.72508 22.81097 31.48369 31.59191 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 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 -14.00917 -13.96642 -9.96072 -9.93345 -9.91694 -9.91547 -9.91260 -9.90938 -9.90143 -9.90077 -9.89966 -9.88835 -9.87014 -0.89211 -0.77893 -0.77219 -0.70883 -0.69685 -0.66321 -0.62442 -0.60186 -0.56024 -0.55005 -0.51301 -0.50509 -0.46950 -0.43176 -0.42639 -0.41778 -0.38707 -0.37999 -0.37233 -0.35645 -0.35337 -0.34358 -0.33885 -0.33683 -0.33612 -0.32555 -0.31650 -0.29304 -0.29089 -0.28505 -0.21472 -0.20852 -0.20091 -0.17323 -0.05225 -0.03110 0.02070 0.06431 0.09056 0.09207 0.10033 0.10544 0.11239 0.11457 0.13071 0.14061 0.14608 0.15116 0.15243 0.15596 0.16092 0.17854 0.18663 0.19550 0.21206 0.21305 0.22098 0.22823 0.23716 0.24545 0.24700 0.25191 0.26484 0.27330 0.28574 0.29706 0.30117 0.30573 0.31830 0.33558 0.34475 0.35327 0.36125 0.36372 0.36750 0.37781 0.38344 0.39191 0.39768 0.40038 0.40648 0.42072 0.42756 0.43612 0.44914 0.45762 0.47795 0.48967 0.51891 0.52357 0.53576 0.55046 0.56790 0.58704 0.60418 0.61197 0.63469 0.65599 0.67744 0.72101 0.73212 0.75409 0.78071 0.84709 0.86739 0.87849 0.89072 0.93298 0.94344 0.95403 0.95982 0.97964 1.01283 1.01918 1.02497 1.06597 1.07086 1.09553 1.13623 1.16730 1.17638 1.17929 1.19104 1.21577 1.23357 1.27322 1.29870 1.31445 1.35638 1.40168 1.46622 1.56435 22.30781 22.52551 22.54682 22.57981 22.61612 22.62203 22.64899 22.67229 22.69929 22.72508 22.81097 31.48369 31.59191 0.59304 0.00008 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08409 0.02367 0.08456 -0.00169 0.00779 0.01961 0.01726 -0.00629 0.03000 0.00893 0.01367 -0.00795 0.01311 0.00842 -0.00356 0.00836 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0.43213 -0.10991 -0.10301 0.54225 0.02370 0.48010 -0.08681 -0.27151 0.04789 -0.22868 0.30644 -0.13694 -0.71419 -0.90121 -0.41092 0.00131 0.03719 0.23100 0.16821 -0.65966 0.51531 1.01114 0.09328 0.07270 0.96165 -1.17456 -1.62261 0.60203 0.46000 0.51199 -0.92810 -0.10094 0.35366 -1.17804 -0.00659 0.32668 0.02007 1.05195 -0.01378 0.21608 -0.04277 0.00632 -0.00826 -0.04849 0.00343 0.07979 -0.09428 0.08297 -0.02409 0.01942 0.03044 0.00491 0.01360 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 15 H 1S 2S 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 27 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|15 H 1S|2S|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|27 H 1S|2S 1.15920 0.83114 0.82330 0.73652 0.92479 1.11285 1.05681 0.12107 0.37592 0.29774 1.15986 0.83024 0.88534 0.79203 0.89413 0.99808 0.99243 0.01174 0.27373 0.29381 1.17433 0.81386 0.75120 0.46665 0.88719 0.92058 0.80032 -0.07863 -0.17892 0.22615 1.17449 0.81381 0.78007 0.34521 0.91150 0.80715 0.81343 -0.05141 0.15166 0.13668 1.17436 0.81426 0.73409 0.62253 0.80017 0.90280 0.91888 0.08587 0.17161 0.17125 1.17442 0.81380 0.75323 0.45771 0.90810 0.90135 0.75454 -0.06735 -0.04817 0.20055 1.17436 0.81419 0.73719 0.64481 0.81808 0.91005 0.89882 0.11007 0.20453 0.16949 1.17441 0.81393 0.75575 0.40252 0.90467 0.90519 0.76471 -0.19068 -0.09094 0.20225 1.17437 0.81402 0.74988 0.55776 0.93285 0.91632 0.76669 0.12394 0.11375 0.26063 1.17416 0.81427 0.72008 0.74546 0.97019 0.86228 0.90909 0.26334 0.16429 0.19958 1.17441 0.81405 0.75444 0.53901 0.93369 0.91144 0.76356 0.21015 0.08297 0.25046 1.17439 0.81414 0.75311 0.52425 0.91671 0.93107 0.76486 -0.02008 0.13790 0.24610 1.17419 0.81429 0.72252 0.73756 0.89908 0.90976 0.92169 0.20050 0.20136 0.23186 0.51546 0.26679 0.51599 0.25685 0.51361 0.25702 0.51491 0.25837 0.49525 0.20777 0.51643 0.23028 0.50295 0.19339 0.50876 0.28216 0.50749 0.27083 0.51709 0.25053 0.51643 0.25675 0.50770 0.26274 0.50807 0.26633 0.51240 0.26178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.439348 -0.131390 0.217272 0.117407 -0.395835 0.151832 -0.481589 0.358188 -0.410218 -0.822733 -0.434174 -0.242451 -0.812820 0.217758 0.227157 0.229363 0.226719 0.296971 0.253286 0.303661 0.209082 0.221690 0.232378 0.226813 0.229563 0.225601 0.225817 0.00000 1.98739971e-01 3.79789686e-01 8.68973442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5051 0.9653 2.2087 2.4628 -63.5320 -74.4827 -80.1141 3.4082 3.9080 1.0225 9.1776 -1.7731 -7.4045 3.4082 3.9080 1.0225 16.8835 35.3177 -10.3693 -10.0577 10.5348 2.3000 6.5049 10.5787 3.0353 -2.7601 -2483.1303 -818.7894 -204.1984 -72.6587 19.4264 -65.8531 -78.9610 46.1246 -86.4361 -575.9671 -491.2720 -173.9086 -22.6497 13.4451 0.3774 0 -536.3373809 7.186E-9 6.294E-5 6.8233296,-1.3182534,-5.5050761,2.5339268,2.9055084,0.7601917 C01 [X(C11H14N2)] 0.19874 0.3797897 0.8689734 @ -0.000040799 -0.000259465 -0.000067602 0.000031643 -0.000111308 -0.000082968 0.000093817 0.000073693 -0.000080989 -0.000018190 0.000240046 0.000232342 -0.000035399 0.000023200 0.000119438 -0.000076932 -0.000073303 0.000050873 -0.000047176 0.000050766 -0.000088512 0.000077673 0.000015016 0.000017271 0.000012709 -0.000068196 0.000023758 0.000041170 0.000049886 -0.000123757 -0.000000271 0.000052823 0.000002837 -0.000039214 -0.000006660 -0.000007512 -0.000027862 -0.000023214 0.000016283 0.000007579 0.000039081 -0.000019887 0.000017612 0.000001678 -0.000025911 0.000031194 -0.000014025 0.000033088 0.000003672 -0.000035508 0.000019734 -0.000004231 0.000017143 -0.000034819 -0.000006400 0.000007041 -0.000016377 -0.000014096 0.000002673 0.000028128 -0.000003779 -0.000020363 0.000029645 0.000011154 0.000001952 0.000028639 0.000006620 0.000013245 -0.000002277 -0.000014418 -0.000000893 -0.000000550 0.000001346 -0.000002403 -0.000010082 -0.000004069 0.000024818 -0.000008806 -0.000003350 0.000002274 -0.000031987 160.1311 AuxInfo=1/0/N:13,10,12,11,9,5,7,8,6,3,4,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s2s5;s6;s3;s6;s8;s9s11;s8;s5;s5;s7;s7;s1;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000293441 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:13,10,12,11,9,5,7,8,6,3,4,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s2s5;s6;s3;s6;s8;s9s11;s8;s5;s5;s7;s7;s1;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18393.inp" -scrdir="/scratch/" chk=000293441-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293441 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000391 0.000088 0.152233 0.033288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.238616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.7665170374 158 368 158 47 47 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:13,10,12,11,9,5,7,8,6,3,4,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s2s5;s6;s3;s6;s8;s9s11;s8;s5;s5;s7;s7;s1;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305905 0.000000 2.497882 2.515151 0.000000 1.413607 1.324101 1.490451 0.000000 1.482294 2.468893 3.762139 2.360216 0.000000 3.776492 3.140106 1.430714 2.573205 4.880573 0.000000 2.355245 1.501983 3.733857 2.271761 1.572949 4.563255 0.000000 4.915650 4.541719 2.461922 3.858447 6.159878 1.431891 5.957467 0.000000 2.880042 3.678449 1.424779 2.480463 4.332116 2.471925 4.663493 2.827814 0.000000 4.389438 3.044255 2.590099 3.076414 5.126747 1.518610 4.451550 2.536459 3.885085 0.000000 5.097793 5.255890 2.830381 4.318101 6.499086 2.468566 6.557109 1.415263 2.431992 3.843653 0.000000 4.260994 4.916486 2.463121 3.790601 5.724639 2.861464 6.019846 2.459176 1.406111 4.379319 1.411362 0.000000 6.281007 5.593396 3.861392 5.132963 7.423006 2.560484 7.055601 1.518683 4.346246 2.925316 2.533601 3.840440 0.000000 2.149954 3.132272 4.338887 3.026582 1.109485 5.329064 2.237254 6.600284 4.958930 5.446539 6.998475 6.295245 7.787299 0.000000 2.151441 3.308823 4.529595 3.195211 1.104073 5.760031 2.241110 6.983133 4.863675 6.111690 7.179304 6.253912 8.312985 1.796674 0.000000 3.013040 2.128466 4.324307 2.947754 2.226747 5.193981 1.106717 6.542775 5.124430 5.129670 7.074424 6.471621 7.656103 3.056389 2.407575 0.000000 3.220344 2.147653 4.490394 3.086289 2.243322 5.103728 1.103924 6.532313 5.556201 4.688312 7.282955 6.875295 7.482299 2.426462 2.927776 1.784078 0.000000 1.019990 3.224630 2.735566 2.132280 2.196636 4.014729 3.323035 4.959161 2.751678 4.815852 4.946202 4.007309 6.360300 2.524582 2.707994 4.005753 4.093917 0.000000 2.545246 3.871726 2.179628 2.653518 3.956851 3.458578 4.543655 3.922518 1.095346 4.765653 3.425961 2.170267 5.440886 4.652266 4.268340 4.897302 5.526595 2.319741 0.000000 3.885189 2.209577 2.704161 2.607511 4.351761 2.176920 3.509759 3.462448 4.122345 1.098704 4.642888 4.913931 4.016932 4.653163 5.350653 4.216885 3.636352 4.473634 4.814936 0.000000 5.001910 3.876259 3.315751 3.832267 5.714072 2.173988 5.160102 2.835566 4.518869 1.107741 4.175723 4.869094 2.858486 5.842339 6.761167 5.957387 5.249524 5.288612 5.436432 1.806787 0.000000 5.238665 3.625323 3.321155 3.851626 5.929298 2.170247 5.058445 2.833010 4.521179 1.107457 4.174687 4.868012 2.852357 6.344751 6.856237 5.568400 5.282568 5.743889 5.425295 1.777447 1.775707 0.000000 6.161568 6.338031 3.926981 5.414567 7.579098 3.456656 7.652185 2.172036 3.427124 4.707870 1.096620 2.176868 2.719545 8.061127 8.240164 8.154798 8.370861 5.948057 4.334096 5.598442 4.918337 4.915501 0.000000 4.899336 5.827965 3.455426 4.655012 6.368299 3.956787 6.816317 3.451368 2.174660 5.474569 2.180885 1.095421 4.713755 6.951365 6.762245 7.202531 7.728470 4.518608 2.503356 5.992366 5.944642 5.938793 2.512670 0.000000 6.650139 5.603610 4.233853 5.373978 7.684165 2.889318 7.098992 2.183220 4.869457 2.899726 3.269666 4.493893 1.106951 8.120841 8.562055 7.597150 7.486449 6.883692 5.937572 3.948015 3.004413 2.408753 3.484790 5.388259 0.000000 6.460869 5.754119 4.225696 5.351589 7.510783 2.880754 7.157692 2.185778 4.873421 2.871519 3.284474 4.508401 1.106993 7.724896 8.479802 7.873520 7.445198 6.508166 5.954742 3.935422 2.386943 2.961348 3.508097 5.412386 1.773261 0.000000 7.074314 6.577772 4.636271 6.009902 8.304162 3.477890 8.031945 2.174499 4.839782 4.018919 2.618000 4.028151 1.103227 8.680325 9.151987 8.610288 8.512679 7.054098 5.913345 5.104610 3.915692 3.918423 2.334748 4.705550 1.786994 1.787002 0.000000 C11H14N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:13,10,12,11,9,5,7,8,6,3,4,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:27NN2C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s2s5;s6;s3;s6;s8;s9s11;s8;s5;s5;s7;s7;s1;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6706451 0.5081573 0.4039691 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= 5671 NPrTT= 28756 LenC2= 5347 LenP2D= 18333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.111839810058 -536.159364917868 -0.047525107810 -536.253069982541 -0.093705064673 -535.887337776502 0.365732206039 -536.302228539193 -0.414890762691 -536.336667990884 -0.034439451691 -536.337135638871 -0.000467647987 -536.337203289218 -0.000067650347 -536.337220497441 -0.000017208223 -536.337397326908 -0.000176829467 -536.337397086971 0.000000239937 -536.337397519013 -0.000000432042 -536.337397615583 -0.000000096570 -536.337397642978 -0.000000027395 -536.337397643941 -0.000000000962 -536.337397644061 -0.000000000120 -536.337397644081 -0.000000000020 -536.337397644 17 5.335642173106e+02 -2.757832829728e+03 9.321646977364e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 3.03D+02 1.01D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 1.15D+02 2.47D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 3.35D-01 6.04D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 8.44D-05 8.49D-04. 47 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 7.39D-09 9.40D-06. 3 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 7.87D-13 6.16D-08. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 5.86D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.864 -4.090 141.285 -1.614 1.669 75.940 296.012 -16.316 295.572 -8.412 13.345 128.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1095.200S 2018-04-27T12:59:10.000+02:00 -14.00916 -13.96642 -9.96072 -9.93345 -9.91694 -9.91547 -9.91260 -9.90938 -9.90144 -9.90078 -9.89967 -9.88835 -9.87015 -0.89211 -0.77894 -0.77219 -0.70883 -0.69686 -0.66321 -0.62442 -0.60186 -0.56024 -0.55005 -0.51301 -0.50510 -0.46950 -0.43177 -0.42639 -0.41779 -0.38707 -0.37999 -0.37233 -0.35645 -0.35337 -0.34358 -0.33884 -0.33683 -0.33613 -0.32556 -0.31651 -0.29305 -0.29090 -0.28505 -0.21472 -0.20852 -0.20091 -0.17323 -0.05225 -0.03111 0.02070 0.06430 0.09054 0.09206 0.10033 0.10544 0.11238 0.11456 0.13070 0.14061 0.14608 0.15115 0.15241 0.15596 0.16092 0.17854 0.18662 0.19551 0.21205 0.21305 0.22097 0.22821 0.23714 0.24542 0.24698 0.25191 0.26484 0.27329 0.28572 0.29705 0.30110 0.30563 0.31830 0.33555 0.34474 0.35330 0.36121 0.36371 0.36751 0.37784 0.38343 0.39186 0.39767 0.40037 0.40643 0.42072 0.42754 0.43613 0.44913 0.45762 0.47793 0.48968 0.51888 0.52361 0.53579 0.55045 0.56789 0.58704 0.60418 0.61196 0.63470 0.65605 0.67743 0.72100 0.73214 0.75407 0.78074 0.84709 0.86739 0.87848 0.89072 0.93297 0.94344 0.95403 0.95982 0.97964 1.01281 1.01915 1.02496 1.06597 1.07083 1.09551 1.13622 1.16722 1.17635 1.17928 1.19103 1.21572 1.23356 1.27323 1.29870 1.31445 1.35641 1.40167 1.46622 1.56438 22.30780 22.52550 22.54682 22.57980 22.61611 22.62202 22.64899 22.67228 22.69929 22.72507 22.81096 31.48370 31.59191 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.439440 -0.131424 0.217070 0.117586 -0.395809 0.151856 -0.481733 0.358233 -0.410252 -0.822795 -0.434097 -0.242430 -0.812822 0.217757 0.227175 0.229390 0.226772 0.296973 0.253295 0.303675 0.209106 0.221728 0.232387 0.226821 0.229568 0.225595 0.225815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.142468 -0.131424 0.217070 0.117586 0.049124 0.151856 -0.025571 0.358233 -0.156957 -0.088286 -0.201710 -0.015608 -0.131845 0.00000 2.11234180e-01 5.78831885e-01 7.47755388e-01 1.80864053e+02 -4.09015446e+00 1.41284699e+02 -1.61414913e+00 1.66876196e+00 7.59397687e+01 -10.1028 -0.0003 -0.0003 0.0005 4.7470 8.2663 51.3438 55.0248 81.7259 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.4264 55.0081 81.6761 130.9176 142.9844 167.5609 180.8806 247.7051 286.6678 310.7930 334.1931 357.1662 441.3408 466.0408 509.0722 512.9914 542.8055 604.2664 672.6650 724.8158 739.6797 780.2281 798.5681 820.4951 835.6565 895.3874 916.5764 942.2164 948.2451 979.4168 994.5231 1016.8629 1028.8199 1054.5805 1059.2920 1080.8301 1093.5477 1150.0204 1166.2865 1183.0794 1206.4375 1210.0733 1255.8699 1265.8458 1275.1988 1314.7767 1368.1939 1392.0618 1404.5713 1408.8869 1438.5170 1449.6466 1460.6366 1468.0583 1470.9443 1483.0910 1493.8797 1501.4489 1571.4942 1596.8540 1603.6267 2961.3876 2966.1520 2971.3452 2994.8968 3035.3499 3037.6989 3044.9670 3060.0739 3084.2911 3111.3830 3120.2474 3135.8003 3158.0375 3569.6545 1.1992 3.3599 2.2700 2.9128 2.5368 2.3757 1.2854 2.6003 3.6562 4.6575 2.7919 3.8941 1.5112 2.1276 3.8390 3.5504 3.8500 5.2772 4.5710 3.3563 2.3579 5.2517 1.6096 4.1173 1.4634 4.3860 1.3634 3.8652 3.3620 1.3560 1.4263 2.4654 1.4466 1.6552 2.4639 1.6892 2.0806 2.0180 1.1381 1.6404 1.8542 1.2596 1.5964 1.5401 1.6607 1.6791 5.3748 1.2326 1.2371 1.9020 1.7458 1.9786 1.2486 1.1243 1.1823 1.3004 1.0658 1.1282 6.4283 6.5382 6.0653 1.0656 1.0394 1.0378 1.0654 1.0960 1.0954 1.0966 1.1041 1.0984 1.0973 1.0866 1.0906 1.0993 1.0789 0.0018 0.0060 0.0089 0.0294 0.0306 0.0393 0.0248 0.0940 0.1770 0.2651 0.1837 0.2927 0.1734 0.2723 0.5862 0.5505 0.6683 1.1353 1.2186 1.0389 0.7601 1.8836 0.6048 1.6331 0.6021 2.0718 0.6749 2.0217 1.7811 0.7664 0.8312 1.5019 0.9022 1.0846 1.6289 1.1626 1.4659 1.5725 0.9121 1.3528 1.5901 1.0867 1.4835 1.4540 1.5911 1.7101 5.9280 1.4073 1.4380 2.2244 2.1285 2.4498 1.5695 1.4277 1.5072 1.6853 1.4013 1.4986 9.3534 9.8229 9.1898 5.5059 5.3879 5.3986 5.6301 5.9492 5.9556 5.9906 6.0914 6.1561 6.2587 6.2328 6.3185 6.4594 8.1001 0.7730 4.3165 0.8205 0.6264 2.7215 2.1865 4.4550 7.1451 5.1544 0.7324 1.3057 16.0931 100.5998 20.1890 2.1249 3.8507 3.8326 3.7252 4.2164 2.3006 21.9166 1.3067 42.4264 1.0934 0.8757 2.0348 2.9826 25.5219 3.4187 0.3529 9.4116 18.3185 11.6292 0.8536 29.2393 0.9561 14.0081 4.7582 5.3397 1.3218 1.9781 1.4860 6.8235 6.3895 76.3760 14.1781 0.0403 8.1810 53.6455 38.7274 5.1535 49.6869 11.7969 7.0401 9.0055 30.4350 19.0713 9.9162 65.3014 0.5570 14.8504 88.0959 51.1095 23.5750 60.2905 31.8919 43.6197 10.9915 49.2061 23.5227 3.6969 6.4747 18.9387 26.6434 12.5715 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.00 0.05 0.00 0.00 -0.03 0.02 0.00 0.04 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.06 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.05 -0.05 0.00 0.06 0.00 0.00 0.08 0.05 0.01 0.05 0.00 0.00 0.05 -0.04 0.00 -0.01 0.00 -0.01 -0.05 -0.03 -0.04 -0.53 0.45 0.09 0.18 -0.43 -0.06 0.24 0.00 0.01 0.06 0.00 0.00 -0.01 -0.16 0.14 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