Gaussian 09 GINC-KIMIK2097 CBGUSER 000150073 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:15,16,18,17,14,12,10,13,9,7,8,6,5,11,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s2;s1;s2;s3;s5;;s6s8;s6;s4s8;s5;s10s11;s7;s7;s8;s12;s14s17;s9;s2;s3;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23622.inp" -scrdir="/scratch/" chk=000150073.chk nprocshared=8 mem=21GB #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 000150073 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 4 3 5 20 6 21 11 7 12 9 10 14 15 9 11 16 19 13 22 13 17 23 24 18 25 26 27 28 29 30 31 18 32 33 1.2392 1.3391 1.4121 1.0132 1.4044 1.0144 1.3748 1.3949 1.3949 1.3979 1.3979 1.3948 1.4941 1.3948 1.3949 1.4961 1.0879 1.3948 1.0869 1.3949 1.3949 1.0866 1.088 1.3949 1.0867 1.0951 1.095 1.0956 1.0956 1.0952 1.0951 1.3949 1.086 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|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 3 3 5 2 2 6 1 2 2 7 3 3 9 5 5 14 9 9 11 6 6 8 6 6 13 4 4 8 5 5 17 10 10 11 7 7 18 7 7 7 26 26 27 8 8 8 29 29 30 12 12 18 14 14 17 2 2 2 3 3 3 4 5 5 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 20 20 6 21 21 11 7 12 12 9 10 10 14 15 15 11 16 16 8 19 19 13 22 22 8 13 13 17 23 23 11 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 17 33 33 124.9894 116.7199 117.9756 125.1803 117.2957 117.2042 113.6237 120.7842 119.2224 119.9934 120.2349 120.1921 119.5729 120.0099 121.1314 118.8587 120.0009 118.3127 121.6864 120.2193 119.5238 120.2569 120.203 121.5635 118.2334 121.018 118.9932 119.9887 119.9982 121.9042 118.0974 120.0152 118.9113 121.0735 119.9988 120.9869 119.0143 110.5867 110.5425 111.768 109.5327 107.0975 107.1874 111.8816 110.6529 110.5123 106.9911 107.2571 109.4132 120.0081 120.0231 119.9688 119.9916 120.0185 119.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 20 20 3 3 20 20 2 2 21 21 1 1 2 2 12 12 2 2 7 7 3 3 10 10 3 3 9 9 5 5 15 15 5 5 5 14 14 14 11 11 16 16 9 9 16 16 9 9 9 11 11 11 6 6 22 22 4 4 8 8 5 5 23 23 7 7 25 25 12 12 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 3 3 3 3 5 5 5 5 6 6 6 6 11 11 7 7 7 7 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 9 9 9 9 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 6 21 6 21 7 12 7 12 9 10 9 10 8 13 14 15 14 15 17 23 17 23 8 19 8 19 13 22 13 22 18 25 18 25 26 27 28 26 27 28 6 19 6 19 4 13 4 13 29 30 31 29 30 31 11 24 11 24 10 24 10 24 18 32 18 32 17 33 17 33 14 33 14 33 -123.2377 63.4605 63.3624 -109.9394 -176.8042 3.2217 -3.4799 176.5461 -176.455 3.4703 -3.1477 176.7777 89.918 -89.9996 -179.9517 0.0307 0.0221 -179.9955 179.971 0.1076 -0.0032 -179.8666 179.9332 -0.0148 0.0074 -179.9406 -179.9242 0.1823 0.0016 -179.8918 -0.0138 179.992 -179.9966 0.0092 -59.7793 61.6977 -178.9989 120.2032 -118.3197 0.9836 -0.0014 179.9463 -179.9208 0.0269 -179.9305 -0.0138 -0.0139 179.9028 -3.1201 -122.3242 116.3252 176.9619 57.7578 -63.5927 -0.0167 -179.973 179.8802 -0.0761 179.9413 -0.1034 0.0228 179.9781 -0.024 -179.962 179.8445 -0.0935 -0.0134 -179.9956 179.9809 -0.0012 0.0323 -179.9855 179.9704 -0.0475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8295 LenP2D= 27028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.00D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00442 0.00875 0.01168 0.01433 0.01568 0.01614 0.01630 0.01674 0.01847 0.01972 0.02022 0.02125 0.02141 0.02144 0.02152 0.02156 0.02156 0.02157 0.02157 0.02159 0.02159 0.02167 0.02186 0.02188 0.02437 0.07047 0.07167 0.07247 0.07318 0.14941 0.15620 0.15815 0.15940 0.15986 0.15992 0.16000 0.16000 0.16002 0.16007 0.16010 0.16025 0.16084 0.16172 0.16318 0.21334 0.22048 0.22103 0.22192 0.22494 0.22687 0.23712 0.24446 0.24657 0.24988 0.25066 0.25557 0.25947 0.29180 0.32884 0.33771 0.34176 0.34185 0.34221 0.34229 0.34239 0.34443 0.35025 0.35082 0.35184 0.35201 0.35238 0.35283 0.35377 0.40021 0.42291 0.42353 0.42506 0.43320 0.44403 0.45114 0.45295 0.45546 0.46029 0.46320 0.46484 0.46507 0.46588 0.46913 0.48338 0.50106 0.56160 0.79719 RFO step: Lambda=-8.30516468D-08. 1 2 3 0.00225725 0.00000239 0.00000000 0.00000279 0.00000269 0.00000269 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 R33 R34 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 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 2.45038 2.62916 2.68391 1.93039 2.63903 1.93838 2.71989 2.70355 2.68044 2.69691 2.70041 2.67017 2.87083 2.65563 2.71493 2.86494 2.07425 2.63628 2.06604 2.69622 2.66641 2.06818 2.07136 2.67300 2.07282 2.09500 2.09734 2.08343 2.08549 2.08569 2.08583 2.66893 2.07050 2.06873 2.11841 2.02385 2.07757 2.14151 2.05938 2.07742 2.01089 2.07112 2.10829 2.10365 2.07251 2.11566 2.09495 2.06007 2.10887 2.11421 2.06141 2.10785 2.11392 2.11762 2.08362 2.08194 2.07862 2.07770 2.12680 2.02929 2.15182 2.10207 2.09412 2.08950 2.09941 2.11169 2.12057 2.05091 2.12757 2.06801 2.08760 1.95539 1.95923 1.93264 1.87573 1.87020 1.86587 1.93683 1.93800 1.93752 1.89937 1.89882 1.85073 2.10053 2.08397 2.09867 2.08041 2.09877 2.10400 -1.80979 1.22467 1.71045 -1.53827 -2.91327 0.24512 -0.16164 2.99676 -3.12897 0.00000 0.12080 -3.03341 3.13461 -0.01158 -3.12882 0.00483 -0.00399 3.12967 3.12923 0.00633 0.00475 -3.11815 3.12922 -0.00832 0.00010 -3.13744 -3.12749 0.02613 0.00132 -3.12824 -0.00065 3.14057 -3.13428 0.00694 -1.06018 1.05230 3.13619 2.07323 -2.09747 -0.01359 -0.00335 3.13419 -3.14079 -0.00325 -3.14079 0.00526 -0.00336 -3.14049 -0.00718 -2.12215 2.10677 3.13869 1.02372 -1.03055 0.00062 -3.13581 3.12984 -0.00659 -3.14079 -0.00416 -0.00398 3.13265 -0.00083 -3.13658 3.12197 -0.01378 0.00449 -3.14142 -3.13672 0.00055 -0.00372 -3.14098 3.13198 -0.00528 0.00015 0.00006 -0.00002 0.00000 -0.00004 -0.00001 -0.00007 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00036 0.00003 0.00001 0.00001 -0.00020 -0.00006 -0.00015 0.00001 -0.00005 0.00002 0.00002 -0.00001 -0.00008 -0.00006 0.00010 -0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00019 -0.00008 -0.00005 -0.00001 0.00008 0.00029 0.00003 -0.00011 0.00006 0.00005 0.00003 0.00001 -0.00004 -0.00007 -0.00001 0.00007 0.00005 0.00007 -0.00012 0.00000 0.00005 -0.00006 0.00004 -0.00005 0.00001 -0.00001 0.00009 -0.00008 0.00000 -0.00016 0.00016 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00008 0.00005 -0.00003 0.00007 -0.00008 0.00004 -0.00007 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00212 0.00131 -0.00121 0.00222 -0.00070 -0.00062 -0.00162 -0.00154 0.00121 0.00152 -0.00224 -0.00193 -0.00011 -0.00032 -0.00008 -0.00017 -0.00016 -0.00025 -0.00003 0.00001 0.00005 0.00009 0.00020 0.00004 -0.00011 -0.00028 -0.00009 -0.00003 0.00023 0.00029 0.00012 0.00000 0.00021 0.00009 0.00068 0.00063 0.00062 0.00058 0.00053 0.00053 -0.00013 0.00004 -0.00005 0.00012 0.00004 0.00024 -0.00004 0.00016 0.00041 0.00041 0.00048 0.00049 0.00049 0.00056 -0.00012 -0.00013 -0.00018 -0.00019 0.00010 0.00011 -0.00012 -0.00011 0.00009 0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00014 0.00010 -0.00012 -0.00008 -0.00007 -0.00003 -0.00004 0.00009 0.00003 0.00004 0.00002 0.00002 -0.00013 0.00000 -0.00001 0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00006 -0.00008 0.00008 0.00007 -0.00002 -0.00006 0.00010 -0.00006 -0.00004 0.00001 -0.00002 0.00001 0.00007 -0.00002 -0.00006 -0.00002 -0.00007 0.00010 0.00000 -0.00012 0.00012 -0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00011 -0.00011 0.00002 0.00005 -0.00007 -0.00005 0.00008 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00111 0.00030 -0.00090 0.00051 0.00000 0.00012 -0.00019 -0.00007 0.00100 0.00110 -0.00043 -0.00033 -0.00039 -0.00045 0.00014 0.00015 0.00002 0.00003 -0.00005 -0.00017 0.00008 -0.00005 0.00027 0.00040 0.00017 0.00030 -0.00032 -0.00032 -0.00022 -0.00022 -0.00006 0.00001 -0.00007 0.00000 0.00042 0.00045 0.00044 0.00043 0.00046 0.00045 0.00002 -0.00010 -0.00008 -0.00020 -0.00023 -0.00017 -0.00013 -0.00007 0.00050 0.00052 0.00049 0.00040 0.00042 0.00039 0.00007 0.00004 0.00007 0.00003 0.00018 0.00022 0.00013 0.00016 -0.00014 -0.00005 -0.00001 0.00008 0.00000 0.00003 -0.00007 -0.00004 0.00011 0.00007 0.00001 -0.00002 0.00032 0.00012 0.00005 0.00005 -0.00018 -0.00004 -0.00028 0.00001 -0.00006 0.00006 0.00004 -0.00002 -0.00007 -0.00007 0.00011 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00024 -0.00001 -0.00013 0.00006 0.00012 0.00025 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00006 0.00006 0.00001 -0.00001 0.00000 -0.00004 0.00010 -0.00006 0.00000 -0.00004 0.00004 0.00004 0.00002 -0.00006 -0.00003 0.00006 -0.00003 -0.00006 0.00005 0.00005 0.00000 0.00003 -0.00007 0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00323 0.00162 -0.00212 0.00273 -0.00070 -0.00049 -0.00182 -0.00161 0.00221 0.00263 -0.00267 -0.00226 -0.00050 -0.00077 0.00007 -0.00001 -0.00014 -0.00022 -0.00008 -0.00016 0.00013 0.00005 0.00048 0.00043 0.00007 0.00002 -0.00041 -0.00035 0.00001 0.00007 0.00007 0.00000 0.00015 0.00009 0.00109 0.00108 0.00106 0.00101 0.00100 0.00098 -0.00011 -0.00006 -0.00013 -0.00008 -0.00019 0.00007 -0.00017 0.00009 0.00091 0.00094 0.00097 0.00089 0.00092 0.00095 -0.00005 -0.00009 -0.00011 -0.00016 0.00028 0.00033 0.00001 0.00005 -0.00006 -0.00001 0.00003 0.00007 0.00001 0.00000 0.00007 0.00006 -0.00002 -0.00001 -0.00006 -0.00005 2.45070 2.62928 2.68396 1.93044 2.63885 1.93834 2.71961 2.70355 2.68038 2.69697 2.70045 2.67015 2.87076 2.65556 2.71505 2.86491 2.07424 2.63623 2.06603 2.69623 2.66642 2.06817 2.07136 2.67299 2.07281 2.09498 2.09736 2.08342 2.08549 2.08569 2.08581 2.66891 2.07049 2.06872 2.11818 2.02384 2.07744 2.14157 2.05951 2.07767 2.01086 2.07111 2.10829 2.10366 2.07255 2.11564 2.09492 2.06008 2.10885 2.11423 2.06144 2.10784 2.11389 2.11763 2.08355 2.08200 2.07863 2.07769 2.12680 2.02924 2.15193 2.10200 2.09412 2.08946 2.09946 2.11173 2.12059 2.05085 2.12755 2.06807 2.08757 1.95532 1.95928 1.93269 1.87572 1.87023 1.86580 1.93686 1.93795 1.93755 1.89936 1.89884 1.85072 2.10052 2.08398 2.09867 2.08043 2.09875 2.10400 -1.81302 1.22629 1.70833 -1.53555 -2.91397 0.24463 -0.16346 2.99515 -3.12676 0.00262 0.11813 -3.03567 3.13411 -0.01235 -3.12875 0.00482 -0.00412 3.12945 3.12916 0.00616 0.00489 -3.11811 3.12969 -0.00789 0.00016 -3.13742 -3.12790 0.02579 0.00133 -3.12817 -0.00059 3.14058 -3.13413 0.00703 -1.05909 1.05339 3.13725 2.07423 -2.09648 -0.01261 -0.00345 3.13413 -3.14092 -0.00333 -3.14098 0.00533 -0.00353 -3.14040 -0.00627 -2.12121 2.10774 3.13957 1.02463 -1.02960 0.00058 -3.13590 3.12973 -0.00675 -3.14050 -0.00383 -0.00397 3.13270 -0.00089 -3.13659 3.12200 -0.01371 0.00450 -3.14142 -3.13665 0.00061 -0.00374 -3.14098 3.13192 -0.00533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000017 0.009146 0.002256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.546127e-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 R33 R34 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 4 3 5 20 6 21 11 7 12 9 10 14 15 9 11 16 19 13 22 13 17 23 24 18 25 26 27 28 29 30 31 18 32 33 1.2967 1.3913 1.4203 1.0215 1.3965 1.0257 1.4393 1.4307 1.4184 1.4271 1.429 1.413 1.5192 1.4053 1.4367 1.5161 1.0976 1.3951 1.0933 1.4268 1.411 1.0944 1.0961 1.4145 1.0969 1.1086 1.1099 1.1025 1.1036 1.1037 1.1038 1.4123 1.0957 1.0947 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 6 1 2 2 7 3 3 9 5 5 14 9 9 11 6 6 8 6 6 13 4 4 8 5 5 17 10 10 11 7 7 18 7 7 7 26 26 27 8 8 8 29 29 30 12 12 18 14 14 17 2 2 2 3 3 3 4 5 5 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 20 20 6 21 21 11 7 12 12 9 10 10 14 15 15 11 16 16 8 19 19 13 22 22 8 13 13 17 23 23 11 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 17 33 33 121.3762 115.9581 119.0362 122.6993 117.9938 119.0274 115.2156 118.6666 120.7958 120.5305 118.7462 121.2182 120.0317 118.0335 120.8294 121.1355 118.1102 120.771 121.1184 121.3307 119.3824 119.2865 119.0961 119.0433 121.8568 116.2695 123.2905 120.4395 119.984 119.7198 120.2875 120.9911 121.4996 117.5087 121.901 118.4885 119.6105 112.0354 112.2555 110.732 107.4712 107.1545 106.9065 110.9721 111.0391 111.012 108.8259 108.7946 106.0389 120.3515 119.4027 120.245 119.1986 120.2506 120.5504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 20 20 3 3 20 20 2 2 21 21 1 1 2 2 12 12 2 2 7 7 3 3 10 10 3 3 9 9 5 5 15 15 5 5 5 14 14 14 11 11 16 16 9 9 16 16 9 9 9 11 11 11 6 6 22 22 4 4 8 8 5 5 23 23 7 7 25 25 12 12 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 3 3 3 3 5 5 5 5 6 6 6 6 11 11 7 7 7 7 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 9 9 9 9 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 6 21 6 21 7 12 7 12 9 10 9 10 8 13 14 15 14 15 17 23 17 23 8 19 8 19 13 22 13 22 18 25 18 25 26 27 28 26 27 28 6 19 6 19 4 13 4 13 29 30 31 29 30 31 11 24 11 24 10 24 10 24 18 32 18 32 17 33 17 33 14 33 14 -103.6935 70.1686 98.0013 -88.1366 -166.9183 14.0444 -9.2612 171.7015 -179.277 -0.0003 6.9215 -173.8017 179.5998 -0.6635 -179.2683 0.277 -0.2284 179.317 179.2918 0.3625 0.2724 -178.6569 179.2911 -0.4766 0.0055 -179.7622 -179.1918 1.4972 0.0758 -179.2352 -0.0373 179.9415 -179.5812 0.3976 -60.7441 60.2926 179.6902 118.7871 -120.1763 -0.7787 -0.1918 179.5761 -179.9541 -0.1862 -179.9539 0.3014 -0.1924 -179.9371 -0.4114 -121.59 120.7091 179.8334 58.6548 -59.046 0.0357 -179.6685 179.3264 -0.3778 -179.9539 -0.2383 -0.2279 179.4878 -0.0476 -179.7128 178.8755 -0.7896 0.2575 -179.9902 -179.7211 0.0312 -0.2131 -179.9647 179.4492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 226.1692999999999 AuxInfo=1/0/N:15,16,18,17,14,12,10,13,9,7,8,6,5,11,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s2;s1;s2;s3;s5;;s6s8;s6;s4s8;s5;s10s11;s7;s7;s8;s12;s14s17;s9;s2;s3;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.005055 0.000000 6.175681 1.339125 0.000000 1.239215 6.435750 5.574935 0.000000 8.205370 1.412121 2.440501 7.520284 0.000000 4.802557 2.435712 1.404401 4.170555 3.586313 0.000000 9.177333 2.440546 3.693246 8.550411 1.394937 4.774457 0.000000 3.069766 4.854512 3.705360 2.410882 5.957408 2.421244 7.176688 0.000000 4.304790 3.686314 2.429737 3.679438 4.771127 1.397904 6.045224 1.394826 0.000000 4.286823 2.882048 2.429238 3.663600 3.970277 1.397930 4.909339 2.789877 2.416036 0.000000 2.188889 5.090650 4.200277 1.374823 6.193168 2.795877 7.263953 1.394903 2.415987 2.416194 0.000000 8.616869 2.421348 2.864241 7.791935 1.394855 3.946852 2.415951 6.083088 4.879358 4.541373 6.481600 0.000000 3.044280 4.275869 3.704928 2.386431 5.337615 2.421087 6.249954 2.415921 2.789557 1.394847 1.394921 5.815508 0.000000 10.394017 3.713090 4.855060 9.686009 2.416125 5.953462 1.394824 8.308403 7.167206 6.107231 8.415851 2.789847 7.413478 0.000000 9.149321 2.890894 4.224762 8.689807 2.516630 5.154008 1.494145 7.529677 6.494395 5.055705 7.459806 3.793653 6.330793 2.487924 0.000000 3.358765 6.158846 4.911434 2.890783 7.224578 3.776351 8.503578 1.496119 2.482620 4.285572 2.525181 7.202078 3.799942 9.596875 8.918993 0.000000 9.902837 3.700484 4.258558 9.023693 2.415996 5.312882 2.789608 7.384463 6.215541 5.815715 7.750826 1.394922 7.051283 2.415988 4.283562 8.465257 0.000000 10.721858 4.201978 5.081362 9.898402 2.789944 6.177402 2.415989 8.399006 7.239753 6.493037 8.630328 2.416176 7.764647 1.394936 3.774769 9.579981 1.394924 0.000000 5.136914 3.992538 2.654627 4.564980 4.970328 2.153269 6.302701 2.158318 1.087920 3.400196 3.403652 4.907347 3.877469 7.356721 6.866667 2.679305 6.203167 7.314381 0.000000 6.965024 1.013210 2.009969 6.546478 2.088785 2.825797 2.619759 5.163921 4.109071 2.986240 5.251157 3.324726 4.324181 4.006678 2.498130 6.510889 4.499348 4.769190 4.511684 0.000000 6.689023 2.016941 1.014371 6.109414 2.837651 2.074566 4.123461 3.978988 2.590768 3.325871 4.750591 2.972631 4.492294 5.170925 4.774085 4.950807 4.309436 5.246309 2.377829 2.700932 0.000000 5.088027 2.597701 2.688571 4.520500 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0.000000 5.242544 6.292835 4.926391 3.947991 7.175608 4.061586 8.568460 2.171179 2.635973 4.895883 3.485801 6.917052 4.656345 9.538956 9.172008 1.103592 8.115915 9.359159 2.368153 6.810781 4.751716 5.963260 5.943870 5.607404 10.587099 9.004922 8.966072 10.266641 0.000000 4.050606 6.907618 5.657616 2.816367 7.660160 4.510310 9.056233 2.172099 3.278070 4.894603 2.881601 7.259038 4.229479 9.929382 9.756085 1.103697 8.353327 9.637462 3.520838 7.522614 5.731322 5.968444 6.249022 4.960809 10.988747 9.479348 9.741095 10.830273 1.795039 0.000000 4.053809 6.893851 5.646442 2.823964 7.911745 4.505939 9.243719 2.171819 3.272836 4.893477 2.883783 7.817889 4.231351 10.302788 9.685142 1.103776 9.069227 10.244300 3.510842 7.291526 5.748492 5.970921 6.913991 4.966567 11.312161 9.316365 9.541355 10.780419 1.794753 1.763418 0.000000 9.014099 4.635002 4.943529 8.571451 3.439452 5.510129 3.946012 7.184802 6.273301 5.805679 7.400575 2.170116 6.762323 3.435546 5.465134 8.232140 1.095663 2.180381 6.407459 5.513430 5.028209 5.558916 2.500933 7.272613 4.343174 5.964178 5.980253 5.945672 8.196024 8.322235 9.230380 0.000000 10.663790 5.348372 6.199027 10.382704 3.928254 7.014888 3.458428 9.083108 8.070225 7.119683 9.149375 3.443699 8.230638 2.181603 4.735277 10.295060 2.182860 1.094722 8.258258 5.905546 6.388551 6.523857 4.349840 8.585030 2.507981 5.412208 5.427289 4.735119 10.291814 10.511157 11.210792 2.520670 0.000000 0.9449833 0.1691536 0.1668877 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8337 LenP2D= 27068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.33D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.474794763026 -780.517238878849 -0.042444115823 -775.756324749798 4.760914129050 -780.555486547966 -4.799161798168 -779.166302380158 1.389184167809 -780.741374837236 -1.575072457078 -780.501924811915 0.239450025321 -780.768836673842 -0.266911861927 -780.802098953837 -0.033262279995 -780.804491569817 -0.002392615980 -780.804617195179 -0.000125625362 -780.804639968397 -0.000022773218 -780.804647161588 -0.000007193191 -780.804652271237 -0.000005109649 -780.804654375932 -0.000002104695 -780.804721588304 -0.000067212372 -780.804721875475 -0.000000287171 -780.804721830774 0.000000044702 -780.804722073161 -0.000000242387 -780.804722114818 -0.000000041657 -780.804722116961 -0.000000002143 -780.804722117037 -0.000000000076 -780.804722117021 0.000000000016 -780.804722117 23 7.782254749317e+02 -4.207403951817e+03 1.453616319268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 2818572288 MDV= 2572985343 LenX= 2572985343 LenY= 2572940802 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21320236e+00 2.89821661e-01 8.91736576e-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 32 33 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040626361 -0.032311888 0.030480005 -0.028292845 -0.035194512 -0.003734676 0.027671895 0.032255556 0.003886579 0.027184993 0.016707219 -0.051125698 0.027616687 0.009324820 0.001134693 -0.025781702 -0.002746094 -0.000564979 -0.014345651 -0.021269026 0.004123455 -0.001407039 0.021418423 0.009545473 -0.001286849 0.001866499 0.001838940 -0.000375083 -0.014897716 -0.007796788 -0.048380849 0.004339174 0.013049943 0.001464711 0.018723666 -0.005589225 -0.007013345 -0.008173985 -0.003590168 -0.003076566 0.004503487 -0.002467941 0.000802265 -0.004910352 0.001628314 0.005490309 0.004143059 0.001225965 -0.000775081 0.006323741 -0.002720306 -0.014832721 0.005969061 -0.007928230 0.001118970 0.005251588 0.003034548 -0.001540208 -0.006913841 0.006829491 -0.000215045 0.006437765 0.007599400 -0.005847506 -0.000709394 -0.000161357 0.006900191 0.000391416 0.000998405 0.003213249 -0.003352664 -0.003032752 -0.002614754 -0.006121403 0.001386906 0.007143442 -0.007016218 -0.000248036 0.003819961 -0.003415063 0.008865780 -0.003617505 -0.001515766 -0.000729285 -0.002934697 0.002530849 0.002538138 0.006981633 0.001143381 -0.004635758 0.008089679 -0.000556119 0.001535715 -0.000100723 0.006047530 -0.002554152 -0.005686177 0.001726806 -0.002822400 0.051125698 0.013690744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.855545758190 -780.855595784591 -0.000050026401 -780.855594949897 0.000000834694 -780.855596389576 -0.000001439679 -780.855596577305 -0.000000187729 -780.855596617471 -0.000000040166 -780.855596630782 -0.000000013310 -780.855596631859 -0.000000001077 -780.855596631874 -0.000000000015 -780.855596631891 -0.000000000017 -780.855596632 10 7.769700503350e+02 -4.187894085315e+03 1.444713116482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 2818572288 MDV= 2572985343 LenX= 2572985343 LenY= 2572940802 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767521 -14.077423 -14.064417 -14.063244 -9.978332 -9.958969 -9.937716 -9.926793 -9.923366 -9.920501 -9.919622 -9.918198 -9.911315 -9.910199 -9.909907 -9.908930 -9.903416 -9.893807 -0.993975 -0.955100 -0.824605 -0.791315 -0.763435 -0.716919 -0.709748 -0.701142 -0.671563 -0.639896 -0.631191 -0.617116 -0.573572 -0.551672 -0.546923 -0.532055 -0.511744 -0.492871 -0.488326 -0.438119 -0.428843 -0.423332 -0.410864 -0.399545 -0.396894 -0.392386 -0.386781 -0.380565 -0.373931 -0.362234 -0.357993 -0.353194 -0.347769 -0.337505 -0.334956 -0.321891 -0.317795 -0.308479 -0.292002 -0.282820 -0.277775 -0.237090 -0.226701 -0.204878 -0.189956 -0.148992 -0.118459 -0.048359 -0.040235 -0.031474 -0.015032 0.029752 0.046153 0.087418 0.091658 0.093950 0.097159 0.100466 0.104088 0.113681 0.123356 0.129779 0.138043 0.138596 0.147324 0.152309 0.155028 0.161098 0.166530 0.174196 0.176816 0.185188 0.192924 0.196206 0.206816 0.217962 0.233423 0.234645 0.241427 0.245704 0.252901 0.263816 0.271878 0.275564 0.281999 0.288870 0.291406 0.303902 0.306530 0.325760 0.338613 0.340870 0.344464 0.350578 0.358538 0.363026 0.367749 0.370791 0.373103 0.375436 0.378671 0.383536 0.389611 0.398344 0.401764 0.402545 0.410159 0.419850 0.431354 0.432502 0.442526 0.451896 0.458555 0.483104 0.490369 0.498112 0.503316 0.520630 0.528721 0.545121 0.560771 0.578071 0.579356 0.592874 0.600059 0.606613 0.619236 0.620782 0.631359 0.648071 0.669910 0.672494 0.704019 0.708932 0.722019 0.732800 0.759373 0.762505 0.803597 0.806518 0.838751 0.871350 0.876933 0.907728 0.911952 0.923205 0.938531 0.955012 0.984490 0.988337 1.011109 1.018356 1.028705 1.058983 1.071641 1.076514 1.082824 1.094852 1.105408 1.147700 1.164094 1.199904 1.201539 1.232130 1.283108 1.290780 1.301856 1.328961 1.390702 1.419377 1.455131 1.470954 1.540780 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 1.13274 0.85892 0.98868 0.93435 1.35402 0.98561 0.94269 0.48000 0.28622 0.29688 1.15906 0.83126 0.80889 0.76232 0.95545 1.02448 1.12459 0.18033 0.24138 0.34003 1.15905 0.83126 0.81146 0.74425 0.93690 1.03486 1.13586 0.16075 0.24677 0.36762 1.16030 0.82964 0.94123 0.83156 1.03579 0.90505 0.78855 0.24833 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AuxInfo=1/0/N:15,16,18,17,14,12,10,13,9,7,8,6,5,11,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s2;s1;s2;s3;s5;;s6s8;s6;s4s8;s5;s10s11;s7;s7;s8;s12;s14s17;s9;s2;s3;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000150073 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:15,16,18,17,14,12,10,13,9,7,8,6,5,11,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s2;s1;s2;s3;s5;;s6s8;s6;s4s8;s5;s10s11;s7;s7;s8;s12;s14s17;s9;s2;s3;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25219.inp" -scrdir="/scratch/" chk=000150073-Freq.chk nprocshared=8 mem=21GB #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 000150073 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000200 0.000055 0.070334 0.030035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.234977e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.3552996698 210 492 210 64 64 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 33 33 33 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 0 0 226.1692999999999 AuxInfo=1/0/N:15,16,18,17,14,12,10,13,9,7,8,6,5,11,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s2;s1;s2;s3;s5;;s6s8;s6;s4s8;s5;s10s11;s7;s7;s8;s12;s14s17;s9;s2;s3;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.051683 0.000000 6.365611 1.391292 0.000000 1.296687 6.549547 5.658258 0.000000 7.819723 1.420265 2.451628 7.383940 0.000000 4.988646 2.446474 1.396516 4.262866 3.442451 0.000000 8.911528 2.452221 3.729046 8.594969 1.430655 4.741382 0.000000 3.600391 4.913257 3.726311 2.442553 5.829864 2.469270 7.171354 0.000000 4.747756 3.728330 2.429815 3.726487 4.674605 1.427142 6.034596 1.405300 0.000000 4.168979 2.889233 2.461896 3.790802 3.744405 1.428995 4.854674 2.873284 2.473883 0.000000 2.311537 5.126310 4.220792 1.439305 5.993434 2.824714 7.227456 1.436682 2.437514 2.455941 0.000000 7.771266 2.468178 2.886048 7.277779 1.418428 3.637207 2.473955 5.712772 4.633898 4.025624 5.950236 0.000000 2.774964 4.282809 3.720135 2.522227 5.088349 2.434549 6.186399 2.485305 2.821684 1.395057 1.426776 5.208328 0.000000 9.818589 3.731385 4.882113 9.544268 2.437925 5.842602 1.412991 8.183242 7.079728 5.916114 8.218165 2.815420 7.177445 0.000000 9.319747 2.891119 4.261366 9.067331 2.565609 5.265382 1.519176 7.720918 6.601023 5.282126 7.712206 3.868517 6.603547 2.554268 0.000000 4.153782 6.257063 4.968996 2.857235 7.155865 3.860411 8.533206 1.516060 2.540332 4.389340 2.571733 6.927574 3.879736 9.514417 9.112034 0.000000 8.817354 3.753752 4.292621 8.400852 2.450166 5.010554 2.850382 6.966265 5.956493 5.275844 7.144059 1.411005 6.373509 2.438159 4.369524 8.132649 0.000000 9.794081 4.253704 5.126371 9.476597 2.833551 5.972908 2.471787 8.114155 7.066360 6.111740 8.200893 2.449404 7.276978 1.414491 3.864547 9.357625 1.412336 0.000000 5.719169 4.041697 2.650906 4.605453 4.942041 2.186029 6.307515 2.165370 1.097647 3.463947 3.436370 4.842452 3.919206 7.324740 6.900419 2.739718 6.134751 7.270590 0.000000 7.464436 1.021519 2.055086 7.010981 2.114002 3.041065 2.633009 5.441766 4.287488 3.372954 5.612263 3.378980 4.727095 4.034299 2.490762 6.775862 4.558930 4.828039 4.580235 0.000000 7.037342 2.080276 1.025744 6.194254 2.892957 2.095843 4.142557 4.008796 2.607945 3.379326 4.788949 3.134480 4.527393 5.203489 4.729837 5.020900 4.464570 5.352914 2.384569 2.644179 0.000000 4.860868 2.551200 2.694293 4.696995 3.246668 2.180428 4.130956 3.966177 3.457204 1.093303 3.457783 3.747097 2.179797 5.185014 4.468353 5.482218 4.898578 5.525358 4.355746 2.936245 3.710301 0.000000 7.101983 2.701637 2.561970 6.499322 2.179202 3.053194 3.462368 4.846111 3.817169 3.614148 5.201038 1.094432 4.665584 3.909706 4.742978 5.972262 2.178616 3.441799 3.998444 3.711574 2.724335 3.633173 0.000000 2.443713 4.974172 4.632932 2.732843 5.674980 3.443303 6.624455 3.459514 3.916887 2.178439 2.163759 5.830491 1.096118 7.550929 6.970633 4.734315 6.882024 7.682165 5.014524 5.349493 5.509342 2.544830 5.396543 0.000000 10.709341 4.610822 5.844896 10.498080 3.429816 6.823621 2.162928 9.198740 8.097340 6.826067 9.182893 3.912307 8.079854 1.096891 2.742405 10.553370 3.432095 2.176509 8.349103 4.738387 6.171719 6.013255 5.006568 8.381281 0.000000 8.643229 2.896154 4.239665 8.500526 2.907080 5.009475 2.191051 7.384472 6.395692 4.777470 7.207304 4.242090 6.010105 3.289665 1.108628 8.828017 4.890739 4.517940 6.843657 2.379430 4.898248 3.869041 4.998969 6.259951 3.507940 0.000000 9.597564 2.896908 4.124040 9.233077 2.908090 5.262693 2.194736 7.694965 6.493290 5.507829 7.845425 4.250403 6.860067 3.300971 1.109866 9.007664 4.903510 4.531115 6.656488 2.271129 4.426244 4.842636 5.013106 7.343930 3.520219 1.788764 0.000000 10.276310 3.978242 5.349195 10.085815 3.476977 6.351284 2.170073 8.804222 7.694309 6.305291 8.751552 4.643764 7.596223 2.646126 1.102501 10.204122 4.869245 4.059267 7.987590 3.583210 5.781499 5.431354 5.610378 7.886772 2.369398 1.779206 1.777358 0.000000 5.242544 6.292835 4.926390 3.947991 7.175608 4.061586 8.568460 2.171178 2.635973 4.895883 3.485801 6.917052 4.656345 9.538956 9.172008 1.103593 8.115915 9.359159 2.368153 6.810781 4.751715 5.963259 5.943869 5.607403 10.587099 9.004922 8.966072 10.266641 0.000000 4.050607 6.907618 5.657616 2.816367 7.660160 4.510310 9.056234 2.172099 3.278071 4.894603 2.881602 7.259038 4.229480 9.929382 9.756085 1.103698 8.353327 9.637462 3.520839 7.522615 5.731322 5.968444 6.249022 4.960809 10.988747 9.479349 9.741095 10.830274 1.795039 0.000000 4.053809 6.893851 5.646442 2.823964 7.911745 4.505939 9.243719 2.171818 3.272836 4.893477 2.883783 7.817889 4.231351 10.302788 9.685142 1.103776 9.069227 10.244300 3.510842 7.291526 5.748492 5.970921 6.913990 4.966567 11.312161 9.316366 9.541355 10.780419 1.794753 1.763418 0.000000 9.014099 4.635001 4.943529 8.571451 3.439451 5.510129 3.946012 7.184802 6.273301 5.805679 7.400575 2.170116 6.762323 3.435546 5.465133 8.232140 1.095663 2.180381 6.407459 5.513430 5.028209 5.558916 2.500933 7.272613 4.343173 5.964178 5.980252 5.945672 8.196024 8.322235 9.230381 0.000000 10.663790 5.348372 6.199027 10.382704 3.928254 7.014888 3.458427 9.083108 8.070225 7.119683 9.149374 3.443699 8.230638 2.181603 4.735277 10.295059 2.182860 1.094722 8.258258 5.905545 6.388551 6.523857 4.349841 8.585030 2.507981 5.412208 5.427288 4.735119 10.291814 10.511157 11.210792 2.520670 0.000000 C14H15N3O 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 0 0 226.1692999999999 AuxInfo=1/0/N:15,16,18,17,14,12,10,13,9,7,8,6,5,11,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:33O1NNN2C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;s2;s1;s2;s3;s5;;s6s8;s6;s4s8;s5;s10s11;s7;s7;s8;s12;s14s17;s9;s2;s3;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9449833 0.1691536 0.1668877 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= 9591 NPrTT= 49251 LenC2= 8337 LenP2D= 27068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.33D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.539580633176 -780.641620803084 -0.102040169907 -780.618325546766 0.023295256318 -779.028251747661 1.590073799105 -779.028348494993 -0.000096747332 -778.818971531057 0.209376963936 -775.908840818030 2.910130713027 -772.897961105763 3.010879712268 -780.064308774020 -7.166347668258 -780.590639186995 -0.526330412975 -780.792736783601 -0.202097596606 -780.831373249444 -0.038636465842 -780.854101545638 -0.022728296195 -780.855469716860 -0.001368171221 -780.855577733256 -0.000108016396 -780.855595404532 -0.000017671276 -780.855596295642 -0.000000891110 -780.855596483119 -0.000000187478 -780.855596518026 -0.000000034907 -780.855596530220 -0.000000012194 -780.855596531470 -0.000000001250 -780.855596531884 -0.000000000414 -780.855596531911 -0.000000000027 -780.855596531907 0.000000000004 -780.855596532 24 7.769700653124e+02 -4.187894234510e+03 1.444713272996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284154. IVT= 154204 IEndB= 154204 NGot= 2818572288 MDV= 2572984995 LenX= 2572984995 LenY= 2572940454 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139786. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 1.21D+03 2.34D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 4.61D+02 4.79D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 2.28D+00 1.75D-01. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 2.34D-03 7.02D-03. 72 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 3.99D-07 7.67D-05. 11 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 1.75D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 2.91D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.423 3.106 154.798 13.190 1.953 139.323 621.803 70.020 335.777 96.242 39.719 296.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1702.500S Sun Sep 3 02:11:56 2017 -18.76752 -14.07742 -14.06442 -14.06324 -9.97832 -9.95898 -9.93771 -9.92679 -9.92337 -9.92049 -9.91961 -9.91819 -9.91132 -9.91020 -9.90991 -9.90893 -9.90342 -9.89381 -0.99397 -0.95510 -0.82460 -0.79131 -0.76343 -0.71692 -0.70975 -0.70114 -0.67156 -0.63990 -0.63119 -0.61711 -0.57357 -0.55168 -0.54692 -0.53205 -0.51174 -0.49287 -0.48832 -0.43812 -0.42884 -0.42333 -0.41086 -0.39954 -0.39690 -0.39239 -0.38678 -0.38056 -0.37394 -0.36223 -0.35799 -0.35319 -0.34776 -0.33751 -0.33496 -0.32189 -0.31780 -0.30848 -0.29200 -0.28282 -0.27777 -0.23709 -0.22670 -0.20488 -0.18996 -0.14899 -0.11845 -0.04836 -0.04024 -0.03147 -0.01502 0.02974 0.04615 0.08743 0.09166 0.09395 0.09716 0.10047 0.10409 0.11368 0.12335 0.12978 0.13804 0.13860 0.14732 0.15231 0.15503 0.16109 0.16653 0.17420 0.17682 0.18519 0.19294 0.19621 0.20682 0.21796 0.23342 0.23467 0.24142 0.24572 0.25290 0.26383 0.27189 0.27555 0.28202 0.28885 0.29141 0.30391 0.30653 0.32578 0.33866 0.34087 0.34448 0.35058 0.35855 0.36304 0.36776 0.37075 0.37312 0.37544 0.37867 0.38354 0.38960 0.39835 0.40177 0.40256 0.41014 0.41984 0.43135 0.43254 0.44254 0.45193 0.45858 0.48310 0.49042 0.49812 0.50334 0.52066 0.52875 0.54511 0.56079 0.57806 0.57939 0.59289 0.60008 0.60661 0.61921 0.62079 0.63139 0.64807 0.66994 0.67252 0.70395 0.70893 0.72202 0.73278 0.75937 0.76251 0.80359 0.80653 0.83875 0.87133 0.87693 0.90772 0.91194 0.92321 0.93853 0.95503 0.98450 0.98834 1.01111 1.01832 1.02871 1.05899 1.07165 1.07651 1.08284 1.09488 1.10543 1.14767 1.16413 1.19990 1.20155 1.23212 1.28311 1.29079 1.30184 1.32898 1.39074 1.41938 1.45513 1.47100 1.54082 1.64551 22.27176 22.29127 22.53085 22.53984 22.56681 22.57686 22.61852 22.63273 22.64903 22.65522 22.68767 22.71050 22.77092 22.77802 31.45225 31.48187 31.52594 41.49901 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 32 33 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.260125 -0.427819 -0.428886 0.003775 0.277935 0.516914 0.310744 0.477368 -0.637779 -0.368487 -0.076404 -0.368021 -0.266803 -0.383066 -0.835067 -0.793419 -0.222563 -0.257877 0.233669 0.323239 0.303589 0.267188 0.252126 0.269465 0.227840 0.232954 0.219949 0.243249 0.208735 0.251657 0.250939 0.226383 0.228600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C C C C C C C C C C -0.260125 -0.104580 -0.125298 0.003775 0.277935 0.516914 0.310744 0.477368 -0.404111 -0.101298 -0.076404 -0.115895 0.002662 -0.155225 -0.138915 -0.082088 0.003819 -0.029277 0.00000 -2.47779373e+00 -1.10211410e+00 -1.53552829e+00 2.98423163e+02 3.10610515e+00 1.54797783e+02 1.31903607e+01 1.95268186e+00 1.39322909e+02 -8.2573 0.0002 0.0004 0.0004 2.9853 8.0988 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