Gaussian 09 GINC-KIMIK2023 CBGUSER 000292283 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.0843 0 1 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:14NN2N2C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1s2;s2s4;s3s4;s3s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22033.inp" -scrdir="/scratch/" chk=000292283.chk nprocshared=4 mem=7GB #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 000292283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 7 8 9 4 5 6 6 7 8 9 7 8 9 10 11 12 13 14 1.4316 1.4038 1.4028 1.3601 1.3817 1.3223 1.4016 1.4082 1.4362 1.3726 1.0901 1.0783 1.0771 1.0987 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 8 1 1 7 1 1 9 1 1 2 2 2 4 3 3 4 3 3 5 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 9 7 8 8 9 10 10 2 11 11 4 12 12 4 13 13 5 14 14 120.0966 107.0491 132.8543 107.9063 118.592 105.3969 117.3508 137.2523 117.8513 117.9229 124.2258 109.7544 124.4309 125.8147 109.8932 121.9447 128.162 122.4136 118.5803 119.0061 123.6957 114.345 121.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 7 7 6 6 9 9 8 8 1 1 8 8 1 1 7 7 1 1 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 7 7 7 7 8 8 8 8 9 9 9 9 7 8 7 8 9 10 9 10 2 11 2 11 1 11 4 12 4 13 5 14 2 12 2 12 3 13 3 13 3 14 3 14 -179.9598 -0.0042 0.0308 179.9863 -0.0483 -179.9906 179.964 0.0217 -0.036 179.9912 179.9528 -0.02 0.0265 179.9988 -0.0063 179.9975 -0.0139 -179.9493 -0.0444 -179.9758 -0.0156 179.9804 -179.9574 0.0385 0.0366 179.9717 179.9735 -0.0914 0.075 -179.9987 -179.9867 -0.0603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2031 LenP2D= 7857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.92D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01536 0.01623 0.01679 0.01842 0.01894 0.01966 0.01974 0.02010 0.02041 0.02194 0.02291 0.13474 0.16000 0.16000 0.16027 0.16323 0.21543 0.22694 0.23946 0.24719 0.26490 0.33811 0.34188 0.34806 0.35805 0.36262 0.37141 0.37549 0.40758 0.43028 0.44046 0.45929 0.49133 0.50040 0.51667 0.56427 RFO step: Lambda=-2.29188769D-05 EMin= 1.53564048D-02 1 2 3 0.00140161 0.00000175 0.00000000 0.00000167 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.71775 2.64081 2.62608 2.56386 2.62526 2.53934 2.65037 2.67033 2.70566 2.61550 2.06286 2.05531 2.05642 2.06943 2.06351 2.09455 1.86695 2.32169 1.86533 2.04172 1.82959 2.04327 2.41032 2.06384 2.05316 2.16618 1.93826 2.15150 2.19343 1.92464 2.12278 2.23576 2.15634 2.04666 2.08018 2.16665 2.02062 2.09592 -3.14133 0.00001 0.00055 -3.14130 -0.00013 -3.14140 3.14109 -0.00018 -0.00111 3.14135 3.14082 0.00009 0.00121 -3.14127 -0.00084 3.14113 -0.00015 -3.14153 0.00002 3.14145 0.00017 3.14135 -3.14108 0.00010 0.00014 3.14152 3.14136 -0.00045 0.00012 -3.14131 3.14137 -0.00006 0.00042 -0.00004 0.00010 0.00036 -0.00073 0.00035 -0.00097 0.00012 -0.00096 -0.00040 -0.00011 -0.00066 -0.00087 0.00017 0.00042 -0.00023 -0.00039 0.00062 -0.00052 0.00012 -0.00024 0.00005 0.00019 0.00001 0.00028 -0.00029 0.00048 0.00001 -0.00049 0.00067 -0.00049 -0.00018 -0.00008 -0.00026 0.00033 0.00013 -0.00014 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00001 0.00004 -0.00001 -0.00006 -0.00002 0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00009 0.00004 0.00008 -0.00001 -0.00005 -0.00009 0.00000 0.00000 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00007 -0.00004 -0.00004 -0.00005 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00237 -0.00060 -0.00076 0.00068 -0.00099 0.00184 -0.00221 0.00029 -0.00307 -0.00045 -0.00022 -0.00145 -0.00204 0.00036 0.00111 -0.00098 -0.00110 0.00208 -0.00221 -0.00053 -0.00122 0.00039 0.00083 0.00006 0.00191 -0.00197 0.00224 0.00014 -0.00238 0.00229 -0.00211 -0.00018 0.00014 -0.00261 0.00247 0.00094 0.00012 -0.00105 -0.00043 -0.00010 -0.00120 -0.00087 0.00023 -0.00041 0.00124 0.00060 0.00277 0.00042 0.00186 -0.00049 -0.00319 -0.00077 0.00238 0.00122 0.00023 0.00007 -0.00008 0.00036 -0.00070 0.00055 -0.00114 0.00011 -0.00014 0.00001 0.00033 0.00049 -0.00015 -0.00060 0.00054 0.00009 0.00227 -0.00056 -0.00068 0.00068 -0.00104 0.00176 -0.00221 0.00029 -0.00301 -0.00047 -0.00023 -0.00147 -0.00205 0.00036 0.00111 -0.00097 -0.00112 0.00210 -0.00225 -0.00048 -0.00121 0.00039 0.00082 0.00006 0.00189 -0.00195 0.00225 0.00015 -0.00241 0.00233 -0.00213 -0.00019 0.00012 -0.00254 0.00243 0.00089 0.00006 -0.00095 -0.00043 -0.00010 -0.00121 -0.00088 0.00024 -0.00042 0.00126 0.00061 0.00279 0.00043 0.00187 -0.00050 -0.00321 -0.00078 0.00238 0.00123 0.00023 0.00007 -0.00008 0.00036 -0.00070 0.00055 -0.00114 0.00011 -0.00015 0.00002 0.00033 0.00049 -0.00015 -0.00061 0.00054 0.00009 2.72002 2.64025 2.62540 2.56454 2.62422 2.54110 2.64816 2.67062 2.70266 2.61503 2.06263 2.05384 2.05437 2.06979 2.06462 2.09357 1.86582 2.32379 1.86308 2.04123 1.82839 2.04366 2.41114 2.06390 2.05505 2.16423 1.94052 2.15165 2.19102 1.92697 2.12065 2.23556 2.15646 2.04412 2.08261 2.16754 2.02068 2.09497 3.14143 -0.00009 -0.00066 3.14100 0.00011 3.14137 -3.14083 0.00043 0.00168 -3.14141 -3.14050 -0.00041 -0.00199 3.14114 0.00154 -3.14083 0.00008 -3.14146 -0.00006 -3.14138 -0.00053 -3.14128 3.14097 0.00021 0.00000 3.14153 -3.14149 0.00005 -0.00003 3.14127 -3.14128 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000972 0.000316 0.005718 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146808e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 3 3 4 4 5 5 6 7 8 9 4 5 6 6 7 8 9 7 8 9 10 11 12 13 14 1.4382 1.3975 1.3897 1.3567 1.3892 1.3438 1.4025 1.4131 1.4318 1.3841 1.0916 1.0876 1.0882 1.0951 1.092 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 4 5 6 8 1 1 7 1 1 9 1 1 2 2 2 4 3 3 4 3 3 5 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 9 7 8 8 9 10 10 2 11 11 4 12 12 4 13 13 5 14 14 120.0088 106.9682 133.023 106.8755 116.9818 104.828 117.0709 138.1012 118.2494 117.6375 124.1131 111.0543 123.2716 125.674 110.274 121.6265 128.0995 123.5494 117.2652 119.1854 124.1398 115.7727 120.0874 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 5 5 6 6 4 4 6 6 4 4 5 5 7 7 6 6 9 9 8 8 1 1 8 8 1 1 7 7 1 1 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 7 7 7 7 8 8 8 8 9 9 9 7 8 7 8 9 10 9 10 2 11 2 11 1 11 4 12 4 13 5 14 2 12 2 12 3 13 3 13 3 14 3 180.015 0.0003 0.0314 180.0166 -0.0072 180.0113 -180.0286 -0.0101 -0.0638 -180.014 -180.0445 0.0053 0.0696 180.0183 -0.0483 -180.0264 -0.0088 -179.9965 0.0011 -180.008 0.0099 -180.0138 180.0296 0.0058 0.0081 179.9957 -180.0132 -0.0257 0.0068 180.0163 -180.013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:14NN2N2C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1s2;s2s4;s3s4;s3s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.259924 0.000000 2.806999 4.634710 0.000000 1.431573 2.283916 2.418070 0.000000 1.403757 3.642615 2.446071 2.456702 0.000000 1.402785 1.360063 4.183967 2.279205 2.572342 0.000000 2.259002 1.381656 3.794835 1.408250 3.593514 2.216816 0.000000 2.449751 3.711353 1.322304 1.436195 2.796010 3.620917 2.648829 0.000000 2.377987 4.580590 1.401645 2.762988 1.372586 3.744442 4.138400 2.342447 0.000000 2.142931 4.145903 3.451192 3.431615 1.090139 2.869074 4.399577 3.886048 2.180736 0.000000 2.200241 2.174597 4.987050 3.318793 2.970502 1.078303 3.260168 4.594620 4.298426 2.858296 0.000000 3.313842 2.155000 4.411705 2.240065 4.604620 3.239098 1.077131 3.131080 4.993832 5.456641 4.240498 0.000000 3.447204 4.278356 2.084632 2.190922 3.894702 4.470067 3.003115 1.098711 3.341297 4.984756 5.501071 3.106590 0.000000 3.394018 5.634389 2.105519 3.856684 2.163028 4.704612 5.234621 3.293457 1.096253 2.566167 5.122029 6.081851 4.185290 0.000000 4.0312963 1.6429749 1.1672546 -9.96492 -9.96468 -9.95528 -9.93440 -0.97085 -0.88638 -0.83648 -0.73554 -0.69527 -0.62800 -0.58786 -0.57093 -0.51447 -0.47480 -0.45788 -0.43294 -0.43155 -0.41782 -0.39261 -0.36534 -0.34732 -0.30891 -0.25881 -0.23234 -0.21591 -0.20731 -0.09301 -0.05792 -0.00258 0.05993 0.07909 0.08096 0.09176 0.11498 0.11838 0.12974 0.14985 0.17508 0.18171 0.21536 0.22460 0.24613 0.24967 0.27048 0.27493 0.29067 0.29519 0.32609 0.34387 0.35101 0.35893 0.35946 0.37394 0.37931 0.39398 0.40770 0.41130 0.43379 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-0.04538 -0.00541 0.01818 -0.00005 -0.12499 -0.04417 0.11778 -0.00030 0.00008 0.00000 -0.09471 0.10697 0.00017 0.00016 0.00039 -0.00004 -0.00054 -0.24571 -0.48303 0.06557 0.07596 0.77255 -0.01439 -0.73985 0.07210 0.58798 0.41930 0.00069 -0.19402 0.86076 -0.37362 0.00161 0.00190 -1.44645 -0.13274 1.00890 0.34636 -0.00371 -1.17044 0.00147 -1.10716 -0.30476 0.00398 1.29566 1.07211 1.54732 -2.03921 -0.59047 1.25410 0.00679 0.85531 0.00402 -0.42319 0.00508 -1.66894 0.43979 -0.89379 -0.73917 0.69492 -1.33415 1.03739 0.46260 -0.08752 -0.55718 0.23224 2.32821 -1.90437 -0.12986 -0.63384 -1.70289 -2.32667 1.16729 -1.99632 -0.09006 -0.00057 0.01253 -0.00818 -0.00603 0.03765 -0.00938 0.07650 -0.09628 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15927 0.83095 0.84171 0.70383 1.00768 0.99778 1.07324 0.09804 0.09592 0.40475 1.15986 0.83030 0.89470 0.76004 1.15763 0.90237 0.83386 0.30759 -0.06326 0.29682 1.15977 0.83035 0.89173 0.73551 1.13021 0.95908 0.83309 0.19767 -0.02768 0.29291 1.17437 0.81413 0.76975 0.30370 0.96146 0.77322 0.85691 -0.10598 -0.20501 0.23609 1.17435 0.81432 0.76803 0.40192 0.84687 0.94128 0.81793 0.00714 0.13591 0.22856 1.17436 0.81438 0.77551 0.41257 0.76601 0.95518 0.86400 0.09548 0.11209 0.22984 1.17431 0.81423 0.75846 0.52124 0.86495 0.93083 0.82670 0.11305 0.17123 0.24310 1.17439 0.81416 0.76916 0.50427 0.87872 0.96984 0.74751 0.15157 0.17910 0.20024 1.17438 0.81431 0.76456 0.46835 0.95823 0.85805 0.78503 0.16402 0.06013 0.22941 0.51067 0.23973 0.51260 0.21586 0.51654 0.20785 0.51222 0.23737 0.51112 0.24239 -0.9730 1.9694 -0.0003 2.1966 -65.2440 -40.0820 -54.5635 -3.6926 -0.0003 0.0001 -11.9475 13.2145 -1.2670 -3.6926 -0.0003 0.0001 -19.3256 1.6359 -0.0052 6.8886 16.0981 -0.0047 0.2534 -0.9337 -0.0023 -0.0059 -1002.8845 -321.8727 -57.0129 -39.5449 -0.0077 6.7310 0.0119 0.0028 0.0111 -182.2928 -162.6592 -83.6262 0.0006 0.0046 4.0923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:14NN2N2C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1s2;s2s4;s3s4;s3s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.264191 0.000000 2.833475 4.674134 0.000000 1.438173 2.299394 2.445865 0.000000 1.397457 3.639516 2.462011 2.455921 0.000000 1.389659 1.356738 4.197848 2.272890 2.556178 0.000000 2.259494 1.389230 3.829720 1.413079 3.588890 2.205673 0.000000 2.447962 3.723861 1.343762 1.431775 2.789429 3.606641 2.656807 0.000000 2.387349 4.595984 1.402515 2.771949 1.384062 3.741681 4.149865 2.341559 0.000000 2.135367 4.135721 3.465519 3.431565 1.091618 2.852405 4.392002 3.880918 2.191331 0.000000 2.184591 2.178242 4.994332 3.318116 2.941957 1.087622 3.260324 4.581552 4.284880 2.820036 0.000000 3.326047 2.167869 4.457248 2.253586 4.612522 3.238859 1.088213 3.151824 5.017260 5.461386 4.251998 0.000000 3.445089 4.297277 2.086430 2.185949 3.884450 4.458592 3.017600 1.095095 3.331986 4.975981 5.492834 3.134969 0.000000 3.384898 5.633193 2.119252 3.863237 2.150198 4.679645 5.240710 3.307734 1.091964 2.544027 5.076478 6.105325 4.196529 0.000000 4.0418850 1.6300950 1.1616149 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= 99 99 99 99 100 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2029 LenP2D= 7851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.87D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 100 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -395.257977866704 -395.241870999420 0.016106867283 -395.328648460426 -0.086777461005 -395.336776895536 -0.008128435111 -395.339524113581 -0.002747218045 -395.340371237905 -0.000847124325 -395.340396673012 -0.000025435107 -395.340403388797 -0.000006715785 -395.340370423492 0.000032965305 -395.340370302577 0.000000120915 -395.340370507329 -0.000000204751 -395.340370540117 -0.000000032788 -395.340370545488 -0.000000005371 -395.340370545517 -0.000000000029 -395.340370545556 -0.000000000038 -395.340370545551 0.000000000004 -395.340370546 16 3.936544497108e+02 -1.726352543636e+03 5.339784921760e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13732432. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.82819462e-01 7.74813219e-01 -1.27625792e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.003610467 0.009486363 -0.000017326 0.007563897 0.007203878 -0.000049211 -0.019372506 0.004762629 -0.000033401 -0.003730166 -0.005648516 0.000094890 0.009279781 0.001863219 -0.000117557 -0.008247143 -0.017702025 0.000074326 -0.003636427 0.007244297 -0.000014484 0.017892576 -0.004363609 -0.000102885 -0.010560704 -0.006329728 0.000127322 0.000598816 0.000717051 0.000011593 0.000860206 0.005555800 0.000001485 0.002884818 -0.006358201 -0.000001664 -0.000885699 0.002075596 0.000045485 0.003742085 0.001493247 -0.000018573 0.019372506 0.006521015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -395.341529166594 -395.341600974920 -0.000071808326 -395.341577344892 0.000023630028 -395.341610056153 -0.000032711261 -395.341610987076 -0.000000930923 -395.341611034174 -0.000000047098 -395.341611043429 -0.000000009256 -395.341611044800 -0.000000001370 -395.341611044870 -0.000000000071 -395.341611044901 -0.000000000031 -395.341611044899 0.000000000002 -395.341611045 11 3.935826507651e+02 -1.724756609936e+03 5.332087793254e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13732363. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 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 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 -14.100390 -14.018687 -14.011721 -9.975509 -9.970477 -9.967093 -9.965628 -9.955537 -9.937325 -0.972970 -0.883124 -0.837199 -0.735242 -0.695167 -0.629025 -0.588260 -0.572167 -0.512916 -0.474433 -0.456962 -0.433730 -0.432882 -0.415741 -0.389890 -0.363846 -0.345704 -0.308694 -0.259567 -0.235768 -0.220237 -0.206821 -0.095668 -0.058476 -0.003496 0.057251 0.076850 0.082946 0.090634 0.114656 0.119413 0.128851 0.147999 0.175642 0.179775 0.212428 0.224530 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H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15926 0.83095 0.84271 0.69464 1.01247 0.99966 1.07245 0.08715 0.09948 0.40280 1.15988 0.83027 0.89666 0.76671 1.15132 0.90133 0.83445 0.30294 -0.06080 0.29652 1.15984 0.83028 0.89556 0.75489 1.11245 0.95506 0.83199 0.20001 -0.02034 0.29491 1.17438 0.81413 0.76980 0.30310 0.95962 0.76947 0.85894 -0.11296 -0.20223 0.23703 1.17435 0.81434 0.76768 0.40514 0.84604 0.93916 0.81843 0.00962 0.13620 0.23081 1.17434 0.81438 0.77497 0.41027 0.77336 0.95519 0.86282 0.09674 0.11104 0.22518 1.17433 0.81424 0.75754 0.53081 0.86143 0.92564 0.82444 0.11281 0.16940 0.24454 1.17441 0.81416 0.76908 0.50649 0.87434 0.96886 0.74497 0.14832 0.18274 0.20564 1.17439 0.81431 0.76511 0.47034 0.95393 0.86103 0.78188 0.16428 0.05472 0.23220 0.51029 0.24155 0.50954 0.22403 0.51172 0.21724 0.51341 0.23440 0.51320 0.24139 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N C C C C C C H H H H H -0.201574 -0.079280 -0.014644 0.428724 -0.141768 -0.198287 -0.415173 -0.388996 -0.272209 0.248156 0.266420 0.271033 0.252185 0.245413 0.00000 -3.54528779e-01 7.71475693e-01 -4.41618529e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9011 1.9609 -0.0011 2.1580 -65.4944 -40.1709 -54.6501 -3.8915 -0.0024 -0.0011 -12.0559 13.2676 -1.2117 -3.8915 -0.0024 -0.0011 -18.2936 1.9917 -0.0129 6.8229 15.9248 -0.0140 0.4575 -0.7111 -0.0064 -0.0031 -1013.3371 -321.8697 -57.2073 -42.5520 -0.0337 5.6069 -0.0019 -0.0071 0.0024 -183.2952 -163.8493 -83.6997 -0.0074 -0.0027 4.0063 0 -395.341611 5.79E-9 5.572E-4 -8.9632906,9.8641243,-0.9008337,-2.8932155,-0.0018187,-0.0008361 C01 [X(C6H5N3)] -0.3545288 0.7714757 -0.0004416 @ -0.000098923 0.001147690 -0.000078834 0.000754726 -0.000918894 -0.000143036 -0.000299951 0.001136256 0.000008335 -0.001220537 -0.001161542 0.000037093 -0.000111897 -0.000385267 -0.000038159 -0.000464468 0.000117509 0.000141649 0.000352206 0.000531195 0.000060971 0.001511097 0.000311799 -0.000021568 0.000698490 -0.000848146 -0.000004448 -0.000278152 -0.000085259 0.000007273 0.000033163 -0.000704785 0.000010176 -0.000179792 0.000857740 0.000005060 -0.000300335 -0.000145408 0.000004573 -0.000395629 0.000147111 0.000010915 114.0843 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:14NN2N2C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1s2;s2s4;s3s4;s3s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292283 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H5N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.0843 0 1 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:14NN2N2C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1s2;s2s4;s3s4;s3s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22321.inp" -scrdir="/scratch/" chk=000292283-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 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 (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| 0.001511 0.000557 0.008699 0.002365 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.408222e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 402.6235713523 100 236 100 31 31 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:14NN2N2C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1s2;s2s4;s3s4;s3s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.264191 0.000000 2.833474 4.674134 0.000000 1.438173 2.299394 2.445865 0.000000 1.397457 3.639517 2.462011 2.455921 0.000000 1.389660 1.356737 4.197848 2.272889 2.556179 0.000000 2.259494 1.389230 3.829721 1.413080 3.588891 2.205673 0.000000 2.447962 3.723861 1.343762 1.431775 2.789429 3.606641 2.656808 0.000000 2.387349 4.595984 1.402514 2.771948 1.384062 3.741681 4.149865 2.341559 0.000000 2.135367 4.135721 3.465518 3.431564 1.091617 2.852405 4.392002 3.880917 2.191331 0.000000 2.184591 2.178242 4.994332 3.318115 2.941957 1.087622 3.260324 4.581551 4.284880 2.820035 0.000000 3.326048 2.167870 4.457249 2.253586 4.612522 3.238860 1.088213 3.151825 5.017260 5.461386 4.251999 0.000000 3.445089 4.297277 2.086430 2.185949 3.884450 4.458592 3.017600 1.095095 3.331985 4.975980 5.492834 3.134969 0.000000 3.384898 5.633194 2.119252 3.863237 2.150198 4.679645 5.240711 3.307734 1.091964 2.544027 5.076478 6.105326 4.196529 0.000000 C6H5N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:14NN2N2C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1s2;s2s4;s3s4;s3s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 4.0418858 1.6300948 1.1616149 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= 2080 NPrTT= 10935 LenC2= 2029 LenP2D= 7851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.87D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -395.263835521646 -395.250295977214 0.013539544433 -395.329767257094 -0.079471279881 -395.337816169284 -0.008048912189 -395.340766948734 -0.002950779450 -395.341624672273 -0.000857723539 -395.341650062313 -0.000025390039 -395.341656504299 -0.000006441986 -395.341606420915 0.000050083383 -395.341606162710 0.000000258205 -395.341606570529 -0.000000407819 -395.341606591441 -0.000000020911 -395.341606599175 -0.000000007734 -395.341606599244 -0.000000000069 -395.341606599306 -0.000000000063 -395.341606599314 -0.000000000008 -395.341606599 16 3.935826489152e+02 -1.724756616028e+03 5.332087891616e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13732527. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13725252. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.75D-15 2.22D-09 XBig12= 3.91D+02 1.28D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.75D-15 2.22D-09 XBig12= 1.34D+02 2.74D+00. 42 vectors produced by pass 2 Test12= 4.75D-15 2.22D-09 XBig12= 1.07D+00 1.37D-01. 42 vectors produced by pass 3 Test12= 4.75D-15 2.22D-09 XBig12= 1.25D-03 5.09D-03. 36 vectors produced by pass 4 Test12= 4.75D-15 2.22D-09 XBig12= 2.97D-07 7.75D-05. 7 vectors produced by pass 5 Test12= 4.75D-15 2.22D-09 XBig12= 1.05D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 4.75D-15 2.22D-09 XBig12= 6.60D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 213 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.737 1.750 88.658 -0.001 -0.003 33.092 287.124 -1.020 193.921 -0.003 -0.007 48.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT271.800S 2018-04-10T04:52:50.000+02:00 -14.10039 -14.01869 -14.01172 -9.97551 -9.97048 -9.96709 -9.96563 -9.95554 -9.93732 -0.97297 -0.88312 -0.83720 -0.73524 -0.69517 -0.62902 -0.58826 -0.57217 -0.51292 -0.47443 -0.45696 -0.43373 -0.43288 -0.41574 -0.38989 -0.36385 -0.34570 -0.30869 -0.25957 -0.23577 -0.22024 -0.20682 -0.09567 -0.05848 -0.00350 0.05725 0.07685 0.08295 0.09063 0.11466 0.11941 0.12885 0.14800 0.17564 0.17978 0.21243 0.22453 0.24164 0.24988 0.27057 0.27520 0.29091 0.29596 0.32735 0.34167 0.34679 0.35851 0.36134 0.37394 0.37891 0.39155 0.40851 0.41061 0.43058 0.46050 0.47153 0.53310 0.55333 0.56229 0.57513 0.58667 0.61806 0.66071 0.66696 0.68244 0.75189 0.77301 0.81295 0.82870 0.86650 0.90543 0.93425 0.95325 1.02261 1.07104 1.12813 1.17701 1.20217 1.30162 1.31702 1.44763 1.51289 22.30185 22.35780 22.45133 22.57120 22.61301 22.64190 31.40863 31.49227 31.51419 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N C C C C C C H H H H H -0.201575 -0.079282 -0.014647 0.428736 -0.141782 -0.198288 -0.415175 -0.388979 -0.272214 0.248164 0.266415 0.271028 0.252185 0.245413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N C C C C C C -0.201575 -0.079282 -0.014647 0.428736 0.106382 0.068127 -0.144146 -0.136794 -0.026801 0.00000 -3.76214148e-01 -7.61130857e-01 4.41762987e-04 1.15736847e+02 1.74959199e+00 8.86577332e+01 -7.88577330e-04 -2.56368499e-03 3.30921337e+01 -10.1639 -7.6113 -0.0005 -0.0004 -0.0003 19.1728 195.0558 220.6957 387.8289 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 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 195.0544 220.6948 387.8280 408.6356 547.5324 577.1781 621.5025 646.9344 721.2585 756.5543 758.9420 790.8717 819.7810 880.1199 884.3083 911.1542 923.1397 999.6060 1112.3330 1166.9338 1211.0790 1245.4164 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