Gaussian 09 GINC-KIMIK2068 CBGUSER 000233887 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 178.12979999999993 0 1 AuxInfo=1/0/N:14,11,6,7,13,12,9,10,8,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s6;s1s3;s4s8;s2s5s9;s2;s2s4;s3s5;s11;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20708.inp" -scrdir="/scratch/" chk=000233887.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 000233887 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 11 11 11 12 13 14 14 14 6 7 8 10 11 12 8 13 9 12 10 13 7 15 16 17 18 9 10 14 19 20 21 22 23 24 25 1.4888 1.4889 1.4115 1.396 1.4768 1.4292 1.364 1.3803 1.4025 1.3404 1.3745 1.3533 1.5195 1.0957 1.0934 1.0931 1.0963 1.4258 1.4468 1.5248 1.1142 1.1195 1.0814 1.1034 1.0998 1.0974 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 10 11 8 9 10 1 1 7 7 15 1 1 6 6 17 1 1 3 4 4 8 2 2 5 2 2 2 14 14 19 2 2 4 3 3 5 11 11 11 23 23 24 1 1 2 2 2 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 8 11 12 12 13 12 13 15 16 15 16 16 17 18 17 18 18 3 9 9 8 10 10 5 9 9 14 19 20 19 20 20 4 21 21 5 22 22 23 24 25 24 25 25 123.2425 122.7398 126.4331 106.1667 127.2241 119.0833 105.8525 113.5923 115.0021 120.4326 120.6493 120.8194 111.3999 120.6114 114.8414 120.9748 120.7641 111.2095 118.7633 121.6425 119.1548 133.605 109.7564 116.638 129.9199 105.8213 124.2588 111.3374 108.6105 108.2871 110.961 110.2935 107.2174 112.3802 121.7343 125.8808 127.1648 115.5282 117.3058 111.5072 110.8711 112.4135 107.0904 107.1277 107.5681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 8 6 6 7 7 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 8 8 12 12 9 9 13 13 10 10 15 15 16 16 1 1 3 3 4 4 8 8 2 2 2 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 8 13 13 9 9 12 12 10 10 13 13 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 15 16 17 18 3 9 3 9 5 9 5 9 14 19 20 14 19 20 4 21 4 21 1 9 5 22 8 10 2 21 2 9 3 22 17 18 17 18 4 10 4 10 2 5 2 5 23 24 25 23 24 25 23 24 25 135.5645 -2.2432 2.9116 -134.5758 -51.7786 135.894 -126.724 60.9487 3.1333 -176.9424 178.5753 -1.5003 99.2261 -138.3084 -22.1901 -75.2735 47.192 163.3102 1.35 -179.3904 176.7446 -3.9958 -168.7173 3.8042 -1.8602 178.554 179.2757 -0.4265 -0.5609 -179.7837 -179.5822 0.5058 -0.3488 179.2306 -147.7743 0.2607 0.1527 148.1877 -10.9567 168.7297 176.7451 -3.5684 1.2423 -178.8279 -178.5165 1.4133 -60.2262 -179.4553 60.101 178.6731 59.444 -60.9997 60.0133 -59.2158 -179.6596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5260 LenP2D= 18092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.86D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00437 0.00775 0.01227 0.01566 0.01671 0.01718 0.01727 0.01975 0.02070 0.02157 0.02293 0.03193 0.03324 0.03662 0.04242 0.04672 0.05049 0.05256 0.05409 0.05611 0.05742 0.09125 0.09589 0.10802 0.12231 0.12750 0.15483 0.16000 0.16013 0.16045 0.16179 0.16325 0.17864 0.22233 0.23388 0.23794 0.24721 0.24995 0.25069 0.25316 0.26187 0.27194 0.30307 0.30610 0.31927 0.32394 0.32452 0.33461 0.33765 0.34009 0.34082 0.34142 0.34330 0.34438 0.34610 0.35156 0.35351 0.36325 0.40139 0.41614 0.42416 0.43171 0.46003 0.47194 0.49372 0.51671 0.52659 0.55956 RFO step: Lambda=-6.39020698D-07. 1 2 3 0.00198483 0.00000213 0.00000000 0.00000800 0.00000791 0.00000791 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 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 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 2.78879 2.79456 2.61207 2.64095 2.78818 2.65152 2.59918 2.58723 2.66412 2.54468 2.57777 2.58312 2.91142 2.06803 2.07175 2.07171 2.06735 2.69758 2.69847 2.91424 2.08752 2.08601 2.05743 2.06762 2.08448 2.08801 2.08694 2.23182 2.24360 2.19348 1.85213 2.23666 2.06962 1.81261 1.94871 2.02220 2.04384 2.08702 2.06476 2.01336 2.05059 2.02174 2.06054 2.09231 2.01056 2.07129 2.13277 2.07741 2.32604 1.93303 2.02410 2.23048 1.84230 2.21041 1.96255 1.88032 1.87414 1.93797 1.91963 1.88640 1.98465 2.12337 2.17514 2.23574 2.01892 2.02851 1.92568 1.91750 1.94153 1.88921 1.89763 1.89113 2.27682 -0.19307 0.18569 -2.28810 -0.80596 2.39940 -2.25725 0.94811 0.03381 -3.10914 3.13250 -0.01045 1.39414 -2.74793 -0.71979 -1.69504 0.44608 2.47422 0.00847 -3.13990 3.10575 -0.04262 -3.05126 0.02863 -0.01138 3.13559 3.13089 -0.00453 -0.00244 -3.13703 -3.13983 0.00339 -0.00490 3.13129 -2.60672 0.00463 0.00905 2.62041 -0.08667 3.04850 3.11890 -0.02912 0.00960 -3.13333 -3.12699 0.01326 -1.05955 -3.14115 1.04804 3.11532 1.03373 -1.06027 1.02812 -1.05348 3.13571 -0.00003 -0.00001 0.00011 0.00012 0.00005 0.00006 0.00003 -0.00019 -0.00011 0.00003 -0.00004 0.00013 0.00006 -0.00001 -0.00003 -0.00003 0.00000 -0.00011 0.00021 -0.00011 0.00006 0.00011 -0.00007 0.00005 -0.00003 -0.00006 -0.00006 -0.00003 0.00000 -0.00014 -0.00003 0.00017 0.00009 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00009 -0.00004 -0.00003 0.00000 0.00003 0.00010 -0.00004 -0.00006 -0.00007 0.00003 0.00003 0.00001 0.00002 -0.00002 0.00002 0.00006 -0.00008 -0.00002 0.00006 -0.00005 0.00002 0.00007 0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00005 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00008 -0.00010 0.00011 0.00046 -0.00007 0.00000 0.00011 -0.00054 -0.00011 0.00015 -0.00014 0.00036 0.00038 -0.00010 -0.00013 -0.00011 -0.00007 -0.00027 0.00048 -0.00029 0.00022 0.00030 -0.00019 0.00019 -0.00013 -0.00019 -0.00022 -0.00014 0.00021 -0.00079 0.00010 0.00072 0.00032 0.00019 -0.00004 -0.00007 -0.00002 0.00008 -0.00037 0.00028 -0.00007 -0.00011 -0.00043 0.00012 0.00034 -0.00028 0.00052 -0.00026 -0.00014 -0.00001 0.00016 0.00034 -0.00020 -0.00014 -0.00038 0.00056 -0.00033 0.00012 0.00005 -0.00002 -0.00007 0.00074 -0.00067 -0.00005 0.00044 -0.00040 0.00020 0.00062 0.00013 -0.00025 -0.00054 -0.00019 -0.00058 -0.00095 0.00053 0.00017 0.00111 0.00152 0.00064 0.00105 -0.00101 -0.00084 -0.00035 -0.00017 0.00217 0.00246 0.00256 0.00139 0.00168 0.00177 0.00033 0.00047 0.00096 0.00110 0.00095 0.00058 -0.00046 -0.00009 0.00048 0.00021 -0.00033 -0.00049 0.00043 0.00022 0.00005 -0.00032 -0.00010 0.00006 -0.00003 0.00013 -0.00104 -0.00076 -0.00063 -0.00034 -0.00002 0.00015 -0.00024 -0.00007 0.00046 0.00026 0.00001 -0.00007 -0.00028 -0.00053 -0.00016 -0.00037 -0.00062 -0.00013 0.00000 0.00006 -0.00009 0.00028 0.00002 0.00005 -0.00013 -0.00021 -0.00008 -0.00005 0.00011 0.00004 0.00005 0.00004 0.00005 0.00004 -0.00012 0.00014 -0.00016 -0.00008 0.00004 0.00001 -0.00004 0.00007 0.00002 0.00009 0.00016 0.00048 -0.00012 -0.00013 0.00029 0.00006 -0.00008 0.00005 0.00000 0.00008 0.00011 0.00017 -0.00024 0.00008 0.00012 0.00015 0.00006 -0.00023 -0.00003 -0.00002 0.00000 -0.00005 0.00004 0.00000 0.00003 0.00001 -0.00004 0.00005 -0.00033 0.00054 -0.00015 0.00012 -0.00023 0.00016 -0.00014 -0.00002 -0.00007 0.00014 -0.00007 -0.00023 0.00001 0.00009 0.00003 0.00014 -0.00004 -0.00075 -0.00043 0.00004 0.00016 0.00032 0.00117 -0.00019 0.00066 -0.00047 -0.00080 0.00031 -0.00002 -0.00178 -0.00216 -0.00232 -0.00271 -0.00310 -0.00326 -0.00015 -0.00021 0.00065 0.00058 0.00043 -0.00039 0.00019 -0.00009 -0.00019 -0.00026 0.00025 0.00032 -0.00040 0.00000 0.00002 0.00030 -0.00003 -0.00014 -0.00001 -0.00012 -0.00054 -0.00046 0.00032 0.00040 0.00018 -0.00014 0.00012 -0.00021 -0.00007 0.00003 0.00001 0.00043 0.00053 0.00051 0.00072 0.00082 0.00081 -0.00023 -0.00012 0.00017 0.00037 0.00021 0.00002 0.00017 -0.00067 -0.00032 0.00007 -0.00019 0.00047 0.00045 -0.00005 -0.00009 -0.00007 -0.00002 -0.00039 0.00061 -0.00045 0.00014 0.00034 -0.00018 0.00015 -0.00006 -0.00017 -0.00014 0.00007 0.00073 -0.00091 -0.00003 0.00100 0.00038 0.00010 0.00000 -0.00007 0.00006 0.00020 -0.00020 0.00004 0.00001 0.00001 -0.00029 0.00019 0.00011 -0.00031 0.00050 -0.00025 -0.00019 0.00003 0.00016 0.00038 -0.00019 -0.00018 -0.00033 0.00023 0.00021 -0.00003 0.00018 -0.00025 0.00009 0.00060 -0.00069 -0.00011 0.00058 -0.00047 -0.00003 0.00063 0.00022 -0.00022 -0.00040 -0.00023 -0.00133 -0.00139 0.00056 0.00031 0.00141 0.00267 0.00048 0.00174 -0.00148 -0.00163 -0.00004 -0.00019 0.00040 0.00030 0.00024 -0.00132 -0.00142 -0.00148 0.00018 0.00026 0.00161 0.00169 0.00138 0.00019 -0.00027 -0.00018 0.00030 -0.00005 -0.00008 -0.00017 0.00004 0.00022 0.00006 -0.00002 -0.00013 -0.00008 -0.00004 0.00002 -0.00158 -0.00122 -0.00031 0.00005 0.00016 0.00001 -0.00012 -0.00027 0.00039 0.00028 0.00002 0.00035 0.00024 -0.00002 0.00056 0.00045 0.00019 2.78856 2.79444 2.61224 2.64132 2.78839 2.65154 2.59934 2.58656 2.66381 2.54475 2.57758 2.58358 2.91187 2.06797 2.07166 2.07165 2.06733 2.69719 2.69908 2.91379 2.08766 2.08635 2.05725 2.06777 2.08442 2.08785 2.08680 2.23188 2.24433 2.19257 1.85210 2.23767 2.07000 1.81271 1.94871 2.02213 2.04391 2.08722 2.06456 2.01340 2.05061 2.02175 2.06025 2.09250 2.01068 2.07098 2.13326 2.07715 2.32585 1.93306 2.02426 2.23086 1.84210 2.21022 1.96222 1.88055 1.87435 1.93794 1.91980 1.88616 1.98474 2.12397 2.17446 2.23563 2.01951 2.02804 1.92565 1.91813 1.94175 1.88899 1.89724 1.89091 2.27549 -0.19445 0.18625 -2.28779 -0.80455 2.40207 -2.25677 0.94985 0.03233 -3.11078 3.13246 -0.01064 1.39453 -2.74763 -0.71955 -1.69636 0.44466 2.47274 0.00865 -3.13964 3.10735 -0.04093 -3.04987 0.02882 -0.01165 3.13541 3.13119 -0.00458 -0.00252 -3.13720 -3.13979 0.00361 -0.00484 3.13127 -2.60686 0.00456 0.00902 2.62043 -0.08825 3.04728 3.11859 -0.02906 0.00976 -3.13332 -3.12711 0.01299 -1.05916 -3.14086 1.04806 3.11567 1.03397 -1.06029 1.02868 -1.05302 3.13590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000052 0.008204 0.001985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.890578e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 11 11 11 12 13 14 14 14 6 7 8 10 11 12 8 13 9 12 10 13 7 15 16 17 18 9 10 14 19 20 21 22 23 24 25 1.4758 1.4788 1.3822 1.3975 1.4754 1.4031 1.3754 1.3691 1.4098 1.3466 1.3641 1.3669 1.5407 1.0944 1.0963 1.0963 1.094 1.4275 1.428 1.5422 1.1047 1.1039 1.0887 1.0941 1.1031 1.1049 1.1044 -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 = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-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 6 7 10 10 11 8 9 10 1 1 7 7 15 1 1 6 6 17 1 1 3 4 4 8 2 2 5 2 2 2 14 14 19 2 2 4 3 3 5 11 11 11 23 23 24 1 1 2 2 2 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 8 11 12 12 13 12 13 15 16 15 16 16 17 18 17 18 18 3 9 9 8 10 10 5 9 9 14 19 20 19 20 20 4 21 21 5 22 22 23 24 25 24 25 25 127.8737 128.5489 125.6772 106.1192 128.1513 118.5807 103.8549 111.6528 115.8634 117.1037 119.5775 118.3021 115.3573 117.4903 115.8374 118.0602 119.8807 115.1968 118.676 122.1984 119.0266 133.2724 110.7545 115.9723 127.7972 105.5558 126.6469 112.4461 107.7344 107.3805 111.0377 109.9865 108.083 113.7119 121.6603 124.6266 128.0986 115.6759 116.2249 110.3333 109.8647 111.2416 108.2437 108.7264 108.354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 8 8 8 8 6 6 7 7 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 8 8 12 12 9 9 13 13 10 10 15 15 16 16 1 1 3 3 4 4 8 8 2 2 2 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 6 6 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 8 13 13 9 9 12 12 10 10 13 13 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 16 17 18 3 9 3 9 5 9 5 9 14 19 20 14 19 20 4 21 4 21 1 9 5 22 8 10 2 21 2 9 3 22 17 18 17 18 4 10 4 10 2 5 2 5 23 24 25 23 24 25 23 24 130.4522 -11.062 10.6395 -131.0985 -46.178 137.4754 -129.3307 54.3226 1.937 -178.1408 179.479 -0.5988 79.8781 -157.445 -41.2407 -97.1186 25.5583 141.7625 0.4852 -179.9028 177.9461 -2.4419 -174.824 1.6405 -0.6519 179.6562 179.387 -0.2594 -0.1399 -179.7385 -179.899 0.1944 -0.2808 179.4097 -149.3542 0.2654 0.5187 150.1384 -4.9661 174.6661 178.6996 -1.6682 0.5503 -179.5264 -179.1633 0.76 -60.7079 -179.9744 60.0484 178.4949 59.2284 -60.7488 58.9068 -60.3598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12979999999993 AuxInfo=1/0/N:14,11,6,7,13,12,9,10,8,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s6;s1s3;s4s8;s2s5s9;s2;s2s4;s3s5;s11;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737560 0.000000 2.388606 4.114237 0.000000 3.146170 2.301787 3.770221 0.000000 4.262051 2.510153 2.448202 3.645879 0.000000 1.488800 6.001857 3.074881 4.396189 5.285315 0.000000 1.488937 5.367754 3.611569 3.392118 5.321629 1.519528 0.000000 1.411465 3.596549 1.363972 2.599666 2.863344 2.551990 2.546045 0.000000 2.477247 2.267909 2.405876 1.402498 2.494307 3.748163 3.217936 1.425814 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15957 0.83055 0.85754 0.80039 0.91695 1.00520 1.05558 0.02642 0.16943 0.28438 1.15925 0.83098 0.83184 0.70818 0.97784 0.98432 1.10793 0.07623 0.09553 0.39087 1.15972 0.83037 0.88423 0.73869 1.09304 0.96084 0.88150 0.17810 0.02007 0.28625 1.15980 0.83027 0.88755 0.76787 0.99815 1.02600 0.88486 0.03227 0.18836 0.28161 1.15972 0.83038 0.88510 0.72544 1.08644 0.96237 0.88713 0.15417 0.04756 0.28182 1.17429 0.81432 0.75180 0.60221 0.84412 0.91768 0.88329 0.11574 0.13165 0.16321 1.17430 0.81432 0.75271 0.60374 0.88128 0.90278 0.85971 0.15258 0.12113 0.14152 1.17441 0.81404 0.77602 0.32544 0.88222 0.87345 0.79564 0.05046 -0.00262 0.20066 1.17425 0.81397 0.75452 0.40134 0.92150 0.84708 0.85668 -0.01254 0.10560 0.23407 1.17430 0.81410 0.76537 0.28169 0.86521 0.88146 0.83360 0.05137 0.00578 0.20149 1.17431 0.81432 0.73425 0.64120 0.75047 0.96187 0.92331 0.06952 0.17908 0.10248 1.17443 0.81419 0.77983 0.43567 0.87964 0.85905 0.82227 0.11343 0.13161 0.21463 1.17447 0.81424 0.78117 0.48032 0.83615 0.94593 0.77032 0.20680 0.15931 0.20578 1.17421 0.81438 0.72818 0.66940 0.92556 0.93362 0.86725 0.20772 0.23009 0.11816 0.51397 0.24752 0.51122 0.24019 0.51235 0.24175 0.51380 0.24527 0.51018 0.26973 0.50258 0.24220 0.51469 0.21418 0.51118 0.24837 0.50999 0.24492 0.51119 0.26140 0.51376 0.25934 -2.4865 -1.3340 -2.2636 3.6175 -62.1756 -85.4657 -83.7928 2.9087 -3.2073 -0.6546 14.9691 -8.3210 -6.6481 2.9087 -3.2073 -0.6546 -7.9883 -19.1666 -26.8654 -3.5838 -29.3893 -22.4034 -2.2544 -6.3884 -10.2800 0.0708 -2558.8060 -763.1739 -299.4250 -1.0350 -69.4210 26.7898 -94.5083 -69.6552 -112.7831 -616.5695 -554.6211 -181.7708 -49.5956 -20.5588 3.9999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12979999999993 AuxInfo=1/0/N:14,11,6,7,13,12,9,10,8,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s6;s1s3;s4s8;s2s5s9;s2;s2s4;s3s5;s11;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.708091 0.000000 2.372128 4.098541 0.000000 3.135113 2.302539 3.786775 0.000000 4.252365 2.480030 2.460159 3.652197 0.000000 1.475763 5.996082 3.091720 4.419135 5.300235 0.000000 1.478815 5.376454 3.653375 3.418301 5.353677 1.540656 0.000000 1.382247 3.579039 1.375426 2.604660 2.873586 2.567709 2.577825 0.000000 2.459912 2.250009 2.415558 1.409794 2.495030 3.766448 3.249328 1.427500 0.000000 3.713083 1.397528 2.721688 2.335248 1.364097 4.940927 4.618535 2.421209 1.427968 0.000000 6.139500 1.475440 5.227807 3.725936 3.096633 7.401602 6.834454 4.937849 3.687745 2.556397 0.000000 4.377941 1.403124 4.515173 1.346589 3.572854 5.676416 4.739984 3.585445 2.170259 2.238455 2.589093 0.000000 3.616097 3.614556 1.369104 4.108548 1.366927 4.434313 4.848299 2.359656 2.723659 2.259484 4.435504 4.435995 0.000000 6.825180 2.508520 5.765752 4.549768 3.617586 7.909660 7.382654 5.597591 4.450309 3.322955 1.542151 3.497094 4.896009 0.000000 2.187349 6.874651 3.760762 5.257338 6.091612 1.094352 2.288157 3.377009 4.626713 5.796965 8.285746 6.540073 5.129260 8.885797 0.000000 2.203189 6.161455 3.013940 4.850003 5.211604 1.096321 2.275340 2.833182 4.047153 5.034314 7.485712 6.002901 4.259498 7.799537 1.851256 0.000000 2.210315 5.124138 3.932167 3.232582 5.309363 2.272562 1.096304 2.854665 3.218712 4.500951 6.529333 4.448081 4.963096 6.888187 3.188735 2.576161 0.000000 2.189492 5.933108 4.535844 3.774325 6.166723 2.291253 1.093997 3.387175 3.898048 5.320638 7.404653 5.109806 5.728739 8.071947 2.625858 3.195010 1.849300 0.000000 6.741974 2.095269 6.101009 4.017243 4.099716 8.065694 7.343886 5.651681 4.307149 3.391624 1.104670 2.721255 5.410148 2.195820 8.923708 8.251810 7.042557 7.785166 0.000000 6.384076 2.090093 5.169095 4.339831 2.853453 7.662166 7.275763 5.112015 4.031556 2.732342 1.103871 3.360445 4.197299 2.181850 8.475990 7.740081 7.097070 7.869791 1.787687 0.000000 5.292678 2.181236 5.599662 2.159817 4.568239 6.564228 5.478313 4.622971 3.229827 3.275905 2.895796 1.088746 5.505850 3.733990 7.412048 6.930682 5.121651 5.710597 2.619210 3.790276 0.000000 4.460003 4.540945 2.090377 5.201762 2.094618 5.074629 5.713498 3.327027 3.817321 3.255701 5.153685 5.475995 1.094137 5.486585 5.666642 4.767807 5.858814 6.619107 6.170112 4.757661 6.530016 0.000000 6.525997 2.782673 5.198796 4.711400 3.079311 7.490770 7.150782 5.243525 4.309068 3.119945 2.185670 3.904896 4.242715 1.103057 8.472909 7.253368 6.661188 7.952556 3.107516 2.518009 4.382167 4.709994 0.000000 7.888286 3.453805 6.721717 5.578803 4.438898 8.986680 8.480527 6.635424 5.496768 4.300731 2.181082 4.445970 5.742377 1.104930 9.950828 8.863194 7.992437 9.158271 2.530210 2.521188 4.542696 6.214712 1.789055 0.000000 6.873757 2.792050 6.124526 4.415153 4.262569 7.895395 7.211610 5.768809 4.567150 3.713116 2.198158 3.372802 5.445681 1.104359 8.916045 7.784918 6.588471 7.863322 2.560365 3.106712 3.423324 6.133837 1.794026 1.791355 0.000000 1.4920686 0.4632106 0.3757764 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5270 LenP2D= 18135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.86D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -622.274407814908 -622.285617974948 -0.011210160040 -622.403551599436 -0.117933624487 -622.409483350773 -0.005931751337 -622.438782171211 -0.029298820438 -622.441399502137 -0.002617330926 -622.441724791256 -0.000325289119 -622.441754047439 -0.000029256182 -622.441756967989 -0.000002920550 -622.441705144742 0.000051823246 -622.441705213029 -0.000000068287 -622.441705335427 -0.000000122398 -622.441705416219 -0.000000080792 -622.441705430081 -0.000000013863 -622.441705430657 -0.000000000576 -622.441705430717 -0.000000000060 -622.441705430749 -0.000000000032 -622.441705431 17 6.195658835812e+02 -3.158486012724e+03 1.061480073574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.78277705e-01 -5.24853337e-01 -8.90585254e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012557564 0.010684344 -0.010426671 0.003754018 -0.006017802 -0.001013667 -0.002233504 0.007921046 0.004650167 0.005422066 -0.008424555 -0.002030303 -0.015832870 -0.008785167 -0.000917647 0.010490641 0.003925657 0.005230571 0.003319660 -0.015637525 -0.000187976 0.005592464 -0.007395970 0.005771672 -0.015445791 0.003371405 -0.000308933 0.017110413 0.003913220 0.000684088 -0.002045786 0.001828629 0.011215561 -0.000231591 0.022253688 0.008189996 0.012362197 -0.000956034 -0.003083343 -0.003118066 0.004400250 -0.007362432 -0.000594161 -0.003864238 0.000483350 -0.007186197 0.000941425 -0.002117063 -0.003501752 0.006568089 -0.000621414 0.002504986 0.001902650 0.001840469 0.003238002 0.003418649 -0.002307345 0.004233451 -0.007871973 -0.004958750 -0.002233140 -0.003902562 -0.001059215 -0.001220898 -0.005969314 -0.002010021 0.002427632 0.002549404 0.000471909 -0.005036970 0.000639370 0.001486075 0.000782761 -0.005492686 -0.001619078 0.022253688 0.006726090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -622.446248609737 -622.446503268289 -0.000254658553 -622.446500630524 0.000002637765 -622.446504278695 -0.000003648171 -622.446472670251 0.000031608444 -622.446472507446 0.000000162805 -622.446472886707 -0.000000379260 -622.446472944592 -0.000000057885 -622.446472972286 -0.000000027694 -622.446472972768 -0.000000000482 -622.446472972802 -0.000000000034 -622.446472972807 -0.000000000005 -622.446472973 12 6.196510906590e+02 -3.164078863418e+03 1.064238730075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.067575 -14.030730 -14.003099 -14.002673 -13.994793 -9.987634 -9.973576 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15938 0.83077 0.84327 0.75961 0.93480 1.00428 1.09164 0.01359 0.15288 0.30425 1.15922 0.83098 0.83258 0.69864 0.98199 0.98558 1.11452 0.07902 0.07111 0.39958 1.15974 0.83036 0.88524 0.73812 1.08546 0.96391 0.88422 0.16328 0.02904 0.29793 1.15985 0.83023 0.89029 0.77862 0.99432 1.01821 0.88326 0.04077 0.17939 0.29001 1.15976 0.83032 0.88706 0.73921 1.08330 0.95866 0.88651 0.16712 0.02604 0.29158 1.17431 0.81432 0.75276 0.60389 0.84085 0.90221 0.89446 0.11755 0.12036 0.17596 1.17432 0.81432 0.75384 0.60658 0.87529 0.88520 0.87401 0.15345 0.10778 0.15432 1.17439 0.81406 0.77588 0.31189 0.88277 0.88024 0.79512 0.05587 0.00432 0.19705 1.17423 0.81396 0.75329 0.39731 0.92167 0.85054 0.86040 -0.00165 0.08747 0.24210 1.17428 0.81406 0.76702 0.27172 0.87026 0.88733 0.83664 0.05044 -0.01446 0.20766 1.17431 0.81431 0.73682 0.63173 0.74896 0.95672 0.93222 0.07477 0.14619 0.12484 1.17441 0.81420 0.77902 0.43117 0.88013 0.86860 0.81975 0.12412 0.12784 0.21801 1.17446 0.81423 0.78172 0.47536 0.83780 0.95560 0.76317 0.20933 0.15898 0.21177 1.17424 0.81440 0.72692 0.67978 0.92247 0.92365 0.86553 0.20772 0.21393 0.13085 0.51387 0.24326 0.51069 0.24043 0.51161 0.24358 0.51382 0.24042 0.51420 0.27285 0.51009 0.23977 0.51248 0.22170 0.51579 0.24124 0.50792 0.23686 0.50865 0.26955 0.50970 0.27038 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 N N N N N C C C C C C C C C H H H H H H H H H H H -0.094464 -0.153221 -0.037285 -0.064948 -0.029560 -0.396688 -0.399107 0.108411 -0.099311 0.135042 -0.340874 -0.237232 -0.382407 -0.659482 0.242871 0.248879 0.244809 0.245762 0.212946 0.250139 0.265817 0.242974 0.255216 0.221792 0.219921 0.00000 -7.52325727e-01 -6.02656628e-01 -8.14295831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9122 -1.5318 -2.0697 3.2073 -61.6032 -85.8099 -83.4620 2.6482 -3.3070 -0.7671 15.3552 -8.8515 -6.5037 2.6482 -3.3070 -0.7671 3.2340 -14.1414 -23.5177 -4.1901 -31.4553 -17.3780 0.4329 -4.7728 -9.5085 -0.7261 -2517.7864 -794.9339 -259.0598 12.6347 -49.1896 36.9278 -67.2362 -55.9580 -77.9762 -611.6755 -539.8052 -184.9443 -40.8416 -17.8415 6.4560 0 -622.446473 7.392E-9 9.406E-5 11.4162022,-6.5808865,-4.8353157,1.968837,-2.4586694,-0.570297 C01 [X(C9H11N5)] -0.7523257 -0.6026566 -0.8142958 @ 0.000131916 -0.000073233 -0.000018366 -0.000069771 -0.000213179 -0.000126480 -0.000232498 0.000067537 -0.000024437 0.000049330 0.000078980 0.000028399 -0.000060533 -0.000075837 -0.000038199 -0.000007434 0.000085230 0.000027650 -0.000025476 -0.000040184 -0.000010644 -0.000127222 -0.000101138 -0.000096487 0.000221405 -0.000090323 0.000049137 -0.000224124 0.000278527 0.000056139 0.000019032 0.000137617 -0.000101792 -0.000044203 -0.000028576 -0.000007937 0.000374179 -0.000042807 0.000028490 0.000013464 -0.000113530 0.000145572 -0.000015207 0.000027871 -0.000004083 0.000017596 -0.000020660 0.000017024 0.000019185 -0.000001142 0.000019629 -0.000016212 -0.000002906 -0.000004439 -0.000046873 -0.000036515 0.000023174 -0.000043251 0.000052092 0.000092223 0.000097226 0.000018706 -0.000007632 -0.000054249 0.000056152 0.000007821 -0.000020959 -0.000027859 -0.000024592 0.000058203 0.000003836 -0.000050209 -0.000013525 0.000061339 0.000020037 178.12979999999993 AuxInfo=1/0/N:14,11,6,7,13,12,9,10,8,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s6;s1s3;s4s8;s2s5s9;s2;s2s4;s3s5;s11;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000233887 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.12979999999993 0 1 AuxInfo=1/0/N:14,11,6,7,13,12,9,10,8,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s6;s1s3;s4s8;s2s5s9;s2;s2s4;s3s5;s11;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21395.inp" -scrdir="/scratch/" chk=000233887-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 000233887 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000370 0.000092 0.119952 0.034400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.352892e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.7425571417 162 380 162 50 50 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 25 25 25 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 0 178.12979999999993 AuxInfo=1/0/N:14,11,6,7,13,12,9,10,8,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s6;s1s3;s4s8;s2s5s9;s2;s2s4;s3s5;s11;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.708091 0.000000 2.372128 4.098541 0.000000 3.135113 2.302539 3.786775 0.000000 4.252364 2.480030 2.460159 3.652197 0.000000 1.475763 5.996082 3.091720 4.419135 5.300235 0.000000 1.478816 5.376454 3.653375 3.418301 5.353677 1.540656 0.000000 1.382246 3.579039 1.375426 2.604660 2.873587 2.567708 2.577825 0.000000 2.459912 2.250008 2.415559 1.409794 2.495030 3.766448 3.249329 1.427501 0.000000 3.713083 1.397529 2.721688 2.335247 1.364097 4.940926 4.618535 2.421209 1.427968 0.000000 6.139499 1.475440 5.227808 3.725936 3.096633 7.401602 6.834454 4.937849 3.687744 2.556397 0.000000 4.377941 1.403124 4.515173 1.346589 3.572854 5.676416 4.739984 3.585446 2.170259 2.238456 2.589093 0.000000 3.616096 3.614557 1.369104 4.108548 1.366927 4.434313 4.848299 2.359656 2.723659 2.259484 4.435505 4.435996 0.000000 6.825180 2.508521 5.765752 4.549768 3.617586 7.909660 7.382654 5.597591 4.450309 3.322955 1.542151 3.497094 4.896009 0.000000 2.187350 6.874652 3.760763 5.257339 6.091613 1.094353 2.288158 3.377010 4.626714 5.796966 8.285747 6.540074 5.129261 8.885798 0.000000 2.203189 6.161455 3.013941 4.850003 5.211605 1.096320 2.275340 2.833182 4.047153 5.034314 7.485712 6.002902 4.259499 7.799537 1.851256 0.000000 2.210315 5.124138 3.932168 3.232582 5.309363 2.272561 1.096304 2.854665 3.218712 4.500951 6.529332 4.448081 4.963096 6.888187 3.188735 2.576160 0.000000 2.189493 5.933108 4.535844 3.774325 6.166724 2.291253 1.093997 3.387175 3.898049 5.320638 7.404653 5.109807 5.728739 8.071948 2.625858 3.195010 1.849301 0.000000 6.741973 2.095269 6.101008 4.017243 4.099715 8.065694 7.343886 5.651681 4.307149 3.391624 1.104669 2.721255 5.410148 2.195820 8.923708 8.251810 7.042557 7.785166 0.000000 6.384076 2.090093 5.169096 4.339832 2.853453 7.662166 7.275763 5.112016 4.031556 2.732342 1.103871 3.360446 4.197299 2.181850 8.475991 7.740081 7.097070 7.869792 1.787687 0.000000 5.292678 2.181235 5.599663 2.159818 4.568239 6.564228 5.478313 4.622971 3.229827 3.275906 2.895795 1.088745 5.505850 3.733991 7.412049 6.930682 5.121651 5.710598 2.619210 3.790276 0.000000 4.460002 4.540945 2.090376 5.201761 2.094618 5.074629 5.713498 3.327026 3.817320 3.255701 5.153686 5.475996 1.094136 5.486586 5.666641 4.767807 5.858813 6.619107 6.170111 4.757661 6.530016 0.000000 6.525997 2.782674 5.198796 4.711400 3.079311 7.490769 7.150782 5.243525 4.309068 3.119945 2.185670 3.904895 4.242715 1.103057 8.472910 7.253368 6.661187 7.952556 3.107516 2.518009 4.382167 4.709994 0.000000 7.888285 3.453805 6.721717 5.578802 4.438898 8.986679 8.480527 6.635424 5.496767 4.300731 2.181081 4.445970 5.742377 1.104929 9.950828 8.863194 7.992437 9.158271 2.530209 2.521187 4.542696 6.214712 1.789055 0.000000 6.873757 2.792051 6.124526 4.415153 4.262569 7.895395 7.211610 5.768809 4.567150 3.713116 2.198158 3.372802 5.445681 1.104359 8.916045 7.784918 6.588470 7.863322 2.560365 3.106712 3.423324 6.133837 1.794026 1.791355 0.000000 C9H11N5 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 0 178.12979999999993 AuxInfo=1/0/N:14,11,6,7,13,12,9,10,8,5,3,4,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2/rA:25NNN2N2N2CCC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s6;s1s3;s4s8;s2s5s9;s2;s2s4;s3s5;s11;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4920683 0.4632106 0.3757764 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= 5671 NPrTT= 29247 LenC2= 5270 LenP2D= 18135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.86D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -622.284748610973 -622.298907384098 -0.014158773125 -622.411636628883 -0.112729244785 -622.415006721180 -0.003370092297 -622.443454614854 -0.028447893674 -622.446057696202 -0.002603081348 -622.446421252432 -0.000363556230 -622.446449784699 -0.000028532267 -622.446452724704 -0.000002940005 -622.446457803321 -0.000005078617 -622.446457766750 0.000000036571 -622.446458016621 -0.000000249871 -622.446458092487 -0.000000075866 -622.446458107328 -0.000000014840 -622.446458108626 -0.000000001299 -622.446458108714 -0.000000000088 -622.446458108715 -0.000000000001 -622.446458109 17 6.196511274628e+02 -3.164078778054e+03 1.064238635341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.18D-15 1.28D-09 XBig12= 4.32D+02 1.59D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 2.19D+02 2.00D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 8.45D-01 9.89D-02. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 4.10D-04 2.31D-03. 52 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 7.99D-08 2.30D-05. 10 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 8.07D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 8.61D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.031 -1.466 137.947 -3.175 1.741 71.928 353.513 1.829 289.089 -4.300 6.734 113.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550.700S 2017-12-19T01:46:06.000+01:00 -14.06759 -14.03073 -14.00310 -14.00268 -13.99479 -9.98763 -9.97358 -9.97040 -9.95865 -9.95623 -9.94626 -9.94482 -9.93787 -9.90100 -0.95657 -0.92294 -0.88839 -0.83585 -0.80521 -0.71932 -0.70520 -0.66234 -0.60287 -0.58992 -0.58636 -0.56887 -0.51950 -0.49395 -0.48750 -0.46557 -0.45370 -0.43212 -0.41665 -0.41010 -0.40551 -0.38172 -0.37255 -0.34865 -0.34716 -0.33485 -0.32627 -0.32334 -0.31457 -0.30577 -0.25739 -0.24337 -0.23761 -0.22743 -0.19996 -0.19269 -0.06663 -0.03885 -0.00916 0.05085 0.06966 0.07508 0.08564 0.09241 0.09373 0.09681 0.10472 0.10995 0.12166 0.14046 0.14974 0.15623 0.15801 0.16080 0.18482 0.18734 0.19681 0.20710 0.21755 0.22404 0.22988 0.23224 0.24532 0.25147 0.25401 0.25838 0.26290 0.27175 0.27550 0.29175 0.29694 0.30323 0.31185 0.31973 0.32678 0.33303 0.34245 0.35108 0.36310 0.37914 0.38727 0.38918 0.40236 0.41399 0.42381 0.43148 0.43673 0.46360 0.47520 0.51877 0.52568 0.53003 0.54901 0.58594 0.59139 0.60552 0.61558 0.63702 0.64973 0.67474 0.68361 0.70386 0.71403 0.74642 0.78535 0.81039 0.82737 0.84119 0.85948 0.87223 0.88807 0.90166 0.93538 0.94187 0.96888 1.01074 1.02411 1.04612 1.06583 1.08628 1.09431 1.09877 1.11312 1.15642 1.17092 1.18932 1.20673 1.24607 1.27688 1.33311 1.40835 1.46012 1.48892 1.54482 22.35415 22.44715 22.46771 22.49669 22.50549 22.56773 22.58108 22.61104 22.71749 31.47160 31.48170 31.52440 31.55743 31.57385 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 N N N N N C C C C C C C C C H H H H H H H H H H H -0.094514 -0.153090 -0.037423 -0.064930 -0.029616 -0.396690 -0.399138 0.108608 -0.099296 0.134918 -0.340746 -0.237316 -0.382409 -0.659485 0.242870 0.248888 0.244808 0.245778 0.212917 0.250121 0.265845 0.242990 0.255226 0.221775 0.219910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N N N C C C C C C C C C -0.094514 -0.153090 -0.037423 -0.064930 -0.029616 0.095068 0.091449 0.108608 -0.099296 0.134918 0.122292 0.028529 -0.139420 0.037426 0.00000 7.71631370e-01 -7.86115058e-01 6.15567759e-01 1.89031434e+02 -1.46550106e+00 1.37946846e+02 -3.17543460e+00 1.74115454e+00 7.19284322e+01 -11.0302 -5.8652 -0.0003 0.0004 0.0005 6.2197 22.2196 59.3564 76.7922 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 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 21.6611 59.3548 76.7836 126.0731 141.8707 186.3964 196.3677 229.2728 268.4135 296.9104 358.3888 409.3342 435.8247 513.8740 563.4577 590.1977 640.4643 654.3688 667.6508 695.6320 786.1806 787.2704 790.6574 803.7370 825.3441 865.4789 922.3614 927.0260 950.3152 992.7778 1008.8641 1065.3456 1091.8233 1095.9315 1103.5044 1107.9584 1120.3673 1140.9830 1172.1996 1202.1329 1210.5124 1259.0337 1293.6181 1308.5333 1341.0625 1356.1374 1367.3808 1389.8608 1390.3482 1428.9083 1461.9920 1464.4957 1468.7041 1476.7972 1486.4301 1490.5309 1536.7143 1573.8680 2991.6866 3018.6315 3073.6601 3079.8695 3087.5990 3091.8381 3106.8772 3163.3203 3183.2746 3199.0978 3224.0844 2.4852 3.7886 3.3857 4.6481 2.5557 2.2877 2.5029 3.9878 1.6066 5.6649 4.4602 3.9790 6.8283 4.2462 3.8355 6.2515 5.2985 5.7175 7.0782 5.3320 1.1859 1.3959 2.3086 5.2304 1.8386 5.8060 6.1852 1.4550 2.6746 1.3411 2.0966 2.0759 1.9234 1.3440 1.4937 2.6132 1.4588 1.7621 3.7103 2.6628 1.8525 1.9242 6.7376 5.8018 1.8381 1.5640 3.1669 1.5227 1.3894 3.1876 1.4688 1.1229 1.0850 1.3552 1.0696 2.0603 7.1520 10.8205 1.0355 1.0601 1.1034 1.0485 1.0605 1.0998 1.1027 1.0919 1.1188 1.1175 1.0981 0.0007 0.0079 0.0118 0.0435 0.0303 0.0468 0.0569 0.1235 0.0682 0.2942 0.3375 0.3928 0.7642 0.6606 0.7175 1.2830 1.2805 1.4425 1.8590 1.5202 0.4319 0.5098 0.8503 1.9907 0.7379 2.5624 3.1003 0.7367 1.4231 0.7788 1.2573 1.3881 1.3509 0.9511 1.0716 1.8901 1.0788 1.3516 3.0038 2.2672 1.5994 1.7972 6.6430 5.8530 1.9477 1.6947 3.4887 1.7331 1.5824 3.8346 1.8498 1.4189 1.3789 1.7414 1.3924 2.6969 9.9510 15.7919 5.4604 5.6912 6.1418 5.8599 5.9565 6.1943 6.2715 6.4376 6.6796 6.7382 6.7252 0.2751 4.0458 4.5626 5.3872 1.4277 4.5016 8.9845 0.7282 1.7105 9.0366 5.8359 1.2780 4.2635 2.7486 4.2074 5.9378 23.1501 4.1797 6.6804 6.9267 17.0654 29.0712 14.5580 0.6008 10.8680 4.6418 5.9812 12.4875 46.4450 5.5302 13.8033 9.5669 6.3253 6.9099 2.1852 8.5529 26.2233 0.1211 24.4808 11.2092 56.2548 2.4448 64.1666 65.9431 59.4034 0.8521 27.4406 9.8111 11.6926 117.1268 25.5330 12.7191 12.3004 28.7793 19.6625 12.4437 73.3080 627.7823 22.9514 33.9783 2.4515 17.8360 44.8346 38.3841 24.5111 19.7051 0.8912 26.8628 0.3526 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.01 0.00 0.06 0.00 -0.04 0.00 -0.05 0.03 0.03 0.04 -0.04 0.05 -0.06 0.00 -0.03 0.01 0.02 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 0.04 -0.02 0.00 0.09 0.01 0.03 0.05 0.04 -0.05 0.03 -0.07 0.07 -0.28 0.05 -0.01 -0.06 0.00 -0.01 0.00 -0.01 0.03 0.02 0.05 0.04 -0.04 0.07 0.00 0.23 -0.25 -0.07 0.26 0.24 0.04 0.06 0.06 -0.07 0.03 -0.10 0.09 -0.40 0.31 0.07 -0.26 0.06 0.12 -0.45 -0.17 -0.01 0.01 0.04 0.00 -0.01 -0.06 0.01 0.01 -0.05 -0.01 0.01 -0.14 0.01 0.00 -0.06 0.09 -0.02 0.21 0.11 -0.01 0.09 0.00 0.02 -0.06 0.00 0.01 -0.12 0.00 0.00 -0.09 0.00 -0.02 0.12 -0.01 0.00 -0.10 0.01 0.01 -0.07 -0.20 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