Gaussian 09 GINC-KIMIK2065 CBGUSER 000292060 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 108.1212 0 1 AuxInfo=1/0/N:5,7,6,4,2,3,1/CRV:4.3,6.2/rA:17SNN2C3CCCHHHHHHHHHH/rB:;;s1s2s3;s2;s1;s3;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23650.inp" -scrdir="/scratch/" chk=000292060.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 000292060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 0 2 2 0 0 0 0 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 (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 1 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 4 6 4 5 8 4 7 9 10 11 12 13 14 15 16 17 1.8182 1.8073 1.4165 1.4874 1.0267 1.2822 1.4622 1.1007 1.1019 1.106 1.0974 1.0973 1.0961 1.1064 1.1054 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 4 1 1 2 2 2 2 9 9 10 1 1 1 12 12 13 3 3 3 15 15 16 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 5 8 8 7 2 3 3 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 103.5301 116.9068 113.4656 111.8246 123.723 110.3343 125.1837 124.4596 108.7568 113.7142 109.7009 109.4107 108.0656 107.0455 107.9813 111.9574 111.2648 108.6159 108.7444 108.2002 107.4094 109.8191 115.6917 107.4553 108.1471 108.0221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 5 5 8 8 4 4 4 8 8 8 7 7 4 4 4 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 4 4 4 4 5 5 5 5 5 5 4 4 7 7 7 2 3 12 13 14 1 3 1 3 9 10 11 9 10 11 1 2 15 16 17 -57.8845 120.453 170.5657 51.0467 -70.1698 -176.629 5.0191 -44.1919 137.4562 -172.4125 65.4119 -54.4135 54.4113 -67.7643 172.4103 -7.1889 170.9203 -145.0067 98.4316 -24.1381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 102 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 17 17 17 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= 2211 NPrTT= 10616 LenC2= 2154 LenP2D= 7460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.15D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00197 0.00581 0.00933 0.01165 0.01852 0.03503 0.04778 0.07188 0.07384 0.09674 0.09794 0.10166 0.10237 0.12960 0.13960 0.15535 0.15801 0.16055 0.16138 0.16176 0.16321 0.16675 0.16927 0.17190 0.21078 0.23128 0.24967 0.25548 0.31901 0.32935 0.32977 0.33090 0.33363 0.33526 0.33820 0.33979 0.34199 0.34440 0.35817 0.37976 0.41167 0.43250 0.58030 0.73345 RFO step: Lambda=-5.74568694D-08. 1 2 3 0.00185980 0.00000258 0.00000000 0.00000918 0.00000892 0.00000892 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.63640 3.57515 2.61495 2.77151 1.92465 2.44618 2.76525 2.08466 2.08669 2.09184 2.08115 2.07872 2.07863 2.09509 2.08915 2.10066 1.72420 2.12282 2.04973 2.10698 2.15850 1.91981 2.21896 2.14360 1.90486 1.91924 1.94872 1.90976 1.90812 1.87270 1.85137 1.92307 1.92787 1.91934 1.91460 1.92628 1.92495 1.90272 1.97922 1.86483 1.89704 1.89136 -2.03637 1.14790 -3.13050 1.07596 -1.05688 -3.04887 0.05224 0.18386 -2.99822 2.97113 0.87610 -1.20058 -0.26455 -2.35959 1.84692 0.07953 -3.01433 -1.88783 2.35300 0.24431 0.00007 -0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00001 -0.00015 0.00001 -0.00004 0.00002 0.00003 -0.00003 -0.00006 0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00021 -0.00020 0.00010 -0.00002 -0.00006 -0.00003 0.00002 0.00000 -0.00012 -0.00026 0.00040 -0.00002 -0.00002 0.00002 -0.00009 0.00000 0.00000 -0.00002 0.00008 0.00003 0.00003 -0.00005 -0.00004 0.00004 0.00003 -0.00001 -0.00234 -0.00200 0.00007 0.00015 0.00011 0.00009 -0.00024 0.00292 0.00259 -0.00251 -0.00226 -0.00236 -0.00543 -0.00518 -0.00528 0.00091 0.00129 -0.00033 -0.00037 -0.00029 0.00037 -0.00027 0.00006 0.00002 -0.00002 -0.00003 0.00003 0.00008 -0.00007 0.00000 -0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00031 -0.00013 0.00014 -0.00005 0.00012 -0.00009 -0.00010 0.00020 0.00019 -0.00019 -0.00004 0.00001 0.00005 -0.00002 0.00012 0.00010 0.00006 -0.00007 -0.00009 -0.00012 -0.00009 -0.00001 0.00002 0.00000 0.00005 0.00003 0.00057 0.00044 0.00172 0.00168 0.00171 -0.00049 -0.00038 0.00008 0.00019 0.00028 0.00027 0.00045 -0.00030 -0.00031 -0.00013 0.00009 -0.00004 -0.00182 -0.00176 -0.00181 0.00030 -0.00028 -0.00009 0.00002 -0.00006 -0.00001 0.00006 0.00005 -0.00013 0.00007 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00009 -0.00037 0.00020 -0.00011 0.00006 -0.00012 -0.00009 0.00020 0.00007 -0.00046 0.00035 0.00000 0.00003 0.00000 0.00003 0.00011 0.00006 -0.00009 -0.00001 -0.00009 -0.00006 -0.00006 -0.00002 0.00004 0.00009 0.00001 -0.00177 -0.00156 0.00179 0.00183 0.00183 -0.00041 -0.00062 0.00300 0.00279 -0.00223 -0.00199 -0.00192 -0.00573 -0.00549 -0.00541 0.00101 0.00125 -0.00215 -0.00213 -0.00210 3.63670 3.57487 2.61486 2.77154 1.92460 2.44617 2.76530 2.08471 2.08655 2.09190 2.08113 2.07877 2.07863 2.09507 2.08914 2.10064 1.72411 2.12245 2.04993 2.10688 2.15856 1.91968 2.21888 2.14380 1.90493 1.91878 1.94907 1.90976 1.90815 1.87270 1.85140 1.92318 1.92793 1.91924 1.91459 1.92619 1.92489 1.90266 1.97920 1.86487 1.89713 1.89138 -2.03814 1.14634 -3.12871 1.07779 -1.05505 -3.04928 0.05162 0.18685 -2.99543 2.96891 0.87411 -1.20249 -0.27028 -2.36508 1.84151 0.08054 -3.01308 -1.88998 2.35087 0.24221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000019 0.005170 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.594916e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 4 6 4 5 8 4 7 9 10 11 12 13 14 15 16 17 1.9243 1.8919 1.3838 1.4666 1.0185 1.2945 1.4633 1.1032 1.1042 1.107 1.1013 1.1 1.1 1.1087 1.1055 1.1116 -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 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 4 4 4 5 4 1 1 2 2 2 2 9 9 10 1 1 1 12 12 13 3 3 3 15 15 16 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 5 8 8 7 2 3 3 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 98.7895 121.6287 117.4407 120.7213 123.6731 109.9968 127.1372 122.8194 109.1405 109.9644 111.6532 109.4212 109.3272 107.2976 106.0755 110.1838 110.4586 109.9699 109.6985 110.3676 110.2914 109.0181 113.4007 106.8469 108.6925 108.3672 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 4 4 4 5 5 8 8 4 4 4 8 8 8 7 7 4 4 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 4 4 4 4 5 5 5 5 5 5 4 4 7 7 2 3 12 13 14 1 3 1 3 9 10 11 9 10 11 1 2 15 16 -116.6756 65.7698 -179.3647 61.6482 -60.5546 -174.6875 2.9929 10.5343 -171.7853 170.2335 50.197 -68.788 -15.1579 -135.1943 105.8206 4.557 -172.7084 -108.1648 134.817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.1212 AuxInfo=1/0/N:5,7,6,4,2,3,1/CRV:4.3,6.2/rA:17SNN2C3CCCHHHHHHHHHH/rB:;;s1s2s3;s2;s1;s3;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.665032 0.000000 2.763450 2.388771 0.000000 1.818192 1.416541 1.282248 0.000000 4.072775 1.487449 2.829940 2.475101 0.000000 1.807335 3.137052 3.864219 2.847784 4.526210 0.000000 3.157735 3.746001 1.462180 2.421552 4.284586 4.334449 0.000000 2.743880 1.026723 3.158977 2.054026 2.098139 3.263694 4.440829 0.000000 4.774158 2.115855 3.898759 3.384404 1.100663 4.946961 5.350129 2.404268 0.000000 4.496203 2.178298 2.955282 2.857667 1.101886 5.287840 4.354268 2.558364 1.797702 0.000000 4.430845 2.131883 2.704500 2.721344 1.106005 4.754849 4.036893 2.997796 1.785977 1.775351 0.000000 2.386500 4.092971 4.825908 3.803616 5.524310 1.097423 5.152701 4.030320 5.883981 6.248138 5.825473 0.000000 2.439984 2.746249 4.116028 2.980604 4.038901 1.097271 4.891824 2.781701 4.240888 4.907065 4.354477 1.782453 0.000000 2.429988 3.585270 3.883785 3.140280 4.807780 1.096099 4.161014 3.974138 5.283976 5.630917 4.783304 1.782935 1.776724 0.000000 4.147399 4.392358 2.080900 3.220579 4.657623 5.092766 1.106399 5.214002 5.711225 4.730402 4.159551 5.962413 5.596220 4.731941 0.000000 3.577376 4.318462 2.110898 3.006773 4.824864 5.038750 1.105400 4.856407 5.912311 4.664282 4.723535 5.753840 5.629636 5.016360 1.783184 0.000000 2.793042 4.066992 2.180468 2.688124 4.882361 3.792830 1.103427 4.695076 5.879818 5.120921 4.668779 4.482580 4.543320 3.516366 1.789454 1.787230 0.000000 2.3599187 1.7937358 1.1393600 -9.91128 -9.90689 -7.67822 -5.70158 -5.69570 -5.68717 -0.87663 -0.80631 -0.72391 -0.64526 -0.61503 -0.58283 -0.50136 -0.44058 -0.42333 -0.40392 -0.38022 -0.37851 -0.37025 -0.36381 -0.34985 -0.33824 -0.30202 -0.26857 -0.20014 -0.19536 -0.18924 -0.02366 0.03913 0.04721 0.06407 0.10685 0.12223 0.12410 0.14118 0.14945 0.16564 0.17164 0.17673 0.18734 0.19381 0.19812 0.23335 0.24544 0.25215 0.25954 0.26811 0.27963 0.28698 0.29237 0.30367 0.37926 0.39232 0.41513 0.44576 0.51632 0.53366 0.55254 0.58135 0.60454 0.62632 0.63729 0.67141 0.70439 0.73583 0.76003 0.85095 0.87342 0.90152 0.94494 0.98583 1.03889 1.04866 1.06683 1.08366 1.09297 1.09518 1.10618 1.13775 1.22197 1.38882 1.45988 5.15125 5.17223 5.22022 7.42948 22.42240 22.54525 22.55928 22.56964 31.48262 31.53810 191.68158 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 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 -88.07431 -14.01635 -13.98033 -9.97733 -9.91576 -9.91128 -9.90689 -7.67822 -5.70158 -5.69570 -5.68717 -0.87663 -0.80631 -0.72391 -0.64526 -0.61503 -0.58283 -0.50136 -0.44058 -0.42333 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0.00081 -0.00036 -0.00052 -0.00492 -0.00476 0.00050 0.00544 0.01393 0.00010 0.02639 -0.01117 0.04200 0.04429 0.06572 -0.05384 -0.01707 -0.10150 0.01794 0.00833 -0.08750 0.08509 -0.02603 0.12727 0.01636 0.20228 0.16123 -0.00783 -0.08516 -0.03896 -1.20937 -0.10795 0.77059 -0.24235 -0.68147 -0.29157 -0.34388 -0.18603 -1.09925 -0.87577 -0.42405 0.13747 0.28006 0.18712 -0.21482 -0.10205 0.12322 0.54108 0.49201 -0.67210 0.29565 -0.16951 -0.07572 0.12409 0.10923 -0.22924 0.11743 0.23643 0.19029 -0.37476 -0.32235 -0.09789 0.03329 0.14691 -0.75464 0.69458 1.12594 -0.79282 0.22498 -0.30652 -1.34899 0.94150 -0.84224 -0.40420 -0.57091 -0.18014 0.94005 -0.02010 0.31480 -0.12076 0.00358 0.04309 -0.08757 0.00689 -0.02914 -0.07719 0.02371 -0.16737 0.00686 0.03599 0.00082 -0.00004 -0.00009 -0.00007 -0.00010 -0.00008 0.00004 -0.00042 -0.00050 0.00011 -0.00001 -0.00035 0.01405 0.02818 -0.00912 0.06591 0.07966 0.02121 0.06662 -0.02300 0.15163 -0.03078 -0.08235 0.04179 0.01714 0.08836 0.13223 0.03819 0.10403 -0.03051 -0.08116 -0.01096 -0.08625 -0.03548 0.01884 -0.02596 0.01829 -0.00900 -0.00246 -0.01411 0.00072 -0.03230 -0.05461 -0.00365 0.00324 -0.06682 0.06669 0.11074 -0.02874 -0.03863 0.01132 -0.03830 -0.01907 0.00373 0.03157 -0.02037 0.03175 -0.04329 0.02806 -0.03918 -0.06220 0.02801 0.00154 -0.09205 0.00774 -0.01159 0.13626 -0.21613 0.08864 -0.00292 -0.00202 0.04235 0.29570 0.15549 -0.13546 0.06733 0.17431 0.61288 -0.34565 -0.03293 0.16711 0.35302 0.04598 0.09414 1.01452 -0.53497 0.24732 0.04927 -0.01799 0.03534 -0.02011 0.04474 0.00883 0.01282 -0.00547 0.01642 0.00723 0.00516 0.00814 0.00010 0.00018 -0.00100 -0.00016 -0.00016 -0.00042 0.00376 0.00147 -0.00011 -0.00037 0.00152 -0.01040 -0.01591 0.00623 0.00948 0.02192 0.00753 0.02748 -0.00856 0.06428 -0.01370 -0.04563 0.03220 0.01136 0.05513 0.08839 0.02153 0.09573 -0.00689 -0.07866 0.00202 -0.17933 -0.12126 0.07658 -0.15781 0.07099 0.06392 -0.72832 -0.23965 0.20403 -0.44913 -0.84722 0.10462 0.13675 -0.96533 0.84291 1.50021 -0.25093 -0.10375 0.14254 -0.28465 -0.13222 0.01444 0.08219 -0.29117 0.47242 -0.33488 0.25275 -0.29026 -0.18722 -0.27335 -0.50613 0.23436 0.12723 0.06424 0.64974 -0.04088 0.41714 -0.03553 0.42666 0.10276 -0.81515 0.62192 0.85148 -0.68075 -0.09199 -1.02595 0.88371 -0.07608 -0.25232 -0.79839 0.11705 -0.31676 -1.80507 0.32196 0.22094 -0.20586 0.10378 -0.11038 0.04691 -0.12149 -0.01625 -0.07277 0.03822 -0.14657 0.00416 0.04362 -0.02212 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74101 1.22741 0.97691 1.00873 1.07028 0.82909 1.80419 1.79327 1.80013 0.21012 0.21138 0.21090 0.77176 0.63891 0.71878 0.74483 0.39501 0.66973 1.15933 0.83101 0.83663 0.72283 0.91642 1.03642 1.10421 0.06032 0.27805 0.35156 1.15963 0.83055 0.87299 0.69698 1.02919 1.01837 0.90595 0.07405 0.12349 0.28774 1.17448 0.81430 0.76812 0.45892 0.84601 0.87966 0.81787 0.09765 0.11346 0.23772 1.17427 0.81444 0.73512 0.69001 0.84295 0.88322 0.95348 0.14457 0.15107 0.23690 1.17419 0.81440 0.72355 0.80999 0.96353 0.88268 0.88740 0.24215 0.18392 0.18095 1.17425 0.81441 0.73531 0.70364 0.81086 0.93768 0.94640 0.11936 0.19644 0.22942 0.49665 0.20215 0.51409 0.27062 0.51203 0.25715 0.50731 0.23698 0.50762 0.23528 0.50698 0.21880 0.51020 0.22362 0.51198 0.25860 0.50969 0.25783 0.50963 0.26985 -1.0043 1.1975 -0.4002 1.6133 -46.6469 -48.6724 -51.4347 -2.0810 -3.4156 -1.1859 2.2712 0.2456 -2.5167 -2.0810 -3.4156 -1.1859 -36.6593 -27.9136 -11.5370 0.7656 -17.0466 -3.3448 -9.0851 -16.9960 -6.6069 -5.2863 -658.1867 -660.7386 -135.3758 -55.3051 -13.3419 -41.3869 -7.8515 -12.2630 -8.1021 -212.0845 -133.7425 -138.9636 -1.3870 -8.4822 -20.0718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1212 AuxInfo=1/0/N:5,7,6,4,2,3,1/CRV:4.3,6.2/rA:17SNN2C3CCCHHHHHHHHHH/rB:;;s1s2s3;s2;s1;s3;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.727439 0.000000 2.895900 2.352049 0.000000 1.924298 1.383771 1.294462 0.000000 4.150610 1.466621 2.859657 2.488847 0.000000 1.891889 3.819330 3.456336 2.897370 5.107777 0.000000 3.284613 3.714875 1.463306 2.432567 4.312294 3.504997 0.000000 2.679363 1.018483 3.236259 2.061813 2.171282 3.825666 4.493961 0.000000 4.791826 2.104497 3.926219 3.378978 1.103155 5.851240 5.375138 2.367982 0.000000 4.493742 2.115701 2.757562 2.738822 1.104226 5.589623 4.081748 2.953213 1.801763 0.000000 4.637657 2.138786 2.980559 2.886760 1.106952 5.210072 4.388408 2.837974 1.802941 1.780882 0.000000 2.438438 4.730977 4.481507 3.868522 6.089559 1.101297 4.383442 4.585453 6.761365 6.580541 6.252338 0.000000 2.495068 3.688089 3.689577 3.065823 4.869016 1.100011 4.035803 3.612415 5.538038 5.527171 4.816927 1.802873 0.000000 2.498783 4.213369 3.184795 3.059184 5.346972 1.099963 2.852600 4.460487 6.229468 5.680533 5.339959 1.799838 1.806151 0.000000 3.853035 4.329509 2.120295 3.085794 4.873963 3.506643 1.108672 5.080902 5.960229 4.768080 4.713649 4.378806 3.916508 2.628706 0.000000 4.191802 4.350965 2.101853 3.209091 4.698134 4.591248 1.105529 5.213920 5.752176 4.212435 4.804337 5.429277 5.137957 3.918013 1.778141 0.000000 2.780276 4.000185 2.160797 2.635549 4.878683 3.095082 1.111623 4.600671 5.866829 4.707517 5.117405 3.775756 3.884341 2.498943 1.804111 1.797884 0.000000 2.6768805 1.5414556 1.1186123 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 10616 LenC2= 2148 LenP2D= 7450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.15D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -665.342373260845 -665.300991686144 0.041381574700 -665.454245765865 -0.153254079720 -665.442900476252 0.011345289613 -665.508943661146 -0.066043184894 -665.516868424125 -0.007924762979 -665.517137064488 -0.000268640362 -665.517173579141 -0.000036514653 -665.517173828024 -0.000000248884 -665.517250272328 -0.000076444304 -665.517250339368 -0.000000067040 -665.517250319973 0.000000019395 -665.517250347915 -0.000000027941 -665.517250349855 -0.000000001940 -665.517250349934 -0.000000000079 -665.517250349930 0.000000000004 -665.517250349937 -0.000000000007 -665.517250350 17 6.633694685403e+02 -2.323225400678e+03 6.171186061851e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12741877. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95111367e-01 4.71131145e-01 -1.57444150e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026707079 0.000909152 0.030809933 -0.007324503 -0.022032500 0.006117358 -0.003979254 -0.012694137 -0.002395273 -0.015981222 0.010014541 -0.005290197 0.000625623 0.002250260 -0.010795687 -0.006941847 0.017932048 -0.021096816 -0.002119404 -0.008410759 -0.004027473 0.004058156 0.005525582 -0.003109273 -0.001849895 0.001854318 0.000579981 0.001498117 -0.001988279 0.003816926 0.001285446 0.002050139 0.002761346 0.002098476 0.001684782 0.001890915 -0.002722756 -0.000071428 0.000853649 0.001875230 -0.001031382 -0.003242803 0.001420867 -0.000760394 0.001354033 0.000694707 -0.000705671 0.000686121 0.000655178 0.005473729 0.001087260 0.030809933 0.008860735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.527522489812 -665.527532738554 -0.000010248742 -665.527532711023 0.000000027530 -665.527532801515 -0.000000090492 -665.527532805940 -0.000000004426 -665.527532810646 -0.000000004706 -665.527532810716 -0.000000000069 -665.527532810722 -0.000000000007 -665.527532810715 0.000000000007 -665.527532811 9 6.631013686623e+02 -2.312899684841e+03 6.121287476121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12741869. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 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 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 -88.076562 -14.018276 -13.973840 -9.980850 -9.921661 -9.918327 -9.908439 -7.677160 -5.700332 -5.695960 -5.686215 -0.874108 -0.800897 -0.702631 -0.648968 -0.616582 -0.576710 -0.509257 -0.442601 -0.420390 -0.394353 -0.388948 -0.379347 -0.369589 -0.355217 -0.352675 -0.336013 -0.305886 -0.277249 -0.199052 -0.189413 -0.183785 -0.018859 0.009496 0.029336 0.068587 0.102047 0.103696 0.131126 0.135972 0.147198 0.157710 0.163534 0.178554 0.187027 0.192134 0.201066 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74106 1.22732 0.97807 1.00819 1.07505 0.85516 1.80407 1.79678 1.79379 0.21045 0.21170 0.21229 0.76545 0.67076 0.63107 0.76517 0.60381 0.55567 1.15913 0.83128 0.82297 0.67771 0.93844 0.99440 1.18091 0.07681 0.16752 0.46172 1.15961 0.83060 0.87056 0.69035 0.98757 1.00717 0.96077 0.02658 0.17853 0.30096 1.17459 0.81431 0.76837 0.45274 0.84174 0.84976 0.80577 0.07381 0.18409 0.19089 1.17427 0.81446 0.73613 0.68150 0.86267 0.86675 0.95199 0.15240 0.14302 0.21692 1.17429 0.81441 0.72218 0.81901 0.92450 0.93280 0.82889 0.23339 0.22433 0.15907 1.17426 0.81443 0.73416 0.70915 0.79473 0.94818 0.94471 0.10500 0.23034 0.21362 0.49112 0.18525 0.51247 0.28087 0.50814 0.24056 0.50976 0.25086 0.50652 0.23708 0.50817 0.22650 0.50946 0.21827 0.51049 0.26993 0.51179 0.25313 0.50793 0.27466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N C C C C H H H H H H H H H H 0.094129 -0.310887 -0.012684 -0.156070 -0.600100 -0.832860 -0.668567 0.323634 0.206658 0.251297 0.239383 0.256399 0.265326 0.272263 0.219580 0.235086 0.217412 0.00000 -3.11656420e-01 3.85958913e-01 -4.01450338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7922 0.9810 -1.0204 1.6221 -42.3649 -50.2877 -53.3440 -0.8376 -3.6657 -3.2678 6.3006 -1.6221 -4.6785 -0.8376 -3.6657 -3.2678 -14.9799 -52.6309 -23.5644 5.9366 -17.0794 -6.3337 -0.3698 -20.8295 -10.3551 -3.2273 -687.9101 -618.8926 -184.9493 -94.5657 22.2113 -82.9252 -49.1102 38.6284 -35.5606 -205.9815 -154.8000 -141.9630 -7.1423 6.9465 -36.7661 0 -665.5275328 4.294E-9 3.112E-5 4.6843418,-1.2060084,-3.4783333,-0.6227357,-2.7253387,-2.4295017 C01 [X(C4H10N2S1)] -0.3116564 0.3859589 -0.4014503 @ 0.000060686 0.000073516 0.000003767 0.000001496 0.000048868 0.000056160 0.000013147 0.000037122 -0.000019373 -0.000050184 -0.000123873 -0.000042141 0.000016338 -0.000012487 -0.000022181 -0.000028006 -0.000027745 0.000088039 0.000009769 -0.000009482 0.000009008 -0.000006437 -0.000011852 -0.000023786 -0.000019281 -0.000002089 0.000003211 0.000004805 0.000023307 -0.000014336 -0.000002575 -0.000003554 -0.000010027 0.000007393 -0.000006824 -0.000005831 0.000000777 0.000008679 -0.000013360 0.000004767 0.000000108 -0.000008832 -0.000004053 -0.000005159 -0.000000409 -0.000005232 0.000003576 0.000003362 -0.000003410 0.000007889 -0.000003271 108.1212 AuxInfo=1/0/N:5,7,6,4,2,3,1/CRV:4.3,6.2/rA:17SNN2C3CCCHHHHHHHHHH/rB:;;s1s2s3;s2;s1;s3;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292060 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H10N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.1212 0 1 AuxInfo=1/0/N:5,7,6,4,2,3,1/CRV:4.3,6.2/rA:17SNN2C3CCCHHHHHHHHHH/rB:;;s1s2s3;s2;s1;s3;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24552.inp" -scrdir="/scratch/" chk=000292060-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 000292060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 0 2 2 0 0 0 0 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 (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| 0.000234 0.000064 0.044755 0.013603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.016753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 372.1420297757 98 220 98 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1212 AuxInfo=1/0/N:5,7,6,4,2,3,1/CRV:4.3,6.2/rA:17SNN2C3CCCHHHHHHHHHH/rB:;;s1s2s3;s2;s1;s3;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.727439 0.000000 2.895900 2.352049 0.000000 1.924298 1.383772 1.294462 0.000000 4.150610 1.466620 2.859656 2.488847 0.000000 1.891890 3.819330 3.456336 2.897370 5.107777 0.000000 3.284613 3.714874 1.463306 2.432566 4.312293 3.504997 0.000000 2.679363 1.018484 3.236259 2.061814 2.171281 3.825666 4.493961 0.000000 4.791827 2.104497 3.926219 3.378979 1.103156 5.851241 5.375137 2.367983 0.000000 4.493742 2.115701 2.757562 2.738822 1.104226 5.589623 4.081747 2.953214 1.801763 0.000000 4.637657 2.138785 2.980559 2.886760 1.106952 5.210072 4.388408 2.837974 1.802941 1.780882 0.000000 2.438438 4.730977 4.481506 3.868521 6.089558 1.101296 4.383442 4.585452 6.761365 6.580541 6.252338 0.000000 2.495068 3.688089 3.689577 3.065822 4.869016 1.100010 4.035802 3.612414 5.538038 5.527171 4.816927 1.802873 0.000000 2.498782 4.213368 3.184795 3.059183 5.346971 1.099962 2.852601 4.460486 6.229467 5.680533 5.339959 1.799837 1.806150 0.000000 3.853035 4.329509 2.120295 3.085794 4.873963 3.506643 1.108673 5.080902 5.960230 4.768080 4.713650 4.378805 3.916507 2.628706 0.000000 4.191802 4.350965 2.101854 3.209090 4.698134 4.591248 1.105529 5.213920 5.752176 4.212435 4.804338 5.429276 5.137956 3.918013 1.778141 0.000000 2.780276 4.000185 2.160798 2.635549 4.878683 3.095082 1.111623 4.600671 5.866829 4.707518 5.117406 3.775755 3.884340 2.498943 1.804112 1.797884 0.000000 C4H10N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1212 AuxInfo=1/0/N:5,7,6,4,2,3,1/CRV:4.3,6.2/rA:17SNN2C3CCCHHHHHHHHHH/rB:;;s1s2s3;s2;s1;s3;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 2.6768806 1.5414555 1.1186124 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= 2211 NPrTT= 10616 LenC2= 2148 LenP2D= 7450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.15D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -665.347301275326 -665.188925335430 0.158375939897 -665.444188976569 -0.255263641140 -665.441465159697 0.002723816873 -665.501952749215 -0.060487589518 -665.526537938056 -0.024585188841 -665.527462935655 -0.000924997599 -665.527558930224 -0.000095994569 -665.527565394570 -0.000006464346 -665.527541231283 0.000024163287 -665.527540956785 0.000000274498 -665.527541372746 -0.000000415961 -665.527541400513 -0.000000027767 -665.527541436985 -0.000000036472 -665.527541437060 -0.000000000075 -665.527541437060 0.000000000000 -665.527541437068 -0.000000000008 -665.527541437 17 6.631013154688e+02 -2.312899466607e+03 6.121285799251e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12742033. IVT= 48736 IEndB= 48736 NGot= 402653184 MDV= 390835923 LenX= 390835923 LenY= 390825878 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12734916. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 1.50D+02 7.46D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 7.87D+01 2.33D+00. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 2.38D-01 6.31D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 4.36D-05 9.33D-04. 26 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 2.33D-09 5.13D-06. 3 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 1.43D-13 8.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 233 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.404 -1.219 83.842 1.644 2.765 55.740 146.089 -8.804 164.103 0.202 16.424 92.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT262.800S 2018-04-10T11:24:03.000+02:00 -88.07656 -14.01827 -13.97386 -9.98086 -9.92166 -9.91833 -9.90844 -7.67716 -5.70033 -5.69596 -5.68622 -0.87411 -0.80090 -0.70263 -0.64897 -0.61659 -0.57671 -0.50926 -0.44260 -0.42039 -0.39435 -0.38895 -0.37935 -0.36959 -0.35522 -0.35268 -0.33601 -0.30589 -0.27725 -0.19906 -0.18942 -0.18379 -0.01886 0.00949 0.02934 0.06859 0.10205 0.10369 0.13112 0.13596 0.14720 0.15771 0.16354 0.17855 0.18702 0.19212 0.20106 0.23574 0.24430 0.25347 0.26039 0.26714 0.27402 0.29062 0.30377 0.36907 0.37445 0.39792 0.41339 0.44811 0.51172 0.54192 0.54969 0.57641 0.58922 0.61681 0.64432 0.65113 0.68167 0.75247 0.80109 0.84301 0.88541 0.90894 0.93097 1.00460 1.02823 1.05067 1.06313 1.07652 1.08418 1.10822 1.13244 1.14250 1.23904 1.38104 1.42971 5.14746 5.16118 5.19164 7.41827 22.41313 22.53717 22.54741 22.56873 31.47081 31.53890 191.66089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N C C C C H H H H H H H H H H 0.094060 -0.310924 -0.012617 -0.156049 -0.600116 -0.832769 -0.668640 0.323633 0.206653 0.251305 0.239382 0.256387 0.265300 0.272247 0.219603 0.235118 0.217427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S N N C C C C 0.094060 0.012709 -0.012617 -0.156049 0.097223 -0.038834 0.003508 0.00000 -3.00861134e-02 -3.70411718e-01 5.18859724e-01 9.34037140e+01 -1.21917782e+00 8.38420214e+01 1.64387159e+00 2.76548314e+00 5.57401226e+01 -14.0710 -0.0039 -0.0035 -0.0030 8.5173 12.1549 52.8736 77.9239 98.0707 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 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 52.7585 77.8299 98.0691 128.7385 170.7851 189.1520 203.3664 239.1273 243.4293 355.5313 440.8677 474.1888 596.4484 652.7913 686.1472 929.2075 965.8644 980.8973 1023.8050 1097.1064 1112.9511 1121.3010 1166.2327 1251.2984 1339.5245 1415.6171 1426.8433 1444.6843 1446.0441 1457.4306 1461.4238 1467.6295 1480.3134 1496.5266 1700.9166 2926.1024 2976.0245 3014.0863 3014.4653 3044.6528 3056.7947 3100.7627 3134.9335 3136.2097 3596.0184 2.2361 1.1305 1.0855 2.6236 1.5556 2.9997 2.0130 3.8763 3.5199 5.8519 1.1114 4.3551 8.0350 7.2582 3.8106 5.9316 1.1725 1.2658 2.6225 1.3272 1.3564 1.2948 2.0070 2.7540 1.1296 1.1848 1.2116 1.1750 1.0682 1.2463 1.0624 1.0552 1.0484 1.0694 8.4022 1.0376 1.0358 1.0624 1.0603 1.0966 1.0980 1.1016 1.1034 1.1059 1.0785 0.0037 0.0040 0.0062 0.0256 0.0267 0.0632 0.0491 0.1306 0.1229 0.4358 0.1273 0.5770 1.6842 1.8223 1.0570 3.0175 0.6445 0.7175 1.6196 0.9412 0.9899 0.9592 1.6083 2.5406 1.1942 1.3989 1.4533 1.4449 1.3160 1.5597 1.3369 1.3391 1.3535 1.4111 14.3222 5.2344 5.4052 5.6867 5.6769 5.9895 6.0448 6.2402 6.3894 6.4089 8.2170 1.7114 0.9326 0.1444 3.3113 6.2388 10.3368 1.6596 5.4823 1.2538 25.9957 111.5935 3.0519 1.2409 2.0283 21.5086 95.2571 7.4829 20.2765 6.3988 0.2906 0.3504 4.0735 36.2673 27.6548 0.7222 28.1222 29.2116 70.7791 7.4992 55.2821 3.8882 22.6152 11.1937 40.5745 332.8013 85.9610 61.8691 52.7516 16.3037 34.5170 37.0320 23.6298 8.8330 16.3270 44.8018 16 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 0.06 -0.04 0.04 0.00 0.02 -0.01 0.03 -0.08 0.01 0.02 -0.05 0.05 -0.03 0.12 -0.13 -0.17 0.12 -0.02 0.04 -0.05 0.05 0.01 -0.07 0.07 -0.08 0.32 -0.09 -0.13 0.05 0.16 0.10 0.08 -0.02 0.08 0.06 -0.10 -0.50 -0.04 -0.36 -0.18 0.42 -0.15 0.14 -0.04 0.02 -0.03 -0.19 0.07 0.01 0.09 -0.01 -0.02 0.02 -0.02 0.01 0.01 0.01 -0.01 0.02 0.00 -0.01 0.03 -0.02 0.03 -0.04 0.05 0.03 -0.03 0.00 -0.01 0.00 -0.03 0.00 0.04 -0.03 0.05 -0.12 0.04 0.06 -0.03 -0.07 -0.01 -0.03 0.24 0.52 -0.29 0.36 -0.41 -0.08 -0.42 0.05 0.23 -0.01 0.03 -0.01 -0.01 -0.03 -0.03 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.04 0.03 0.01 -0.03 0.00 -0.01 0.05 -0.02 -0.01 -0.04 0.06 -0.11 0.50 -0.20 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