Gaussian 09 GINC-KIMIK2077 CBGUSER 000189201 EM64L-G09RevD.01 24-Oct-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 170.14579999999995 0 1 AuxInfo=1/0/N:14,12,13,5,4,10,11,6,3,8,9,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3/rA:31NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s1;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22182.inp" -scrdir="/scratch/" chk=000189201.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 000189201 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 14 12 12 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 25 26 3 7 15 4 16 17 5 18 19 6 20 21 7 22 23 8 9 24 10 11 12 27 13 28 14 29 14 30 31 1.4987 1.0153 1.0143 1.545 1.5262 1.1246 1.5334 1.1055 1.1076 1.5338 1.1096 1.1046 1.5362 1.1058 1.1068 1.501 1.1139 1.1077 1.3413 1.4722 1.092 1.4051 1.4048 1.3967 1.0877 1.3969 1.0881 1.3988 1.0886 1.3986 1.0886 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 25 1 1 1 3 3 7 2 2 2 4 4 16 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 7 7 22 2 2 6 7 7 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 26 26 3 7 15 7 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 6 8 8 9 24 24 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 110.4412 110.7425 107.6573 110.4447 107.4555 111.2099 110.8662 107.4671 109.4194 112.1372 110.0747 108.5595 109.8962 109.7538 106.2375 110.805 109.2815 110.1371 109.5288 110.3668 106.6244 110.8195 110.112 110.192 109.6707 109.7317 106.2095 111.3451 109.5838 109.8675 107.969 111.5894 106.3282 115.5132 119.9344 124.5482 125.1899 121.4645 113.3447 119.7205 120.6352 119.6292 120.001 119.8191 120.1789 120.021 119.712 120.2668 120.2753 119.8216 119.9031 120.2595 119.8154 119.9252 119.8135 120.0862 120.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 25 25 25 26 26 26 1 1 1 7 7 7 15 15 15 1 1 3 3 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 2 2 6 6 7 7 24 24 8 8 11 11 8 8 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 7 15 3 7 15 4 16 17 4 16 17 4 16 17 6 8 6 8 6 8 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 2 8 2 8 2 8 9 24 9 24 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 173.6435 -65.3121 54.4159 54.4805 175.5249 -64.7471 68.3069 -54.3656 -170.2615 -50.686 -173.3584 70.7457 -170.2216 67.106 -48.7899 -71.4013 107.8893 49.3777 -131.3318 167.7361 -12.9733 55.9887 -64.7933 178.3918 178.7622 57.9802 -58.8347 -64.7548 174.4632 57.6483 -57.4223 -178.9397 64.2257 63.2131 -58.3043 -175.1389 -179.6915 58.7912 -58.0435 54.638 -64.7414 178.7814 176.4145 57.0351 -59.4421 -67.2797 173.3409 56.8636 -51.6914 129.055 68.6443 -110.6092 -174.856 5.8904 -179.5184 0.858 -0.2958 -179.9194 -114.6074 66.8133 65.0429 -113.5364 -178.8582 1.4993 -0.2645 -179.907 178.6684 -1.1479 0.0879 -179.7285 0.262 -179.7635 179.9032 -0.1223 0.0925 -179.8994 179.9078 -0.0841 -0.0812 179.8834 179.9442 -0.0912 -0.0965 179.9389 179.8953 -0.0692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6543 LenP2D= 22202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.00D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00467 0.00516 0.00567 0.00695 0.01259 0.01825 0.02029 0.02055 0.02082 0.02105 0.02111 0.02114 0.02117 0.02123 0.02148 0.02197 0.02377 0.02738 0.03699 0.04018 0.04296 0.04589 0.04858 0.04956 0.05612 0.05714 0.05949 0.06938 0.07028 0.07929 0.08122 0.08188 0.08452 0.09171 0.10348 0.12038 0.13762 0.15190 0.15474 0.15792 0.15997 0.15999 0.16002 0.16010 0.16048 0.16125 0.18090 0.21486 0.21998 0.22015 0.23348 0.23870 0.24674 0.27224 0.27437 0.27975 0.28309 0.29419 0.30947 0.31169 0.31220 0.32251 0.32439 0.32656 0.32901 0.33014 0.33086 0.33107 0.33190 0.34123 0.34751 0.34977 0.34994 0.35061 0.35130 0.36343 0.40470 0.41531 0.43407 0.44754 0.45210 0.45780 0.46071 0.46274 0.48987 0.61092 RFO step: Lambda=-1.12886380D-07. 1 2 0.00113838 0.00000094 0.00000085 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.80746 1.93683 1.93829 2.93594 2.89944 2.11192 2.91919 2.09702 2.09409 2.91735 2.09072 2.09283 2.94238 2.09228 2.09619 2.87278 2.09503 2.08430 2.58802 2.80159 2.08376 2.69365 2.69391 2.66561 2.07355 2.66782 2.06856 2.67376 2.07128 2.67294 2.07143 2.07066 1.98431 1.98859 1.96221 1.90144 1.89443 1.96033 1.94168 1.88175 1.88485 1.95432 1.90762 1.88804 1.93264 1.91224 1.86636 1.92662 1.90616 1.91914 1.90647 1.92621 1.87847 1.94791 1.92699 1.91066 1.90450 1.90360 1.86832 1.93992 1.88607 1.90812 1.90317 1.94034 1.88458 2.00561 2.07383 2.20326 2.26374 2.02916 1.99006 2.07418 2.15380 2.05407 2.11814 2.07566 2.08932 2.11180 2.08597 2.08452 2.09709 2.09128 2.09481 2.10262 2.08751 2.09297 2.08213 2.10025 2.10071 -3.13782 -1.02098 1.06181 0.86617 2.98301 -1.21739 1.17469 -0.97339 -2.99957 -0.91305 -3.06114 1.19587 -2.97669 1.15841 -0.86777 -1.21228 1.96064 0.87963 -2.23064 2.94140 -0.16887 0.98177 -1.11457 3.11106 3.11564 1.01930 -1.03826 -1.11307 3.07378 1.01622 -0.99151 -3.11298 1.11767 1.10464 -1.01683 -3.06937 -3.11663 1.04508 -1.00745 0.93885 -1.14882 3.08733 3.07329 0.98562 -1.06142 -1.17445 3.02107 0.97403 -0.89149 2.21608 1.18596 -1.98966 -3.02136 0.08621 -3.09052 0.07553 0.08630 -3.03084 -2.56544 0.62842 0.55214 -2.53718 -3.12624 0.02765 -0.03393 3.11996 3.11928 0.02348 0.02940 -3.06640 0.01451 -3.13137 -3.13948 -0.00217 -0.00557 -3.13375 3.09027 -0.03791 0.01034 3.13707 -3.12695 -0.00022 -0.01475 -3.14148 3.11338 -0.01334 0.00009 0.00002 0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00005 -0.00007 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00035 0.00010 0.00012 -0.00004 -0.00006 -0.00013 0.00005 0.00001 0.00002 0.00010 -0.00006 0.00000 -0.00010 -0.00005 0.00004 0.00013 0.00004 -0.00004 0.00007 0.00007 -0.00001 -0.00006 -0.00005 -0.00006 0.00004 -0.00002 0.00006 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00026 -0.00041 -0.00020 -0.00016 0.00001 -0.00021 0.00004 0.00026 0.00007 -0.00003 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0.00020 -0.00007 -0.00011 0.00004 -0.00010 -0.00013 -0.00008 0.00007 -0.00017 0.00043 0.00011 -0.00010 -0.00009 -0.00018 0.00012 0.00014 0.00029 0.00000 -0.00001 -0.00001 -0.00049 0.00022 0.00038 -0.00017 -0.00021 -0.00015 -0.00029 0.00044 0.00017 -0.00020 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00008 0.00003 -0.00005 0.00002 0.00114 0.00141 0.00117 0.00299 0.00327 0.00303 0.00029 0.00042 0.00025 0.00041 0.00054 0.00037 -0.00002 0.00011 -0.00006 -0.00130 -0.00126 -0.00133 -0.00129 -0.00085 -0.00080 0.00027 0.00033 -0.00007 0.00019 0.00025 -0.00015 0.00014 0.00020 -0.00020 -0.00026 -0.00004 -0.00010 -0.00045 -0.00022 -0.00028 0.00002 0.00025 0.00019 -0.00065 -0.00081 -0.00107 -0.00082 -0.00099 -0.00125 -0.00069 -0.00085 -0.00111 0.00149 0.00144 0.00166 0.00161 0.00163 0.00158 -0.00016 0.00016 -0.00012 0.00020 0.00088 0.00115 0.00056 0.00083 0.00020 0.00022 -0.00006 -0.00005 -0.00017 -0.00008 0.00010 0.00019 0.00000 0.00004 -0.00002 0.00002 -0.00006 -0.00003 -0.00015 -0.00012 0.00004 -0.00001 -0.00001 -0.00005 -0.00001 0.00004 -0.00004 0.00001 2.80804 1.93698 1.93843 2.93598 2.89925 2.11180 2.91924 2.09700 2.09413 2.91744 2.09063 2.09280 2.94230 2.09226 2.09618 2.87293 2.09501 2.08430 2.58810 2.80153 2.08374 2.69360 2.69391 2.66558 2.07357 2.66783 2.06854 2.67376 2.07128 2.67290 2.07143 2.07068 1.98376 1.98784 1.96179 1.90135 1.89418 1.96003 1.94208 1.88192 1.88493 1.95425 1.90764 1.88824 1.93257 1.91214 1.86641 1.92652 1.90603 1.91905 1.90654 1.92603 1.87890 1.94802 1.92689 1.91057 1.90432 1.90373 1.86846 1.94022 1.88607 1.90811 1.90316 1.93985 1.88480 2.00599 2.07366 2.20305 2.26358 2.02886 1.99051 2.07435 2.15360 2.05409 2.11813 2.07567 2.08932 2.11178 2.08602 2.08448 2.09707 2.09128 2.09483 2.10260 2.08746 2.09305 2.08216 2.10020 2.10073 -3.13668 -1.01957 1.06298 0.86916 2.98628 -1.21436 1.17498 -0.97298 -2.99932 -0.91264 -3.06060 1.19624 -2.97671 1.15852 -0.86783 -1.21358 1.95938 0.87830 -2.23192 2.94055 -0.16968 0.98203 -1.11424 3.11099 3.11583 1.01955 -1.03841 -1.11294 3.07398 1.01602 -0.99178 -3.11302 1.11757 1.10419 -1.01705 -3.06965 -3.11661 1.04533 -1.00726 0.93820 -1.14963 3.08626 3.07246 0.98463 -1.06267 -1.17513 3.02022 0.97292 -0.89000 2.21752 1.18762 -1.98804 -3.01972 0.08780 -3.09068 0.07569 0.08617 -3.03064 -2.56456 0.62958 0.55270 -2.53635 -3.12604 0.02787 -0.03399 3.11992 3.11910 0.02340 0.02949 -3.06621 0.01450 -3.13133 -3.13950 -0.00215 -0.00563 -3.13378 3.09011 -0.03803 0.01038 3.13707 -3.12696 -0.00027 -0.01476 -3.14144 3.11334 -0.01334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.005124 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.786398e-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 R29 R30 R31 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 25 26 3 7 15 4 16 17 5 18 19 6 20 21 7 22 23 8 9 24 10 11 12 27 13 28 14 29 14 30 31 1.4856 1.0249 1.0257 1.5536 1.5343 1.1176 1.5448 1.1097 1.1081 1.5438 1.1064 1.1075 1.557 1.1072 1.1093 1.5202 1.1086 1.103 1.3695 1.4825 1.1027 1.4254 1.4256 1.4106 1.0973 1.4118 1.0946 1.4149 1.0961 1.4145 1.0962 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 25 1 1 1 3 3 7 2 2 2 4 4 16 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 7 7 22 2 2 6 7 7 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 26 26 3 7 15 7 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 6 8 8 9 24 24 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 113.6926 113.9376 112.4265 108.9442 108.5426 112.3186 111.2501 107.8164 107.9941 111.9741 109.2986 108.1766 110.7323 109.5635 106.9347 110.3872 109.2151 109.9585 109.2325 110.3635 107.6282 111.6073 110.4083 109.4726 109.1199 109.0684 107.0469 111.1494 108.0639 109.327 109.0434 111.1733 107.9787 114.913 118.8217 126.2376 129.7025 116.2623 114.0223 118.842 123.4035 117.6898 121.3603 118.9267 119.7093 120.997 119.5176 119.434 120.1541 119.8218 120.0236 120.4714 119.6057 119.9185 119.2974 120.3353 120.3617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 25 25 25 26 26 26 1 1 1 7 7 7 15 15 15 1 1 3 3 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 2 2 6 6 7 7 24 24 8 8 11 11 8 8 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 7 15 3 7 15 4 16 17 4 16 17 4 16 17 6 8 6 8 6 8 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 2 8 2 8 2 8 9 24 9 24 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 -179.7838 -58.498 60.837 49.6278 170.9136 -69.7514 67.3049 -55.7714 -171.8627 -52.3141 -175.3903 68.5184 -170.5518 66.372 -49.7193 -69.4582 112.3363 50.3992 -127.8062 168.5298 -9.6756 56.251 -63.86 178.2505 178.5128 58.4017 -59.4878 -63.7743 176.1146 58.2251 -56.8095 -178.3608 64.0378 63.291 -58.2602 -175.8617 -178.5699 59.8789 -57.7226 53.792 -65.8225 176.8908 176.0863 56.4719 -60.8149 -67.2908 173.0947 55.808 -51.0787 126.9719 67.9505 -113.9989 -173.1109 4.9397 -177.0736 4.3274 4.9444 -173.6546 -146.9891 36.0061 31.6354 -145.3695 -179.1203 1.5844 -1.944 178.7607 178.7213 1.345 1.6842 -175.692 0.8312 -179.4145 -179.8788 -0.1245 -0.3192 -179.5504 177.0593 -2.172 0.5926 179.741 -179.1612 -0.0128 -0.8452 -179.9934 178.3836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,5,4,10,11,6,3,8,9,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3/rA:31NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s1;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498676 0.000000 2.500092 1.544956 0.000000 3.085083 2.554161 1.533424 0.000000 3.685225 2.980910 2.524782 1.533755 0.000000 3.085435 2.560411 2.964369 2.527268 1.536176 0.000000 2.438783 1.526235 2.529039 2.931610 2.508238 1.500968 0.000000 3.378270 2.484287 3.632002 4.216524 3.635447 2.517051 1.341330 0.000000 4.662638 3.884602 4.899230 5.205987 4.246845 3.041144 2.498535 1.472232 0.000000 5.835588 4.827652 5.622907 5.969589 4.925697 4.023133 3.529705 2.488521 1.405061 0.000000 5.044222 4.638833 5.736672 5.809969 4.762186 3.360721 3.222910 2.499729 1.404786 2.428840 0.000000 7.062377 6.146776 6.923969 7.114790 5.914177 5.004246 4.764207 3.770702 2.426449 1.396743 2.797988 0.000000 6.426916 6.000898 7.017679 6.983893 5.781641 4.493062 4.543452 3.778350 2.426628 2.798367 1.396944 2.420345 0.000000 7.318273 6.646885 7.536977 7.565783 6.293035 5.204106 5.179501 4.276573 2.804551 2.424406 2.424133 1.398850 1.398557 0.000000 2.174927 1.124612 2.166721 3.496400 3.936597 3.500453 2.176120 2.583705 4.051705 4.840143 4.977098 6.215509 6.322578 6.851993 0.000000 2.709867 2.186679 1.105516 2.174255 3.484333 3.966483 3.484978 4.538892 5.886832 6.633147 6.703842 7.962207 8.022148 8.580841 2.545361 0.000000 3.441264 2.168656 1.107629 2.174011 2.807571 3.388684 2.847437 3.688215 4.871700 5.327577 5.910009 6.636858 7.112581 7.429276 2.400968 1.770254 0.000000 2.781147 2.833473 2.169391 1.109587 2.172871 2.794216 3.312728 4.653635 5.650651 6.595737 6.039940 7.707457 7.241208 7.995527 3.868099 2.490665 3.086898 0.000000 4.072535 3.510026 2.176678 1.104644 2.179894 3.490032 3.949167 5.177580 6.121943 6.743425 6.782627 7.859528 7.895279 8.381923 4.321414 2.506833 2.498103 1.775600 0.000000 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-0.61924 -0.53165 -0.21688 -0.08375 0.31853 0.19952 -0.25538 0.14186 0.40753 0.39072 0.37450 0.16605 0.08530 0.07460 0.04846 -0.46404 0.06719 1.03830 0.17995 0.03889 0.47157 -0.27840 -1.11196 -3.54607 0.76983 0.06784 -0.29828 -0.64837 -0.08601 0.01979 -0.20866 -0.57687 0.26415 0.03250 0.24459 -0.08308 0.32633 -0.84978 -0.25131 0.12601 0.43264 0.03741 0.30429 -0.52393 0.22940 -0.24904 -0.12133 0.03519 -1.59770 -1.51762 -1.00844 -0.87374 0.15169 -0.69096 0.26056 -2.85466 1.14837 1.65314 -0.32687 -0.40470 -0.16003 0.30518 -2.14611 0.81093 -0.09849 0.05826 0.08960 -0.01826 -0.09160 -0.01940 0.01353 0.02584 -0.00622 -0.00766 -0.01127 -0.06552 -0.01690 -0.00052 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15942 0.83098 0.84120 0.81411 0.94328 0.95783 1.15176 0.15146 0.24947 0.49242 1.17438 0.81406 0.72548 0.66525 0.87993 0.83434 0.86714 0.11823 0.11312 0.12490 1.17429 0.81419 0.72446 0.63182 0.89228 0.87880 0.89177 0.16059 0.12950 0.15884 1.17427 0.81427 0.72301 0.62271 0.88003 0.90309 0.88278 0.12548 0.13657 0.11641 1.17429 0.81422 0.72423 0.61890 0.86294 0.88004 0.91884 0.05736 0.15086 0.20907 1.17421 0.81415 0.71936 0.68711 0.92188 0.88029 0.89191 0.19362 0.10842 0.16985 1.17444 0.81391 0.75867 0.35778 0.91653 0.79704 0.85497 -0.16667 0.04393 -0.14144 1.17432 0.81394 0.74333 0.58531 0.91552 0.83315 0.89299 0.07753 0.27747 0.26722 1.17435 0.81389 0.75814 0.40169 0.90690 0.81777 0.88672 -0.07967 0.03973 -0.09497 1.17437 0.81401 0.75238 0.54140 0.90566 0.82235 0.89951 0.08233 0.19282 0.22695 1.17437 0.81398 0.75321 0.53496 0.91274 0.82782 0.88545 0.10003 0.23928 0.16261 1.17439 0.81412 0.75586 0.50807 0.90891 0.82279 0.88920 0.05950 0.20938 0.08309 1.17439 0.81412 0.75583 0.50556 0.90771 0.81675 0.89701 0.02764 0.16136 0.17159 1.17438 0.81415 0.75465 0.52100 0.92231 0.81894 0.88170 0.15843 0.15213 0.05170 0.51563 0.27450 0.51640 0.28252 0.51313 0.27751 0.51066 0.27368 0.51655 0.28277 0.51619 0.28010 0.51464 0.28208 0.50636 0.27007 0.51285 0.25634 0.51814 0.23528 0.51045 0.22335 0.51222 0.22662 0.51991 0.23497 0.51929 0.23181 0.52008 0.25241 0.51998 0.25158 0.52016 0.24897 -0.7257 0.5425 0.8743 1.2591 -77.8731 -81.3837 -82.4776 -4.5468 -4.6697 -0.8858 2.7050 -0.8056 -1.8994 -4.5468 -4.6697 -0.8858 29.4973 21.5297 1.1558 -7.2046 0.9132 3.9410 18.2541 0.8144 2.9469 -14.7457 -3430.8687 -566.9855 -486.7098 -124.6920 -97.1368 -42.3677 -19.1794 -24.6147 -24.1028 -681.4800 -691.3413 -178.1167 -20.3678 -8.5697 6.3579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,5,4,10,11,6,3,8,9,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3/rA:31NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s1;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485642 0.000000 2.473778 1.553635 0.000000 3.050615 2.568305 1.544767 0.000000 3.658890 2.991615 2.535972 1.543793 0.000000 3.086971 2.574927 2.991317 2.564762 1.557041 0.000000 2.451743 1.534320 2.548699 2.969257 2.538397 1.520208 0.000000 3.438176 2.501145 3.642944 4.266075 3.690470 2.578384 1.369522 0.000000 4.753909 3.938431 4.979560 5.362304 4.434163 3.217975 2.582154 1.482539 0.000000 5.927063 4.954893 5.904505 6.439903 5.526938 4.502303 3.761353 2.503714 1.425421 0.000000 5.213231 4.694390 5.719753 5.771974 4.649308 3.286180 3.220434 2.560698 1.425558 2.439781 0.000000 7.193831 6.294210 7.220463 7.616303 6.543344 5.502339 5.000474 3.811715 2.472719 1.410581 2.822847 0.000000 6.616766 6.090770 7.070920 7.061613 5.822200 4.560832 4.606560 3.847677 2.469441 2.815685 1.411752 2.441571 0.000000 7.497314 6.782923 7.734231 7.892912 6.674641 5.531915 5.350318 4.344695 2.863197 2.448831 2.453363 1.414892 1.414459 0.000000 2.171899 1.117578 2.173768 3.508565 3.943273 3.500467 2.159291 2.550601 4.024710 4.790845 5.026364 6.188076 6.371564 6.873567 0.000000 2.681175 2.187412 1.109693 2.198044 3.507342 4.001794 3.501491 4.538910 5.946367 6.838245 6.717285 8.190881 8.090854 8.751028 2.540436 0.000000 3.418216 2.171609 1.108142 2.181902 2.805211 3.391421 2.842490 3.656204 4.903967 5.606436 5.811400 6.914361 7.082888 7.568612 2.411488 1.782070 0.000000 2.736327 2.835889 2.176076 1.106362 2.175447 2.825922 3.342242 4.708339 5.810459 7.016394 6.053716 8.175908 7.366843 8.334730 3.867211 2.516002 3.091383 0.000000 4.041045 3.525385 2.186491 1.107481 2.190820 3.527242 3.984341 5.216142 6.273500 7.257599 6.709441 8.411420 7.944977 8.721735 4.336624 2.534917 2.508175 1.786805 0.000000 4.433086 4.000252 3.502649 2.191171 1.107187 2.186225 3.486537 4.603807 5.150977 6.273203 5.102362 7.147436 6.146822 7.095405 5.004871 4.359812 3.818780 2.508270 2.536505 0.000000 4.383512 3.389314 2.806318 2.180704 1.109257 2.187085 2.837655 3.710125 4.334858 5.198473 4.728277 6.183853 5.796080 6.447901 4.125579 3.822376 2.619553 3.090874 2.509415 1.782244 0.000000 2.826206 2.886491 3.416894 2.833596 2.173472 1.108643 2.154052 3.241036 3.871575 5.255459 3.679426 6.201740 4.936506 6.074896 3.905518 4.253162 4.084595 2.644410 3.837215 2.471939 3.086435 0.000000 4.091568 3.523454 3.976950 3.511364 2.185784 1.102962 2.176878 2.730768 2.820543 4.053011 2.585435 4.836527 3.694117 4.694592 4.312487 5.032677 4.189580 3.832205 4.352998 2.517091 2.484911 1.788987 0.000000 3.607096 2.622758 3.823369 4.782998 4.482483 3.533756 2.104258 1.102676 2.178259 2.700266 3.432371 4.085478 4.600633 4.871022 2.185405 4.544221 3.738814 5.247375 5.685729 5.482613 4.435481 4.144312 3.810853 0.000000 1.024924 2.116911 3.401107 3.978926 4.350712 3.447976 2.694504 3.369193 4.556900 5.731701 4.932246 6.939171 6.292717 7.187475 2.528883 3.645819 4.244552 3.638475 5.012321 5.090688 5.064965 3.081290 4.299789 3.481487 0.000000 1.025696 2.120315 2.653925 3.310134 4.263833 3.966316 3.376237 4.354610 5.724809 6.839579 6.235487 8.141480 7.639983 8.498932 2.586140 2.420174 3.650046 2.879895 4.126451 4.996803 4.984499 3.677473 5.018672 4.382263 1.704298 0.000000 6.006883 4.898020 5.772084 6.524406 5.796876 4.940040 3.964422 2.692842 2.179198 1.097277 3.434644 2.174380 3.912943 3.440919 4.516127 6.620305 5.337195 7.185400 7.278952 6.658661 5.369313 5.764044 4.674173 2.487094 5.876458 6.825817 0.000000 4.690052 4.433719 5.458144 5.331911 4.251807 2.785771 3.020791 2.795749 2.183595 3.435207 1.094633 3.916397 2.170277 3.439347 4.960285 6.419555 5.744311 5.437751 6.312397 4.588920 4.576484 2.886020 2.172695 3.765985 4.395801 5.711077 4.343983 0.000000 8.094415 7.119001 7.995055 8.477371 7.439116 6.490322 5.911659 4.677923 3.460775 2.174598 3.918888 1.096073 3.437264 2.180649 6.897287 8.935820 7.583449 9.101407 9.220657 8.069956 6.979075 7.240237 5.846564 4.778810 7.850092 9.007576 2.499474 5.012282 0.000000 7.165131 6.798535 7.757476 7.580081 6.289183 5.030821 5.313958 4.730959 3.457307 3.911667 2.173387 3.436601 1.096153 2.179195 7.189332 8.775498 7.860151 7.779721 8.458760 6.445735 6.366978 5.232019 4.109448 5.549550 6.810208 8.188718 5.008881 2.491470 4.346008 0.000000 8.567937 7.874937 8.806268 8.913881 7.641740 6.532779 6.431413 5.440357 3.958942 3.443070 3.446782 2.183722 2.183613 1.095748 7.966673 9.832911 8.621550 9.351749 9.717807 7.985808 7.390147 7.044047 5.635108 5.944248 8.235569 9.574462 4.346979 4.343418 2.516741 2.515075 0.000000 1.6139418 0.3299945 0.3138572 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7021 NPrTT= 35325 LenC2= 6509 LenP2D= 21995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -559.246691304460 -559.333199089142 -0.086507784682 -559.524814376641 -0.191615287499 -559.526190327886 -0.001375951245 -559.534880490496 -0.008690162610 -559.535556563507 -0.000676073010 -559.535584416731 -0.000027853224 -559.535591945856 -0.000007529125 -559.535488572915 0.000103372942 -559.535488989144 -0.000000416229 -559.535488963384 0.000000025759 -559.535489063517 -0.000000100133 -559.535489071705 -0.000000008188 -559.535489072044 -0.000000000338 -559.535489072103 -0.000000000059 -559.535489072116 -0.000000000013 -559.535489072 16 5.570126964299e+02 -3.005487965253e+03 1.035948468389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.85523619e-01 2.13454750e-01 3.43961955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 7 6 6 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 1 1 1 0.001145482 -0.009784540 0.003794218 0.000726123 0.005413489 0.003228997 -0.003223789 0.000401894 0.001760529 -0.005692211 -0.001502690 -0.004358855 -0.002556917 -0.005676449 -0.005084162 0.007633447 0.000548463 -0.011859683 -0.016932342 0.002685185 0.000347266 0.012551005 0.003989954 0.009561982 -0.005186563 0.001746295 0.001132785 0.000437515 -0.000234295 0.004175560 -0.001398294 0.001805862 -0.004071716 0.006102540 -0.006568179 0.006590667 0.004670459 0.003586049 -0.009392757 0.009209960 -0.002311599 -0.002672854 0.001906750 -0.002164053 -0.003992484 -0.002000471 0.002378517 0.001163452 0.001442628 -0.000050384 -0.000012796 0.001701383 -0.000400124 0.000970776 -0.001172972 -0.001664258 0.001074143 0.000036546 -0.000226944 -0.001309571 0.000315616 -0.000176973 0.002215638 -0.001782294 -0.003070872 0.001908429 -0.001147635 0.001428179 0.001963145 -0.006487365 0.001928873 0.006111458 0.010781447 0.008221506 -0.003476381 -0.015944793 0.000968710 0.000840599 -0.002778160 -0.001640408 0.004700794 -0.003240108 0.003194488 -0.002404840 0.003003796 -0.003247337 0.002969277 0.002256641 0.001797163 -0.004417395 0.005622579 -0.001375524 -0.001456220 0.016932342 0.004884927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -559.543822725063 -559.543846840494 -0.000024115431 -559.543846511107 0.000000329387 -559.543847075003 -0.000000563896 -559.543847082130 -0.000000007126 -559.543847089630 -0.000000007500 -559.543847089752 -0.000000000122 -559.543847089763 -0.000000000011 -559.543847089763 0.000000000000 -559.543847090 9 5.564722918187e+02 -2.981660861234e+03 1.024327389268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.968005 -9.925351 -9.911570 -9.902434 -9.901745 -9.901538 -9.900912 -9.899160 -9.899062 -9.893081 -9.888088 -9.884095 -9.883898 -9.880444 -0.803378 -0.772064 -0.731661 -0.701375 -0.669192 -0.662037 -0.652186 -0.594794 -0.546710 -0.541205 -0.529625 -0.505443 -0.468848 -0.445451 -0.433786 -0.423181 -0.409111 -0.394357 -0.389571 -0.380840 -0.367354 -0.364313 -0.361477 -0.338741 -0.333526 -0.317807 -0.315103 -0.304799 -0.297034 -0.291530 -0.276106 -0.269149 -0.256486 -0.242635 -0.220501 -0.188994 -0.173079 -0.051826 -0.032395 0.013399 0.071601 0.096484 0.099485 0.108981 0.111328 0.120991 0.125505 0.131469 0.132476 0.136704 0.142646 0.145170 0.162622 0.164630 0.168573 0.177781 0.188061 0.193369 0.195977 0.209223 0.213488 0.219692 0.222038 0.229203 0.229842 0.237278 0.247160 0.254556 0.272666 0.274265 0.285606 0.295920 0.303559 0.304683 0.321897 0.327839 0.337290 0.341729 0.352440 0.356633 0.366901 0.372468 0.383356 0.396003 0.400835 0.402064 0.407419 0.424064 0.426475 0.431921 0.440146 0.448290 0.451459 0.466286 0.476010 0.486371 0.502706 0.507567 0.523339 0.537369 0.559554 0.569905 0.575419 0.591503 0.610233 0.613934 0.633187 0.643013 0.655481 0.683063 0.691394 0.737759 0.749925 0.768337 0.777868 0.854271 0.881173 0.913065 0.932944 0.947958 0.952482 0.970382 0.986225 0.991195 1.009253 1.014897 1.035348 1.041993 1.054424 1.094502 1.119460 1.127128 1.133194 1.159253 1.170882 1.188013 1.229701 1.255907 1.267240 1.284371 1.330541 1.352216 1.403001 1.426147 1.489211 1.520976 22.329528 22.476171 22.544082 22.557896 22.590562 22.627250 22.638436 22.663046 22.678816 22.687032 22.710964 22.779609 22.786444 31.482352 22.049621 15.959651 15.955246 15.955646 15.955842 15.955600 15.956343 15.954783 15.954766 15.954125 15.957541 15.958474 15.956323 15.958270 1.664756 1.492215 1.513825 1.486994 1.588947 1.574278 1.490273 1.538439 1.381557 1.452444 1.483992 1.328791 1.157447 1.097055 1.180128 1.142273 1.295542 1.266687 1.187446 1.209736 1.189097 1.215583 1.081878 1.233168 1.202097 1.044238 1.331764 1.223772 1.378264 1.360524 1.141219 1.268485 1.371482 1.157060 1.139515 1.257829 1.625115 1.426258 1.370648 1.511072 1.156133 1.170563 1.382288 1.179316 1.044712 1.110328 1.220212 1.229310 1.212521 1.167381 1.158793 1.220140 1.306834 1.219291 1.290061 1.127243 1.384589 1.187477 1.301678 1.433776 1.364600 1.267327 1.317003 1.472757 1.098856 1.336799 1.232025 1.239758 1.325021 1.385367 1.211279 1.355440 1.312375 1.343587 1.433827 1.573971 1.472502 1.369075 1.438038 1.827051 1.619348 1.674213 1.600886 1.596538 1.860636 1.552826 1.720172 2.288624 2.271225 2.256230 1.712603 2.369328 2.203958 2.017321 2.054954 2.437552 1.911881 2.190909 1.957542 1.930307 2.287863 2.492443 2.082377 2.303599 1.948313 1.813792 3.262785 1.950717 1.666457 1.913633 2.560253 2.467810 2.035849 2.180790 2.357174 2.394345 2.920228 2.896245 2.912814 2.880718 3.164347 2.944027 3.007197 2.871513 2.871867 3.013065 3.063110 3.047433 3.055896 2.915027 2.704866 2.631593 2.662320 2.669879 2.737768 2.582943 2.765771 2.739135 2.637361 2.801686 2.720512 2.889917 2.891249 3.103154 2.911227 3.101606 57.409838 57.412898 57.413889 57.406523 57.407801 57.410914 57.398716 57.381034 57.377156 57.392136 57.392570 57.394272 57.386297 80.073899 5.564722918187D+02 PT2108.900S 2017-10-24T17:22:03.000+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 28 29 30 31 N C C 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 H H H -0.591925 -0.316823 -0.456536 -0.378608 -0.410753 -0.560805 0.590832 -0.580790 0.375477 -0.411774 -0.404445 -0.225299 -0.231957 -0.249380 0.209872 0.201076 0.209364 0.215669 0.200680 0.203707 0.203276 0.223566 0.230812 0.246575 0.266201 0.261157 0.245119 0.248903 0.227504 0.228439 0.230865 0.00000 -9.90154 -9.90091 -9.89916 -9.89906 -9.89308 -9.88809 -9.88409 -9.88390 -9.88044 -0.80338 -0.77206 -0.73166 -0.70137 -0.66919 -0.66204 -0.65219 -0.59479 -0.54671 -0.54120 -0.52962 -0.50544 -0.46885 -0.44545 -0.43379 -0.42318 -0.40911 -0.39436 -0.38957 -0.38084 -0.36735 -0.36431 -0.36148 -0.33874 -0.33353 -0.31781 -0.31510 -0.30480 -0.29703 -0.29153 -0.27611 -0.26915 -0.25649 -0.24264 -0.22050 -0.18899 -0.17308 -0.05183 -0.03239 0.01340 0.07160 0.09648 0.09949 0.10898 0.11133 0.12099 0.12551 0.13147 0.13248 0.13670 0.14265 0.14517 0.16262 0.16463 0.16857 0.17778 0.18806 0.19337 0.19598 0.20922 0.21349 0.21969 0.22204 0.22920 0.22984 0.23728 0.24716 0.25456 0.27267 0.27427 0.28561 0.29592 0.30356 0.30468 0.32190 0.32784 0.33729 0.34173 0.35244 0.35663 0.36690 0.37247 0.38336 0.39600 0.40083 0.40206 0.40742 0.42406 0.42648 0.43192 0.44015 0.44829 0.45146 0.46629 0.47601 0.48637 0.50271 0.50757 0.52334 0.53737 0.55955 0.56990 0.57542 0.59150 0.61023 0.61393 0.63319 0.64301 0.65548 0.68306 0.69139 0.73776 0.74993 0.76834 0.77787 0.85427 0.88117 0.91307 0.93294 0.94796 0.95248 0.97038 0.98622 0.99120 1.00925 1.01490 1.03535 1.04199 1.05442 1.09450 1.11946 1.12713 1.13319 1.15925 1.17088 1.18801 1.22970 1.25591 1.26724 1.28437 1.33054 1.35222 1.40300 1.42615 1.48921 1.52098 22.32953 22.47617 22.54408 22.55790 22.59056 22.62725 22.63844 22.66305 22.67882 22.68703 22.71096 22.77961 22.78644 31.48235 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.96801 -9.92535 -9.91157 -9.90243 -9.90175 -9.90154 -9.90091 -9.89916 -9.89906 -9.89308 -9.88809 -9.88409 -9.88390 -9.88044 -0.80338 -0.77206 -0.73166 -0.70137 -0.66919 -0.66204 -0.65219 -0.59479 -0.54671 -0.54120 -0.52962 -0.50544 -0.46885 -0.44545 -0.43379 -0.42318 -0.40911 -0.39436 -0.38957 -0.38084 -0.36735 -0.36431 -0.36148 -0.33874 -0.33353 -0.31781 -0.31510 -0.30480 -0.29703 -0.29153 -0.27611 -0.26915 -0.25649 -0.24264 -0.22050 -0.18899 -0.17308 -0.05183 -0.03239 0.01340 0.07160 0.09648 0.09949 0.10898 0.11133 0.12099 0.12551 0.13147 0.13248 0.13670 0.14265 0.14517 0.16262 0.16463 0.16857 0.17778 0.18806 0.19337 0.19598 0.20922 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15932 0.83117 0.82839 0.79660 0.93943 0.95007 1.18339 0.16190 0.24808 0.52671 1.17438 0.81407 0.72664 0.65086 0.87713 0.81778 0.88563 0.10532 0.08654 0.12782 1.17431 0.81419 0.72453 0.63771 0.88584 0.88179 0.88473 0.15307 0.15981 0.13737 1.17429 0.81428 0.72306 0.62671 0.87770 0.90981 0.87046 0.13044 0.14772 0.09872 1.17431 0.81423 0.72381 0.62840 0.85688 0.87525 0.91595 0.06189 0.15861 0.19847 1.17424 0.81414 0.71969 0.69037 0.91608 0.88271 0.88258 0.18544 0.12808 0.16787 1.17448 0.81391 0.75518 0.40151 0.91087 0.76551 0.86629 -0.14832 0.11102 -0.16955 1.17437 0.81394 0.74375 0.61504 0.90691 0.80236 0.90653 0.05338 0.27984 0.23145 1.17440 0.81393 0.75822 0.42109 0.90670 0.77171 0.91019 -0.10164 0.16196 -0.23968 1.17440 0.81404 0.75212 0.55347 0.91095 0.77187 0.92551 0.06342 0.23593 0.19589 1.17439 0.81400 0.75214 0.55860 0.91899 0.77786 0.91207 0.09534 0.24563 0.14288 1.17442 0.81414 0.75416 0.52982 0.91646 0.76813 0.91972 0.07054 0.24099 0.05192 1.17442 0.81413 0.75432 0.52651 0.90921 0.76748 0.92751 0.00702 0.22908 0.13943 1.17442 0.81417 0.75464 0.53210 0.92692 0.77061 0.90503 0.14764 0.22976 -0.01055 0.51867 0.27608 0.51489 0.28676 0.51295 0.27929 0.51163 0.27352 0.51501 0.28614 0.51546 0.28207 0.51360 0.28331 0.50818 0.26905 0.51570 0.25401 0.51476 0.27137 0.50184 0.22509 0.50292 0.22847 0.51652 0.25225 0.51794 0.23169 0.51653 0.25987 0.51651 0.25948 0.51614 0.25661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N C C 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 H H H -0.625068 -0.266174 -0.453353 -0.373174 -0.407790 -0.561196 0.519102 -0.527566 0.423137 -0.397593 -0.391895 -0.240293 -0.249113 -0.244730 0.205254 0.198345 0.207764 0.214851 0.198846 0.202466 0.203091 0.222774 0.230293 0.213876 0.273076 0.268614 0.231230 0.250376 0.223596 0.224010 0.227244 0.00000 -3.28193912e-01 2.05494142e-01 2.59371573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8342 0.5223 0.6593 1.1846 -76.9471 -84.7427 -80.0368 -3.7749 -3.2172 0.3558 3.6284 -4.1672 0.5387 -3.7749 -3.2172 0.3558 32.2112 22.9000 -0.2864 -15.1135 3.2847 8.5447 20.6499 2.4197 0.6248 -10.0532 -3639.9960 -453.8429 -570.3045 -120.2261 -117.5042 -37.4120 -50.9436 -62.6245 -56.8525 -739.5539 -727.2569 -188.7520 -18.0949 -29.5379 -0.9075 0 -559.5438471 4.417E-9 3.238E-5 2.697643,-3.0981789,0.4005359,-2.8065405,-2.391932,0.2645613 C01 [X(C13H17N1)] -0.3281939 0.2054941 0.2593716 @ -0.000034566 0.000054717 -0.000073642 0.000104445 -0.000099182 0.000069387 -0.000031205 -0.000005101 0.000032226 -0.000074712 0.000004369 -0.000057227 0.000030859 -0.000023797 0.000001732 0.000002886 -0.000012326 -0.000080148 -0.000073796 0.000047966 0.000015873 0.000122138 0.000016166 -0.000008613 -0.000026945 -0.000031875 0.000050678 0.000004135 0.000000069 -0.000034197 0.000001437 0.000017623 -0.000019001 -0.000002200 0.000003398 -0.000006735 0.000003934 0.000004014 0.000009980 -0.000021515 0.000010067 -0.000002051 -0.000015571 -0.000000077 -0.000018699 0.000001530 -0.000011398 -0.000006982 -0.000002813 -0.000022669 -0.000007746 0.000027064 0.000007621 0.000026151 0.000029788 -0.000012580 0.000009243 -0.000001984 0.000029246 -0.000011662 -0.000006505 0.000007220 -0.000006670 -0.000006277 -0.000000488 0.000014797 -0.000009756 -0.000009342 0.000037611 -0.000042759 -0.000011865 -0.000003667 0.000014447 0.000016564 0.000018422 -0.000007565 -0.000000789 0.000042589 0.000002316 -0.000011374 0.000000725 0.000023742 0.000018376 0.000010435 -0.000002665 -0.000004544 -0.000004201 -0.000008511 0.000014188 0.000000693 0.000000627 0.000005803 0.000000701 170.14579999999995 AuxInfo=1/0/N:14,12,13,5,4,10,11,6,3,8,9,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3/rA:31NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s1;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000189201 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,12,13,5,4,10,11,6,3,8,9,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3/rA:31NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s1;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17989.inp" -scrdir="/scratch/" chk=000189201-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189201 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 14 12 12 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000081 0.033457 0.014724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.016136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.3173344691 174 404 174 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,5,4,10,11,6,3,8,9,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3/rA:31NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s1;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485642 0.000000 2.473779 1.553635 0.000000 3.050616 2.568304 1.544766 0.000000 3.658890 2.991615 2.535972 1.543794 0.000000 3.086971 2.574926 2.991317 2.564762 1.557041 0.000000 2.451743 1.534319 2.548699 2.969257 2.538397 1.520208 0.000000 3.438177 2.501145 3.642945 4.266075 3.690470 2.578384 1.369523 0.000000 4.753909 3.938431 4.979561 5.362304 4.434162 3.217974 2.582154 1.482538 0.000000 5.927063 4.954894 5.904506 6.439903 5.526939 4.502303 3.761353 2.503714 1.425421 0.000000 5.213231 4.694390 5.719753 5.771975 4.649308 3.286180 3.220435 2.560698 1.425557 2.439781 0.000000 7.193831 6.294209 7.220463 7.616303 6.543344 5.502339 5.000474 3.811715 2.472719 1.410580 2.822847 0.000000 6.616766 6.090770 7.070921 7.061613 5.822199 4.560832 4.606561 3.847676 2.469441 2.815686 1.411752 2.441571 0.000000 7.497313 6.782923 7.734231 7.892912 6.674640 5.531915 5.350318 4.344694 2.863196 2.448830 2.453362 1.414893 1.414459 0.000000 2.171899 1.117578 2.173769 3.508565 3.943273 3.500467 2.159291 2.550601 4.024710 4.790845 5.026364 6.188076 6.371564 6.873566 0.000000 2.681175 2.187412 1.109693 2.198044 3.507342 4.001794 3.501491 4.538911 5.946367 6.838245 6.717285 8.190881 8.090854 8.751027 2.540436 0.000000 3.418216 2.171608 1.108142 2.181901 2.805211 3.391421 2.842490 3.656204 4.903967 5.606436 5.811400 6.914361 7.082888 7.568611 2.411488 1.782070 0.000000 2.736327 2.835889 2.176075 1.106361 2.175447 2.825923 3.342242 4.708339 5.810459 7.016395 6.053717 8.175909 7.366843 8.334730 3.867211 2.516002 3.091382 0.000000 4.041045 3.525385 2.186490 1.107480 2.190820 3.527242 3.984340 5.216142 6.273499 7.257599 6.709441 8.411420 7.944976 8.721735 4.336624 2.534917 2.508175 1.786804 0.000000 4.433087 4.000251 3.502649 2.191172 1.107187 2.186225 3.486537 4.603807 5.150977 6.273204 5.102362 7.147436 6.146822 7.095405 5.004872 4.359813 3.818779 2.508271 2.536505 0.000000 4.383513 3.389314 2.806318 2.180704 1.109257 2.187086 2.837655 3.710125 4.334858 5.198474 4.728278 6.183853 5.796080 6.447900 4.125579 3.822377 2.619553 3.090874 2.509415 1.782244 0.000000 2.826206 2.886491 3.416894 2.833597 2.173472 1.108643 2.154053 3.241036 3.871574 5.255459 3.679426 6.201740 4.936506 6.074896 3.905519 4.253163 4.084595 2.644411 3.837215 2.471939 3.086435 0.000000 4.091568 3.523454 3.976951 3.511364 2.185784 1.102962 2.176878 2.730768 2.820543 4.053011 2.585436 4.836527 3.694117 4.694591 4.312488 5.032677 4.189580 3.832205 4.352997 2.517091 2.484911 1.788987 0.000000 3.607096 2.622758 3.823370 4.782999 4.482483 3.533756 2.104258 1.102677 2.178260 2.700266 3.432371 4.085478 4.600633 4.871022 2.185405 4.544221 3.738814 5.247375 5.685729 5.482613 4.435482 4.144312 3.810854 0.000000 1.024924 2.116911 3.401107 3.978926 4.350712 3.447976 2.694504 3.369193 4.556900 5.731701 4.932247 6.939171 6.292718 7.187474 2.528882 3.645819 4.244552 3.638475 5.012322 5.090688 5.064965 3.081290 4.299790 3.481487 0.000000 1.025697 2.120316 2.653925 3.310134 4.263833 3.966315 3.376237 4.354611 5.724810 6.839579 6.235488 8.141480 7.639983 8.498931 2.586140 2.420174 3.650045 2.879895 4.126451 4.996803 4.984500 3.677473 5.018673 4.382263 1.704299 0.000000 6.006883 4.898020 5.772084 6.524406 5.796876 4.940040 3.964422 2.692842 2.179198 1.097277 3.434644 2.174380 3.912943 3.440919 4.516127 6.620305 5.337195 7.185400 7.278951 6.658660 5.369313 5.764044 4.674173 2.487094 5.876458 6.825817 0.000000 4.690053 4.433719 5.458145 5.331912 4.251807 2.785772 3.020792 2.795749 2.183595 3.435208 1.094634 3.916397 2.170276 3.439346 4.960285 6.419556 5.744311 5.437752 6.312398 4.588921 4.576484 2.886020 2.172696 3.765986 4.395802 5.711077 4.343983 0.000000 8.094415 7.119001 7.995055 8.477371 7.439115 6.490321 5.911659 4.677923 3.460775 2.174598 3.918887 1.096073 3.437263 2.180649 6.897287 8.935820 7.583449 9.101407 9.220656 8.069956 6.979075 7.240237 5.846564 4.778810 7.850092 9.007576 2.499474 5.012282 0.000000 7.165131 6.798535 7.757476 7.580081 6.289183 5.030821 5.313958 4.730958 3.457307 3.911667 2.173387 3.436601 1.096153 2.179194 7.189332 8.775498 7.860151 7.779722 8.458760 6.445736 6.366978 5.232019 4.109448 5.549550 6.810208 8.188719 5.008881 2.491470 4.346007 0.000000 8.567937 7.874937 8.806268 8.913881 7.641740 6.532779 6.431413 5.440357 3.958942 3.443070 3.446782 2.183722 2.183613 1.095748 7.966674 9.832911 8.621550 9.351750 9.717807 7.985808 7.390147 7.044046 5.635108 5.944249 8.235569 9.574462 4.346979 4.343418 2.516741 2.515075 0.000000 C13H17N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,5,4,10,11,6,3,8,9,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3/rA:31NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s9;s10;s11;s12s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s1;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6139418 0.3299945 0.3138572 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= 7021 NPrTT= 35325 LenC2= 6509 LenP2D= 21995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -559.271554280626 -559.352887694194 -0.081333413568 -559.532984957218 -0.180097263024 -559.533501983201 -0.000517025983 -559.542868880529 -0.009366897328 -559.543627208443 -0.000758327915 -559.543646400868 -0.000019192425 -559.543652060376 -0.000005659507 -559.543803769484 -0.000151709108 -559.543803873420 -0.000000103936 -559.543803928938 -0.000000055518 -559.543803973720 -0.000000044782 -559.543803983120 -0.000000009400 -559.543803983314 -0.000000000194 -559.543803983375 -0.000000000062 -559.543803983380 -0.000000000004 -559.543803983 16 5.564724711083e+02 -2.981661124181e+03 1.024327514620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596616. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.53D-15 1.04D-09 XBig12= 4.34D+02 1.64D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.53D-15 1.04D-09 XBig12= 8.68D+01 2.19D+00. 93 vectors produced by pass 2 Test12= 6.53D-15 1.04D-09 XBig12= 2.84D-01 7.19D-02. 93 vectors produced by pass 3 Test12= 6.53D-15 1.04D-09 XBig12= 8.60D-05 1.01D-03. 47 vectors produced by pass 4 Test12= 6.53D-15 1.04D-09 XBig12= 9.58D-09 7.76D-06. 3 vectors produced by pass 5 Test12= 6.53D-15 1.04D-09 XBig12= 8.87D-13 6.59D-08. 1 vectors produced by pass 6 Test12= 6.53D-15 1.04D-09 XBig12= 4.64D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.984 2.806 122.162 -7.742 16.683 108.099 371.638 2.911 220.567 -27.291 54.132 195.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1603S 2017-10-24T17:29:00.000+02:00 -13.96799 -9.92535 -9.91157 -9.90243 -9.90175 -9.90154 -9.90091 -9.89916 -9.89907 -9.89308 -9.88809 -9.88409 -9.88389 -9.88045 -0.80337 -0.77207 -0.73166 -0.70137 -0.66919 -0.66204 -0.65218 -0.59479 -0.54671 -0.54120 -0.52962 -0.50544 -0.46885 -0.44545 -0.43378 -0.42318 -0.40911 -0.39435 -0.38957 -0.38084 -0.36735 -0.36431 -0.36148 -0.33874 -0.33352 -0.31780 -0.31510 -0.30480 -0.29703 -0.29153 -0.27611 -0.26915 -0.25649 -0.24263 -0.22050 -0.18900 -0.17307 -0.05182 -0.03239 0.01340 0.07160 0.09648 0.09948 0.10898 0.11133 0.12099 0.12552 0.13147 0.13248 0.13671 0.14265 0.14517 0.16262 0.16464 0.16857 0.17778 0.18806 0.19337 0.19598 0.20923 0.21349 0.21969 0.22204 0.22921 0.22986 0.23728 0.24716 0.25456 0.27268 0.27427 0.28562 0.29592 0.30356 0.30469 0.32192 0.32783 0.33729 0.34172 0.35245 0.35663 0.36689 0.37246 0.38335 0.39602 0.40085 0.40208 0.40743 0.42406 0.42648 0.43192 0.44015 0.44828 0.45147 0.46629 0.47601 0.48638 0.50272 0.50757 0.52335 0.53735 0.55955 0.56990 0.57543 0.59152 0.61022 0.61392 0.63319 0.64302 0.65547 0.68305 0.69137 0.73776 0.74992 0.76834 0.77790 0.85427 0.88118 0.91307 0.93294 0.94796 0.95248 0.97039 0.98622 0.99121 1.00925 1.01493 1.03535 1.04198 1.05441 1.09449 1.11946 1.12713 1.13320 1.15925 1.17088 1.18803 1.22970 1.25591 1.26725 1.28437 1.33056 1.35221 1.40299 1.42613 1.48922 1.52097 22.32953 22.47617 22.54408 22.55789 22.59056 22.62725 22.63844 22.66305 22.67881 22.68703 22.71097 22.77961 22.78645 31.48237 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N C C 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 H H H -0.625029 -0.266118 -0.453461 -0.373159 -0.407821 -0.561147 0.519045 -0.527517 0.423403 -0.397670 -0.391977 -0.240321 -0.249133 -0.244760 0.205244 0.198371 0.207783 0.214865 0.198855 0.202463 0.203091 0.222735 0.230269 0.213863 0.273054 0.268596 0.231273 0.250328 0.223608 0.224017 0.227249 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 N C C C C C C C C C C C C C -0.083379 -0.060874 -0.047307 0.040561 -0.002266 -0.108143 0.519045 -0.313653 0.423403 -0.166397 -0.141649 -0.016713 -0.025116 -0.017511 0.00000 -3.17894237e-01 -3.39289470e-01 3.15551898e-02 2.19984048e+02 2.80580918e+00 1.22161760e+02 -7.74216874e+00 1.66825113e+01 1.08098728e+02 -7.5229 -3.0638 -0.0004 -0.0003 0.0004 7.5555 37.0591 53.6219 91.6696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8276 53.5515 91.6650 133.0398 163.3705 215.6334 232.8834 267.0771 274.8089 303.7957 355.9384 389.6674 407.8649 447.1985 487.5733 511.8516 559.6882 607.1524 614.7566 632.2972 680.6443 702.2970 744.7690 777.8116 806.9020 816.6114 847.8070 852.6076 871.3909 892.9630 918.4380 926.4672 969.2377 975.5449 987.5300 991.7381 1010.6063 1025.5621 1027.7815 1075.4478 1084.9352 1088.5582 1108.5330 1144.2583 1171.1893 1188.9244 1195.7392 1206.2205 1223.1565 1247.4015 1269.4310 1306.4143 1315.2597 1320.8379 1330.5334 1341.7143 1349.9026 1359.3868 1372.7657 1394.1381 1437.0759 1451.0447 1460.6368 1461.4030 1474.6210 1481.8043 1580.2001 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