Gaussian 09 GINC-KIMIK2124 CBGUSER 000083091 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12709999999998 0 1 AuxInfo=1/0/N:6,7,4,5,13,11,12,9,10,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28NN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5193.inp" -scrdir="/scratch/" chk=000083091.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083091 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 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 4 5 3 8 6 14 15 7 16 17 18 19 20 21 22 23 9 10 11 24 12 25 13 26 13 27 28 1.37 1.4528 1.4488 1.2504 1.3986 1.5193 1.0956 1.0953 1.5194 1.0954 1.0966 1.0945 1.0949 1.0944 1.0951 1.095 1.0941 1.3949 1.3948 1.395 1.0868 1.3948 1.087 1.3949 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 2 1 1 1 6 6 14 1 1 1 7 7 16 4 4 4 18 18 19 5 5 5 21 21 22 3 3 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 5 3 8 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 122.464 115.6756 118.582 114.3923 109.9579 111.1824 108.951 108.9485 110.5018 110.3534 106.7846 111.1811 109.3228 109.0477 110.8094 109.2449 107.1332 111.6847 111.1375 110.1553 107.6976 107.929 108.0972 110.9226 111.1435 110.3846 107.7326 108.3107 108.2362 120.0056 119.9947 119.9996 119.9942 120.5467 119.4591 120.0084 120.5491 119.4425 120.0038 119.998 119.9982 119.999 120.0089 119.992 119.9951 119.9989 120.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 2 5 5 5 2 2 2 4 4 4 1 2 2 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 3 3 10 10 3 3 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 4 4 4 4 4 4 5 5 5 5 5 5 3 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 3 6 14 15 6 14 15 7 16 17 7 16 17 8 9 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 30.0056 -170.7682 67.2458 -170.7348 -54.586 -91.4068 30.6125 146.7614 108.5111 -128.8315 -12.0029 -91.4135 31.2439 148.0725 -179.9316 90.0 -89.88 -61.2309 59.0657 178.8455 177.6548 -62.0485 57.7313 59.7797 -179.9237 -60.1439 -59.1115 60.7211 -179.1699 179.0927 -61.0748 59.0342 61.2861 -178.8813 -58.7723 -179.8769 0.1319 0.003 -179.9881 179.8899 -0.1318 0.0099 179.9882 -0.0226 -179.9971 179.9686 -0.0059 -0.0034 179.991 -179.9819 0.0125 0.0292 -179.9891 -179.9963 -0.0146 -0.0162 -179.9979 179.9894 0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5448 LenP2D= 18282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.18D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00287 0.00502 0.00512 0.00632 0.00740 0.02136 0.02145 0.02154 0.02156 0.02157 0.02160 0.02172 0.02193 0.02641 0.03929 0.04254 0.04652 0.05291 0.05524 0.05598 0.05633 0.05745 0.05805 0.07918 0.09492 0.09762 0.12826 0.12945 0.15022 0.15776 0.15941 0.15957 0.15992 0.16004 0.16019 0.16037 0.16065 0.16094 0.16213 0.21332 0.21818 0.21966 0.23247 0.23693 0.25018 0.25803 0.27111 0.30491 0.30634 0.31528 0.33583 0.34078 0.34135 0.34178 0.34224 0.34233 0.34255 0.34320 0.34350 0.34593 0.35176 0.35231 0.35253 0.35281 0.35317 0.36256 0.38904 0.41616 0.42237 0.42747 0.45907 0.46385 0.46775 0.47415 0.51095 0.56872 0.77573 RFO step: Lambda=-2.31078232D-08. 1 2 3 0.00167105 0.00000184 0.00000000 0.00000136 0.00000010 0.00000010 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 2.57368 2.79862 2.78429 2.49341 2.70738 2.92027 2.08850 2.08816 2.91972 2.09217 2.08396 2.08309 2.08820 2.08902 2.08575 2.08858 2.08899 2.69360 2.68468 2.66222 2.06795 2.66628 2.06998 2.67844 2.07222 2.67330 2.07111 2.07055 2.14967 2.01355 2.11916 1.98907 1.97974 1.96714 1.87439 1.87549 1.93444 1.91036 1.89993 1.97580 1.89326 1.86352 1.92202 1.92320 1.88292 1.91920 1.94391 1.91975 1.89882 1.89291 1.88821 1.92656 1.94680 1.92236 1.88971 1.89376 1.88318 2.19118 2.01116 2.08085 2.09225 2.07898 2.11196 2.10323 2.06263 2.11732 2.10773 2.08670 2.08875 2.09802 2.08951 2.09566 2.08429 2.09869 2.10020 -0.01678 -3.11562 1.45192 -2.69578 -0.65419 -1.73493 0.40055 2.44214 1.73425 -2.41018 -0.38507 -1.36542 0.77334 2.79845 3.12868 0.00522 -3.13798 -1.07395 1.03235 3.12569 3.10788 -1.06901 1.02434 1.01207 3.11837 -1.07146 -1.06345 1.03823 3.12888 3.09704 -1.08446 1.00619 1.02193 3.12362 -1.06893 3.13957 -0.00200 -0.00036 3.14125 -3.14037 0.00170 -0.00028 -3.14139 0.00068 -3.14135 -3.14094 0.00022 0.00060 -3.14120 -3.14149 -0.00010 -0.00035 3.14127 -3.14151 0.00011 -0.00029 3.14127 3.14151 -0.00011 -0.00007 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00008 0.00006 -0.00005 -0.00014 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00010 -0.00003 0.00002 -0.00006 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00001 0.00001 0.00006 -0.00002 0.00006 -0.00011 0.00004 -0.00002 0.00004 0.00007 -0.00020 0.00000 0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00006 0.00007 -0.00007 0.00000 -0.00002 -0.00005 0.00011 -0.00005 -0.00005 0.00000 -0.00004 0.00004 0.00005 -0.00020 0.00015 0.00004 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00004 0.00043 -0.00023 -0.00056 -0.00067 -0.00068 0.00014 0.00002 0.00002 0.00218 0.00226 0.00224 0.00153 0.00162 0.00159 -0.00006 0.00001 0.00021 -0.00012 -0.00009 -0.00015 -0.00006 -0.00003 -0.00009 0.00001 0.00005 -0.00001 0.00008 0.00017 0.00011 -0.00004 0.00005 -0.00002 -0.00012 -0.00002 -0.00009 0.00017 0.00020 -0.00004 -0.00001 -0.00016 -0.00016 0.00003 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00007 0.00001 -0.00006 0.00002 -0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00004 0.00008 -0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00009 -0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00007 -0.00002 0.00000 0.00003 0.00013 -0.00006 -0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00013 0.00012 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00031 -0.00060 -0.00052 -0.00053 -0.00016 -0.00009 -0.00009 0.00097 0.00102 0.00103 0.00058 0.00063 0.00063 -0.00018 -0.00005 -0.00019 0.00000 -0.00002 0.00000 -0.00004 -0.00007 -0.00005 -0.00008 -0.00011 -0.00009 0.00010 0.00013 0.00012 -0.00006 -0.00002 -0.00003 0.00002 0.00005 0.00004 -0.00008 -0.00012 0.00006 0.00002 0.00011 0.00011 -0.00002 -0.00002 -0.00001 -0.00011 0.00003 -0.00008 -0.00008 0.00005 -0.00008 0.00006 -0.00009 -0.00007 0.00002 0.00004 0.00013 0.00011 0.00000 -0.00002 -0.00008 0.00003 0.00004 -0.00003 -0.00014 0.00004 -0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00008 0.00000 0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00008 0.00008 0.00005 -0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00007 0.00020 -0.00026 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00008 0.00010 -0.00007 0.00001 -0.00004 -0.00007 -0.00002 0.00007 -0.00005 0.00001 0.00000 0.00000 0.00005 -0.00018 0.00013 0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00004 0.00004 0.00052 -0.00054 -0.00115 -0.00119 -0.00120 -0.00002 -0.00006 -0.00007 0.00315 0.00329 0.00326 0.00211 0.00225 0.00222 -0.00024 -0.00004 0.00003 -0.00012 -0.00011 -0.00015 -0.00011 -0.00009 -0.00013 -0.00007 -0.00006 -0.00010 0.00018 0.00030 0.00023 -0.00010 0.00002 -0.00005 -0.00010 0.00003 -0.00005 0.00008 0.00008 0.00002 0.00001 -0.00005 -0.00006 0.00001 0.00000 0.00001 -0.00008 0.00002 -0.00007 -0.00007 -0.00001 -0.00006 0.00000 -0.00006 -0.00009 0.00002 0.00000 0.00009 0.00012 0.00004 0.00006 2.57360 2.79865 2.78433 2.49338 2.70724 2.92031 2.08847 2.08817 2.91968 2.09222 2.08395 2.08307 2.08820 2.08903 2.08575 2.08857 2.08899 2.69361 2.68476 2.66222 2.06797 2.66622 2.07000 2.67843 2.07223 2.67333 2.07111 2.07055 2.14959 2.01362 2.11920 1.98904 1.97977 1.96717 1.87438 1.87550 1.93440 1.91038 1.89992 1.97587 1.89346 1.86326 1.92198 1.92322 1.88293 1.91920 1.94390 1.91975 1.89884 1.89293 1.88818 1.92664 1.94690 1.92229 1.88972 1.89372 1.88311 2.19115 2.01123 2.08080 2.09225 2.07898 2.11196 2.10328 2.06245 2.11745 2.10775 2.08671 2.08872 2.09799 2.08954 2.09566 2.08429 2.09865 2.10024 -0.01625 -3.11617 1.45076 -2.69697 -0.65540 -1.73496 0.40049 2.44206 1.73740 -2.40689 -0.38180 -1.36331 0.77558 2.80067 3.12844 0.00518 -3.13795 -1.07408 1.03224 3.12554 3.10777 -1.06910 1.02421 1.01200 3.11832 -1.07156 -1.06327 1.03853 3.12910 3.09694 -1.08443 1.00614 1.02183 3.12364 -1.06897 3.13966 -0.00193 -0.00034 3.14126 -3.14042 0.00165 -0.00026 -3.14138 0.00069 -3.14143 -3.14092 0.00015 0.00053 -3.14121 -3.14155 -0.00011 -0.00042 3.14119 -3.14149 0.00012 -0.00019 3.14139 3.14155 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000009 0.007748 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.117932e-08 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 4 5 3 8 6 14 15 7 16 17 18 19 20 21 22 23 9 10 11 24 12 25 13 26 13 27 28 1.3619 1.481 1.4734 1.3195 1.4327 1.5453 1.1052 1.105 1.545 1.1071 1.1028 1.1023 1.105 1.1055 1.1037 1.1052 1.1054 1.4254 1.4207 1.4088 1.0943 1.4109 1.0954 1.4174 1.0966 1.4146 1.096 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 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 2 2 4 1 2 1 1 1 6 6 14 1 1 1 7 7 16 4 4 4 18 18 19 5 5 5 21 21 22 3 3 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 5 3 8 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 123.1672 115.3677 121.4187 113.9653 113.431 112.709 107.3946 107.4574 110.8352 109.4558 108.8581 113.2051 108.4759 106.7716 110.1236 110.1912 107.8833 109.962 111.3779 109.9935 108.7944 108.4559 108.1864 110.3838 111.5434 110.1433 108.2726 108.5043 107.8983 125.5452 115.2308 119.224 119.8769 119.1169 121.0062 120.5064 118.1798 121.3138 120.764 119.5592 119.6768 120.2075 119.7199 120.0726 119.4212 120.2461 120.3327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 2 2 2 5 5 5 2 2 2 4 4 4 1 2 2 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 3 3 10 10 3 3 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 4 4 4 4 4 4 5 5 5 5 5 5 3 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 3 6 14 15 6 14 15 7 16 17 7 16 17 8 9 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 -0.9612 -178.5121 83.1888 -154.4568 -37.4826 -99.4044 22.95 139.9242 99.3649 -138.0933 -22.0627 -78.2329 44.309 160.3395 179.2604 0.2992 -179.7928 -61.5331 59.1492 179.0891 178.0682 -61.2496 58.6904 57.9875 178.6697 -61.3904 -60.9312 59.4865 179.2716 177.4475 -62.1348 57.6503 58.5523 178.97 -61.2449 179.8842 -0.1147 -0.0206 179.9806 -179.9302 0.0975 -0.0158 -179.9882 0.0388 -179.9861 -179.9624 0.0127 0.0345 -179.9774 -179.9941 -0.0059 -0.0203 179.9817 -179.9954 0.0065 -0.0164 179.9817 179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12709999999998 AuxInfo=1/0/N:6,7,4,5,13,11,12,9,10,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28NN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.369960 0.000000 2.203428 1.250382 0.000000 1.452765 2.474652 2.736793 0.000000 1.448840 2.386609 3.501140 2.494719 0.000000 2.452329 3.093220 3.279532 1.519310 3.313090 0.000000 2.449147 3.370088 4.332110 3.312863 1.519358 4.482634 0.000000 3.438837 2.171030 1.398603 4.106447 4.549843 4.433567 5.384333 0.000000 4.268452 3.034067 2.419271 4.792809 5.323117 4.677805 6.389971 1.394851 0.000000 4.268339 3.032922 2.419108 5.093435 5.226435 5.670046 5.759728 1.394816 2.415917 0.000000 5.568457 4.264213 3.694076 6.177433 6.525743 6.049957 7.540304 2.415978 1.394962 2.789608 0.000000 5.568334 4.263400 3.693906 6.413387 6.447130 6.846061 7.014180 2.415964 2.789800 1.394782 2.415969 0.000000 6.115743 4.761320 4.188394 6.873253 7.014441 7.006849 7.812934 2.789793 2.416135 2.415917 1.394897 1.394893 0.000000 2.084408 3.353463 3.741773 1.095628 2.584924 2.162108 3.052424 5.126905 5.873012 6.014050 7.251518 7.366108 7.903733 0.000000 2.084166 2.737224 2.518629 1.095348 3.339875 2.160028 3.913160 3.878838 4.672582 4.773022 6.029786 6.107810 6.640372 1.758778 0.000000 2.085513 3.158639 4.207358 2.592828 1.095414 3.057265 2.165852 5.307719 5.908737 6.140040 7.154286 7.346481 7.791975 2.448687 3.621940 0.000000 2.082944 2.420041 3.664219 3.347418 1.096588 3.928646 2.146923 4.425299 5.085436 5.026938 6.150392 6.102178 6.596765 3.619903 4.152769 1.763570 0.000000 2.745762 2.870729 2.821622 2.176037 3.791325 1.094512 5.065410 3.741108 3.753770 5.075572 5.094409 6.133751 6.141617 3.081824 2.519777 3.726828 4.179723 0.000000 2.721181 3.437659 3.937545 2.169558 3.113380 1.094942 4.409697 5.007133 5.155733 6.240089 6.477737 7.370054 7.471970 2.528619 3.076176 2.565672 3.611781 1.767903 0.000000 3.396538 4.094048 4.095662 2.156848 4.238154 1.094443 5.258100 5.248429 5.442855 6.484966 6.798117 7.657866 7.792540 2.486358 2.499244 3.873309 4.950763 1.770105 1.772340 0.000000 2.715983 3.271282 4.121133 3.760722 2.167053 5.039429 1.095125 5.017323 6.156963 5.141528 7.204481 6.358579 7.291662 3.696983 4.128567 3.078563 2.502409 5.460706 5.118539 5.857306 0.000000 2.731568 3.866947 4.629595 3.122762 2.169692 4.413713 1.094965 5.830328 6.875889 6.250171 8.101574 7.577690 8.408872 2.567355 3.608217 2.527028 3.067266 5.145091 4.460974 4.998376 1.768812 0.000000 3.394607 4.258460 5.315486 4.249430 2.159548 5.271388 1.094130 6.288122 7.230017 6.624660 8.327768 7.808002 8.584898 3.885450 4.944403 2.502408 2.477698 5.893097 5.010475 6.039398 1.774627 1.773663 0.000000 4.187395 3.159447 2.660907 4.494517 5.243068 4.053859 6.473476 2.160497 1.086826 3.404482 2.149031 3.876591 3.397353 5.578305 4.484352 5.639336 5.071817 3.031156 4.479146 4.755315 6.422913 6.904759 7.295867 0.000000 4.187258 3.157599 2.660787 5.049943 5.066673 5.894637 5.315017 2.160667 3.404703 1.087039 3.876611 2.148867 3.397254 5.840204 4.669260 6.064081 4.966777 5.477537 6.488643 6.692003 4.559840 5.746962 6.186404 4.308852 0.000000 6.339995 5.088259 4.570485 6.864831 7.262167 6.522596 8.383601 3.400114 2.154098 3.875604 1.085996 3.400112 2.154042 7.948843 6.771444 7.787317 6.850198 5.498767 6.880896 7.214050 8.125821 8.954815 9.136459 2.472437 4.962604 0.000000 6.339962 5.087203 4.570426 7.239643 7.136322 7.797879 7.527767 3.400275 3.875943 2.154174 3.400208 1.086143 2.154094 8.134260 6.894891 8.099465 6.773180 7.141063 8.326261 8.611088 6.754623 8.098248 8.280101 4.962731 2.472342 4.297051 0.000000 7.181135 5.819806 5.274458 7.954706 8.031646 8.047722 8.816400 3.875856 3.400320 3.400155 2.154105 2.154177 1.086064 8.986919 7.720931 8.808697 7.552761 7.152912 8.486099 8.823198 8.262952 9.445231 9.550316 4.292704 4.292625 2.480880 2.480965 0.000000 1.6389500 0.3921335 0.3421753 -9.92128 -9.89436 -9.89416 -9.89185 -9.89139 -9.89046 -9.88610 -9.88552 -0.99917 -0.86424 -0.77641 -0.71315 -0.70969 -0.67234 -0.66036 -0.60902 -0.58517 -0.54459 -0.54191 -0.49691 -0.47486 -0.45497 -0.43304 -0.41998 -0.40924 -0.39649 -0.38611 -0.38128 -0.36879 -0.35670 -0.35140 -0.33876 -0.33567 -0.32869 -0.31443 -0.30760 -0.30500 -0.30309 -0.29439 -0.22142 -0.21998 -0.19210 -0.17267 -0.05362 -0.02314 -0.01961 0.08494 0.08993 0.10729 0.10909 0.11596 0.11754 0.12269 0.13458 0.14239 0.14358 0.15180 0.15734 0.16195 0.16592 0.17440 0.18081 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5.481858 5.838109 6.669651 7.228051 7.916315 8.165805 2.600869 3.753424 0.000000 2.079589 2.421127 3.724980 3.434751 1.102782 4.189388 2.186204 4.577817 4.548213 5.936196 5.875124 7.004875 6.986640 3.674873 4.158685 1.786534 0.000000 2.794199 3.114951 2.788958 2.183188 3.969829 1.102326 5.176466 3.923894 5.012934 4.377324 6.190036 5.694657 6.489005 3.104468 2.501479 3.932106 4.430190 0.000000 2.798785 3.708003 3.972810 2.203201 3.364083 1.105029 4.571964 5.254884 6.120855 5.977060 7.419577 7.306312 7.948096 2.566060 3.106905 2.848795 3.972096 1.794740 0.000000 3.465384 4.274463 4.066490 2.185936 4.426105 1.105464 5.317114 5.361760 6.524840 5.732828 7.751488 7.104868 8.013512 2.529151 2.525581 4.150869 5.208849 1.791289 1.790437 0.000000 2.800550 3.218531 4.258863 3.740755 2.189371 5.126082 1.103731 5.115746 5.200020 6.341370 6.460977 7.410730 7.469693 3.590226 4.030457 3.104497 2.522095 5.568400 5.284667 5.883684 0.000000 2.808053 3.840289 4.733403 3.094778 2.205178 4.420069 1.105228 5.919461 6.348148 7.007967 7.700483 8.254471 8.565472 2.448147 3.571536 2.564328 3.113158 5.170618 4.504524 4.954057 1.790170 0.000000 3.464525 4.260616 5.445845 4.287325 2.187585 5.412903 1.105445 6.442973 6.508069 7.723016 7.814307 8.851355 8.898998 3.853075 4.934197 2.514703 2.536563 6.046483 5.222851 6.148767 1.792958 1.787319 0.000000 3.794136 2.500375 2.798628 4.991486 4.317921 5.627887 5.041094 2.178821 1.094314 3.442702 2.184147 3.927219 3.453143 5.812571 4.966784 5.217568 3.734891 5.146593 5.955714 6.606991 4.526023 5.806365 5.713638 0.000000 4.709920 3.878244 2.569995 4.626612 6.120443 4.763420 6.890959 2.165172 3.437910 1.095388 3.915974 2.190228 3.450423 5.633660 3.911307 6.738036 6.284703 3.978183 5.677002 5.133017 6.602305 7.005821 7.935822 4.332696 0.000000 6.220983 4.871823 4.703833 7.263552 6.831300 7.762496 7.475955 3.445244 2.170562 3.917398 1.096572 3.438614 2.179550 8.161401 7.041196 7.718215 6.208391 7.075715 8.177333 8.658629 6.829897 8.219909 8.119489 2.513512 5.012530 0.000000 6.831247 5.716380 4.583160 7.028736 8.106268 7.170454 8.843571 3.448523 3.928939 2.173743 3.441176 1.095983 2.180882 8.045962 6.350400 8.831523 8.020717 6.286635 7.987577 7.602107 8.365603 9.119778 9.825639 5.023181 2.523629 4.347347 0.000000 7.413468 6.086800 5.367811 8.071403 8.386039 8.383306 9.078382 3.939556 3.447958 3.443607 2.184947 2.183424 1.095687 9.068744 7.586015 9.224803 7.990291 7.531382 9.010587 9.066950 8.456425 9.614573 9.899766 4.358094 4.360668 2.512211 2.517189 0.000000 1.6150183 0.3722256 0.3181930 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 157 157 157 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5404 LenP2D= 18102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -553.223935628243 -553.293898454483 -0.069962826240 -553.451434746564 -0.157536292081 -553.448757746863 0.002676999701 -553.473071252352 -0.024313505490 -553.486908035358 -0.013836783005 -553.487255647153 -0.000347611795 -553.487272545105 -0.000016897952 -553.487274296357 -0.000001751253 -553.487522161244 -0.000247864887 -553.487522152713 0.000000008532 -553.487522258917 -0.000000106204 -553.487522294420 -0.000000035503 -553.487522322808 -0.000000028388 -553.487522324435 -0.000000001626 -553.487522324450 -0.000000000015 -553.487522324464 -0.000000000015 -553.487522324 17 5.516190895701e+02 -2.815036035531e+03 9.460836308761e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 4160749568 MDV= 4077698283 LenX= 4077698283 LenY= 4077672242 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.89338033e-01 6.40757538e-02 2.46579144e-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 7 7 7 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 -0.000798742 -0.000893247 0.011063611 0.051630321 -0.039145341 0.038003053 -0.020117862 0.035828398 -0.043390564 -0.001101969 0.000731656 -0.016594666 -0.002305474 -0.003254478 0.009375921 0.000751365 0.009481307 0.003132933 0.004956364 -0.005101323 -0.002161853 -0.016123034 0.001406693 -0.003625633 -0.001125889 0.012462643 0.005613302 -0.000755936 -0.012235713 -0.007809568 -0.003844741 0.006747627 0.004145598 -0.004173535 -0.006876853 -0.003213962 -0.014588229 -0.001855639 0.003688889 0.005345071 -0.003085302 -0.000191739 -0.003256074 0.001125030 -0.005314205 0.007052199 0.004120569 0.003320662 -0.005112691 0.000309637 0.002900397 -0.005801155 0.000501522 -0.000576589 0.003789779 0.000134135 0.006119860 0.002741199 0.005822800 -0.003123273 -0.004488621 -0.003091909 -0.001277342 0.004507542 0.001196517 -0.005414864 0.005178303 -0.004298282 0.004122446 0.005068129 0.004221575 0.000588369 0.005006771 -0.002616243 -0.002960238 -0.002912808 0.004804759 0.003786612 -0.002938944 -0.005674271 -0.001808500 -0.006581338 -0.000766265 0.001601342 0.051630321 0.011763627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -553.515496647106 -553.515504360145 -0.000007713039 -553.515504224366 0.000000135780 -553.515504378446 -0.000000154080 -553.515504389688 -0.000000011241 -553.515504391792 -0.000000002105 -553.515504391871 -0.000000000079 -553.515504391889 -0.000000000017 -553.515504392 8 5.507023706999e+02 -2.783873691550e+03 9.311739783581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 4160749568 MDV= 4077698283 LenX= 4077698283 LenY= 4077672242 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.060644 -14.052401 -14.004861 -9.941629 -9.934221 -9.924020 -9.897169 -9.896590 -9.896439 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0.715795 0.736276 0.737490 0.835848 0.866731 0.883187 0.913851 0.936229 0.945714 0.955257 0.973601 0.991789 1.004452 1.046691 1.051943 1.054976 1.082185 1.092999 1.094493 1.117457 1.126116 1.157214 1.171059 1.184906 1.232984 1.254160 1.300215 1.347689 1.403113 1.484601 1.498621 1.531908 22.289152 22.480594 22.524979 22.555637 22.566792 22.617049 22.642027 22.646422 22.681770 22.780139 31.369164 31.519516 31.585798 22.047500 22.046669 22.045445 15.958808 15.958751 15.955821 15.956179 15.956225 15.957330 15.956365 15.954913 15.955006 15.957365 2.068402 1.955804 1.547383 1.611653 1.489759 1.606975 1.652473 1.658217 1.404418 1.527904 1.541673 1.440400 1.250222 1.225440 1.272421 1.229627 1.135795 1.356749 1.157054 1.342354 1.192884 1.199358 1.250956 1.219302 1.188765 1.462862 1.157603 1.131743 1.230253 1.550371 1.424879 1.375929 1.130556 1.979466 1.675159 1.930754 1.382738 1.731881 1.117089 1.065088 1.801550 1.226795 1.343276 1.231401 1.655731 1.525304 1.148619 1.207288 1.232379 1.080854 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0.01426 -0.02612 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15929 0.83103 0.83606 0.67252 0.90115 1.15058 0.98302 0.02567 0.38068 0.12463 1.16007 0.82996 0.91267 0.86169 0.85087 0.86605 1.08674 -0.01127 0.26821 0.20919 1.15984 0.83011 0.88833 0.85348 0.90849 0.92336 1.04462 0.07043 0.30903 0.19802 1.17431 0.81429 0.73781 0.61365 0.93736 0.89117 0.80720 0.15764 0.09102 0.11459 1.17433 0.81428 0.73878 0.60681 0.88592 0.89922 0.84782 0.13234 0.10340 0.14215 1.17425 0.81440 0.72698 0.67885 0.93933 0.84896 0.91933 0.24309 0.10737 0.20383 1.17426 0.81440 0.72790 0.67248 0.91824 0.86719 0.92107 0.20921 0.12888 0.20993 1.17442 0.81407 0.77138 0.34673 0.84595 0.80435 0.91990 0.00243 0.18949 -0.05373 1.17436 0.81413 0.75194 0.53278 0.92964 0.78087 0.90767 0.04731 0.22768 0.14585 1.17440 0.81410 0.75448 0.54134 0.91865 0.77781 0.91383 0.05237 0.23780 0.17407 1.17442 0.81415 0.75554 0.52415 0.91554 0.77241 0.91369 -0.02060 0.23795 0.11786 1.17442 0.81418 0.75623 0.51466 0.92177 0.77321 0.90893 0.03779 0.22718 0.07855 1.17442 0.81419 0.75505 0.52728 0.93390 0.77747 0.89169 0.14858 0.22406 0.00846 0.51549 0.28127 0.50715 0.23931 0.51424 0.27511 0.51153 0.24607 0.50770 0.23414 0.51042 0.28184 0.50890 0.27745 0.50876 0.25525 0.51066 0.27723 0.50861 0.27325 0.51264 0.22876 0.51335 0.24619 0.51633 0.26381 0.51643 0.26074 0.51617 0.25941 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 N N N 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 -0.064627 -0.034182 -0.185700 -0.339044 -0.345071 -0.656369 -0.643559 0.185002 -0.312219 -0.358845 -0.205126 -0.206941 -0.255095 0.203239 0.253541 0.210650 0.242408 0.258156 0.207737 0.213652 0.235995 0.212105 0.218134 0.258598 0.240456 0.219858 0.222835 0.224413 0.00000 1.21505284e+00 -4.58201774e-02 1.43934225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0884 -0.1165 0.3658 3.1121 -62.1501 -80.9795 -73.4978 0.1964 1.2887 -3.2319 10.0590 -8.7704 -1.2886 0.1964 1.2887 -3.2319 -16.5236 -2.6812 -12.6694 1.8897 -4.1573 -0.4497 -9.7486 -1.9593 -4.2087 4.4562 -3379.8750 -494.8909 -572.1800 -12.8481 -27.8206 -24.0453 163.5140 -50.3739 141.3333 -728.0455 -655.4210 -179.4875 18.0125 -18.4388 -6.3178 0 -553.5155044 8.622E-9 1.593E-5 7.4786292,-6.5205646,-0.9580646,0.1459827,0.9581295,-2.4028591 C01 [X(C10H15N3)] 1.2150528 -0.0458202 0.1439342 @ -0.000063369 -0.000026754 0.000025897 0.000064933 0.000035453 -0.000003641 -0.000020684 -0.000005706 0.000029948 0.000007756 -0.000025565 -0.000001662 0.000005027 -0.000003762 -0.000009704 -0.000003125 0.000004795 -0.000006337 -0.000003465 0.000013128 -0.000007095 0.000042440 0.000011061 -0.000037825 0.000015756 -0.000000607 -0.000009697 -0.000050383 -0.000009634 0.000003903 -0.000004643 0.000006915 0.000009333 0.000013375 0.000008379 -0.000014665 -0.000003829 -0.000000556 0.000001851 -0.000007081 0.000006098 -0.000000468 0.000004332 -0.000010270 -0.000006223 0.000000307 0.000002663 0.000007082 -0.000006603 0.000000980 0.000000378 -0.000000352 -0.000002416 -0.000002694 -0.000001084 -0.000000430 -0.000003779 0.000001802 -0.000004463 -0.000000763 0.000000325 0.000000024 0.000006794 0.000002488 -0.000003006 0.000010065 -0.000001902 0.000000358 0.000007432 -0.000000845 0.000005192 0.000007117 0.000012837 -0.000002110 -0.000003519 -0.000003918 0.000003328 -0.000001873 0.000000407 -0.000001353 -0.000001165 -0.000000504 -0.000001742 0.000001309 162.12709999999998 AuxInfo=1/0/N:6,7,4,5,13,11,12,9,10,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28NN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000083091 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:6,7,4,5,13,11,12,9,10,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28NN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26639.inp" -scrdir="/scratch/" chk=000083091-Freq.chk nprocshared=8 mem=31GB #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 000083091 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 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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| 0.000165 0.000042 0.066661 0.018378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.098663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.4818172800 160 372 160 48 48 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 28 28 28 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 0 162.12709999999998 AuxInfo=1/0/N:6,7,4,5,13,11,12,9,10,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28NN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.361932 0.000000 2.248477 1.319456 0.000000 1.480967 2.501007 2.708377 0.000000 1.473382 2.396895 3.582147 2.576636 0.000000 2.519596 3.303583 3.272271 1.545338 3.506612 0.000000 2.520313 3.347445 4.449168 3.320866 1.545049 4.581692 0.000000 3.537460 2.301507 1.432686 4.140880 4.696982 4.594893 5.505584 0.000000 4.148327 2.786474 2.541397 5.104968 4.967997 5.638590 5.718698 1.425390 0.000000 4.657921 3.577375 2.409587 4.915087 5.952226 5.176110 6.730884 1.420670 2.455068 0.000000 5.553428 4.192213 3.802749 6.453913 6.357589 6.912976 7.058600 2.452957 1.408784 2.820825 0.000000 5.946931 4.757894 3.722585 6.310020 7.154251 6.547415 7.901529 2.458478 2.832961 1.410933 2.445416 0.000000 6.327891 5.010636 4.272473 6.977089 7.334550 7.313348 8.051095 2.843871 2.456889 2.449581 1.417368 1.414650 0.000000 2.096023 3.334228 3.721777 1.105185 2.627628 2.196458 2.982316 5.142099 6.029690 5.941248 7.398820 7.331446 7.975312 0.000000 2.096708 2.654187 2.412960 1.105008 3.373360 2.178681 3.874267 3.760925 4.887547 4.319131 6.150067 5.715384 6.508120 1.797762 0.000000 2.104870 3.215213 4.282911 2.746106 1.107129 3.303078 2.188593 5.481858 5.838109 6.669651 7.228052 7.916315 8.165805 2.600869 3.753424 0.000000 2.079590 2.421127 3.724981 3.434752 1.102782 4.189389 2.186205 4.577818 4.548213 5.936196 5.875124 7.004875 6.986641 3.674874 4.158685 1.786534 0.000000 2.794199 3.114952 2.788958 2.183188 3.969829 1.102326 5.176466 3.923894 5.012934 4.377324 6.190036 5.694656 6.489005 3.104468 2.501478 3.932107 4.430190 0.000000 2.798785 3.708004 3.972811 2.203200 3.364083 1.105029 4.571963 5.254884 6.120855 5.977061 7.419578 7.306312 7.948096 2.566060 3.106904 2.848795 3.972096 1.794740 0.000000 3.465384 4.274463 4.066491 2.185936 4.426105 1.105464 5.317114 5.361761 6.524839 5.732829 7.751489 7.104869 8.013512 2.529151 2.525581 4.150870 5.208849 1.791289 1.790436 0.000000 2.800549 3.218531 4.258864 3.740755 2.189372 5.126082 1.103730 5.115746 5.200021 6.341370 6.460977 7.410731 7.469693 3.590225 4.030457 3.104496 2.522095 5.568399 5.284667 5.883684 0.000000 2.808052 3.840289 4.733403 3.094778 2.205179 4.420069 1.105228 5.919461 6.348148 7.007967 7.700483 8.254471 8.565472 2.448147 3.571536 2.564328 3.113158 5.170618 4.504524 4.954057 1.790169 0.000000 3.464525 4.260616 5.445845 4.287325 2.187585 5.412903 1.105444 6.442973 6.508069 7.723016 7.814307 8.851355 8.898997 3.853075 4.934196 2.514702 2.536562 6.046483 5.222850 6.148766 1.792958 1.787319 0.000000 3.794136 2.500374 2.798628 4.991486 4.317921 5.627888 5.041094 2.178821 1.094315 3.442702 2.184148 3.927220 3.453143 5.812571 4.966784 5.217568 3.734891 5.146594 5.955714 6.606991 4.526023 5.806365 5.713637 0.000000 4.709920 3.878244 2.569995 4.626613 6.120443 4.763421 6.890959 2.165172 3.437909 1.095389 3.915973 2.190227 3.450422 5.633660 3.911307 6.738036 6.284704 3.978183 5.677002 5.133018 6.602305 7.005821 7.935822 4.332696 0.000000 6.220984 4.871823 4.703833 7.263553 6.831300 7.762497 7.475956 3.445244 2.170563 3.917397 1.096572 3.438614 2.179550 8.161402 7.041196 7.718215 6.208391 7.075716 8.177333 8.658630 6.829897 8.219909 8.119489 2.513512 5.012530 0.000000 6.831247 5.716381 4.583160 7.028737 8.106268 7.170454 8.843572 3.448523 3.928939 2.173743 3.441176 1.095983 2.180882 8.045962 6.350400 8.831523 8.020718 6.286635 7.987577 7.602107 8.365603 9.119778 9.825639 5.023182 2.523629 4.347348 0.000000 7.413469 6.086800 5.367811 8.071404 8.386039 8.383307 9.078382 3.939556 3.447958 3.443607 2.184947 2.183424 1.095688 9.068744 7.586015 9.224803 7.990292 7.531382 9.010588 9.066950 8.456426 9.614573 9.899765 4.358095 4.360668 2.512211 2.517189 0.000000 C10H15N3 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 0 162.12709999999998 AuxInfo=1/0/N:6,7,4,5,13,11,12,9,10,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:28NN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6150183 0.3722256 0.3181930 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= 5886 NPrTT= 29721 LenC2= 5404 LenP2D= 18102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -553.245530939461 -553.208307617029 0.037223322432 -553.408627473961 -0.200319856931 -553.408997539087 -0.000370065126 -553.473060262442 -0.064062723355 -553.513102154126 -0.040041891684 -553.514916080346 -0.001813926219 -553.515393450395 -0.000477370050 -553.515403882957 -0.000010432561 -553.515404873423 -0.000000990466 -553.515480013359 -0.000075139936 -553.515480135514 -0.000000122155 -553.515480072051 0.000000063463 -553.515480178901 -0.000000106850 -553.515480200093 -0.000000021192 -553.515480200744 -0.000000000651 -553.515480200802 -0.000000000058 -553.515480200817 -0.000000000014 -553.515480201 18 5.507025167694e+02 -2.783873985249e+03 9.311741709992e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138114. IVT= 97914 IEndB= 97914 NGot= 4160749568 MDV= 4077698015 LenX= 4077698015 LenY= 4077671974 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048460. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 7.78D+02 2.45D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 3.18D+02 3.68D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 7.73D-01 9.98D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 2.36D-04 1.58D-03. 46 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 2.33D-08 1.82D-05. 5 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 1.54D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 5.31D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 389 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.766 0.155 125.699 2.710 13.032 77.766 469.813 16.477 230.582 15.712 42.736 125.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT794.400S 2017-06-12T16:06:08.000+02:00 -14.06064 -14.05240 -14.00485 -9.94163 -9.93422 -9.92401 -9.89716 -9.89658 -9.89644 -9.89487 -9.89213 -9.89126 -9.88797 -0.97035 -0.84336 -0.76261 -0.70607 -0.70536 -0.66403 -0.65406 -0.60482 -0.58629 -0.54448 -0.52803 -0.49113 -0.46786 -0.44759 -0.43055 -0.41132 -0.40139 -0.38972 -0.38492 -0.37336 -0.36271 -0.35435 -0.34667 -0.33814 -0.33442 -0.32343 -0.31425 -0.30953 -0.30315 -0.29603 -0.28908 -0.23848 -0.21551 -0.18209 -0.17383 -0.07109 -0.02544 0.00430 0.08279 0.08838 0.09003 0.10636 0.10739 0.11728 0.11967 0.12685 0.14201 0.14613 0.15102 0.15400 0.15891 0.16446 0.17076 0.17374 0.18016 0.18687 0.19732 0.20155 0.21010 0.22400 0.22854 0.24014 0.24799 0.25742 0.25942 0.27941 0.28386 0.28759 0.28891 0.28957 0.30120 0.33091 0.34286 0.34876 0.35016 0.35627 0.36622 0.36731 0.38816 0.38866 0.39867 0.40008 0.41551 0.41801 0.42168 0.42820 0.44539 0.45111 0.46232 0.47984 0.48595 0.50406 0.55781 0.57635 0.59406 0.62273 0.63476 0.64132 0.65189 0.67307 0.70366 0.71159 0.71582 0.73629 0.73751 0.83587 0.86672 0.88319 0.91385 0.93623 0.94571 0.95525 0.97359 0.99180 1.00446 1.04674 1.05195 1.05499 1.08219 1.09301 1.09449 1.11745 1.12613 1.15723 1.17106 1.18491 1.23300 1.25417 1.30021 1.34769 1.40312 1.48461 1.49863 1.53191 22.28916 22.48059 22.52498 22.55564 22.56680 22.61705 22.64202 22.64643 22.68178 22.78014 31.36917 31.51952 31.58580 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 N N N 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 -0.064656 -0.034223 -0.185732 -0.339145 -0.345068 -0.656324 -0.643528 0.185265 -0.312275 -0.358905 -0.205162 -0.206972 -0.255079 0.203259 0.253562 0.210665 0.242388 0.258149 0.207723 0.213643 0.235981 0.212112 0.218125 0.258602 0.240483 0.219865 0.222846 0.224401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.064656 -0.034223 -0.185732 0.117677 0.107985 0.023191 0.022690 0.185265 -0.053673 -0.118422 0.014703 0.015874 -0.030679 0.00000 -1.21886817e+00 -1.13739615e-01 -2.06018860e-02 2.39766127e+02 1.55066793e-01 1.25699195e+02 2.71004856e+00 1.30318525e+01 7.77664013e+01 -7.9896 -3.4359 0.0004 0.0006 0.0006 8.7511 28.5750 40.5676 60.5745 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 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 28.5656 40.2789 60.3507 79.9463 114.1215 130.3022 201.1035 224.4509 254.3541 285.3104 294.0983 324.8995 349.0243 408.4599 449.3334 488.3235 525.9551 555.8789 610.2567 629.3222 696.6250 745.0647 769.5622 775.4766 797.5297 848.0888 871.5048 923.7228 948.1762 977.8479 984.1419 990.3910 996.8387 1017.3574 1065.7261 1071.4564 1075.9766 1086.9742 1090.7044 1159.6974 1167.3554 1192.4003 1225.8081 1244.5279 1303.4286 1322.3710 1331.2734 1339.6609 1357.9240 1372.7966 1379.2167 1386.9987 1388.1403 1441.0648 1444.3082 1464.9904 1465.5111 1470.5605 1471.0576 1482.7119 1485.7516 1582.4079 1604.9801 2985.7091 2987.9239 2996.2771 3005.1563 3064.2478 3069.3414 3083.2068 3086.6188 3100.0425 3108.6192 3121.3661 3130.9990 3148.4484 3160.2331 3168.2146 3.4825 2.9558 2.8115 3.7299 2.3941 3.9958 1.1417 1.3749 2.0914 4.7670 3.4091 2.9664 3.7233 2.9328 2.8268 4.3192 3.2180 4.2014 6.3570 4.6201 1.8486 2.0480 1.2380 1.7712 1.5382 1.2480 3.6550 1.4699 2.2238 1.3641 6.1066 1.3040 2.7209 2.0952 1.9770 1.8294 1.8049 1.9171 1.7502 1.4262 1.0565 2.1406 2.0209 1.8534 1.3740 1.7375 2.4000 1.2439 1.7756 2.0435 1.3559 1.2429 3.6435 1.9371 1.2447 1.0686 1.1130 1.1836 1.7419 1.0592 1.0510 6.2361 6.2376 1.0355 1.0357 1.0644 1.0586 1.1025 1.0986 1.1004 1.0984 1.1021 1.1009 1.0845 1.0885 1.0928 1.0957 1.0995 0.0017 0.0028 0.0060 0.0140 0.0184 0.0400 0.0272 0.0408 0.0797 0.2286 0.1737 0.1845 0.2672 0.2883 0.3363 0.6068 0.5245 0.7649 1.3948 1.0781 0.5285 0.6698 0.4320 0.6276 0.5765 0.5289 1.6356 0.7390 1.1780 0.7685 3.4847 0.7536 1.5930 1.2777 1.3230 1.2374 1.2312 1.3345 1.2268 1.1301 0.8482 1.7932 1.7891 1.6914 1.3754 1.7901 2.5061 1.3153 1.9291 2.2690 1.5196 1.4087 4.1365 2.3701 1.5299 1.3513 1.4084 1.5080 2.2210 1.3719 1.3669 9.2002 9.4669 5.4386 5.4480 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