Gaussian 09 GINC-KIMIK2073 CBGUSER 000224133 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,12,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1/rA:26NN1CC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s6;s7;s2s3;s8;s9;s10s13;s11s14;s8;s9;s10;s11;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9344.inp" -scrdir="/scratch/" chk=000224133.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 000224133 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 3 21 22 12 4 5 12 6 8 7 9 7 10 11 13 17 14 18 15 19 16 20 15 23 16 24 25 26 1.4847 1.0169 1.0175 1.1535 1.5397 1.5351 1.4744 1.4254 1.3817 1.4259 1.3817 1.4721 1.3868 1.3863 1.4091 1.0884 1.4094 1.0903 1.4078 1.0875 1.4084 1.0872 1.3939 1.0895 1.3937 1.0896 1.0901 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 21 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 13 5 5 14 6 6 15 7 7 16 8 8 15 9 9 16 10 10 13 11 11 14 1 1 1 3 3 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 21 22 22 4 5 12 5 12 12 6 8 8 7 9 9 7 10 10 6 11 11 13 17 17 14 18 18 15 19 19 16 20 20 15 23 23 16 24 24 13 25 25 14 26 26 111.4349 110.9872 108.0509 114.7281 110.6142 108.0054 102.0804 110.2617 111.1105 110.0909 128.8729 121.0356 110.2252 128.5207 121.2528 108.8084 120.4595 130.7319 108.7866 120.3284 130.8849 118.3062 121.4749 120.2153 118.138 121.0095 120.8524 118.3816 121.1446 120.4734 118.3816 121.1755 120.4427 120.8197 119.2281 119.9515 120.85 119.1684 119.9815 120.9955 119.1824 119.8217 121.0488 119.1369 119.8142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 2 2 12 12 3 3 17 17 -1 -2 180.1122 estimate D2E/DX2|estimate D2E/DX2 180.1722 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 21 21 21 22 22 22 1 1 5 5 12 12 1 1 4 4 12 12 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 8 8 23 23 9 9 24 24 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 5 12 4 5 12 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 13 17 13 17 6 11 6 11 14 18 14 18 5 11 5 11 15 19 15 19 16 20 16 20 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 10 25 10 25 11 26 11 26 50.149 164.9464 -73.2586 -70.3248 44.4726 166.2677 118.7379 -60.9802 -0.9294 179.3525 -119.0694 61.2125 -121.8182 57.7596 0.6992 -179.723 118.2323 -62.19 0.838 -179.2747 -179.418 0.4692 179.1902 -1.4972 -0.5009 178.8117 -0.2435 179.8267 -179.8571 0.2131 -179.7084 0.2148 -0.1718 179.7513 -0.3717 179.5481 179.7565 -0.3236 -0.1314 -179.9071 179.7278 -0.048 -0.0977 179.767 179.9902 -0.1451 0.215 179.8979 -179.1066 0.5763 0.0237 -179.8449 -179.8996 0.2318 -0.1528 -179.9162 179.6245 -0.1388 -0.0489 179.8796 -179.9146 0.0139 0.1138 179.8757 -179.5668 0.1951 0.0879 -179.8401 179.9555 0.0275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 155 156 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= 35346 LenC2= 6374 LenP2D= 22112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00639 0.01196 0.01414 0.01575 0.01704 0.01812 0.02033 0.02037 0.02074 0.02078 0.02081 0.02083 0.02132 0.02138 0.02160 0.02169 0.02186 0.02227 0.02296 0.05047 0.06445 0.07061 0.08455 0.10104 0.13770 0.15029 0.15904 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16057 0.16081 0.21986 0.22000 0.22398 0.22595 0.22948 0.24371 0.24507 0.24976 0.27198 0.28501 0.32375 0.34479 0.34782 0.34798 0.34813 0.34860 0.34872 0.35015 0.35115 0.35155 0.35369 0.36502 0.38336 0.40569 0.41509 0.41553 0.43430 0.44170 0.44788 0.45272 0.45677 0.46915 0.47076 0.48148 0.49087 1.27815 RFO step: Lambda=-2.64508084D-07. 1 2 0.00113339 0.00000091 0.00000094 0.00000061 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 D65 D66 D67 D68 D69 D70 2.79884 1.93755 1.93690 2.25405 2.94202 2.91968 2.81392 2.69063 2.65076 2.68832 2.64841 2.79474 2.66625 2.66668 2.68039 2.07164 2.68008 2.06847 2.67547 2.07038 2.67538 2.07013 2.67785 2.07005 2.67835 2.06985 2.07043 2.07064 1.99346 1.96687 1.97474 2.03639 1.92582 1.88006 1.76839 1.91321 1.93883 1.92534 2.24127 2.11639 1.93087 2.22816 2.12393 1.89851 2.09746 2.28720 1.90137 2.09332 2.28845 2.06931 2.11464 2.09915 2.06460 2.10256 2.11603 2.07242 2.11222 2.09854 2.07200 2.11210 2.09909 2.10238 2.09184 2.08894 2.10270 2.09161 2.08887 2.10837 2.08947 2.08533 2.10980 2.08835 2.08504 3.12664 3.14306 1.15220 -3.12611 -1.00697 -1.13308 0.87180 2.99094 2.06902 -1.05226 -0.02229 3.13961 -2.07210 1.08980 -2.15287 0.96593 0.01538 3.13418 2.04646 -1.11793 0.02149 -3.11510 -3.13873 0.00788 3.10921 -0.04649 -0.01009 3.11739 -0.00372 3.12894 -3.12410 0.00855 -3.12292 0.01623 -0.00639 3.13275 -0.01116 3.14071 3.12469 -0.00662 -0.00106 -3.13857 -3.13636 0.00931 -0.00376 3.13799 3.12661 -0.01482 0.00573 3.13983 -3.12188 0.01221 -0.00032 -3.13911 -3.13945 0.00495 -0.00322 -3.13993 3.13433 -0.00238 -0.00283 3.13971 3.13860 -0.00204 0.00089 3.13761 -3.13322 0.00350 0.00495 -3.13759 -3.13944 0.00120 0.00000 0.00005 0.00004 0.00018 0.00000 0.00001 0.00009 0.00001 -0.00005 0.00001 -0.00004 -0.00001 -0.00004 -0.00005 0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00005 0.00003 0.00002 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00006 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00004 -0.00002 -0.00003 0.00004 0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00056 -0.00001 0.00001 -0.00017 0.00008 -0.00010 0.00001 0.00008 -0.00024 0.00009 -0.00023 -0.00010 -0.00027 -0.00029 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00000 0.00005 0.00000 -0.00021 -0.00002 -0.00023 -0.00001 -0.00003 -0.00003 -0.00009 -0.00004 -0.00013 0.00042 0.00049 0.00014 -0.00005 -0.00041 -0.00066 0.00000 0.00002 -0.00002 0.00007 0.00002 -0.00008 0.00000 0.00008 -0.00009 -0.00003 0.00010 -0.00007 -0.00004 0.00016 -0.00011 0.00001 0.00011 -0.00011 -0.00008 0.00010 -0.00002 -0.00005 0.00009 -0.00004 0.00005 -0.00022 0.00017 0.00004 -0.00020 0.00016 0.00002 -0.00017 0.00015 -0.00001 -0.00014 0.00015 0.00036 0.00073 0.00087 0.00143 0.00101 0.00119 0.00175 0.00132 0.00086 0.00087 0.00008 0.00008 0.00102 0.00103 -0.00089 -0.00060 -0.00018 0.00010 -0.00096 -0.00067 0.00005 -0.00010 0.00004 -0.00011 0.00012 0.00048 0.00013 0.00049 0.00023 0.00034 -0.00004 0.00007 -0.00036 -0.00051 -0.00004 -0.00019 -0.00017 -0.00030 0.00000 -0.00013 -0.00001 0.00012 -0.00020 -0.00007 -0.00001 -0.00010 0.00013 0.00004 -0.00004 0.00005 -0.00040 -0.00031 -0.00005 -0.00001 0.00010 0.00015 0.00009 0.00020 -0.00003 0.00007 -0.00008 -0.00010 0.00001 -0.00001 -0.00007 -0.00018 -0.00016 -0.00027 0.00011 0.00013 0.00007 0.00009 0.00024 0.00013 0.00010 0.00024 0.00005 0.00017 0.00037 0.00000 0.00005 -0.00001 0.00005 0.00009 0.00009 0.00006 0.00018 -0.00001 0.00015 -0.00003 0.00010 0.00000 0.00010 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00023 -0.00034 0.00045 0.00031 0.00020 0.00000 -0.00054 -0.00048 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00010 0.00006 -0.00002 -0.00004 0.00005 0.00007 0.00012 -0.00018 0.00004 0.00009 -0.00013 0.00013 0.00006 -0.00018 0.00008 0.00008 -0.00016 -0.00006 -0.00005 0.00011 -0.00003 -0.00011 0.00014 -0.00005 -0.00004 0.00009 -0.00005 -0.00007 0.00013 -0.00006 0.00021 -0.00051 -0.00001 -0.00028 0.00020 0.00070 0.00042 0.00041 0.00064 -0.00020 0.00004 0.00057 0.00081 -0.00059 -0.00068 0.00008 -0.00001 -0.00073 -0.00083 0.00024 0.00009 0.00002 -0.00013 -0.00032 -0.00001 -0.00006 0.00024 0.00005 -0.00002 0.00014 0.00006 0.00025 0.00001 0.00015 -0.00009 -0.00018 -0.00010 -0.00001 0.00007 0.00015 0.00004 -0.00004 -0.00015 -0.00019 0.00010 -0.00028 0.00001 0.00022 0.00024 -0.00008 -0.00007 -0.00024 -0.00032 0.00000 -0.00007 0.00001 -0.00020 0.00012 -0.00009 0.00010 0.00024 -0.00019 -0.00005 -0.00020 0.00001 -0.00022 0.00000 0.00012 -0.00002 0.00019 0.00006 -0.00031 0.00011 0.00012 0.00007 0.00013 0.00007 0.00038 0.00008 -0.00020 0.00009 -0.00018 -0.00001 -0.00018 -0.00023 0.00016 0.00000 0.00015 0.00000 0.00013 -0.00001 0.00015 0.00000 -0.00023 0.00000 -0.00024 0.00000 -0.00001 -0.00001 -0.00009 -0.00028 -0.00046 0.00087 0.00079 0.00034 -0.00005 -0.00095 -0.00114 -0.00001 0.00002 -0.00001 0.00006 0.00004 -0.00009 0.00005 -0.00002 -0.00003 -0.00005 0.00006 -0.00001 0.00002 0.00028 -0.00029 0.00005 0.00020 -0.00025 0.00004 0.00016 -0.00020 0.00003 0.00017 -0.00020 -0.00001 -0.00027 0.00028 0.00001 -0.00031 0.00030 -0.00003 -0.00021 0.00024 -0.00006 -0.00022 0.00028 0.00029 0.00094 0.00036 0.00143 0.00072 0.00138 0.00245 0.00174 0.00128 0.00152 -0.00012 0.00012 0.00160 0.00184 -0.00148 -0.00129 -0.00010 0.00010 -0.00170 -0.00150 0.00029 -0.00001 0.00007 -0.00023 -0.00020 0.00047 0.00007 0.00073 0.00028 0.00032 0.00009 0.00013 -0.00011 -0.00050 0.00011 -0.00029 -0.00035 -0.00040 -0.00001 -0.00006 0.00014 0.00017 -0.00024 -0.00021 -0.00020 0.00000 -0.00015 0.00005 0.00018 0.00029 -0.00048 -0.00037 -0.00029 -0.00032 0.00011 0.00008 0.00011 0.00000 0.00009 -0.00002 0.00002 0.00014 -0.00017 -0.00006 -0.00027 -0.00017 -0.00038 -0.00027 0.00023 0.00011 0.00026 0.00014 2.79853 1.93766 1.93701 2.25413 2.94215 2.91975 2.81430 2.69071 2.65056 2.68840 2.64823 2.79473 2.66608 2.66645 2.68055 2.07164 2.68023 2.06847 2.67560 2.07038 2.67553 2.07013 2.67762 2.07005 2.67811 2.06985 2.07042 2.07063 1.99338 1.96660 1.97428 2.03726 1.92661 1.88040 1.76834 1.91226 1.93770 1.92533 2.24129 2.11638 1.93093 2.22820 2.12383 1.89856 2.09744 2.28718 1.90133 2.09338 2.28844 2.06934 2.11492 2.09885 2.06465 2.10275 2.11578 2.07246 2.11238 2.09834 2.07203 2.11227 2.09889 2.10237 2.09157 2.08923 2.10271 2.09130 2.08916 2.10834 2.08926 2.08557 2.10973 2.08814 2.08532 3.12694 3.14400 1.15256 -3.12468 -1.00624 -1.13170 0.87424 2.99268 2.07030 -1.05074 -0.02241 3.13974 -2.07051 1.09164 -2.15435 0.96465 0.01528 3.13428 2.04476 -1.11942 0.02178 -3.11511 -3.13866 0.00764 3.10901 -0.04602 -0.01002 3.11812 -0.00344 3.12926 -3.12401 0.00869 -3.12303 0.01572 -0.00628 3.13247 -0.01151 3.14031 3.12468 -0.00668 -0.00092 -3.13841 -3.13660 0.00909 -0.00396 3.13799 3.12647 -0.01477 0.00591 3.14012 -3.12236 0.01184 -0.00061 -3.13943 -3.13934 0.00503 -0.00311 -3.13993 3.13441 -0.00240 -0.00282 3.13984 3.13843 -0.00210 0.00061 3.13744 -3.13360 0.00323 0.00518 -3.13748 -3.13918 0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000027 0.006156 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.038400e-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 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 3 21 22 12 4 5 12 6 8 7 9 7 10 11 13 17 14 18 15 19 16 20 15 23 16 24 25 26 1.4811 1.0253 1.025 1.1928 1.5569 1.545 1.4891 1.4238 1.4027 1.4226 1.4015 1.4789 1.4109 1.4111 1.4184 1.0963 1.4182 1.0946 1.4158 1.0956 1.4157 1.0955 1.4171 1.0954 1.4173 1.0953 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 3 3 21 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 13 5 5 14 6 6 15 7 7 16 8 8 15 9 9 16 10 10 13 11 11 14 1 1 1 3 3 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 21 22 22 4 5 12 5 12 12 6 8 8 7 9 9 7 10 10 6 11 11 13 17 17 14 18 18 15 19 19 16 20 20 15 23 23 16 24 24 13 25 25 14 26 26 114.2171 112.6935 113.1444 116.6765 110.3411 107.7193 101.3214 109.6188 111.087 110.3139 128.4155 121.2604 110.6308 127.6642 121.6921 108.7768 120.1754 131.0471 108.9407 119.9382 131.1187 118.5628 121.1599 120.2724 118.293 120.4675 121.2394 118.7408 121.0215 120.2373 118.7167 121.0144 120.2688 120.4575 119.8536 119.6875 120.4759 119.8407 119.6833 120.8009 119.7179 119.4806 120.8824 119.6538 119.4638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 2 12 3 17 -1 179.1434 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 21 21 21 22 22 22 1 1 5 5 12 12 1 1 4 4 12 12 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 8 8 23 23 9 9 24 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 5 12 4 5 12 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 13 17 13 17 6 11 6 11 14 18 14 18 5 11 5 11 15 19 15 19 16 20 16 20 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 10 25 10 25 11 26 11 66.0163 -179.1128 -57.6949 -64.9207 49.9503 171.3682 118.5461 -60.2899 -1.2773 179.8867 -118.7228 62.4412 -123.3502 55.3439 0.8811 179.5752 117.2534 -64.0525 1.2311 -178.4818 -179.8358 0.4513 178.1446 -2.6638 -0.5783 178.6132 -0.2129 179.2752 -178.998 0.4901 -178.93 0.9298 -0.3664 179.4935 -0.6393 179.9495 179.0316 -0.3796 -0.0607 -179.8271 -179.7003 0.5333 -0.2156 179.7936 179.1417 -0.8492 0.3282 179.8988 -178.8708 0.6998 -0.0185 -179.8576 -179.8772 0.2837 -0.1844 -179.9047 179.5838 -0.1365 -0.1624 179.8921 179.8285 -0.117 0.0509 179.7719 -179.5205 0.2005 0.2837 -179.7706 -179.8769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,12,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1/rA:26NN1CC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s6;s7;s2s3;s8;s9;s10s13;s11s14;s8;s9;s10;s11;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395844 0.000000 1.484707 2.627926 0.000000 2.547075 3.475411 1.539708 0.000000 2.483075 3.486868 1.535075 2.390915 0.000000 3.517313 4.439273 2.431129 1.425429 2.356341 0.000000 3.491150 4.442472 2.429614 2.356291 1.425888 1.472134 0.000000 3.276710 3.960947 2.636341 1.381740 3.752678 2.443759 3.669874 0.000000 3.164441 3.982701 2.628245 3.752004 1.381742 3.671266 2.446777 5.090467 0.000000 4.741484 5.565861 3.746770 2.441154 3.715925 1.386797 2.598979 2.840862 4.980217 0.000000 4.697978 5.567552 3.743163 3.715886 2.439523 2.600114 1.386297 4.978702 2.842820 3.284443 0.000000 2.394085 1.153495 1.474434 2.473265 2.482096 3.457759 3.460067 3.185767 3.199770 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15940 0.83091 0.84349 0.81102 1.09241 1.07699 0.88821 0.36489 0.33313 0.15784 1.16035 0.82965 0.94796 0.72400 0.83064 0.96345 0.95324 0.20767 0.17530 0.17605 1.17431 0.81373 0.72688 0.62949 0.91236 0.87588 0.80883 0.06911 0.01871 0.02208 1.17435 0.81364 0.75328 0.40632 0.92214 0.89203 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0.23207 0.51849 0.22500 0.51478 0.21049 0.51924 0.23264 0.51932 0.23236 0.50798 0.21226 0.50391 0.21646 0.51799 0.24714 0.51775 0.24673 0.51805 0.24775 0.51817 0.24809 -0.8763 -4.0747 -2.7466 4.9915 -76.2876 -96.8722 -96.5602 -3.2578 2.0447 -10.2743 13.6191 -6.9656 -6.6535 -3.2578 2.0447 -10.2743 5.1755 -74.1668 -14.3571 -7.6581 -3.9900 2.1084 -1.9937 -3.6361 -14.2207 7.1179 -2096.2764 -1602.1125 -320.9486 -0.2366 3.7484 -22.0157 -78.6438 13.8885 -5.5800 -583.5127 -512.2617 -365.0960 -17.8968 21.6373 -12.5049 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,12,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1/rA:26NN1CC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s6;s7;s2s3;s8;s9;s10s13;s11s14;s8;s9;s10;s11;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.436064 0.000000 1.481082 2.681780 0.000000 2.586078 3.517939 1.556851 0.000000 2.484270 3.550062 1.545030 2.399023 0.000000 3.549708 4.482235 2.447479 1.423822 2.361519 0.000000 3.506175 4.491880 2.441266 2.360092 1.422597 1.478914 0.000000 3.329662 4.001134 2.665576 1.402720 3.780957 2.463275 3.696132 0.000000 3.148247 4.060239 2.645265 3.778381 1.401479 3.698424 2.466326 5.135449 0.000000 4.797548 5.623796 3.785158 2.457134 3.745236 1.410921 2.630281 2.861020 5.031758 0.000000 4.726267 5.637983 3.775934 3.744730 2.453335 2.631231 1.411145 5.030002 2.863303 3.333442 0.000000 2.398618 1.192793 1.489061 2.489546 2.501979 3.472546 3.473286 3.213168 3.230934 4.710720 4.709809 0.000000 4.629660 5.244272 3.920391 2.425294 4.761650 2.819922 4.277927 1.418402 6.160965 2.463164 5.421683 4.516668 0.000000 4.458966 5.296025 3.900826 4.758702 2.420689 4.279008 2.821334 6.159654 1.418238 5.422115 2.464344 4.527248 6.998021 0.000000 5.226191 5.933928 4.349796 2.807406 4.744364 2.432333 3.864628 2.461221 6.115151 1.415797 4.726285 5.123618 1.417058 6.685631 0.000000 5.099947 5.964514 4.333688 4.741783 2.801369 3.864849 2.432180 6.112719 2.461533 4.725903 1.415748 5.125432 6.684654 1.417321 6.099299 0.000000 3.307073 3.783983 2.951223 2.181921 4.333484 3.461500 4.540262 1.096266 5.583457 3.957154 5.925588 3.179018 2.186640 6.754159 3.454507 6.893287 0.000000 3.068669 3.861658 2.914049 4.315404 2.172079 4.531056 3.456885 5.567702 1.094585 5.916594 3.957836 3.197380 6.740490 2.195379 6.882897 3.459756 5.819898 0.000000 5.655542 6.478114 4.633809 3.456972 4.279770 2.187310 2.952014 3.956582 5.415802 1.095599 3.172626 5.576974 3.454651 5.527518 2.183364 4.581375 5.052669 6.400575 0.000000 5.610486 6.483547 4.628079 4.280772 3.453718 2.953398 2.187327 5.414302 3.958742 3.173307 1.095466 5.573620 5.527415 3.455661 4.582095 2.183547 6.407394 5.053289 2.660205 0.000000 1.025309 3.494291 2.119123 2.918099 3.410186 4.120727 4.348581 3.228753 4.123973 5.240404 5.641320 2.648395 4.564790 5.464589 5.408270 6.096400 2.883521 3.946615 6.195054 6.472706 0.000000 1.024961 4.410849 2.101305 2.889165 2.656183 3.571098 3.461961 3.672250 3.261893 4.729636 4.546011 3.314487 4.798318 4.385830 5.233907 4.917540 3.812555 3.326029 5.493894 5.374155 1.711116 0.000000 5.409185 5.894817 4.834020 3.420705 5.800818 3.915271 5.371822 2.181440 7.193036 3.450485 6.511293 5.291735 1.095422 8.075321 2.178438 7.780054 2.516356 7.712905 4.352171 6.578424 5.171530 5.604142 0.000000 5.216672 5.959094 4.813618 5.797756 3.416783 5.372832 3.916582 7.191935 2.181068 6.511528 3.451225 5.306235 8.075333 1.095319 7.780872 2.178544 7.727523 2.530970 6.578215 4.352646 6.206664 5.139929 9.147029 0.000000 6.295430 6.954954 5.444442 3.902960 5.777147 3.427214 4.788983 3.448727 7.125271 2.177799 5.474270 6.192049 2.176365 7.595848 1.095624 6.881434 4.352588 7.933095 2.510661 5.141556 6.448371 6.253965 2.498779 8.686963 0.000000 6.167164 6.985269 5.428599 5.774900 3.897030 4.789135 3.426837 7.122791 3.448922 5.473732 2.177153 6.192660 7.594756 2.176511 6.881184 1.095734 7.942976 4.360441 5.140560 2.510058 7.170991 5.929470 8.686103 2.498693 7.566759 0.000000 0.7935685 0.5173201 0.3549525 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= 176 176 176 176 176 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 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= 35346 LenC2= 6362 LenP2D= 22014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.77D-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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.874354920385 -647.903578875871 -0.029223955486 -647.993041518872 -0.089462643001 -647.763032437849 0.230009081023 -648.078284852232 -0.315252414382 -648.091409587691 -0.013124735460 -648.091682554106 -0.000272966415 -648.091775838395 -0.000093284289 -648.091780005975 -0.000004167580 -648.091767193004 0.000012812971 -648.091766397358 0.000000795646 -648.091767490885 -0.000001093527 -648.091767512114 -0.000000021229 -648.091767571410 -0.000000059295 -648.091767573135 -0.000000001726 -648.091767573262 -0.000000000126 -648.091767573260 0.000000000001 -648.091767573286 -0.000000000026 -648.091767573 18 6.454540058980e+02 -3.466733046507e+03 1.192729421106e+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= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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. -3.44748104e-01 -1.60310251e+00 -1.08060444e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002978695 0.000447326 0.000131389 -0.000707971 0.064075014 0.061837104 0.000073826 -0.000247539 -0.003798181 0.013979507 -0.007150190 0.003556012 -0.013031963 -0.005543736 0.001469437 0.010147956 0.011539259 -0.002394809 -0.011038878 0.013928603 -0.002282102 -0.007386073 0.005910040 -0.001334738 0.007514383 0.008496170 -0.001974120 -0.005050152 -0.009328170 0.001410371 0.005783487 -0.009490404 0.001700242 0.000903391 -0.057895459 -0.056172392 -0.010660969 0.009093975 -0.002179398 0.010467355 0.009199093 -0.002290339 -0.001802617 -0.014196720 0.002725518 0.001319971 -0.014144657 0.002918523 -0.002008492 0.005092695 -0.000387823 0.000690173 0.002864618 -0.000293753 0.001195416 -0.005192560 0.001065966 -0.001251747 -0.005261247 0.001078846 -0.008776814 0.009743130 -0.000222840 0.006728641 -0.007506986 -0.005659481 -0.004145255 0.000214255 0.000044968 0.004002835 0.000160261 -0.000085052 -0.003057033 -0.002328980 0.000571002 0.003132326 -0.002477792 0.000565648 0.064075014 0.014868395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.099397543932 -648.099443430558 -0.000045886625 -648.099443014067 0.000000416490 -648.099443868141 -0.000000854073 -648.099443918134 -0.000000049993 -648.099443954172 -0.000000036038 -648.099443956391 -0.000000002219 -648.099443956456 -0.000000000065 -648.099443956473 -0.000000000018 -648.099443956463 0.000000000010 -648.099443956 10 6.447259881458e+02 -3.447455508077e+03 1.183595422193e+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= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.015307 -14.001190 -9.998263 -9.947848 -9.928748 -9.928589 -9.927695 -9.926882 -9.921817 -9.920672 -9.920383 -9.920071 -9.919974 -9.919708 -9.918147 -9.917851 -0.860377 -0.829034 -0.803460 -0.781816 -0.733163 -0.705437 -0.687709 -0.661746 -0.646713 -0.589507 -0.557688 -0.543057 -0.533251 -0.497568 -0.474743 -0.456943 -0.448778 -0.435203 -0.420746 -0.406835 -0.399138 -0.391782 -0.384618 -0.379254 -0.356972 -0.335242 -0.333602 -0.328501 -0.315484 -0.310739 -0.302142 -0.294993 -0.289588 -0.268111 -0.242304 -0.239364 -0.213151 -0.200895 -0.079869 -0.067030 -0.044875 -0.018697 -0.010285 -0.001795 0.056096 0.070337 0.086999 0.090619 0.101535 0.110671 0.115665 0.120401 0.123111 0.126190 0.138804 0.146808 0.160625 0.169442 0.185871 0.194019 0.198284 0.202939 0.214921 0.222691 0.235743 0.248811 0.256064 0.260675 0.263424 0.273476 0.276153 0.280403 0.288560 0.310988 0.316507 0.326499 0.329860 0.334831 0.345990 0.349990 0.355977 0.359395 0.363253 0.370581 0.381962 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3.134795 2.998239 2.947547 2.854350 2.989312 3.045153 2.843167 2.846258 3.025559 2.936040 2.965179 2.653462 2.562860 2.566006 2.827262 2.811614 3.105963 3.109674 2.720128 3.787618 2.874798 3.414393 3.628782 3.041635 2.978143 57.411873 57.406711 57.412101 57.411045 57.400529 57.401554 57.406286 57.400231 57.411627 57.408096 57.391996 57.393706 57.390400 57.382358 80.072097 80.061090 6.447259881458D+02 PT1718.500S Sat Dec 2 17:10:25 2017 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 N N C C C C C C C C C C C C C C H H H H H H H H H H -0.558294 0.031683 -0.051370 0.277814 0.189308 0.167519 0.173131 -0.422632 -0.397965 -0.400394 -0.404130 -0.193891 -0.238202 -0.230037 -0.233815 -0.234111 0.256512 0.274724 0.248117 0.248324 0.279758 0.279623 0.234870 0.235520 0.234193 0.233743 0.00000 -9.92859 -9.92769 -9.92688 -9.92182 -9.92067 -9.92038 -9.92007 -9.91997 -9.91971 -9.91815 -9.91785 -0.86038 -0.82903 -0.80346 -0.78182 -0.73316 -0.70544 -0.68771 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01531 -14.00119 -9.99826 -9.94785 -9.92875 -9.92859 -9.92769 -9.92688 -9.92182 -9.92067 -9.92038 -9.92007 -9.91997 -9.91971 -9.91815 -9.91785 -0.86038 -0.82903 -0.80346 -0.78182 -0.73316 -0.70544 -0.68771 -0.66175 -0.64671 -0.58951 -0.55769 -0.54306 -0.53325 -0.49757 -0.47474 -0.45694 -0.44878 -0.43520 -0.42075 -0.40683 -0.39914 -0.39178 -0.38462 -0.37925 -0.35697 -0.33524 -0.33360 -0.32850 -0.31548 -0.31074 -0.30214 -0.29499 -0.28959 -0.26811 -0.24230 -0.23936 -0.21315 -0.20089 -0.07987 -0.06703 -0.04488 -0.01870 -0.01028 -0.00179 0.05610 0.07034 0.08700 0.09062 0.10153 0.11067 0.11566 0.12040 0.12311 0.12619 0.13880 0.14681 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15932 0.83107 0.83209 0.80287 1.14928 1.03145 0.89101 0.45199 0.27542 0.16705 1.16045 0.82961 0.95482 0.75070 0.82624 0.94567 0.93310 0.22404 0.18853 0.18686 1.17435 0.81375 0.72662 0.63296 0.90624 0.86938 0.80212 0.10586 -0.00108 0.02190 1.17439 0.81365 0.75217 0.43866 0.91320 0.88685 0.78528 -0.08865 -0.15639 0.19685 1.17436 0.81369 0.75167 0.42347 0.91155 0.88317 0.79823 -0.07291 -0.12044 0.22180 1.17435 0.81372 0.75387 0.46077 0.91047 0.91990 0.78040 -0.06488 -0.12943 0.20536 1.17435 0.81372 0.75364 0.46458 0.91133 0.92001 0.77940 -0.06701 -0.11763 0.20570 1.17436 0.81400 0.74990 0.56774 0.92040 0.93563 0.76577 0.04641 0.20309 0.24086 1.17437 0.81399 0.75229 0.56736 0.91817 0.94391 0.75715 0.04718 0.19552 0.22109 1.17436 0.81403 0.74993 0.55412 0.91660 0.93244 0.76947 0.06418 0.17537 0.24009 1.17436 0.81402 0.74957 0.55611 0.91593 0.93173 0.77202 0.06065 0.17680 0.24071 1.17466 0.81366 0.78370 0.34393 0.77938 0.86011 0.86303 0.22644 0.15877 0.18028 1.17442 0.81415 0.75613 0.52833 0.93845 0.90213 0.75967 0.14391 -0.01777 0.23491 1.17442 0.81415 0.75578 0.52917 0.93949 0.90125 0.76030 0.14548 -0.02501 0.23527 1.17443 0.81413 0.75621 0.52985 0.92248 0.92025 0.75656 0.04768 0.07253 0.23543 1.17443 0.81413 0.75664 0.53112 0.92291 0.91980 0.75544 0.05096 0.06865 0.23502 0.51482 0.23520 0.51251 0.21518 0.51557 0.24218 0.51563 0.24169 0.49984 0.21070 0.49738 0.21739 0.51518 0.25352 0.51506 0.25290 0.51541 0.25416 0.51542 0.25452 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 N N C C C C C C C C C C C C C C H H H H H H H H H H -0.591550 -0.000013 -0.052092 0.283998 0.215397 0.175475 0.161918 -0.418158 -0.391025 -0.390588 -0.391896 -0.183961 -0.234329 -0.230298 -0.229539 -0.229096 0.249989 0.272304 0.242251 0.242681 0.289462 0.285230 0.231300 0.232046 0.230433 0.230060 0.00000 -3.21090039e-01 -1.44329907e+00 -1.13165642e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8161 -3.6685 -2.8764 4.7326 -76.9104 -95.1780 -96.7693 -3.1244 1.9584 -11.3682 12.7088 -5.5587 -7.1501 -3.1244 1.9584 -11.3682 5.9551 -66.2729 -16.0001 -7.3465 -6.0334 2.2771 -0.9653 -1.1469 -18.2901 7.3168 -2132.0394 -1612.1526 -325.2386 -1.1223 6.2651 -23.4947 -95.3277 17.2791 -5.9809 -598.1175 -527.2906 -363.9691 -16.6363 24.7709 -12.0325 0 -648.099444 4.777E-9 6.122E-5 9.4486838,-4.1327779,-5.3159059,-2.3229489,1.4560294,-8.4519876 C01 [X(C14H10N2)] -0.32109 -1.4432991 -1.1316564 @ 0.000080367 0.000076736 0.000073680 -0.000002814 0.000114303 0.000141783 -0.000033058 -0.000117235 -0.000328676 -0.000052840 0.000028987 0.000118870 0.000044619 0.000025754 0.000078272 -0.000006189 -0.000037624 -0.000032930 0.000039827 -0.000047331 0.000023689 0.000100339 0.000041186 0.000031691 -0.000082207 0.000031991 0.000019239 0.000056724 0.000032005 -0.000016194 -0.000079834 0.000040942 -0.000000803 0.000003139 -0.000077626 -0.000047198 -0.000015967 -0.000093223 0.000012550 0.000007847 -0.000098767 0.000013253 -0.000046515 0.000057964 -0.000004336 0.000060991 0.000061159 -0.000007371 -0.000027380 -0.000012276 -0.000018141 0.000019967 -0.000009695 -0.000006569 -0.000017330 -0.000004968 0.000008341 0.000017758 -0.000006865 0.000003000 -0.000045486 0.000011107 -0.000027002 -0.000018307 -0.000042657 -0.000025339 0.000006228 0.000024041 -0.000012689 -0.000007712 0.000027132 -0.000013611 0.000017267 -0.000011552 0.000009106 -0.000019435 -0.000013488 0.000007386 196.16319999999996 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,12,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1/rA:26NN1CC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s6;s7;s2s3;s8;s9;s10s13;s11s14;s8;s9;s10;s11;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000224133 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,12,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1/rA:26NN1CC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s6;s7;s2s3;s8;s9;s10s13;s11s14;s8;s9;s10;s11;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9906.inp" -scrdir="/scratch/" chk=000224133-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 000224133 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000353 0.000062 0.007902 0.002370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.593290e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.0346253895 180 424 180 54 54 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,12,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1/rA:26NN1CC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s6;s7;s2s3;s8;s9;s10s13;s11s14;s8;s9;s10;s11;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.436064 0.000000 1.481083 2.681779 0.000000 2.586079 3.517940 1.556851 0.000000 2.484271 3.550062 1.545030 2.399024 0.000000 3.549709 4.482236 2.447479 1.423822 2.361519 0.000000 3.506175 4.491881 2.441266 2.360092 1.422597 1.478914 0.000000 3.329662 4.001134 2.665575 1.402720 3.780957 2.463274 3.696131 0.000000 3.148247 4.060239 2.645265 3.778381 1.401479 3.698425 2.466326 5.135448 0.000000 4.797549 5.623796 3.785158 2.457134 3.745236 1.410921 2.630281 2.861020 5.031758 0.000000 4.726267 5.637983 3.775934 3.744730 2.453334 2.631231 1.411145 5.030002 2.863303 3.333442 0.000000 2.398619 1.192793 1.489061 2.489546 2.501980 3.472546 3.473287 3.213167 3.230934 4.710720 4.709809 0.000000 4.629661 5.244273 3.920391 2.425294 4.761650 2.819922 4.277927 1.418403 6.160966 2.463164 5.421683 4.516668 0.000000 4.458966 5.296025 3.900826 4.758703 2.420690 4.279008 2.821334 6.159654 1.418238 5.422116 2.464345 4.527249 6.998022 0.000000 5.226191 5.933929 4.349796 2.807406 4.744364 2.432333 3.864628 2.461221 6.115151 1.415798 4.726285 5.123619 1.417057 6.685631 0.000000 5.099947 5.964514 4.333688 4.741783 2.801369 3.864849 2.432180 6.112719 2.461533 4.725903 1.415748 5.125432 6.684654 1.417321 6.099299 0.000000 3.307073 3.783983 2.951223 2.181921 4.333484 3.461499 4.540262 1.096266 5.583457 3.957154 5.925588 3.179018 2.186640 6.754159 3.454507 6.893286 0.000000 3.068669 3.861658 2.914050 4.315405 2.172080 4.531056 3.456885 5.567701 1.094585 5.916594 3.957836 3.197380 6.740491 2.195379 6.882898 3.459756 5.819898 0.000000 5.655542 6.478115 4.633810 3.456973 4.279770 2.187310 2.952014 3.956583 5.415802 1.095599 3.172626 5.576974 3.454652 5.527518 2.183364 4.581375 5.052669 6.400575 0.000000 5.610486 6.483547 4.628079 4.280772 3.453717 2.953398 2.187327 5.414302 3.958742 3.173307 1.095465 5.573620 5.527415 3.455661 4.582095 2.183547 6.407394 5.053289 2.660205 0.000000 1.025309 3.494291 2.119123 2.918098 3.410187 4.120727 4.348581 3.228752 4.123973 5.240404 5.641320 2.648396 4.564790 5.464589 5.408270 6.096400 2.883521 3.946614 6.195054 6.472706 0.000000 1.024960 4.410848 2.101305 2.889165 2.656183 3.571099 3.461961 3.672249 3.261893 4.729636 4.546011 3.314487 4.798319 4.385830 5.233907 4.917540 3.812555 3.326029 5.493895 5.374155 1.711115 0.000000 5.409185 5.894817 4.834020 3.420705 5.800818 3.915271 5.371822 2.181441 7.193036 3.450485 6.511293 5.291735 1.095422 8.075322 2.178438 7.780054 2.516356 7.712905 4.352172 6.578424 5.171531 5.604142 0.000000 5.216673 5.959095 4.813618 5.797756 3.416783 5.372833 3.916582 7.191935 2.181069 6.511528 3.451226 5.306235 8.075333 1.095319 7.780873 2.178544 7.727523 2.530970 6.578215 4.352646 6.206664 5.139929 9.147029 0.000000 6.295431 6.954955 5.444442 3.902960 5.777147 3.427214 4.788984 3.448728 7.125271 2.177799 5.474270 6.192049 2.176365 7.595848 1.095624 6.881435 4.352588 7.933095 2.510662 5.141557 6.448371 6.253965 2.498779 8.686963 0.000000 6.167164 6.985269 5.428599 5.774901 3.897030 4.789136 3.426837 7.122791 3.448922 5.473732 2.177153 6.192661 7.594756 2.176510 6.881184 1.095734 7.942976 4.360441 5.140561 2.510058 7.170991 5.929470 8.686103 2.498692 7.566760 0.000000 C14H10N2 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,12,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1/rA:26NN1CC3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s6;s7;s2s3;s8;s9;s10s13;s11s14;s8;s9;s10;s11;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7935684 0.5173201 0.3549525 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= 35346 LenC2= 6362 LenP2D= 22014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.77D-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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.895443494783 -647.909277018689 -0.013833523906 -647.986848246953 -0.077571228264 -647.807278982144 0.179569264809 -648.090527797123 -0.283248814979 -648.098952726454 -0.008424929331 -648.099333183111 -0.000380456657 -648.099463390868 -0.000130207757 -648.099467654941 -0.000004264072 -648.099438292917 0.000029362024 -648.099436968581 0.000001324337 -648.099438661588 -0.000001693008 -648.099438635817 0.000000025771 -648.099438716468 -0.000000080650 -648.099438718420 -0.000000001953 -648.099438718631 -0.000000000210 -648.099438718651 -0.000000000020 -648.099438718666 -0.000000000015 -648.099438719 18 6.447260118497e+02 -3.447455520535e+03 1.183595444577e+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= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662791. 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= 8.40D-15 1.23D-09 XBig12= 5.54D+02 1.55D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.40D-15 1.23D-09 XBig12= 9.53D+01 2.07D+00. 78 vectors produced by pass 2 Test12= 8.40D-15 1.23D-09 XBig12= 6.36D-01 9.65D-02. 78 vectors produced by pass 3 Test12= 8.40D-15 1.23D-09 XBig12= 3.77D-04 2.85D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.23D-09 XBig12= 6.92D-08 6.13D-05. 11 vectors produced by pass 5 Test12= 8.40D-15 1.23D-09 XBig12= 9.83D-12 3.83D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.23D-09 XBig12= 2.48D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.700 0.350 172.992 -0.703 3.278 84.732 426.528 -0.257 364.639 -3.568 7.751 147.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1415.600S Sat Dec 2 17:16:28 2017 -14.01531 -14.00119 -9.99826 -9.94784 -9.92875 -9.92859 -9.92769 -9.92688 -9.92182 -9.92067 -9.92038 -9.92007 -9.91997 -9.91971 -9.91815 -9.91785 -0.86038 -0.82903 -0.80346 -0.78182 -0.73316 -0.70544 -0.68771 -0.66175 -0.64671 -0.58951 -0.55769 -0.54306 -0.53325 -0.49757 -0.47474 -0.45694 -0.44878 -0.43520 -0.42075 -0.40683 -0.39914 -0.39178 -0.38462 -0.37925 -0.35697 -0.33524 -0.33360 -0.32850 -0.31548 -0.31074 -0.30214 -0.29499 -0.28959 -0.26811 -0.24231 -0.23936 -0.21315 -0.20089 -0.07987 -0.06703 -0.04487 -0.01870 -0.01028 -0.00180 0.05610 0.07034 0.08700 0.09062 0.10153 0.11067 0.11567 0.12040 0.12311 0.12619 0.13881 0.14681 0.16062 0.16944 0.18587 0.19402 0.19829 0.20296 0.21493 0.22269 0.23574 0.24881 0.25607 0.26068 0.26342 0.27347 0.27614 0.28041 0.28859 0.31099 0.31650 0.32650 0.32984 0.33485 0.34600 0.34999 0.35597 0.35940 0.36324 0.37059 0.38196 0.38528 0.39646 0.39934 0.40623 0.41967 0.42043 0.42941 0.44110 0.44886 0.45839 0.46607 0.46760 0.48359 0.49388 0.49742 0.50617 0.53266 0.54342 0.55771 0.56333 0.58084 0.58419 0.59411 0.59967 0.62288 0.63677 0.64251 0.66066 0.68156 0.68358 0.69631 0.73526 0.76008 0.79216 0.80174 0.81063 0.83149 0.85824 0.89718 0.90836 0.93138 0.94080 0.95062 0.97609 0.97889 0.99042 0.99571 1.01063 1.08276 1.11488 1.14549 1.15857 1.17803 1.21380 1.22206 1.23858 1.24921 1.31320 1.33610 1.37519 1.38794 1.46426 1.47525 22.26242 22.43796 22.50650 22.55685 22.57433 22.58027 22.60897 22.65945 22.66708 22.69909 22.71707 22.72315 22.78480 22.79999 31.48435 31.48547 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 N N C C C C C C C C C C C C C C H H H H H H H H H H -0.591535 -0.000062 -0.052262 0.284110 0.215451 0.175496 0.161931 -0.418232 -0.391044 -0.390580 -0.391874 -0.183868 -0.234328 -0.230308 -0.229540 -0.229101 0.250002 0.272290 0.242251 0.242671 0.289452 0.285230 0.231302 0.232047 0.230434 0.230065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C C C C C C C C -0.016853 -0.000062 -0.052262 0.284110 0.215451 0.175496 0.161931 -0.168230 -0.118753 -0.148329 -0.149203 -0.183868 -0.003026 0.001740 0.000894 0.000964 0.00000 3.11799861e-01 -1.36736708e+00 1.22462277e+00 2.20699538e+02 3.50098811e-01 1.72992177e+02 -7.03224309e-01 3.27846825e+00 8.47321844e+01 -9.0462 -7.7575 -0.0007 -0.0005 -0.0003 1.7268 60.6083 90.3055 102.5694 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 60.5961 90.3053 102.5680 141.5473 171.3835 206.7899 212.0310 250.7507 301.5022 342.9149 399.1257 407.4830 424.5371 457.0325 493.9303 507.1732 531.7215 565.2860 579.2872 615.5756 617.2055 650.4332 693.2497 739.5518 752.6426 760.9233 772.7680 791.7548 862.7362 878.9765 884.6805 945.9815 953.4963 958.3989 988.6413 991.9581 995.9328 1019.6979 1029.3264 1068.3477 1101.9559 1114.4629 1158.1332 1163.1512 1175.5270 1177.6266 1233.2072 1263.6897 1289.5447 1303.8213 1374.4086 1405.5587 1437.7716 1443.2433 1462.9744 1484.2803 1594.6402 1596.7190 1613.2429 1616.3817 1629.6811 2188.0237 3123.9981 3128.9663 3131.6086 3141.3727 3145.6986 3153.9064 3164.6894 3168.2522 3450.5153 3590.5095 4.8460 7.4150 5.3597 4.0737 3.2639 2.7289 4.6141 1.4407 4.0463 3.5100 6.7456 5.5671 3.1511 7.1603 3.0332 5.4748 4.1135 2.8144 2.0409 6.9045 4.7478 5.4635 5.8346 3.0963 3.3504 1.6050 1.7217 2.4314 4.5027 1.3749 1.4830 1.8786 1.7580 1.8001 1.3387 1.3368 6.1334 2.2528 2.1143 2.8938 2.0224 2.2339 1.8405 2.0039 1.2459 1.2233 1.9181 1.8328 1.6255 1.9594 9.4764 3.4630 2.2227 2.8301 2.5491 4.0032 6.8213 6.9389 5.3680 5.1159 1.2357 12.6575 1.0870 1.0863 1.0887 1.0902 1.0941 1.0949 1.1002 1.1002 1.0444 1.0991 0.0105 0.0356 0.0332 0.0481 0.0565 0.0688 0.1222 0.0534 0.2167 0.2432 0.6331 0.5446 0.3346 0.8812 0.4360 0.8297 0.6852 0.5299 0.4035 1.5415 1.0656 1.3618 1.6521 0.9978 1.1182 0.5475 0.6058 0.8980 1.9746 0.6259 0.6838 0.9905 0.9417 0.9742 0.7709 0.7750 3.5844 1.3801 1.3199 1.9460 1.4469 1.6348 1.4544 1.5974 1.0143 0.9995 1.7187 1.7245 1.5926 1.9625 10.5469 4.0309 2.7072 3.4732 3.2145 5.1962 10.2198 10.4231 8.2311 7.8752 1.9337 35.7027 6.2503 6.2660 6.2906 6.3385 6.3788 6.4167 6.4919 6.5065 7.3264 8.3482 3.1477 3.1911 2.1994 0.2449 4.5948 6.8061 1.2130 42.6894 1.9458 4.3746 0.4461 0.4448 12.7447 1.1397 22.9409 0.1454 15.3523 34.4595 129.8279 7.8723 19.3511 29.1936 2.7807 44.9580 39.7084 0.2407 86.9249 0.7629 15.8851 0.4252 0.0480 10.2714 4.1467 4.5927 0.0197 0.0736 2.4193 1.2934 5.1675 7.6229 2.5674 10.1726 6.0876 13.3743 3.1733 1.5537 4.3256 7.9764 7.8757 1.1013 3.3855 1.1561 34.9860 9.7986 6.3405 0.4112 0.7460 0.9942 11.3735 5.6815 30.2458 6.7257 3.7777 3.0796 1.5564 6.2009 19.3331 19.4099 35.9730 21.3289 5.9219 3.8715 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 -0.13 0.02 0.00 0.24 0.18 0.00 -0.01 -0.06 0.00 -0.01 -0.09 0.00 0.00 -0.08 0.00 -0.03 0.08 0.00 -0.03 0.08 0.00 0.01 -0.20 0.00 0.01 -0.19 0.00 -0.04 0.17 0.00 -0.04 0.16 0.00 0.11 0.05 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 -0.03 0.07 0.00 -0.03 0.06 0.00 0.03 -0.35 -0.01 0.03 -0.32 0.00 -0.06 0.31 0.00 -0.06 0.29 0.08 -0.23 0.12 -0.08 -0.20 -0.06 0.00 0.02 -0.22 0.00 0.01 -0.21 0.00 -0.03 0.14 0.00 -0.04 0.12 -0.20 0.01 -0.02 0.54 0.00 0.01 -0.07 0.00 -0.01 -0.06 0.01 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