Gaussian 09 GINC-KIMIK2064 CBGUSER 000219748 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 238.18329999999986 0 1 AuxInfo=1/0/N:16,13,19,17,18,14,15,9,10,12,11,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3CC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s2;s5s6;s9;s3s4;s1;s11;s11;s12;s14;s15;s17s18;s9;s9;s2;s10;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22972.inp" -scrdir="/scratch/" chk=000219748.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219748 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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 R35 R36 1 1 1 2 2 2 3 3 4 4 5 6 6 6 9 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 5 7 13 8 9 22 7 12 8 12 10 7 8 10 11 20 21 23 14 15 16 24 25 26 17 27 18 28 29 30 31 19 32 19 33 34 1.3756 1.3921 1.4686 1.3724 1.4874 1.0138 1.3772 1.3611 1.3762 1.3841 1.3527 1.4425 1.4276 1.4338 1.5066 1.1181 1.118 1.0773 1.4024 1.4024 1.4928 1.1058 1.1058 1.1078 1.3976 1.0895 1.3976 1.0895 1.1014 1.1015 1.1015 1.3987 1.0892 1.3987 1.0892 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 7 8 8 9 7 8 1 7 7 8 1 1 3 2 2 4 2 2 2 11 11 20 5 5 6 9 9 14 3 3 4 1 1 1 24 24 25 11 11 17 11 11 18 12 12 12 29 29 30 14 14 19 15 15 19 17 17 18 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 7 13 13 9 22 22 12 12 10 8 10 10 3 6 6 4 6 6 11 20 21 20 21 21 6 23 23 14 15 15 4 16 16 24 25 26 25 26 26 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 111.0109 121.3433 127.6457 121.5553 120.447 117.9977 113.9838 118.9859 107.7175 115.9381 105.2947 138.7672 129.1338 105.9363 124.9299 118.934 121.2446 119.8214 109.2799 109.4191 109.4103 111.7786 111.7957 105.0619 110.0406 122.4394 127.52 120.0774 120.0838 119.8388 126.3408 117.6789 115.9803 110.6471 110.6366 109.6903 108.1396 108.8307 108.8457 119.9756 120.0834 119.9409 119.9749 120.0879 119.9371 111.9126 110.8839 110.8827 108.0489 108.0434 106.8724 120.1344 119.874 119.9916 120.1351 119.8731 119.9918 119.9404 120.0295 120.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 13 5 5 13 13 5 5 5 7 7 7 9 9 22 22 8 8 8 22 22 22 12 12 7 7 12 12 8 8 1 1 8 8 10 10 7 7 10 10 7 7 8 8 2 2 20 20 21 21 9 9 15 15 9 9 14 14 3 3 3 4 4 4 11 11 27 27 11 11 28 28 14 14 32 32 15 15 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 7 7 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 7 7 12 12 8 8 12 12 10 10 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 10 3 6 3 6 24 25 26 24 25 26 4 6 4 6 11 20 21 11 20 21 1 6 4 16 2 6 3 16 6 23 1 3 1 3 2 4 2 4 5 23 5 23 14 15 14 15 14 15 17 27 17 27 18 28 18 28 29 30 31 29 30 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 0.0282 179.9046 -179.9909 -0.0292 0.1424 -179.8959 -60.409 59.4207 179.5118 119.4453 -120.7249 -0.6339 0.01 -179.9967 -179.9996 -0.0062 179.7954 57.1056 -57.4992 -0.1953 -122.885 122.5101 179.9543 -0.0008 0.0051 179.9998 179.996 0.0026 -0.0062 179.999 -0.0153 179.9812 -179.9658 -0.0021 0.0187 179.9824 -179.9922 0.0011 0.0305 -179.9762 -0.0023 -179.9986 179.9765 -0.0198 -89.7019 90.21 31.5673 -148.5208 149.0287 -31.0594 -179.785 0.1141 0.3029 -179.798 179.7827 -0.117 -0.3052 179.7952 -0.0222 120.7025 -120.7391 179.973 -59.3022 59.2561 -0.1303 179.8211 179.9705 -0.0782 0.135 -179.8188 -179.9652 0.081 -0.0406 179.9095 -179.9919 -0.0418 0.0382 -179.9119 179.992 0.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8965 LenP2D= 28828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.05D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00535 0.00676 0.00783 0.00861 0.01152 0.01274 0.01430 0.01501 0.01669 0.01700 0.01730 0.01792 0.01874 0.01904 0.01922 0.02056 0.02065 0.02067 0.02086 0.02093 0.02104 0.02106 0.02111 0.02114 0.02115 0.05120 0.06464 0.07387 0.07409 0.07492 0.07702 0.09716 0.13017 0.13131 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16020 0.16129 0.21895 0.21985 0.22000 0.22027 0.23127 0.23609 0.24698 0.24996 0.25000 0.25000 0.25000 0.25011 0.25575 0.30521 0.31760 0.31768 0.31901 0.32829 0.32956 0.33048 0.33064 0.33412 0.33519 0.33539 0.33614 0.34867 0.34873 0.34889 0.34906 0.34940 0.35163 0.36222 0.36408 0.39662 0.39989 0.41658 0.41663 0.42935 0.45324 0.45376 0.45490 0.45767 0.45879 0.47578 0.48174 0.48885 0.50409 0.51163 0.51906 0.53112 RFO step: Lambda=-2.56557384D-06. 1 2 3 0.00167260 0.00000131 0.00000000 0.00000073 0.00000007 0.00000007 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 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.64644 2.61567 2.75949 2.59357 2.79871 1.92792 2.58556 2.57869 2.58851 2.61016 2.57755 2.70175 2.71571 2.70917 2.87269 2.08989 2.08992 2.05829 2.68088 2.68079 2.85181 2.08421 2.08404 2.08093 2.67091 2.07319 2.67100 2.07317 2.07884 2.08793 2.08791 2.67324 2.07065 2.67317 2.07066 2.07082 1.94862 2.10960 2.22497 2.14131 2.08116 2.06071 1.97388 2.08131 1.83998 2.00804 1.83527 2.43988 2.21457 1.85964 2.20897 2.05823 2.13561 2.08934 1.92124 1.90025 1.90126 1.94170 1.94169 1.85596 1.94127 2.06803 2.27389 2.10418 2.10465 2.07422 2.20483 2.05415 2.02421 1.92672 1.92599 1.87640 1.90289 1.91561 1.91618 2.10604 2.08378 2.09334 2.10600 2.08380 2.09336 1.92063 1.92496 1.92497 1.91376 1.91383 1.86493 2.09502 2.09298 2.09517 2.09506 2.09294 2.09517 2.09003 2.09658 2.09656 -0.00012 3.14050 -3.14135 0.00008 0.00130 -3.14046 -1.05956 1.04511 3.13450 2.08089 -2.09762 -0.00823 0.00130 -3.14006 -3.14144 0.00038 3.13595 1.00321 -1.01385 -0.00451 -2.13725 2.12887 3.14130 -0.00009 0.00000 -3.14143 -3.14127 0.00010 -0.00001 3.14143 0.00012 3.14152 -3.14125 0.00018 0.00000 3.14142 3.14119 -0.00017 0.00011 -3.14125 -0.00008 -3.14145 3.14103 -0.00034 -1.55369 1.57035 0.55433 -2.60481 2.62021 -0.53893 3.12348 -0.02554 -0.00086 3.13330 -3.12358 0.02537 0.00075 -3.13347 -0.00049 2.11311 -2.11421 3.14124 -1.02834 1.02753 0.00000 3.13630 -3.13413 0.00217 0.00022 -3.13626 3.13441 -0.00207 0.00099 3.13690 -3.13530 0.00060 -0.00110 -3.13701 3.13538 -0.00053 0.00048 -0.00031 -0.00004 0.00010 0.00001 -0.00015 0.00017 0.00003 -0.00036 -0.00015 0.00001 0.00047 -0.00002 -0.00024 0.00026 0.00011 0.00011 -0.00005 -0.00009 -0.00010 -0.00019 0.00005 0.00006 0.00003 0.00003 -0.00011 0.00004 -0.00011 -0.00004 -0.00004 -0.00004 -0.00010 -0.00006 -0.00011 -0.00006 -0.00007 -0.00017 -0.00004 0.00021 0.00000 0.00003 -0.00003 -0.00011 -0.00003 0.00013 0.00007 0.00006 -0.00013 0.00020 0.00005 -0.00025 0.00005 -0.00011 0.00006 0.00009 -0.00007 -0.00006 0.00005 0.00004 -0.00005 -0.00007 0.00006 0.00001 -0.00002 0.00000 0.00002 0.00026 -0.00020 -0.00006 0.00000 0.00001 0.00009 -0.00001 -0.00004 -0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00008 0.00003 0.00003 -0.00007 -0.00007 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00006 -0.00001 -0.00007 0.00006 -0.00001 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 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 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0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00139 -0.00071 -0.00016 0.00017 -0.00007 -0.00033 0.00048 0.00013 -0.00076 -0.00048 0.00014 0.00105 0.00001 -0.00073 0.00079 0.00036 0.00037 -0.00020 -0.00028 -0.00030 -0.00049 0.00016 0.00018 0.00014 -0.00007 -0.00032 -0.00005 -0.00032 -0.00016 -0.00015 -0.00015 -0.00033 -0.00020 -0.00035 -0.00020 -0.00022 -0.00040 -0.00038 0.00078 0.00005 0.00005 -0.00010 -0.00028 -0.00032 0.00008 0.00029 0.00008 -0.00037 0.00057 0.00019 -0.00076 0.00029 -0.00049 0.00020 0.00050 -0.00049 -0.00031 0.00051 0.00049 -0.00079 0.00005 -0.00038 0.00033 -0.00006 0.00001 0.00005 0.00087 -0.00076 -0.00010 -0.00005 0.00006 0.00041 -0.00005 -0.00015 -0.00022 -0.00009 0.00010 -0.00001 -0.00009 0.00010 -0.00002 0.00031 0.00009 0.00009 -0.00034 -0.00034 0.00018 0.00012 0.00004 -0.00016 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-0.00016 -0.00052 -0.00006 -0.00042 0.00002 -0.00016 0.00020 -0.00011 -0.00029 0.00007 0.00018 0.00002 -0.00015 -0.00031 -0.00013 -0.00002 0.00023 0.00034 -0.00037 -0.00007 -0.00021 0.00010 0.00035 0.00004 0.00024 -0.00007 2.64774 2.61498 2.75934 2.59375 2.79866 1.92760 2.58601 2.57880 2.58775 2.60971 2.57767 2.70283 2.71571 2.70847 2.87349 2.09025 2.09028 2.05810 2.68063 2.68051 2.85130 2.08437 2.08422 2.08105 2.67087 2.07287 2.67098 2.07285 2.07869 2.08779 2.08777 2.67294 2.07046 2.67285 2.07047 2.07061 1.94818 2.10925 2.22575 2.14135 2.08123 2.06060 1.97360 2.08098 1.84016 2.00835 1.83537 2.43947 2.21516 1.85983 2.20820 2.05850 2.13515 2.08954 1.92177 1.89975 1.90093 1.94223 1.94221 1.85514 1.94124 2.06779 2.27415 2.10412 2.10466 2.07428 2.20571 2.05339 2.02408 1.92667 1.92605 1.87683 1.90283 1.91545 1.91595 2.10595 2.08388 2.09333 2.10591 2.08391 2.09335 1.92097 1.92507 1.92509 1.91338 1.91345 1.86510 2.09514 2.09302 2.09500 2.09518 2.09298 2.09501 2.08990 2.09665 2.09662 0.00054 3.14109 3.14156 -0.00049 0.00110 -3.14095 -1.05872 1.04589 3.13530 2.08164 -2.09693 -0.00752 0.00140 -3.13998 -3.14141 0.00039 3.13486 1.00145 -1.01418 -0.00553 -2.13894 2.12861 3.14098 -0.00006 0.00004 -3.14154 -3.14126 0.00013 -0.00008 3.14151 -0.00037 3.14124 -3.14102 0.00012 0.00024 3.14137 3.14124 -0.00014 0.00015 -3.14123 0.00009 -3.14153 3.14121 -0.00041 -1.55182 1.57232 0.55627 -2.60278 2.62180 -0.53724 3.12361 -0.02508 -0.00083 3.13367 -3.12374 0.02485 0.00069 -3.13390 -0.00047 2.11296 -2.11400 3.14113 -1.02863 1.02759 0.00018 3.13632 -3.13428 0.00186 0.00010 -3.13628 3.13465 -0.00173 0.00062 3.13683 -3.13551 0.00070 -0.00076 -3.13697 3.13561 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000482 0.000093 0.006151 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.354554e-06 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 R35 R36 1 1 1 2 2 2 3 3 4 4 5 6 6 6 9 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 5 7 13 8 9 22 7 12 8 12 10 7 8 10 11 20 21 23 14 15 16 24 25 26 17 27 18 28 29 30 31 19 32 19 33 34 1.4004 1.3842 1.4603 1.3725 1.481 1.0202 1.3682 1.3646 1.3698 1.3812 1.364 1.4297 1.4371 1.4336 1.5202 1.1059 1.1059 1.0892 1.4187 1.4186 1.5091 1.1029 1.1028 1.1012 1.4134 1.0971 1.4134 1.0971 1.1001 1.1049 1.1049 1.4146 1.0957 1.4146 1.0957 1.0958 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 7 8 8 9 7 8 1 7 7 8 1 1 3 2 2 4 2 2 2 11 11 20 5 5 6 9 9 14 3 3 4 1 1 1 24 24 25 11 11 17 11 11 18 12 12 12 29 29 30 14 14 19 15 15 19 17 17 18 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 7 13 13 9 22 22 12 12 10 8 10 10 3 6 6 4 6 6 11 20 21 20 21 21 6 23 23 14 15 15 4 16 16 24 25 26 25 26 26 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 111.6477 120.8711 127.4811 122.6882 119.2416 118.0702 113.0952 119.2503 105.423 115.0521 105.1531 139.7948 126.8857 106.5498 126.5645 117.9276 122.3617 119.7106 110.0791 108.8764 108.934 111.2513 111.2507 106.3389 111.2264 118.4893 130.2843 120.5608 120.5875 118.8442 126.3272 117.6943 115.9785 110.393 110.3511 107.5097 109.0274 109.7563 109.7888 120.667 119.3918 119.9398 120.6649 119.393 119.9407 110.0442 110.2919 110.2928 109.6502 109.6545 106.8526 120.036 119.919 120.0443 120.038 119.9167 120.0446 119.7497 120.1254 120.124 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 13 5 5 13 13 5 5 5 7 7 7 9 9 22 22 8 8 8 22 22 22 12 12 7 7 12 12 8 8 1 1 8 8 10 10 7 7 10 10 7 7 8 8 2 2 20 20 21 21 9 9 15 15 9 9 14 14 3 3 3 4 4 4 11 11 27 27 11 11 28 28 14 14 32 32 15 15 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 7 7 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 7 7 12 12 8 8 12 12 10 10 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 10 3 6 3 6 24 25 26 24 25 26 4 6 4 6 11 20 21 11 20 21 1 6 4 16 2 6 3 16 6 23 1 3 1 3 2 4 2 4 5 23 5 23 14 15 14 15 14 15 17 27 17 27 18 28 18 28 29 30 31 29 30 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -0.0071 179.9371 180.0142 0.0044 0.0745 -179.9353 -60.7084 59.8804 179.5936 119.2263 -120.1849 -0.4717 0.0743 -179.9124 -179.9912 0.022 179.6769 57.4798 -58.0896 -0.2583 -122.4554 121.9752 179.983 -0.0053 0.0002 -179.9909 -179.9813 0.0058 -0.0007 179.9905 0.007 179.9959 -179.9801 0.0101 0.0 179.9903 179.9766 -0.0099 0.0064 -179.9801 -0.0045 -179.9918 179.9676 -0.0196 -89.02 89.9744 31.7608 -149.2448 150.1271 -30.8785 178.9622 -1.4632 -0.0495 179.5251 -178.9682 1.4538 0.0433 -179.5348 -0.0283 121.0726 -121.135 179.9797 -58.9195 58.8729 -0.0003 179.6968 -179.5726 0.1245 0.0128 -179.6945 179.5886 -0.1188 0.057 179.7311 -179.6397 0.0344 -0.0632 -179.7373 179.6438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.18329999999986 AuxInfo=1/0/N:16,13,19,17,18,14,15,9,10,12,11,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3CC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s2;s5s6;s9;s3s4;s1;s11;s11;s12;s14;s15;s17s18;s9;s9;s2;s10;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702989 0.000000 2.500878 4.231390 0.000000 4.116176 2.367511 2.449752 0.000000 1.375591 4.490791 3.622253 4.622846 0.000000 2.263011 2.440138 2.500441 2.426127 2.283651 0.000000 1.392065 3.711992 1.377180 2.744875 2.281065 1.442465 0.000000 3.588180 1.372445 2.859631 1.376202 3.703906 1.427617 2.433159 0.000000 6.056920 1.487435 5.140376 2.817365 5.957772 3.814483 4.926737 2.496539 0.000000 2.203348 3.225867 3.621982 3.841004 1.352740 1.433815 2.286407 2.678182 4.711124 0.000000 7.130425 2.441730 6.534334 4.296487 6.786856 4.872263 6.146187 3.744741 1.506570 5.454039 0.000000 3.645372 3.628549 1.361117 1.384132 4.531826 2.757037 2.296335 2.378215 4.201245 4.142517 5.678796 0.000000 1.468621 6.137969 3.159666 5.268330 2.480079 3.702942 2.567499 4.956256 7.448991 3.602052 8.574757 4.494677 0.000000 7.771332 3.273995 7.297692 5.134753 7.344386 5.567975 6.858474 4.544374 2.520739 6.019670 1.402375 6.484010 9.212786 0.000000 7.780480 3.278670 7.305271 5.140125 7.353483 5.575773 6.866673 4.550698 2.520799 6.028109 1.402351 6.490321 9.221767 2.426989 0.000000 4.932893 4.806234 2.443107 2.440194 5.949363 4.248968 3.673207 3.714535 5.019642 5.632861 6.525098 1.492801 5.524601 7.326165 7.331465 0.000000 8.921069 4.497503 8.624995 6.492318 8.355090 6.750662 8.100093 5.823315 3.804871 7.021338 2.424551 7.849251 10.376666 1.397597 2.798428 8.706950 0.000000 8.929059 4.500924 8.631422 6.496576 8.363112 6.757114 8.107054 5.828266 3.804918 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5.016801 2.507478 10.491556 9.566992 9.159154 4.348161 0.000000 10.490420 6.116325 10.345984 8.220075 9.823777 8.346549 9.730808 7.488770 5.460923 8.481357 3.940877 9.592099 11.950492 3.443097 3.443118 10.472432 2.181295 2.181246 1.095831 5.956668 5.956813 5.687864 7.834175 12.372430 12.368054 12.341775 4.348947 4.348949 11.517737 10.354004 10.358906 2.513213 2.513161 0.000000 0.7934868 0.1665756 0.1452344 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= 212 212 212 212 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8937 LenP2D= 28722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -814.895689585931 -814.958597894356 -0.062908308426 -815.117541956317 -0.158944061961 -815.132507918668 -0.014965962350 -815.161840989641 -0.029333070973 -815.164728413429 -0.002887423789 -815.164977311974 -0.000248898545 -815.165011416659 -0.000034104685 -815.165017907325 -0.000006490665 -815.165061232482 -0.000043325157 -815.165061642606 -0.000000410125 -815.165061618874 0.000000023732 -815.165061771315 -0.000000152441 -815.165061782610 -0.000000011295 -815.165061783461 -0.000000000851 -815.165061783564 -0.000000000103 -815.165061783587 -0.000000000023 -815.165061783579 0.000000000008 -815.165061784 18 8.114869646765e+02 -4.489147874552e+03 1.565939402429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.95996647e-01 -2.37785013e-01 2.82871657e-04 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 7 7 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 0.005446258 0.020050786 -0.000144049 -0.000809978 0.016612296 -0.000187173 0.006016329 -0.010997383 0.000103044 -0.002880835 -0.004606435 0.000040167 0.002479265 -0.026103814 0.000205069 0.012961573 -0.000368034 0.000015805 -0.011067128 0.006799598 -0.000137683 0.001906592 0.004245843 -0.000016619 0.009410671 0.007467318 -0.000016159 0.001032949 0.018201023 -0.000137755 0.009815041 0.008140908 0.000022161 -0.004146140 -0.009710449 0.000095101 0.002400526 -0.000987490 -0.000013531 0.001816434 0.000432613 -0.005893915 0.001720447 0.000563761 0.005902958 0.005006693 0.011035692 -0.000067397 -0.004891587 -0.003117961 -0.009985830 -0.005029341 -0.002921287 0.009971113 -0.009759294 -0.004561253 -0.000003642 -0.000234013 -0.005579298 0.004579494 -0.000269968 -0.005572726 -0.004483090 -0.000447778 -0.004947859 0.000044279 -0.001742013 -0.010008181 0.000079052 -0.002076748 0.000585421 -0.000651087 -0.002160694 0.000635112 0.000657830 -0.005862092 -0.002540710 0.000051274 0.002599432 0.001760965 -0.003569699 0.002564934 0.001832679 0.003560371 0.000039085 -0.003662639 0.000022938 -0.002520361 0.000510840 -0.001598280 -0.002529841 0.000528869 0.001566773 -0.002213400 -0.000987283 -0.003788426 -0.002260165 -0.000913649 0.003782971 -0.004314857 -0.001817274 -0.000006066 0.026103814 0.006044432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.169638230594 -815.169670572439 -0.000032341844 -815.169659793146 0.000010779292 -815.169674430726 -0.000014637580 -815.169674957314 -0.000000526587 -815.169674984819 -0.000000027505 -815.169674995860 -0.000000011040 -815.169674996521 -0.000000000661 -815.169674996523 -0.000000000002 -815.169674996562 -0.000000000040 -815.169674997 10 8.112256884973e+02 -4.480109271279e+03 1.561568875333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 V V V V V V V -14.071771 -14.032844 -14.028641 -13.992345 -13.986041 -9.990986 -9.968829 -9.967828 -9.941805 -9.931978 -9.930922 -9.927854 -9.918241 -9.918106 -9.917872 -9.917711 -9.917669 -9.917137 -9.881634 -0.966292 -0.905450 -0.866870 -0.801627 -0.785737 -0.769795 -0.731947 -0.703457 -0.685570 -0.656131 -0.651363 -0.629231 -0.583800 -0.569302 -0.557512 -0.541011 -0.524986 -0.501982 -0.473773 -0.471608 -0.453681 -0.431693 -0.428191 -0.426341 -0.411845 -0.396584 -0.393263 -0.393189 -0.384516 -0.372329 -0.371448 -0.360186 -0.355008 -0.350665 -0.336302 -0.332663 -0.323659 -0.312197 -0.308972 -0.294812 -0.250893 -0.239283 -0.237413 -0.235563 -0.232792 -0.223481 -0.198445 -0.190479 -0.062903 -0.052704 -0.048987 -0.028624 0.000675 0.051471 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1.114371 1.126062 1.152505 1.161358 1.162021 1.195305 1.209364 1.228676 1.265916 1.290900 1.330946 1.382124 1.430350 1.456136 1.471311 1.498468 1.565117 22.318198 22.351640 22.464596 22.521296 22.540865 22.550546 22.576840 22.607256 22.611859 22.644481 22.653973 22.655162 22.728749 22.766034 31.453743 31.497375 31.505840 31.548525 31.578958 22.045243 22.045402 22.048935 22.045833 22.045487 15.955960 15.952873 15.957669 15.957772 15.954101 15.956908 15.955090 15.956453 15.954383 15.956208 15.955596 15.955799 15.951535 15.955209 1.884628 1.835637 1.900416 1.941766 1.606645 1.905255 1.765510 1.676111 1.606147 1.592248 1.636762 1.657643 1.713119 1.558978 1.434717 1.502442 1.688716 1.355585 1.345121 1.467843 1.589946 1.140454 1.549931 1.177340 1.333059 1.413129 1.490125 1.193595 1.176793 1.168733 1.310980 1.420169 1.056843 1.337870 1.116892 1.003692 1.286865 1.460411 1.353688 1.349631 1.967641 1.226982 1.300399 1.445129 1.899645 1.554181 1.886602 1.720374 1.800873 1.465922 1.434216 1.869230 1.896305 1.295857 1.572609 1.232208 1.810315 1.398163 2.071927 1.428814 1.058446 1.125627 1.551965 1.424358 1.169037 1.354350 1.333219 1.100654 1.506849 1.439995 1.349696 1.399390 0.933099 1.625562 1.287609 1.039756 1.472448 1.644662 0.936452 1.444915 1.429442 1.537010 1.902731 1.109589 1.820798 1.190083 1.547110 1.559963 1.317927 1.548732 1.545786 2.019432 1.264667 1.732139 1.318863 1.729031 1.343493 2.212843 2.013402 1.323996 1.687707 1.965265 1.771916 1.881881 1.739138 1.742112 2.080793 2.073566 1.633380 1.619438 2.124134 2.552477 2.212638 1.446834 2.153168 2.564233 1.993090 2.551192 3.082716 1.757522 1.878910 2.092014 2.477118 1.899538 2.056427 3.021580 1.978326 2.832820 2.032291 2.290012 2.449473 3.107929 2.083355 2.045328 2.340425 1.879689 2.115800 2.168987 2.304148 2.116890 2.623961 2.696290 2.561530 2.348068 2.417415 2.649166 2.763600 3.007738 2.829712 2.872881 2.979039 2.849122 2.764487 2.866744 2.927074 2.899244 2.715565 3.065989 2.792619 2.693962 2.533194 2.531605 2.711971 2.692238 2.574102 2.758554 2.642715 2.557612 2.725157 2.844886 2.700808 2.906919 2.739233 2.761485 2.653547 3.288197 3.703479 3.584070 4.008551 3.389531 3.615333 4.084086 57.406878 57.410906 57.409547 57.410041 57.406686 57.392494 57.406752 57.400594 57.402044 57.385961 57.385899 57.394802 57.391428 57.381316 80.091686 80.057736 80.061701 80.071949 80.069499 8.112256884973D+02 PT1151.100S 2017-11-27T19:08:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N 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 -0.166414 -0.399091 -0.055293 -0.096312 -0.008676 -0.008917 0.113416 0.213510 -0.461650 -0.429387 0.398677 0.039237 -0.613642 -0.401154 -0.401822 -0.761290 -0.226925 -0.226898 -0.237299 0.238487 0.238272 0.327288 0.260190 0.244781 0.244895 0.259338 0.248030 0.247895 0.245954 0.235919 0.235924 0.233498 0.233497 0.235960 0.00000 -9.99099 -9.96883 -9.96783 -9.94181 -9.93198 -9.93092 -9.92785 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.15925 0.83096 0.83194 0.72212 0.97759 0.93013 1.14521 0.09316 0.09053 0.40131 1.15913 0.83114 0.82133 0.72412 0.95275 0.97166 1.18894 0.11186 0.15395 0.48071 1.15973 0.83033 0.88396 0.73988 1.11547 0.92035 0.90314 0.27308 -0.07162 0.30864 1.15966 0.83040 0.87602 0.74881 1.02235 1.02093 0.91201 0.08160 0.11592 0.32601 1.16010 0.83002 0.91357 0.81416 0.92102 0.99435 0.89323 0.02447 0.16744 0.29815 1.17418 0.81401 0.74392 0.43123 0.90144 0.90348 0.86698 -0.02171 -0.08124 0.26129 1.17430 0.81402 0.76885 0.25890 0.89258 0.86893 0.82825 0.11223 -0.06006 0.20517 1.17439 0.81401 0.77539 0.24816 0.87229 0.90552 0.77616 -0.02480 0.06997 0.18206 1.17428 0.81420 0.73095 0.69713 0.81953 0.85284 0.97854 0.05472 0.09026 0.24864 1.17433 0.81413 0.75809 0.54359 0.87674 0.91689 0.81683 0.12263 0.15665 0.24771 1.17439 0.81396 0.75113 0.42345 0.88039 0.78713 0.91703 -0.09679 0.16437 -0.19470 1.17451 0.81416 0.78268 0.33729 0.84582 0.92305 0.74309 0.18025 -0.04632 0.21563 1.17422 0.81438 0.73637 0.69961 0.75019 0.98592 0.96606 0.07788 0.20399 0.20817 1.17441 0.81405 0.75350 0.54999 0.89126 0.78560 0.92879 0.10631 0.21534 0.16846 1.17441 0.81405 0.75354 0.54993 0.89093 0.78586 0.92879 0.10404 0.21724 0.16995 1.17419 0.81430 0.72789 0.70218 0.94304 0.86702 0.92681 0.22630 0.15410 0.21403 1.17442 0.81415 0.75620 0.51890 0.88752 0.78087 0.93352 0.06008 0.20518 0.09322 1.17442 0.81415 0.75619 0.51894 0.88791 0.78060 0.93339 0.06308 0.20324 0.09207 1.17443 0.81417 0.75628 0.53477 0.90588 0.78419 0.90943 0.16098 0.22480 -0.03204 0.51065 0.24733 0.51077 0.24755 0.49295 0.17898 0.51334 0.22787 0.50963 0.24691 0.50960 0.24683 0.50505 0.23375 0.51519 0.24394 0.51521 0.24415 0.50856 0.24810 0.50591 0.25991 0.50592 0.25988 0.51558 0.25452 0.51558 0.25453 0.51544 0.25233 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 34 N N 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 -0.182198 -0.395582 -0.062950 -0.093714 -0.016510 0.006413 0.136849 0.206843 -0.461087 -0.427573 0.379649 0.029853 -0.616786 -0.387699 -0.388723 -0.749846 -0.224056 -0.224013 -0.232897 0.242015 0.241680 0.328070 0.258790 0.243464 0.243571 0.261200 0.240862 0.240639 0.243336 0.234179 0.234203 0.229897 0.229894 0.232227 0.00000 -1.08399605e+00 -1.82609254e-01 -8.76045956e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7552 -0.4641 -0.0022 2.7941 -97.0884 -116.6583 -106.7449 5.5993 -0.0729 0.1368 9.7421 -9.8278 0.0856 5.5993 -0.0729 0.1368 -11.3735 29.9857 -0.8279 -12.1296 -45.7221 0.4389 -26.3207 0.9182 -0.4830 -0.4521 -7028.4405 -1640.9038 -357.7143 98.1203 -10.5836 144.8272 4.3175 -8.6274 4.3553 -1670.4068 -1284.2507 -329.7449 4.3273 -4.1577 10.1463 0 -815.169675 6.598E-9 1.618E-4 7.2430434,-7.3067089,0.0636655,4.1629686,-0.0541676,0.1017 C01 [X(C14H15N5)] -1.083996 -0.1826093 -0.000876 @ 0.000283799 0.000716349 -0.000015742 -0.000024450 -0.000175102 -0.000014963 0.000096230 0.000349124 0.000003291 -0.000004146 -0.000178057 0.000005217 -0.000300626 -0.000255267 0.000039930 -0.000366494 -0.000247929 -0.000002114 0.000655958 -0.000458826 0.000014267 0.000201952 0.000405845 -0.000012808 -0.000037286 -0.000191873 -0.000003375 -0.000178515 0.000085550 -0.000016845 -0.000364305 -0.000171806 0.000014201 -0.000295594 -0.000114153 -0.000008233 -0.000179177 -0.000038586 -0.000006128 0.000141345 0.000079954 -0.000048909 0.000134437 0.000115709 0.000036597 -0.000066657 -0.000280305 0.000004709 -0.000048792 -0.000043832 0.000066286 -0.000060245 -0.000048353 -0.000074200 -0.000028414 0.000004366 0.000005200 0.000107022 0.000125537 -0.000027697 0.000097130 0.000109293 0.000043884 0.000017435 0.000147440 0.000008199 0.000017394 0.000053102 -0.000002549 0.000027005 -0.000020838 0.000043160 0.000039939 -0.000009870 -0.000050867 0.000069941 0.000013533 0.000002081 -0.000048969 -0.000043346 0.000087627 -0.000048020 -0.000048667 -0.000089618 -0.000052680 0.000072330 0.000000500 0.000066281 0.000003718 0.000017185 0.000065374 0.000004327 -0.000016150 0.000011022 0.000006903 0.000058821 0.000011289 0.000005054 -0.000060167 0.000060818 0.000028674 -0.000000789 238.18329999999986 AuxInfo=1/0/N:16,13,19,17,18,14,15,9,10,12,11,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3CC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s2;s5s6;s9;s3s4;s1;s11;s11;s12;s14;s15;s17s18;s9;s9;s2;s10;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000219748 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 238.18329999999986 0 1 AuxInfo=1/0/N:16,13,19,17,18,14,15,9,10,12,11,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3CC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s2;s5s6;s9;s3s4;s1;s11;s11;s12;s14;s15;s17s18;s9;s9;s2;s10;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23417.inp" -scrdir="/scratch/" chk=000219748-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219748 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000714 0.000162 0.030340 0.010779 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.704656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.1449846390 220 516 220 67 67 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 34 34 34 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 0 238.18329999999986 AuxInfo=1/0/N:16,13,19,17,18,14,15,9,10,12,11,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3CC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s2;s5s6;s9;s3s4;s1;s11;s11;s12;s14;s15;s17s18;s9;s9;s2;s10;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717163 0.000000 2.461975 4.231500 0.000000 4.091522 2.349665 2.450105 0.000000 1.400434 4.551637 3.626315 4.645176 0.000000 2.255509 2.461775 2.499347 2.427507 2.309045 0.000000 1.384153 3.706338 1.368218 2.723423 2.303747 1.429704 0.000000 3.581505 1.372459 2.860524 1.369778 3.739913 1.437094 2.418536 0.000000 6.063293 1.481014 5.143928 2.814084 6.012457 3.834826 4.919098 2.504508 0.000000 2.199465 3.274996 3.609136 3.844964 1.363981 1.433629 2.273963 2.695836 4.753804 0.000000 7.163660 2.459709 6.555119 4.307497 6.865071 4.910324 6.158817 3.768468 1.520161 5.520959 0.000000 3.613423 3.614979 1.364582 1.381239 4.546224 2.757277 2.280096 2.373408 4.194723 4.138166 5.687645 0.000000 1.460260 6.136576 3.094625 5.221344 2.488410 3.685030 2.551091 4.933312 7.436199 3.592802 8.592670 4.436352 0.000000 7.816804 3.306237 7.332858 5.162803 7.429734 5.615673 6.883699 4.581063 2.552749 6.093763 1.418659 6.509606 9.244871 0.000000 7.834267 3.315101 7.346323 5.171318 7.448020 5.630663 6.899104 4.592419 2.553049 6.110817 1.418613 6.519944 9.262587 2.442716 0.000000 4.912438 4.798668 2.460414 2.451804 5.976569 4.265548 3.675143 3.723459 5.014264 5.644359 6.532577 1.509110 5.469268 7.352210 7.359965 0.000000 8.979100 4.543855 8.672658 6.534860 8.447828 6.807093 8.136571 5.871444 3.854375 7.103486 2.460824 7.889315 10.424163 1.413385 2.824063 8.749682 0.000000 8.994428 4.550381 8.684132 6.541645 8.464050 6.819571 8.149713 5.880389 3.854592 7.118251 2.460797 7.897910 10.440002 2.824017 1.413430 8.756242 2.447063 0.000000 9.516854 5.055953 9.278557 7.128670 8.923245 7.338962 8.704463 6.427077 4.365093 7.567081 2.845052 8.502651 10.976409 2.449568 2.449598 9.376868 1.414619 1.414581 0.000000 6.285685 2.115720 5.116277 2.758918 6.375914 4.153773 5.072489 2.790377 1.105924 5.193318 2.180064 4.058957 7.593707 2.719460 3.420817 4.691781 4.109409 4.604505 4.880849 0.000000 6.291280 2.116466 5.124068 2.766676 6.379806 4.158148 5.078731 2.795196 1.105937 5.196092 2.180066 4.067361 7.599717 3.423491 2.716229 4.700871 4.606561 4.107351 4.880974 1.770400 0.000000 4.827788 1.020213 4.842412 3.274742 4.360786 2.659818 4.060610 2.071824 2.157823 3.002719 2.538408 4.438943 6.286154 3.212592 3.223320 5.721252 4.251917 4.260123 4.692116 2.879871 2.878218 0.000000 3.226920 3.378219 4.655677 4.537335 2.112840 2.293672 3.346071 3.236895 4.824053 1.089200 5.295162 5.050148 4.548717 5.762930 5.779877 6.557322 6.604902 6.619831 6.996882 5.372543 5.373517 2.783273 0.000000 2.114523 6.690356 3.836810 5.894970 2.804892 4.264099 3.256250 5.544683 8.016238 3.994862 9.120218 5.148362 1.102918 9.857465 9.649769 6.165526 10.986194 10.799993 11.423000 8.293407 8.104360 6.770240 4.850635 0.000000 2.113930 6.693083 3.845232 5.901823 2.798633 4.266137 3.260759 5.548757 8.019863 3.992049 9.120913 5.157000 1.102826 9.631877 9.873984 6.175906 10.781866 10.999170 11.419730 8.104568 8.303198 6.771022 4.846155 1.796037 0.000000 2.076668 6.340091 2.645084 5.022644 3.372400 3.996048 2.634283 5.031306 7.509808 4.265821 8.789125 4.001667 1.101179 9.486038 9.504693 4.789854 10.740914 10.757510 11.326880 7.569277 7.577960 6.655863 5.303575 1.802798 1.803082 0.000000 7.601575 3.384898 7.049784 4.969729 7.293706 5.483539 6.659078 4.475962 2.752905 6.020387 2.178043 6.238777 8.983922 1.097084 3.436654 7.040507 2.179227 3.921082 3.443195 2.515261 3.743567 3.408028 5.784801 9.695259 9.284754 9.184586 0.000000 7.633402 3.400242 7.074650 4.985462 7.326694 5.510740 6.687317 4.496576 2.753435 6.050947 2.178007 6.257955 9.016243 3.436662 1.097075 7.054944 3.921120 2.179270 3.443211 3.739313 2.509066 3.425911 5.814666 9.316353 9.726273 9.218766 4.342312 0.000000 4.925909 5.709705 2.526407 3.373747 6.150411 4.780890 3.884710 4.519714 6.057304 6.057940 7.577418 2.150718 5.183848 8.383778 8.392892 1.100076 9.784944 9.792805 10.421976 5.749194 5.758216 6.575842 7.053428 5.857725 5.869061 4.338238 8.040116 8.057041 0.000000 5.570145 4.960553 3.195223 2.742942 6.566145 4.749796 4.311606 4.042345 4.977236 6.141575 6.457650 2.157475 6.174835 7.117240 7.421329 1.104885 8.521720 8.777753 9.267064 4.423612 4.774162 5.916471 6.994707 6.975745 6.753831 5.517225 6.685194 7.249259 1.802331 0.000000 5.570706 4.960403 3.195590 2.742624 6.566670 4.749889 4.311940 4.042207 4.977558 6.141844 6.459978 2.157478 6.175208 7.418428 7.126330 1.104874 8.776734 8.530847 9.271468 4.765057 4.432436 5.916342 6.994946 6.742779 6.985180 5.520015 7.240926 6.699217 1.802370 1.774637 0.000000 9.612048 5.355453 9.366281 7.291249 9.046936 7.503824 8.815253 6.629375 4.729370 7.736968 3.451069 8.611384 11.037805 2.177892 3.919788 9.459549 1.095740 3.441051 2.180348 4.812772 5.555348 5.036106 7.204969 11.649195 11.305966 11.373728 2.507458 5.016835 10.478531 9.146430 9.563061 0.000000 9.637437 5.365264 9.385125 7.302034 9.073789 7.523893 8.836762 6.643420 4.729676 7.760996 3.451032 8.625354 11.064330 3.919748 2.177912 9.470317 3.441064 1.095745 2.180322 5.552356 4.809602 5.048380 7.229222 11.335544 11.671933 11.401525 5.016802 2.507479 10.491557 9.566992 9.159155 4.348161 0.000000 10.490421 6.116325 10.345985 8.220076 9.823778 8.346549 9.730809 7.488771 5.460923 8.481357 3.940877 9.592099 11.950491 3.443097 3.443118 10.472432 2.181295 2.181247 1.095831 5.956669 5.956814 5.687864 7.834176 12.372431 12.368053 12.341775 4.348948 4.348949 11.517737 10.354004 10.358906 2.513213 2.513161 0.000000 C14H15N5 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 0 238.18329999999986 AuxInfo=1/0/N:16,13,19,17,18,14,15,9,10,12,11,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3CC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s2;s5s6;s9;s3s4;s1;s11;s11;s12;s14;s15;s17s18;s9;s9;s2;s10;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7934868 0.1665756 0.1452344 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= 10440 NPrTT= 53745 LenC2= 8937 LenP2D= 28722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -814.910491438785 -814.972741186349 -0.062249747564 -815.125787374611 -0.153046188263 -815.135200571148 -0.009413196537 -815.166740644489 -0.031540073340 -815.169278382291 -0.002537737802 -815.169593373362 -0.000314991072 -815.169624902140 -0.000031528778 -815.169630814119 -0.000005911978 -815.169675463520 -0.000044649401 -815.169675835600 -0.000000372080 -815.169675820489 0.000000015111 -815.169675988705 -0.000000168216 -815.169676001341 -0.000000012636 -815.169676002021 -0.000000000680 -815.169676002137 -0.000000000116 -815.169676002146 -0.000000000009 -815.169676002 17 8.112256904803e+02 -4.480109196604e+03 1.561568845482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907179. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.35D+02 1.53D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.34D+02 2.63D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 7.36D-01 1.15D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.08D-04 1.53D-03. 81 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.37D-08 3.37D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.93D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.27D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.815 -9.957 179.690 -0.268 -0.178 127.839 461.311 -19.388 352.108 -0.805 -0.520 243.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2150.400S 2017-11-27T19:17:30.000+01:00 -14.07177 -14.03284 -14.02864 -13.99234 -13.98604 -9.99099 -9.96883 -9.96783 -9.94181 -9.93198 -9.93092 -9.92785 -9.91824 -9.91811 -9.91787 -9.91771 -9.91767 -9.91714 -9.88163 -0.96629 -0.90545 -0.86687 -0.80163 -0.78574 -0.76979 -0.73195 -0.70346 -0.68557 -0.65613 -0.65136 -0.62923 -0.58380 -0.56930 -0.55751 -0.54101 -0.52499 -0.50198 -0.47377 -0.47161 -0.45368 -0.43169 -0.42819 -0.42634 -0.41185 -0.39658 -0.39326 -0.39319 -0.38452 -0.37233 -0.37145 -0.36019 -0.35501 -0.35066 -0.33630 -0.33266 -0.32366 -0.31220 -0.30897 -0.29481 -0.25089 -0.23928 -0.23741 -0.23556 -0.23279 -0.22348 -0.19844 -0.19048 -0.06290 -0.05270 -0.04899 -0.02862 0.00068 0.05147 0.07636 0.08535 0.08952 0.09687 0.10416 0.10498 0.11227 0.11903 0.12530 0.12765 0.12945 0.13811 0.14412 0.15134 0.16017 0.16041 0.16712 0.16718 0.17512 0.18128 0.18747 0.19455 0.20444 0.20834 0.21247 0.22625 0.23105 0.23775 0.24473 0.24699 0.25668 0.26358 0.26938 0.27543 0.27630 0.27864 0.28959 0.29425 0.29951 0.30051 0.31399 0.31723 0.32182 0.32614 0.33550 0.34001 0.34342 0.34789 0.34896 0.35880 0.36883 0.38819 0.38839 0.39194 0.39649 0.40212 0.41020 0.41685 0.41908 0.42484 0.42808 0.44234 0.44914 0.45373 0.47979 0.48508 0.48880 0.51706 0.52167 0.52561 0.53855 0.55824 0.56271 0.57813 0.59414 0.60052 0.60820 0.61190 0.61596 0.62841 0.64465 0.65482 0.68613 0.68699 0.68883 0.71939 0.72730 0.73307 0.74322 0.77026 0.78028 0.83379 0.86030 0.88519 0.89184 0.90233 0.90804 0.91887 0.92362 0.94903 0.96257 0.97960 0.99568 1.01871 1.02087 1.04903 1.06573 1.07467 1.07596 1.08842 1.10867 1.11437 1.12606 1.15251 1.16136 1.16202 1.19530 1.20937 1.22868 1.26592 1.29090 1.33094 1.38212 1.43035 1.45614 1.47131 1.49847 1.56512 22.31820 22.35164 22.46460 22.52130 22.54087 22.55055 22.57684 22.60726 22.61186 22.64448 22.65397 22.65516 22.72875 22.76603 31.45374 31.49737 31.50584 31.54853 31.57896 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 34 N N 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 -0.182200 -0.395582 -0.062953 -0.093713 -0.016510 0.006397 0.136860 0.206854 -0.461090 -0.427567 0.379655 0.029855 -0.616788 -0.387702 -0.388724 -0.749855 -0.224059 -0.224012 -0.232894 0.242016 0.241680 0.328068 0.258790 0.243465 0.243572 0.261200 0.240860 0.240639 0.243339 0.234179 0.234204 0.229898 0.229893 0.232227 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 19 N N N N N C C C C C C C C C C C C C C -0.182200 -0.067514 -0.062953 -0.093713 -0.016510 0.006397 0.136860 0.206854 0.022606 -0.168778 0.379655 0.029855 0.131449 -0.146841 -0.148085 -0.038134 0.005839 0.005880 -0.000667 0.00000 1.08263807e+00 -1.90604154e-01 -6.08797410e-04 2.65815119e+02 -9.95688342e+00 1.79689833e+02 -2.68446598e-01 -1.77636453e-01 1.27839446e+02 -25.6046 -3.9984 -0.0007 0.0003 0.0007 4.2279 11.8607 24.7484 46.7682 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.5203 24.5161 46.7678 61.7508 73.2477 102.6061 121.5701 125.4857 161.8765 197.1340 213.3698 227.1525 265.3573 312.7661 328.0571 349.5646 351.3621 403.0814 461.1773 471.2609 503.3521 517.4650 552.8260 608.3327 615.4350 617.6143 645.2691 667.1486 682.6616 705.2616 726.0752 761.3323 784.7967 821.4065 824.2491 830.9371 857.0017 924.4700 935.8302 942.7077 967.9014 979.5255 990.2082 996.7694 998.8272 1026.7170 1048.8011 1052.8221 1087.1351 1097.2680 1128.5442 1161.7927 1173.6474 1187.3700 1198.3587 1217.0610 1219.5138 1221.4078 1271.6051 1316.8138 1324.0820 1327.1852 1366.0243 1381.6962 1383.0230 1399.9753 1415.9330 1417.1992 1438.7848 1444.0876 1456.4300 1468.9273 1469.1688 1481.3451 1483.9743 1488.2778 1498.0467 1544.6129 1592.0870 1593.6190 1615.6861 2994.2441 2995.0235 3003.1031 3041.0713 3075.9465 3094.7568 3120.7199 3121.9091 3124.0554 3128.1716 3135.0783 3147.9658 3164.3694 3210.5089 3573.3532 3.7371 4.0481 5.2291 2.9776 1.1161 1.0875 3.9258 5.1459 3.5431 3.7765 4.4435 3.6790 6.3263 2.1729 3.6066 3.3914 5.7044 2.7653 1.1689 5.3614 3.8169 5.7744 5.1951 4.5164 5.8526 6.3453 4.1141 11.2051 5.2842 1.9720 4.8006 2.0261 3.0168 5.8453 1.8126 3.9525 1.2436 1.4518 5.9630 1.6108 2.4052 1.3884 6.2255 2.2213 1.4496 2.2053 1.5933 3.1080 1.5228 4.8220 1.3103 1.8839 1.0541 1.1163 1.1073 2.4800 2.3614 2.8856 8.9862 1.6555 1.2760 5.4850 3.5643 1.5224 8.4919 2.9044 2.1113 1.7258 2.1803 1.7464 1.0472 1.0464 1.2125 1.5521 1.6759 1.3993 2.3083 7.0503 6.7501 6.0813 6.1643 1.0586 1.0378 1.0330 1.1037 1.0969 1.1025 1.0857 1.0885 1.1015 1.0998 1.0916 1.0961 1.1016 1.0973 1.0782 0.0014 0.0014 0.0067 0.0067 0.0035 0.0067 0.0342 0.0477 0.0547 0.0865 0.1192 0.1118 0.2625 0.1252 0.2287 0.2442 0.4149 0.2647 0.1465 0.7015 0.5698 0.9110 0.9355 0.9847 1.3061 1.4261 1.0093 2.9384 1.4509 0.5779 1.4911 0.6919 1.0947 2.3237 0.7256 1.6079 0.5382 0.7310 3.0769 0.8434 1.3276 0.7849 3.5965 1.3003 0.8521 1.3697 1.0326 2.0297 1.0603 3.4206 0.9832 1.4982 0.8554 0.9272 0.9369 2.1643 2.0691 2.5364 8.5612 1.6913 1.3180 5.6923 3.9187 1.7124 9.5701 3.3539 2.4940 2.0422 2.6592 2.1458 1.3087 1.3303 1.5419 2.0067 2.1744 1.8261 3.0521 9.9105 10.0808 9.0994 9.4809 5.5916 5.4849 5.4891 6.0140 6.1145 6.2213 6.2298 6.2503 6.3339 6.3411 6.3213 6.3999 6.4991 6.6638 8.1116 0.2283 0.0134 0.0703 1.4711 1.5708 0.0007 0.2465 0.2222 1.6591 1.5231 1.1449 3.2015 13.1840 4.3260 10.3083 2.6458 4.3702 0.5970 58.4651 3.5776 10.7791 2.0827 0.8252 13.3103 0.4876 0.2011 1.5371 1.2913 34.3973 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