Gaussian 09 GINC-KIMIK2024 CBGUSER 000201570 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.18889999999993 0 1 AuxInfo=1/0/N:7,8,9,5,3,6,4,1,2/E:(2,3)(4,6)(5,7)(8,9)/CRV:2.3,3.3,4.2,6.2/rA:17SSNNN2N2CC3C3HHHHHHHH/rB:;;;;;s1s2;s1s3s5;s2s4s6;s7;s7;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25076.inp" -scrdir="/scratch/" chk=000201570.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 000201570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 14 14 14 14 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 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 3 3 3 4 4 4 5 5 6 6 7 7 7 8 7 9 8 12 13 9 14 15 8 16 9 17 10 11 1.7981 1.8352 1.809 1.7919 1.3944 1.0139 1.0158 1.4087 1.0111 1.0113 1.279 1.0128 1.2848 1.0146 1.1093 1.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 12 9 9 14 8 9 1 1 1 2 2 10 1 1 3 2 2 4 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 8 9 12 13 13 14 15 15 16 17 2 10 11 10 11 11 3 5 5 4 6 6 101.8711 104.1819 118.117 116.7552 113.7216 117.6379 119.0218 112.6077 121.951 121.5394 103.0717 109.7342 114.4304 111.4566 112.2237 106.0354 111.7721 124.0114 123.8922 111.3274 118.0283 130.4943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 9 9 9 7 7 12 12 13 13 14 14 15 15 16 16 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 7 7 7 9 9 8 8 8 8 9 9 9 9 8 8 9 9 2 10 11 3 5 1 10 11 4 6 1 5 1 5 2 6 2 6 1 3 2 4 89.8892 -151.2784 -32.2476 -87.7322 98.5956 -162.6076 79.7657 -38.9983 177.5571 1.5441 32.4925 -153.8265 173.771 -12.5479 160.5267 -24.1025 18.6433 -165.9859 1.5199 -171.3971 179.0793 3.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 102 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= 3081 NPrTT= 14746 LenC2= 2843 LenP2D= 9235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.83D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00509 0.00797 0.01041 0.01394 0.01496 0.01810 0.02259 0.02914 0.03041 0.03675 0.04623 0.08125 0.08689 0.12502 0.13181 0.14742 0.15752 0.15998 0.16005 0.16121 0.16306 0.19062 0.22159 0.23770 0.24479 0.25159 0.25272 0.25800 0.26024 0.28149 0.32554 0.32874 0.37908 0.43784 0.44296 0.45087 0.45414 0.45473 0.45806 0.46286 0.47136 0.50252 0.69811 0.71153 RFO step: Lambda=-7.49158309D-08. 1 2 3 0.00288645 0.00000446 0.00000000 0.00000253 0.00000016 0.00000016 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.53391 3.60851 3.60077 3.54372 2.60012 1.93088 1.92552 2.62386 1.92494 1.92585 2.45557 1.94967 2.45508 1.95564 2.07640 2.08715 1.81437 1.72473 2.12628 2.05292 2.10188 2.10021 2.11386 2.06736 2.02299 2.04501 1.98963 1.84839 1.97116 1.88496 1.82374 1.94653 1.98387 2.14711 2.15164 1.92763 2.08058 2.27477 1.41690 -2.79646 -0.66124 -0.62268 2.55397 -2.45050 1.78383 -0.29048 -2.97382 0.18746 -0.14490 2.96154 3.06624 -0.11051 -3.07759 0.04146 0.12861 -3.03553 -0.14211 3.03790 -3.12899 0.03680 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00006 -0.00006 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00006 0.00005 0.00006 -0.00010 0.00003 -0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00000 -0.00006 0.00000 0.00001 0.00005 -0.00006 0.00005 -0.00002 -0.00002 0.00003 0.00002 -0.00015 0.00003 -0.00003 0.00001 0.00010 0.00004 0.00002 0.00001 -0.00004 0.00004 -0.00009 0.00006 0.00040 0.00034 0.00039 0.00021 0.00050 -0.00009 -0.00004 -0.00014 0.00037 0.00026 0.00007 -0.00022 0.00008 -0.00022 0.00033 0.00045 0.00015 0.00027 0.00008 0.00039 0.00018 0.00005 -0.00009 0.00011 0.00005 -0.00013 -0.00008 -0.00005 -0.00005 -0.00003 0.00000 0.00003 -0.00012 -0.00004 0.00005 -0.00002 0.00003 -0.00006 0.00000 0.00009 0.00005 0.00012 -0.00011 0.00008 -0.00002 0.00004 0.00020 -0.00021 -0.00018 0.00000 -0.00008 0.00014 -0.00012 0.00027 -0.00010 -0.00005 0.00015 0.00005 0.00013 -0.00017 0.00009 0.00015 0.00044 0.00017 0.00029 -0.00151 -0.00149 -0.00181 0.00363 0.00317 0.00054 0.00042 -0.00051 -0.00063 0.00231 0.00283 0.00062 0.00115 -0.00018 -0.00005 0.00111 0.00054 -0.00003 0.00015 0.00011 -0.00023 -0.00005 -0.00008 -0.00003 -0.00006 0.00001 0.00003 -0.00013 -0.00006 0.00008 -0.00002 0.00000 -0.00006 -0.00005 0.00009 0.00007 0.00017 -0.00017 0.00013 -0.00005 0.00002 0.00023 -0.00020 -0.00033 0.00002 -0.00011 0.00014 -0.00002 0.00031 -0.00008 -0.00004 0.00011 0.00009 0.00004 -0.00011 0.00049 0.00049 0.00083 0.00038 0.00079 -0.00160 -0.00153 -0.00195 0.00399 0.00343 0.00060 0.00019 -0.00043 -0.00084 0.00264 0.00328 0.00077 0.00142 -0.00010 0.00035 0.00129 0.00060 3.53388 3.60866 3.60088 3.54349 2.60007 1.93080 1.92549 2.62379 1.92495 1.92588 2.45544 1.94961 2.45516 1.95562 2.07640 2.08709 1.81432 1.72482 2.12634 2.05309 2.10171 2.10034 2.11381 2.06738 2.02321 2.04481 1.98930 1.84841 1.97105 1.88510 1.82372 1.94684 1.98379 2.14707 2.15175 1.92771 2.08062 2.27465 1.41739 -2.79597 -0.66041 -0.62230 2.55476 -2.45210 1.78230 -0.29243 -2.96983 0.19089 -0.14429 2.96173 3.06581 -0.11136 -3.07496 0.04474 0.12938 -3.03411 -0.14221 3.03824 -3.12770 0.03740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000023 0.008683 0.002886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.974111e-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 3 3 3 4 4 4 5 5 6 6 7 7 7 8 7 9 8 12 13 9 14 15 8 16 9 17 10 11 1.8701 1.9095 1.9054 1.8753 1.3759 1.0218 1.0189 1.3885 1.0186 1.0191 1.2994 1.0317 1.2992 1.0349 1.0988 1.1045 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 12 9 9 14 8 9 1 1 1 2 2 10 1 1 3 2 2 4 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 8 9 12 13 13 14 15 15 16 17 2 10 11 10 11 11 3 5 5 4 6 6 103.9558 98.8198 121.8266 117.6234 120.429 120.3332 121.1153 118.451 115.9086 117.1703 113.9972 105.905 112.9392 108.0001 104.4927 111.528 113.6676 123.0204 123.2796 110.4449 119.2085 130.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 8 8 8 7 7 9 9 9 7 7 12 12 13 13 14 14 15 15 16 16 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 7 7 7 8 8 7 7 7 9 9 8 8 8 8 9 9 9 9 8 8 9 2 10 11 3 5 1 10 11 4 6 1 5 1 5 2 6 2 6 1 3 2 81.1825 -160.2253 -37.8865 -35.6769 146.3317 -140.4034 102.2061 -16.6432 -170.3873 10.7408 -8.3019 169.6835 175.6826 -6.332 -176.333 2.3752 7.3689 -173.9229 -8.1421 174.0586 -179.278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.18889999999993 AuxInfo=1/0/N:7,8,9,5,3,6,4,1,2/E:(2,3)(4,6)(5,7)(8,9)/CRV:2.3,3.3,4.2,6.2/rA:17SSNNN2N2CC3C3HHHHHHHH/rB:;;;;;s1s2;s1s3s5;s2s4s6;s7;s7;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.824357 0.000000 2.685310 3.539302 0.000000 5.429335 2.651626 5.426477 0.000000 2.762177 4.720697 2.359929 6.822066 0.000000 4.625195 2.650462 5.191588 2.446522 5.712459 0.000000 1.798055 1.809043 3.464649 4.116436 3.647889 2.905923 0.000000 1.835213 3.605454 1.394441 5.821397 1.278975 5.025565 2.821103 0.000000 4.352054 1.791855 4.737200 1.408668 5.755703 1.284771 2.841082 4.836460 0.000000 2.410481 2.443607 4.521048 4.532679 4.455689 3.136150 1.109270 3.756038 3.238714 0.000000 2.473803 2.455052 3.567766 4.255849 3.387027 2.563634 1.110994 2.849454 2.901419 1.773594 0.000000 2.766041 2.795772 1.013873 4.546710 3.211751 4.649084 3.204201 2.074841 4.000724 4.267296 3.448568 0.000000 3.635109 4.323553 1.015781 5.880433 2.578514 5.672323 4.288729 2.061937 5.284075 5.370226 4.193834 1.699521 0.000000 6.339931 3.578416 6.379503 1.011058 7.680615 2.741170 4.905804 6.738262 2.080372 5.200654 4.949591 5.521954 6.785586 0.000000 5.483627 2.697854 5.463922 1.011335 7.091750 3.299376 4.401215 5.981482 2.095100 4.820285 4.754309 4.503107 5.974365 1.682613 0.000000 2.917727 5.167434 3.281291 7.371039 1.012847 6.012785 3.801494 2.008152 6.192072 4.397498 3.527944 4.065418 3.587012 8.197063 7.677586 0.000000 5.618250 3.612087 6.049492 2.738868 6.519900 1.014635 3.891977 5.918911 2.010940 4.044398 3.437978 5.512604 6.434448 2.667969 3.704670 6.810748 0.000000 2.2738660 0.5848664 0.5670043 -13.97326 -10.00404 -9.99619 -9.95121 -7.70164 -7.68977 -5.72522 -5.71868 -5.71304 -5.71085 -5.70758 -5.69826 -0.88731 -0.87553 -0.80396 -0.79058 -0.76834 -0.68794 -0.60247 -0.54611 -0.53198 -0.49666 -0.49002 -0.48162 -0.43894 -0.42386 -0.40881 -0.38302 -0.35569 -0.33599 -0.31182 -0.29354 -0.23024 -0.22819 -0.21671 -0.21530 -0.20683 -0.18880 -0.03126 -0.01584 0.00036 0.01842 0.03363 0.04858 0.07469 0.07879 0.10815 0.11245 0.12046 0.13858 0.14846 0.17144 0.20271 0.23839 0.24877 0.25511 0.27797 0.29429 0.31558 0.33252 0.35196 0.35822 0.37602 0.42852 0.43106 0.44202 0.45684 0.48021 0.49391 0.50452 0.52395 0.53880 0.54402 0.55560 0.56028 0.57109 0.58720 0.63317 0.63704 0.65459 0.68045 0.72279 0.73639 0.75978 0.79924 0.81229 0.88415 0.91777 0.93639 0.96354 0.97228 0.97659 0.98871 1.04906 1.10209 1.16424 1.29291 1.31361 1.36708 1.39301 5.11448 5.13896 5.16039 5.16245 5.20047 5.25380 7.37137 7.44382 22.38057 22.40484 22.55227 31.42393 31.43250 31.50733 31.51106 191.61317 191.70258 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 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4.446567 6.213237 2.104508 4.848297 4.552682 4.298793 5.805953 1.750808 0.000000 2.876040 5.678983 3.253317 7.788465 1.031720 6.245262 4.397471 1.981042 6.560798 5.031964 4.444673 4.079412 3.580919 8.490318 8.143261 0.000000 5.497820 3.709405 4.603981 2.674230 6.425686 1.034881 3.923417 5.402625 1.996674 4.421929 3.121581 4.085810 4.885640 2.580598 3.673177 7.042497 0.000000 2.2038404 0.6025021 0.5384453 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= 120 120 120 120 120 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 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= 3081 NPrTT= 14746 LenC2= 2829 LenP2D= 9217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.70D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1133.35319974972 -1133.09902859565 0.254171154072 -1133.52226503875 -0.423236443100 -1133.49424096961 0.028024069144 -1133.58175405323 -0.087513083618 -1133.61141966474 -0.029665611510 -1133.61206587769 -0.000646212957 -1133.61230769229 -0.000241814595 -1133.61231684352 -0.000009151229 -1133.61247945083 -0.000162607308 -1133.61247942776 0.000000023062 -1133.61247944078 -0.000000013015 -1133.61247960559 -0.000000164809 -1133.61247963334 -0.000000027755 -1133.61247963360 -0.000000000254 -1133.61247963365 -0.000000000055 -1133.61247963367 -0.000000000021 -1133.61247963 17 1.130509108966e+03 -3.900958912938e+03 1.026576687019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29169816. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94134191e+00 -4.23260714e-01 -4.64110055e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 7 7 7 7 6 6 6 1 1 1 1 1 1 1 1 0.026094284 -0.006193104 0.039864404 -0.006475515 -0.034584599 -0.002112207 -0.002686638 0.010689371 -0.005054550 -0.000974745 0.007111004 0.006765021 0.014855578 0.002793814 -0.027036103 0.008602877 0.016452511 0.008142985 -0.013890192 0.034603954 0.002126402 0.000714390 -0.010717643 -0.008901180 -0.013869024 -0.007030547 -0.013157310 0.002867765 -0.004792737 -0.003518025 -0.000615119 -0.008195786 0.000679860 -0.006026000 -0.006707495 0.007569822 0.008438273 0.002484579 -0.004826803 -0.007785064 0.006288702 -0.006604094 0.006187934 -0.009915889 0.002059139 -0.002694265 0.005684247 0.012415552 -0.012744540 0.002029619 -0.008412910 0.039864404 0.012708344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1133.63717541116 -1133.63719186844 -0.000016457285 -1133.63719171356 0.000000154881 -1133.63719199802 -0.000000284457 -1133.63719203679 -0.000000038777 -1133.63719204665 -0.000000009858 -1133.63719204668 -0.000000000025 -1133.63719204674 -0.000000000067 -1133.63719204672 0.000000000021 -1133.63719205 9 1.129913356142e+03 -3.880717355545e+03 1.016835789939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29170585. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -88.103020 -88.090363 -14.041963 -14.008192 -13.989717 -13.966922 -10.016575 -9.993433 -9.952732 -7.704245 -7.691331 -5.727400 -5.722349 -5.714919 -5.713883 -5.709396 -5.700659 -0.891495 -0.864993 -0.804991 -0.778065 -0.739729 -0.676091 -0.594058 -0.545936 -0.532421 -0.507999 -0.491049 -0.483485 -0.422435 -0.412043 -0.390456 -0.380863 -0.358754 -0.336971 -0.308730 -0.291667 -0.234408 -0.233434 -0.218884 -0.216207 -0.201504 -0.193505 -0.028512 -0.021552 -0.013339 -0.004597 0.003940 0.031970 0.056599 0.079500 0.095314 0.101522 0.126091 0.138765 0.150862 0.182313 0.206641 0.239286 0.264896 0.269734 0.279566 0.289668 0.305219 0.332408 0.337855 0.346270 0.392427 0.417898 0.432090 0.440048 0.447586 0.473689 0.497546 0.503312 0.524347 0.531740 0.542331 0.550546 0.563145 0.578015 0.594392 0.618730 0.647407 0.668803 0.679812 0.720952 0.752329 0.769986 0.816619 0.828283 0.874450 0.907835 0.925200 0.942529 0.968137 0.996579 1.032982 1.133662 1.143768 1.195463 1.262991 1.301577 1.389838 1.401133 5.103317 5.138151 5.140621 5.152511 5.200651 5.205582 7.345122 7.460327 22.365213 22.388742 22.527498 31.411947 31.440656 31.499665 31.519130 191.580850 191.706827 121.096019 121.096155 22.046982 22.046566 22.047985 22.047793 15.960836 15.960618 15.956616 18.392396 18.392688 17.452719 17.460669 17.452562 17.472073 17.461021 17.472921 1.906697 1.922643 2.049447 2.032926 1.882323 2.242846 1.762222 1.848006 1.707451 1.414833 1.562356 1.528728 1.605882 1.279301 1.328086 1.658345 1.353958 1.391035 1.800678 1.920789 1.805211 1.786116 1.830154 1.859206 1.800254 1.860567 1.984880 2.047187 2.116850 2.011168 2.273380 1.769365 1.819917 1.494507 1.493512 1.370826 1.475829 1.327809 1.368132 1.590027 1.564843 1.351766 1.277065 1.197334 1.270054 1.527917 1.392525 1.487290 1.497646 1.738269 1.659254 1.838389 1.711245 2.817586 2.554357 2.474449 2.446784 2.414215 3.061697 2.622444 2.650137 2.486935 2.517513 2.419983 2.462748 2.607071 2.436720 2.494612 2.430159 2.267613 2.743900 2.855360 2.894718 2.781126 3.157123 3.193461 3.081982 3.020381 2.936725 2.810918 2.828561 2.964914 2.715932 2.707323 3.480576 3.323528 3.730946 3.683116 13.860527 13.858758 13.869767 13.869759 13.890025 13.892205 29.699912 29.743344 57.399969 57.400886 57.393011 80.073186 80.071116 80.068914 80.070314 495.124063 495.269348 1.129913356142D+03 PT878.700S Fri Nov 3 20:03:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S N N N N C C C H H H H H H H H 0.225866 0.222137 -0.506939 -0.562844 -0.249712 -0.312540 -0.879937 -0.233563 -0.142164 0.325761 0.341896 0.328740 0.316479 0.309591 0.314960 0.261247 0.241021 0.00000 -13.96692 -10.01657 -9.99343 -9.95273 -7.70424 -7.69133 -5.72740 -5.72235 -5.71492 -5.71388 -5.70940 -5.70066 -0.89149 -0.86499 -0.80499 -0.77807 -0.73973 -0.67609 -0.59406 -0.54594 -0.53242 -0.50800 -0.49105 -0.48348 -0.42243 -0.41204 -0.39046 -0.38086 -0.35875 -0.33697 -0.30873 -0.29167 -0.23441 -0.23343 -0.21888 -0.21621 -0.20150 -0.19351 -0.02851 -0.02155 -0.01334 -0.00460 0.00394 0.03197 0.05660 0.07950 0.09531 0.10152 0.12609 0.13876 0.15086 0.18231 0.20664 0.23929 0.26490 0.26973 0.27957 0.28967 0.30522 0.33241 0.33786 0.34627 0.39243 0.41790 0.43209 0.44005 0.44759 0.47369 0.49755 0.50331 0.52435 0.53174 0.54233 0.55055 0.56314 0.57802 0.59439 0.61873 0.64741 0.66880 0.67981 0.72095 0.75233 0.76999 0.81662 0.82828 0.87445 0.90784 0.92520 0.94253 0.96814 0.99658 1.03298 1.13366 1.14377 1.19546 1.26299 1.30158 1.38984 1.40113 5.10332 5.13815 5.14062 5.15251 5.20065 5.20558 7.34512 7.46033 22.36521 22.38874 22.52750 31.41195 31.44066 31.49967 31.51913 191.58085 191.70683 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 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 -88.10302 -88.09036 -14.04196 -14.00819 -13.98972 -13.96692 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0.37089 0.80906 0.87594 0.81763 0.18245 0.07933 0.18054 0.50625 0.17989 0.48859 0.13299 0.48094 0.17654 0.48817 0.18404 0.49052 0.18533 0.48813 0.17700 0.49869 0.25236 0.49820 0.26062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S N N N N C C C H H H H H H H H 0.187372 0.134468 -0.544922 -0.593742 -0.300461 -0.331408 -0.859782 -0.125076 -0.078203 0.313866 0.378421 0.342516 0.327789 0.324152 0.334875 0.248954 0.241180 0.00000 -2.35711617e+00 -5.49442849e-01 -6.16172213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9912 -1.3965 -1.5662 6.3480 -63.2149 -68.6941 -65.8858 4.6666 9.3510 3.9525 2.7167 -2.7625 0.0458 4.6666 9.3510 3.9525 -132.4719 -14.3306 -74.1566 -26.3782 -17.0242 -28.8594 -26.2516 0.9624 -20.9423 6.8106 -1802.6691 -313.3695 -504.5298 -93.5126 143.3223 -152.1415 -4.3508 -96.2490 3.9097 -321.1108 -404.3702 -150.4650 30.5076 -11.9832 -80.8833 0 -1133.637192 6.641E-9 3.213E-5 2.0197925,-2.0538438,0.0340514,3.4695212,6.9522676,2.938584 C01 [X(C3H8N4S2)] -2.3571162 -0.5494428 -0.6161722 @ -0.000058611 0.000011363 0.000019698 -0.000009295 -0.000005781 -0.000005234 0.000026893 -0.000028018 0.000029944 -0.000061710 0.000022327 0.000007977 -0.000051911 -0.000037630 0.000050202 -0.000029881 0.000017539 -0.000020818 0.000032135 -0.000011018 0.000009712 0.000053069 0.000033220 -0.000110580 0.000107509 0.000010964 -0.000017324 0.000011876 0.000014185 0.000019554 0.000012233 -0.000020433 -0.000003268 -0.000009734 0.000004558 -0.000007002 -0.000015637 -0.000004227 0.000015401 0.000008802 0.000005432 -0.000021551 -0.000009203 -0.000006607 0.000023281 0.000009838 -0.000002323 -0.000010804 -0.000016373 -0.000003551 0.000020814 156.18889999999993 AuxInfo=1/0/N:7,8,9,5,3,6,4,1,2/E:(2,3)(4,6)(5,7)(8,9)/CRV:2.3,3.3,4.2,6.2/rA:17SSNNN2N2CC3C3HHHHHHHH/rB:;;;;;s1s2;s1s3s5;s2s4s6;s7;s7;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000201570 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C3H8N4S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.18889999999993 0 1 AuxInfo=1/0/N:7,8,9,5,3,6,4,1,2/E:(2,3)(4,6)(5,7)(8,9)/CRV:2.3,3.3,4.2,6.2/rA:17SSNNN2N2CC3C3HHHHHHHH/rB:;;;;;s1s2;s1s3s5;s2s4s6;s7;s7;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-459.inp" -scrdir="/scratch/" chk=000201570-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 000201570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 14 14 14 14 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 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| 0.000134 0.000047 0.018841 0.005925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.754786e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.3310251144 122 272 122 43 43 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 0 156.18889999999993 AuxInfo=1/0/N:7,8,9,5,3,6,4,1,2/E:(2,3)(4,6)(5,7)(8,9)/CRV:2.3,3.3,4.2,6.2/rA:17SSNNN2N2CC3C3HHHHHHHH/rB:;;;;;s1s2;s1s3s5;s2s4s6;s7;s7;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.166418 0.000000 2.765672 3.409584 0.000000 5.663401 2.695088 4.915753 0.000000 2.835347 5.186456 2.354540 7.109560 0.000000 4.506380 2.753576 3.840196 2.439439 5.660109 0.000000 1.870066 1.905444 3.106617 4.135695 4.145950 2.912649 0.000000 1.909539 3.888413 1.375927 5.871400 1.299433 4.557057 2.977571 0.000000 4.467078 1.875255 3.905018 1.388485 5.944139 1.299171 2.871069 4.712998 0.000000 2.414677 2.476288 4.184741 4.605621 4.961661 3.478695 1.098781 3.893892 3.429057 0.000000 2.515358 2.429796 2.970304 4.004361 4.103401 2.191012 1.104473 3.019442 2.622613 1.821493 0.000000 2.827897 2.511840 1.021776 3.986681 3.270289 3.261279 2.697773 2.102378 3.059520 3.783346 2.686029 0.000000 3.722961 4.258958 1.018939 5.363530 2.570294 4.289801 4.052554 2.057060 4.463307 5.135072 3.753521 1.771119 0.000000 6.523344 3.672466 5.552177 1.018634 7.772972 2.746336 4.959844 6.585039 2.096208 5.423380 4.661374 4.691282 5.865303 0.000000 5.859754 2.722802 5.295748 1.019115 7.482595 3.325059 4.446566 6.213236 2.104507 4.848297 4.552682 4.298793 5.805952 1.750808 0.000000 2.876039 5.678982 3.253316 7.788464 1.031719 6.245262 4.397471 1.981042 6.560798 5.031963 4.444672 4.079412 3.580919 8.490318 8.143260 0.000000 5.497821 3.709404 4.603981 2.674229 6.425687 1.034881 3.923417 5.402625 1.996674 4.421930 3.121581 4.085810 4.885640 2.580597 3.673176 7.042497 0.000000 C3H8N4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.18889999999993 AuxInfo=1/0/N:7,8,9,5,3,6,4,1,2/E:(2,3)(4,6)(5,7)(8,9)/CRV:2.3,3.3,4.2,6.2/rA:17SSNNN2N2CC3C3HHHHHHHH/rB:;;;;;s1s2;s1s3s5;s2s4s6;s7;s7;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;; 2.2038404 0.6025021 0.5384453 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= 3081 NPrTT= 14746 LenC2= 2829 LenP2D= 9217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.70D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1133.37458442790 -1132.97566126151 0.398923166388 -1133.54400463765 -0.568343376135 -1133.58184465727 -0.037840019625 -1133.63307541924 -0.051230761968 -1133.63583181164 -0.002756392397 -1133.63713553365 -0.001303722008 -1133.63720247800 -0.000066944355 -1133.63720579350 -0.000003315503 -1133.63719288398 0.000012909527 -1133.63719281099 0.000000072986 -1133.63719283236 -0.000000021374 -1133.63719300204 -0.000000169675 -1133.63719300560 -0.000000003562 -1133.63719300578 -0.000000000177 -1133.63719300587 -0.000000000093 -1133.63719300587 0.000000000003 -1133.63719301 17 1.129913475920e+03 -3.880717721116e+03 1.016836027076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29170785. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29155883. 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= 7503 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= 6.29D-15 1.85D-09 XBig12= 2.38D+02 7.31D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.29D-15 1.85D-09 XBig12= 7.07D+01 1.92D+00. 51 vectors produced by pass 2 Test12= 6.29D-15 1.85D-09 XBig12= 3.98D-01 8.52D-02. 51 vectors produced by pass 3 Test12= 6.29D-15 1.85D-09 XBig12= 3.77D-04 2.16D-03. 34 vectors produced by pass 4 Test12= 6.29D-15 1.85D-09 XBig12= 5.56D-08 2.82D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.85D-09 XBig12= 3.75D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 6.29D-15 1.85D-09 XBig12= 4.59D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 246 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.007 -1.549 89.183 6.721 3.852 69.835 250.168 4.735 171.212 25.964 19.441 139.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT374.700S Fri Nov 3 20:05:33 2017 -88.10300 -88.09036 -14.04196 -14.00818 -13.98972 -13.96692 -10.01657 -9.99343 -9.95273 -7.70423 -7.69133 -5.72739 -5.72234 -5.71492 -5.71387 -5.70940 -5.70066 -0.89149 -0.86499 -0.80499 -0.77806 -0.73973 -0.67609 -0.59406 -0.54593 -0.53242 -0.50800 -0.49105 -0.48348 -0.42243 -0.41204 -0.39045 -0.38086 -0.35875 -0.33697 -0.30872 -0.29167 -0.23441 -0.23343 -0.21888 -0.21621 -0.20150 -0.19350 -0.02850 -0.02155 -0.01333 -0.00459 0.00394 0.03197 0.05660 0.07950 0.09532 0.10153 0.12610 0.13877 0.15086 0.18231 0.20664 0.23932 0.26492 0.26975 0.27957 0.28963 0.30524 0.33240 0.33784 0.34624 0.39247 0.41792 0.43209 0.44006 0.44759 0.47371 0.49755 0.50333 0.52437 0.53176 0.54236 0.55055 0.56316 0.57801 0.59441 0.61874 0.64742 0.66882 0.67982 0.72097 0.75233 0.77001 0.81662 0.82829 0.87446 0.90784 0.92520 0.94253 0.96814 0.99658 1.03299 1.13368 1.14378 1.19547 1.26299 1.30155 1.38987 1.40117 5.10333 5.13815 5.14063 5.15253 5.20066 5.20562 7.34513 7.46035 22.36522 22.38874 22.52750 31.41195 31.44066 31.49967 31.51914 191.58085 191.70684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S N N N N C C C H H H H H H H H 0.187362 0.134458 -0.544920 -0.593769 -0.300479 -0.331375 -0.859778 -0.125034 -0.078159 0.313851 0.378393 0.342508 0.327777 0.324158 0.334866 0.248952 0.241189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S N N N N C C C 0.187362 0.134458 0.125365 0.065255 -0.051526 -0.090186 -0.167534 -0.125034 -0.078159 0.00000 -2.47040232e+00 3.60899436e-01 -7.15282324e-02 1.43006556e+02 -1.54918229e+00 8.91827051e+01 6.72093409e+00 3.85182370e+00 6.98353386e+01 -8.4927 -0.0017 0.0007 0.0027 7.0437 13.8497 26.6394 42.4338 52.3431 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 26.1867 42.3857 52.3153 102.6133 145.4517 217.7731 226.2831 356.1757 365.3304 371.8029 407.8390 438.1138 449.1490 457.3276 512.2565 559.3011 563.3549 568.8322 600.0813 621.1730 667.1633 720.2676 740.5487 847.3498 963.1882 1035.8218 1045.0521 1100.9490 1152.6847 1220.4538 1260.5157 1277.1244 1414.3492 1602.2171 1616.5451 1659.5640 1686.4621 3009.0687 3132.6164 3398.4371 3452.9770 3473.1440 3521.2235 3644.2472 3668.6046 4.9480 5.9470 4.6010 7.0446 7.5755 2.7161 6.4970 1.1960 4.0171 3.6737 4.6844 1.2302 2.0681 1.9398 1.2449 2.9820 3.2605 2.6539 4.5832 7.3139 6.7939 1.4338 1.1033 1.4790 1.6221 1.2664 1.6579 2.1163 1.0331 1.2617 2.3036 2.6077 1.0679 1.1775 1.1766 5.2446 5.8487 1.0599 1.1056 1.0780 1.0780 1.0495 1.0449 1.1019 1.1043 0.0020 0.0063 0.0074 0.0437 0.0944 0.0759 0.1960 0.0894 0.3159 0.2992 0.4591 0.1391 0.2458 0.2390 0.1925 0.5496 0.6097 0.5060 0.9724 1.6627 1.7817 0.4383 0.3565 0.6257 0.8867 0.8006 1.0668 1.5113 0.8087 1.1073 2.1565 2.5059 1.2587 1.7809 1.8116 8.5104 9.8008 5.6541 6.3925 7.3351 7.5731 7.4586 7.6334 8.6221 8.7568 5.9455 3.0977 0.6226 9.2025 4.4471 3.1960 3.5282 8.6202 2.5457 8.4393 11.1588 282.7126 10.1993 45.1684 142.6835 14.1858 74.4248 87.0486 90.9556 10.9471 66.0446 88.5548 79.2001 13.5522 147.4121 260.1169 8.3884 15.7367 7.6295 115.1128 159.9351 186.0322 10.4625 55.5139 111.0354 279.2770 274.7435 31.1805 9.4612 15.3695 29.6322 115.9223 37.7899 77.2129 24.4896 16 16 7 7 7 7 6 6 6 1 1 1 1 1 1 1 1 -0.02 -0.01 0.01 0.03 0.11 -0.05 0.10 0.06 0.15 -0.19 -0.29 0.10 0.14 -0.13 -0.09 -0.05 0.13 -0.10 -0.01 0.09 -0.01 0.09 -0.03 0.02 -0.09 -0.03 -0.01 -0.07 0.12 0.02 0.02 0.13 -0.04 0.05 0.15 0.20 0.17 0.06 0.18 -0.23 -0.31 0.07 -0.22 -0.44 0.22 0.14 -0.20 -0.17 -0.13 0.02 -0.06 0.00 -0.02 -0.09 -0.05 -0.11 0.00 -0.06 0.00 0.05 -0.03 -0.08 0.13 -0.10 0.07 0.22 0.28 0.28 -0.21 0.01 -0.09 -0.06 -0.06 0.03 0.08 0.09 0.06 -0.03 0.05 -0.10 -0.06 0.01 -0.08 -0.06 -0.05 -0.01 0.03 -0.13 0.03 0.18 0.06 0.04 0.08 -0.19 -0.27 0.31 -0.10 0.07 0.22 0.36 0.35 -0.20 0.00 0.02 0.01 -0.01 -0.10 0.03 -0.13 0.09 0.34 0.09 0.08 -0.11 0.03 -0.03 -0.26 0.03 0.02 -0.06 0.00 -0.05 0.03 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