Gaussian 09 GINC-KIMIK2029 CBGUSER 000087961 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.16879999999999 0 1 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.2/rA:11SSN2CCC3HHHHH/rB:;;s1;s2s4;s1s2s3;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4539.inp" -scrdir="/scratch/" chk=000087961.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000087961 1 2 3 4 5 6 7 8 9 10 11 32 32 14 12 12 12 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 3 4 4 4 5 5 4 6 5 6 6 11 5 7 8 9 10 1.8159 1.7425 1.8156 1.7426 1.2872 1.0259 1.5172 1.094 1.0958 1.094 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 1 1 1 5 5 7 2 2 2 4 4 9 1 1 2 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 11 5 7 8 7 8 8 4 9 10 9 10 10 2 3 3 95.6111 95.6101 108.9051 107.5365 110.0885 108.951 111.1729 111.0926 107.9847 107.547 110.0858 108.9489 111.1701 111.0935 107.9809 115.2819 122.3401 122.378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 6 6 6 5 5 11 11 1 1 1 7 7 7 8 8 8 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 6 6 6 6 5 5 5 5 5 5 5 5 5 5 7 8 2 3 4 9 10 1 3 1 2 2 9 10 2 9 10 2 9 10 -34.8281 -156.086 85.6728 11.1613 -168.8671 -34.842 -156.1015 85.6649 11.1767 -168.7949 -179.9886 -0.0189 46.1936 166.7715 -72.9501 166.7698 -72.6522 47.6261 -72.9457 47.6323 167.9107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60 100 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 11 11 11 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= 1485 NPrTT= 6925 LenC2= 1434 LenP2D= 4976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.35D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00770 0.00874 0.02961 0.04114 0.04702 0.05109 0.05686 0.06269 0.10104 0.10320 0.11080 0.12183 0.13320 0.17815 0.20325 0.21535 0.24251 0.24970 0.25183 0.29428 0.31769 0.34162 0.34343 0.34360 0.35422 0.43555 0.75869 RFO step: Lambda=-1.23087424D-06. 1 2 0.00081135 0.00000084 0.00000141 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.57130 3.48962 3.57513 3.54988 2.43093 1.95484 2.89562 2.08345 2.08067 2.08280 2.08061 1.66213 1.65484 2.04554 1.89233 1.86090 1.89192 1.94423 1.94837 1.92297 1.87927 1.86542 1.88934 1.94765 1.95277 1.92573 1.96855 2.08614 2.22849 -0.65051 -2.74575 1.46750 0.19282 -2.95115 -0.65298 -2.74772 1.46118 0.20882 -2.93016 -3.07272 0.06611 0.87388 2.91578 -1.20010 2.91630 -1.32499 0.84231 -1.20900 0.83290 3.00020 -0.00003 -0.00045 -0.00011 0.00010 0.00041 0.00004 0.00011 0.00008 0.00012 0.00004 0.00014 0.00009 0.00001 0.00003 -0.00005 0.00009 0.00005 -0.00003 -0.00001 -0.00004 -0.00005 0.00012 0.00007 -0.00007 -0.00002 -0.00004 -0.00001 0.00006 -0.00006 -0.00003 -0.00001 -0.00004 0.00005 -0.00006 0.00002 0.00007 0.00001 -0.00001 0.00010 0.00012 0.00000 -0.00003 0.00004 -0.00007 0.00003 0.00010 -0.00001 -0.00006 0.00002 -0.00010 0.00029 0.00003 0.00026 -0.00068 0.00043 0.00026 0.00033 0.00005 0.00002 0.00005 0.00000 0.00004 0.00025 -0.00061 -0.00012 0.00010 0.00019 -0.00030 -0.00011 0.00025 0.00004 -0.00008 0.00019 -0.00040 0.00003 0.00023 0.00010 -0.00051 0.00039 -0.00010 0.00026 -0.00018 0.00057 -0.00091 0.00059 0.00109 0.00075 -0.00069 0.00094 0.00180 0.00007 -0.00045 -0.00075 -0.00073 -0.00057 -0.00087 -0.00085 -0.00055 -0.00085 -0.00083 -0.00097 -0.00215 -0.00114 -0.00015 0.00023 -0.00021 0.00006 0.00012 0.00029 0.00001 0.00036 0.00018 0.00008 0.00010 0.00017 0.00103 0.00035 0.00006 -0.00035 -0.00115 0.00006 0.00141 0.00075 -0.00050 -0.00032 -0.00124 0.00020 0.00074 -0.00094 0.00015 -0.00058 0.00002 0.00053 -0.00036 0.00105 0.00084 0.00113 -0.00078 0.00020 0.00051 -0.00052 -0.00080 0.00068 -0.00157 0.00059 0.00206 -0.00018 -0.00112 0.00035 -0.00189 -0.00069 -0.00211 -0.00088 -0.00084 0.00067 0.00005 0.00039 0.00017 0.00031 0.00006 0.00036 0.00022 0.00033 -0.00051 0.00005 0.00113 0.00055 -0.00025 -0.00046 -0.00090 0.00010 0.00133 0.00095 -0.00090 -0.00030 -0.00100 0.00030 0.00023 -0.00054 0.00004 -0.00032 -0.00016 0.00110 -0.00127 0.00164 0.00193 0.00188 -0.00147 0.00114 0.00231 -0.00045 -0.00125 -0.00008 -0.00230 0.00002 0.00119 -0.00103 -0.00167 -0.00050 -0.00272 3.57061 3.48751 3.57425 3.54905 2.43160 1.95489 2.89601 2.08362 2.08098 2.08285 2.08097 1.66235 1.65517 2.04503 1.89238 1.86203 1.89246 1.94399 1.94791 1.92207 1.87937 1.86675 1.89028 1.94674 1.95247 1.92472 1.96885 2.08637 2.22795 -0.65047 -2.74607 1.46734 0.19392 -2.95241 -0.65133 -2.74580 1.46307 0.20736 -2.92902 -3.07041 0.06566 0.87263 2.91570 -1.20240 2.91632 -1.32380 0.84129 -1.21067 0.83240 2.99748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000108 0.002407 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.686990e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 3 4 4 4 5 5 4 6 5 6 6 11 5 7 8 9 10 1.8899 1.8466 1.8919 1.8785 1.2864 1.0345 1.5323 1.1025 1.101 1.1022 1.101 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 5 6 1 1 1 5 5 7 2 2 2 4 4 9 1 1 2 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 11 5 7 8 7 8 8 4 9 10 9 10 10 2 3 3 95.2331 94.8152 117.2008 108.4224 106.6217 108.3989 111.3962 111.6335 110.1781 107.674 106.8805 108.2509 111.592 111.8853 110.336 112.7896 119.5269 127.6833 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 6 6 4 4 6 6 6 5 5 11 11 1 1 1 7 7 7 8 8 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 6 6 6 6 5 5 5 5 5 5 5 5 5 7 8 2 3 4 9 10 1 3 1 2 2 9 10 2 9 10 2 9 -37.2718 -157.3197 84.0815 11.0477 -169.0882 -37.4127 -157.433 83.7195 11.9648 -167.8859 -176.0541 3.7876 50.0696 167.0617 -68.7609 167.0915 -75.9164 48.2611 -69.2705 47.7216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 114.16879999999999 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.2/rA:11SSN2CCC3HHHHH/rB:;;s1;s2s4;s1s2s3;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; 0.000000 2.943888 0.000000 2.663235 2.663810 0.000000 1.815896 2.694354 3.887210 0.000000 2.694399 1.815632 3.887079 1.517231 0.000000 1.742486 1.742600 1.287200 2.636758 2.636621 0.000000 2.420520 3.677795 4.813754 1.093980 2.167437 3.591582 0.000000 2.406369 3.008401 4.210992 1.095771 2.167792 3.048881 1.771374 0.000000 3.677920 2.420275 4.813921 2.167434 1.094022 3.591556 2.604834 2.449691 0.000000 3.008362 2.405998 4.210298 2.167690 1.095622 3.048541 2.449627 3.074241 1.771244 0.000000 3.532467 2.601481 1.025888 4.472701 4.170278 1.888130 5.462155 4.739995 4.978051 4.506790 0.000000 3.1414428 2.9423255 1.5833771 -9.95154 -7.71454 -7.71212 -5.73727 -5.73480 -5.73221 -5.72980 -5.72360 -5.72118 -0.87340 -0.80403 -0.71966 -0.67815 -0.57557 -0.50377 -0.46408 -0.44582 -0.41894 -0.38229 -0.37633 -0.34678 -0.33024 -0.29743 -0.22711 -0.22256 -0.20986 -0.03533 -0.03300 0.02896 0.03594 0.06328 0.09565 0.10678 0.13355 0.14709 0.17225 0.18285 0.23817 0.25193 0.25887 0.27541 0.27949 0.28892 0.32636 0.36903 0.40537 0.41452 0.48429 0.53154 0.54806 0.55595 0.55930 0.59268 0.60089 0.63281 0.65079 0.74060 0.81198 0.82417 0.89483 0.91225 0.97010 1.04809 1.06238 1.12620 1.18374 1.37381 5.08385 5.08610 5.11552 5.14758 5.18978 5.21763 7.30873 7.44534 22.42299 22.49027 22.59001 31.50690 191.54829 191.71262 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 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 -88.10924 -88.10771 -13.98732 -9.98505 -9.95314 -9.95154 -7.71454 -7.71212 -5.73727 -5.73480 -5.73221 -5.72980 -5.72360 -5.72118 -0.87340 -0.80403 -0.71966 -0.67815 -0.57557 -0.50377 -0.46408 -0.44582 -0.41894 -0.38229 -0.37633 -0.34678 -0.33024 -0.29743 -0.22711 -0.22256 -0.20986 -0.03533 -0.03300 0.02896 0.03594 0.06328 0.09565 0.10678 0.13355 0.14709 0.17225 0.18285 0.23817 0.25193 0.25887 0.27541 0.27949 0.28892 0.32636 0.36903 0.40537 0.41452 0.48429 0.53154 0.54806 0.55595 0.55930 0.59268 0.60089 0.63281 0.65079 0.74060 0.81198 0.82417 0.89483 0.91225 0.97010 1.04809 1.06238 1.12620 1.18374 1.37381 5.08385 5.08610 5.11552 5.14758 5.18978 5.21763 7.30873 7.44534 22.42299 22.49027 22.59001 31.50690 191.54829 191.71262 -0.00022 0.39616 0.00000 0.00000 0.00000 0.00000 0.00069 -0.11459 0.00000 0.00015 0.00000 0.00199 0.00000 0.00006 0.00941 -0.01097 0.02082 0.01029 0.00742 -0.01337 -0.00305 -0.00566 -0.00555 0.00070 0.00502 0.00282 0.00773 -0.00844 0.00110 0.00039 0.00018 -0.00135 0.00233 -0.00015 -0.01229 -0.00949 0.00367 0.00344 -0.00080 -0.00310 0.00243 -0.00131 -0.00204 -0.00144 -0.00043 0.00365 -0.00547 0.00270 0.00160 0.00485 0.00578 0.00334 -0.01074 0.00787 -0.00053 -0.00101 0.00022 -0.00526 0.00134 0.00016 -0.00734 -0.01225 0.01466 0.00584 0.00248 0.00913 0.00559 -0.00901 -0.00524 0.00178 -0.00001 0.00142 -0.00279 0.00012 0.00051 0.00232 -0.00029 -0.00056 0.07680 0.07693 -0.00117 -0.00008 0.00003 -0.00014 -1.08185 1.06861 -0.00036 0.67074 0.00001 0.00002 0.00001 0.00001 0.00196 -0.32336 0.00001 0.00041 -0.00001 0.00568 0.00000 0.00017 0.02808 -0.03280 0.06234 0.03082 0.02227 -0.04025 -0.00918 -0.01709 -0.01675 0.00215 0.01515 0.00853 0.02339 -0.02554 0.00334 0.00123 0.00052 -0.00414 0.00711 -0.00040 -0.03760 -0.02898 0.01063 0.01029 -0.00263 -0.00977 0.00736 -0.00439 -0.00583 -0.00430 -0.00111 0.01068 -0.01625 0.00808 0.00470 0.01466 0.01659 0.00960 -0.03114 0.02294 -0.00172 -0.00288 0.00064 -0.01467 0.00385 0.00057 -0.02084 -0.03508 0.04162 0.01645 0.00672 0.02622 0.01579 -0.02577 -0.01491 0.00497 -0.00038 0.00409 -0.01038 0.00047 0.00199 0.00876 -0.00107 -0.00222 0.31306 0.31406 -0.00355 -0.00025 0.00015 -0.00034 1.29837 -1.28353 -0.00003 0.01366 -0.00005 -0.00022 -0.00011 -0.00009 -0.00341 0.54010 -0.00005 -0.00072 0.00002 -0.01006 -0.00002 -0.00030 -0.06194 0.07279 -0.13970 -0.06899 -0.05044 0.09230 0.02111 0.03948 0.03865 -0.00539 -0.03506 -0.02002 -0.05465 0.05976 -0.00799 -0.00339 -0.00104 0.01016 -0.01720 0.00038 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-0.01938 -0.00542 -0.01836 -0.01986 -0.02347 0.03890 -0.01552 0.00889 0.02073 -0.00589 0.00219 0.00714 0.00330 0.00007 -0.00008 -0.00032 -0.00138 0.00433 0.00079 0.00106 -0.00090 -0.00177 -0.00169 -0.00026 -0.00062 -0.00142 0.00037 0.00200 0.02704 0.01115 -0.00813 0.01656 0.01111 0.05247 -0.05582 -0.03002 0.07384 -0.08043 -0.03984 0.09253 0.01766 -0.11089 0.12044 0.07701 0.06477 0.16352 -0.05648 -0.03592 0.07573 -1.30504 0.24777 0.58304 0.80876 1.91820 0.15103 -0.28111 -0.28834 -0.93595 0.72487 -0.40885 0.35128 -0.19096 -0.38064 -0.28870 0.42918 -0.05970 0.12457 -0.08662 0.26600 -0.08577 0.03261 0.24632 0.67406 0.09232 0.19416 0.74059 -0.05131 -1.20790 -1.13310 0.11992 -0.82597 1.71116 -1.58803 -0.93405 0.22443 0.05667 0.07563 0.04473 0.09809 0.25340 -0.00950 -0.00653 0.11598 -0.01478 -0.17001 0.10563 0.02852 0.00018 -0.02266 0.00001 -0.00002 0.00009 0.00016 -0.00011 -0.00008 0.00009 -0.00023 -0.00009 0.00010 -0.00007 0.00005 -0.00003 -0.00003 0.08017 0.08028 -0.01058 -0.07733 -0.04164 -0.19034 0.01950 0.10751 -0.10515 -0.08823 -0.05324 -0.01894 0.00299 0.00038 0.09234 0.06403 0.05290 0.01204 -0.02830 0.01897 0.02705 0.13965 -0.01796 0.08840 -0.01281 -0.01830 -0.01735 0.01153 -0.01979 -0.03676 0.00125 0.03636 0.03449 -0.02155 -0.01428 -0.08364 -0.05500 -0.13282 -0.07677 0.06144 -0.09061 0.02918 -0.00975 0.02739 -0.08600 0.10730 -0.12562 -0.23973 0.09087 -0.04411 -0.04212 0.29493 -1.19473 -0.06135 0.15357 -0.00905 -0.04540 -0.79095 -0.00117 0.00039 0.00767 0.01318 -0.00203 -0.02170 0.00997 0.01954 -0.00413 0.00916 -0.00117 -0.01737 0.00204 -0.00391 0.00011 0.00010 0.00079 -0.00042 0.00077 0.00055 0.00164 0.00143 0.00103 0.00060 0.00127 0.00007 0.00023 -0.00004 0.01458 0.00940 -0.01575 -0.01027 -0.03610 -0.11200 0.02950 0.09855 -0.09657 -0.08217 -0.04659 -0.02011 0.00743 0.01706 0.11774 0.07934 0.06707 0.02796 -0.21615 0.35819 0.17076 0.76908 -0.47404 0.94086 -0.17913 -0.74077 -0.21541 -0.50210 -0.62798 -0.87276 0.33064 0.81336 -0.20965 -0.73833 -0.15710 -0.72134 0.17848 -0.17071 0.02143 0.08427 -0.05392 0.05798 -0.00284 -0.33028 -0.18205 0.73421 0.47064 -1.53204 -0.87618 0.38448 -0.09357 -0.61953 1.82426 0.23521 -0.17809 -0.01889 0.06241 0.71248 -0.08258 0.00723 -0.00959 -0.12679 -0.06518 0.03070 -0.15201 0.00559 -0.00032 -0.04338 0.00548 -0.01311 -0.03199 -0.00209 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74105 1.22735 0.97747 1.00803 1.08919 0.80794 1.79050 1.79701 1.80965 0.21148 0.21067 0.20875 0.60769 0.68756 0.84871 0.26767 0.47323 0.84452 0.74104 1.22736 0.97727 1.00816 1.08484 0.78451 1.79088 1.79724 1.80972 0.21145 0.21070 0.20887 0.61236 0.68943 0.84782 0.29329 0.49368 0.86681 1.15978 0.83039 0.88856 0.77786 0.97654 1.05258 0.89737 0.16907 0.13629 0.31094 1.17423 0.81424 0.71914 0.75580 0.86948 0.86596 0.95799 0.16310 0.09297 0.26537 1.17424 0.81424 0.72009 0.75334 0.86560 0.86732 0.95816 0.15842 0.10070 0.26268 1.17442 0.81407 0.77884 0.54827 0.93723 0.86767 0.81063 0.10719 0.24601 0.27932 0.51031 0.20942 0.51075 0.19490 0.51016 0.21237 0.51067 0.19346 0.51011 0.25785 -4.1843 1.4163 -0.0942 4.4185 -48.5820 -52.5993 -51.3908 4.6556 -0.3856 0.4953 2.2754 -1.7419 -0.5335 4.6556 -0.3856 0.4953 -15.6122 -1.7331 0.2182 -0.1643 11.9851 -0.8866 -0.3826 -0.5640 0.1056 -1.3787 -510.5932 -449.5868 -80.9998 30.8637 -2.4720 -0.5919 3.5810 0.2306 9.4344 -137.6186 -96.8570 -91.9899 -0.9262 -0.1124 -0.8140 0 0 0 0 0 0 0 0 0 0 0 114.16879999999999 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.2/rA:11SSN2CCC3HHHHH/rB:;;s1;s2s4;s1s2s3;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; 0.000000 3.102616 0.000000 2.721448 2.852725 0.000000 1.889851 2.772607 3.996231 0.000000 2.783833 1.891878 4.039387 1.532295 0.000000 1.846628 1.878517 1.286393 2.760103 2.775730 0.000000 2.445220 3.768930 4.899335 1.102515 2.189997 3.703643 0.000000 2.469284 3.050228 4.296818 1.101044 2.191849 3.140835 1.807012 0.000000 3.778050 2.450498 4.970223 2.192184 1.102168 3.725251 2.658592 2.485953 0.000000 3.063112 2.469031 4.317332 2.194962 1.101010 3.146760 2.489930 3.110910 1.808436 0.000000 3.674684 2.963286 1.034456 4.724031 4.496777 1.985316 5.687066 4.977804 5.326311 4.766926 0.000000 2.8608574 2.7274859 1.4554680 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1485 NPrTT= 6925 LenC2= 1428 LenP2D= 4875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 7.32D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -967.597324217331 -967.476040449560 0.121283767770 -967.732391365866 -0.256350916306 -967.747763754943 -0.015372389077 -967.768205309815 -0.020441554872 -967.768398526154 -0.000193216339 -967.768439015712 -0.000040489558 -967.768442968492 -0.000003952780 -967.768443133389 -0.000000164897 -967.768544342423 -0.000101209034 -967.768544449712 -0.000000107289 -967.768544292060 0.000000157652 -967.768544479508 -0.000000187448 -967.768544480454 -0.000000000946 -967.768544480528 -0.000000000075 -967.768544480520 0.000000000008 -967.768544480530 -0.000000000010 -967.768544481 17 9.655081386064e+02 -3.014275764076e+03 7.196717044492e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 939524096 MDV= 932482894 LenX= 932482894 LenY= 932475057 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64624491e+00 5.57206620e-01 -3.70446514e-02 1 2 3 4 5 6 7 8 9 10 11 16 16 7 6 6 6 1 1 1 1 1 0.004021929 -0.050865175 0.011544093 -0.012339225 0.053178257 -0.011497276 0.014572149 -0.010898502 -0.002348238 -0.018690497 0.004138341 -0.010208758 -0.023549754 -0.000534586 0.009905390 0.025809889 -0.001897471 -0.000268817 -0.001908656 -0.003914966 0.003930728 -0.000444064 0.001113884 -0.004987282 -0.002408802 0.003634329 -0.003531556 -0.000178592 -0.001020258 0.005094646 0.015115623 0.007066146 0.002367071 0.053178257 0.015937826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.785713091913 -967.785755074933 -0.000041983021 -967.785752736669 0.000002338264 -967.785755959189 -0.000003222519 -967.785756070086 -0.000000110897 -967.785756093862 -0.000000023776 -967.785756094321 -0.000000000459 -967.785756094409 -0.000000000088 -967.785756094415 -0.000000000006 -967.785756094419 -0.000000000003 -967.785756094 10 9.648122004251e+02 -2.985836989316e+03 7.060408151281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 939524096 MDV= 932482894 LenX= 932482894 LenY= 932475057 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= 3741 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 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 -88.106890 -88.106682 -13.999815 -9.999950 -9.956225 -9.953800 -7.707780 -7.707645 -5.730833 -5.730564 -5.726415 -5.726354 -5.717054 -5.716955 -0.852863 -0.779465 -0.692603 -0.659935 -0.561616 -0.511792 -0.450921 -0.436182 -0.406205 -0.373597 -0.367479 -0.334167 -0.325806 -0.291494 -0.226974 -0.218715 -0.213697 -0.049243 -0.043380 -0.004575 0.014124 0.035036 0.094239 0.097685 0.125682 0.135482 0.164337 0.181307 0.243265 0.253311 0.263912 0.280031 0.283677 0.290595 0.326300 0.354463 0.396510 0.426041 0.472738 0.531669 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13.876144 13.879500 29.686539 29.751163 57.400499 57.408297 57.380456 80.067836 495.078862 495.230576 9.648122004251D+02 PT188.300S 2017-06-16T10:23:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S S N C C C H H H H H 0.391531 0.344560 -0.199385 -0.678271 -0.674787 -0.563648 0.280265 0.294351 0.277470 0.295872 0.232042 0.00000 -9.95380 -7.70778 -7.70765 -5.73083 -5.73056 -5.72641 -5.72635 -5.71705 -5.71695 -0.85286 -0.77946 -0.69260 -0.65993 -0.56162 -0.51179 -0.45092 -0.43618 -0.40620 -0.37360 -0.36748 -0.33417 -0.32581 -0.29149 -0.22697 -0.21871 -0.21370 -0.04924 -0.04338 -0.00458 0.01412 0.03504 0.09424 0.09769 0.12568 0.13548 0.16434 0.18131 0.24327 0.25331 0.26391 0.28003 0.28368 0.29059 0.32630 0.35446 0.39651 0.42604 0.47274 0.53167 0.54582 0.55397 0.55974 0.59128 0.60281 0.62248 0.65549 0.75440 0.79608 0.82538 0.89981 0.90965 0.95823 1.03990 1.06817 1.13184 1.16525 1.35178 5.09315 5.10358 5.11799 5.13021 5.17451 5.19582 7.29630 7.41479 22.39805 22.48045 22.58132 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0.00033 0.01297 -0.01935 0.00885 -0.00846 0.02470 -0.01126 0.05938 -0.04909 -0.01938 -0.11046 -0.03098 -0.03898 0.09396 0.02683 -0.03426 -0.16172 -0.02439 0.14834 0.04046 -0.02365 0.03089 0.03631 -1.20860 0.10259 0.42907 0.41784 1.60884 1.41460 -0.35492 -0.19436 -0.89224 0.27674 0.62962 -0.68215 -0.17442 -0.43636 -0.40873 0.26064 -0.05871 0.07376 -0.03139 -0.19808 0.17155 -0.00711 -0.14069 0.63901 -0.32681 0.10713 0.63808 0.10520 -1.23972 1.04156 -0.02290 -0.79645 -1.60794 -1.67263 -0.98782 0.48828 0.06417 0.04966 0.05782 0.02993 0.28154 -0.00751 0.00390 -0.09464 0.01341 -0.16421 0.09702 0.04336 0.00197 -0.01802 -0.00002 0.00001 0.00014 0.00009 -0.00009 -0.00008 -0.00023 0.00010 0.00015 -0.00007 0.00002 -0.00004 -0.00003 -0.00003 0.09476 -0.05404 -0.01772 -0.07649 -0.05183 0.21777 0.01083 0.09566 -0.08355 0.01879 -0.06279 -0.00946 -0.00352 -0.00386 0.10446 -0.02722 -0.04051 -0.01796 -0.00182 0.02203 -0.00152 0.16290 -0.02422 0.06796 -0.01553 -0.00513 -0.01387 -0.00632 -0.01649 -0.02815 0.00489 -0.03476 -0.00021 -0.03837 -0.02125 -0.09732 -0.01295 -0.14410 -0.04606 0.01830 0.06720 -0.20210 -0.01962 -0.02624 0.08112 0.08315 0.08539 -0.12901 0.21850 -0.04872 0.01338 -0.45217 1.15084 -0.01084 -0.17673 -0.03540 -0.05166 -0.73631 0.00050 -0.00271 0.00747 0.00703 -0.00563 -0.02354 0.00801 -0.02151 -0.00089 0.00641 -0.00062 -0.01630 0.00153 -0.00434 0.00007 0.00011 0.00069 -0.00018 0.00052 0.00047 0.00088 0.00171 0.00076 0.00031 0.00009 0.00071 0.00016 -0.00014 0.01073 -0.00745 -0.01548 -0.01750 -0.04226 0.13537 0.02274 0.09158 -0.08376 0.01574 -0.05284 -0.00744 0.00045 0.00672 0.14542 -0.03133 -0.05461 -0.13046 -0.00313 0.20689 -0.14994 0.83470 -0.49521 0.87704 -0.91892 0.02560 -0.00168 -0.45528 -0.61198 -0.94808 0.21835 -0.30043 -0.32593 -1.00313 -0.22015 -0.48546 -0.17528 -0.43299 0.11342 0.17802 0.00808 -0.18484 0.05691 0.42694 0.14028 0.38090 -0.53530 -1.73306 -1.27067 0.07983 -0.02356 0.74971 -1.37965 0.07917 0.12363 0.01881 0.00474 0.66080 -0.00757 -0.06004 -0.00644 -0.06210 -0.05626 -0.02791 -0.13156 -0.03165 -0.00335 -0.02945 -0.00029 -0.00669 -0.02730 -0.00767 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74110 1.22727 0.97854 1.00773 1.09256 0.83668 1.78959 1.79488 1.80964 0.21201 0.21152 0.20926 0.58939 0.65240 0.84156 0.31877 0.51409 0.88131 0.74109 1.22728 0.97844 1.00784 1.08605 0.82668 1.78976 1.79539 1.80917 0.21212 0.21169 0.20955 0.58967 0.65551 0.83266 0.34534 0.55649 0.89427 1.15974 0.83047 0.88437 0.76321 0.96133 1.07491 0.89988 0.13436 0.18407 0.32352 1.17434 0.81425 0.71963 0.76125 0.83541 0.85786 0.94861 0.17074 0.09628 0.25759 1.17435 0.81424 0.72137 0.75848 0.83832 0.85071 0.94754 0.17194 0.09720 0.25279 1.17471 0.81409 0.77159 0.58639 0.89994 0.81092 0.76788 0.08581 0.24126 0.26407 0.50706 0.22148 0.50800 0.20247 0.50699 0.22248 0.50800 0.20181 0.49579 0.25318 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S S N C C C H H H H H 0.291710 0.230999 -0.215872 -0.635954 -0.626953 -0.416665 0.271460 0.289525 0.270533 0.290189 0.251028 0.00000 -1.31179499e+00 5.12997087e-01 2.43319535e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3342 1.3039 0.0062 3.5801 -45.4546 -53.3182 -51.8415 5.1450 -0.3017 0.4808 4.7502 -3.1134 -1.6368 5.1450 -0.3017 0.4808 -2.6513 -6.9381 2.2442 0.9003 12.9249 0.1385 0.4833 -1.9309 0.8941 -1.3040 -509.3142 -489.1655 -84.3054 42.2980 -0.8273 5.9681 7.1718 0.6877 14.6912 -148.3620 -102.8270 -99.6037 0.6438 -0.1648 1.2289 0 -967.7857561 3.997E-9 2.195E-4 3.5316299,-2.3147441,-1.2168858,3.8251563,-0.2243104,0.3574441 C01 [X(C3H5N1S2)] -1.311795 0.5129971 0.0024332 @ 0.000203430 0.000489562 0.000006647 -0.000115211 -0.000006116 0.000067519 0.000384386 0.000026192 0.000011882 0.000231788 -0.000204361 0.000124638 0.000360637 0.000310332 -0.000137250 -0.000567473 -0.000561724 -0.000161514 -0.000140148 -0.000001311 -0.000047337 -0.000105109 0.000026860 -0.000114497 -0.000133920 -0.000085960 0.000042366 -0.000149723 -0.000025063 0.000130923 0.000031343 0.000031591 0.000076623 114.16879999999999 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.2/rA:11SSN2CCC3HHHHH/rB:;;s1;s2s4;s1s2s3;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000087961 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5NS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.16879999999999 0 1 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.2/rA:11SSN2CCC3HHHHH/rB:;;s1;s2s4;s1s2s3;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24958.inp" -scrdir="/scratch/" chk=000087961-Freq.chk nprocshared=8 mem=31GB #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 000087961 1 2 3 4 5 6 7 8 9 10 11 32 32 14 12 12 12 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000563 0.000217 0.003878 0.001324 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.568014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 347.1982005970 86 188 86 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 114.16879999999999 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.2/rA:11SSN2CCC3HHHHH/rB:;;s1;s2s4;s1s2s3;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; 0.000000 3.102616 0.000000 2.721448 2.852725 0.000000 1.889851 2.772607 3.996232 0.000000 2.783834 1.891878 4.039388 1.532295 0.000000 1.846628 1.878517 1.286393 2.760104 2.775730 0.000000 2.445220 3.768930 4.899336 1.102515 2.189997 3.703644 0.000000 2.469285 3.050227 4.296819 1.101043 2.191849 3.140835 1.807012 0.000000 3.778051 2.450498 4.970223 2.192185 1.102168 3.725252 2.658592 2.485953 0.000000 3.063112 2.469031 4.317332 2.194963 1.101010 3.146760 2.489930 3.110910 1.808436 0.000000 3.674684 2.963286 1.034456 4.724031 4.496777 1.985315 5.687066 4.977804 5.326311 4.766926 0.000000 C3H5NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 114.16879999999999 AuxInfo=1/0/N:4,5,6,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.2/rA:11SSN2CCC3HHHHH/rB:;;s1;s2s4;s1s2s3;s4;s4;s5;s5;s3;/rC:;;;;;;;;;;; 2.8608575 2.7274852 1.4554679 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= 1485 NPrTT= 6925 LenC2= 1428 LenP2D= 4875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 7.32D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -967.629604782678 -967.414908133010 0.214696649668 -967.736064783856 -0.321156650846 -967.755778444647 -0.019713660791 -967.785147453094 -0.029369008447 -967.785539133544 -0.000391680450 -967.785608541486 -0.000069407942 -967.785619994036 -0.000011452550 -967.785620771994 -0.000000777958 -967.785769280274 -0.000148508281 -967.785769217063 0.000000063211 -967.785769150658 0.000000066405 -967.785769388050 -0.000000237392 -967.785769397853 -0.000000009803 -967.785769397979 -0.000000000126 -967.785769397990 -0.000000000011 -967.785769397987 0.000000000003 -967.785769398 17 9.648121323947e+02 -2.985836757412e+03 7.060406550223e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948451. IVT= 42104 IEndB= 42104 NGot= 4160749568 MDV= 4153708054 LenX= 4153708054 LenY= 4153700217 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= 3741 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 4160749368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7912022. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.74D-15 2.78D-09 XBig12= 1.92D+02 7.57D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.74D-15 2.78D-09 XBig12= 6.07D+01 2.05D+00. 33 vectors produced by pass 2 Test12= 4.74D-15 2.78D-09 XBig12= 5.25D-01 1.69D-01. 33 vectors produced by pass 3 Test12= 4.74D-15 2.78D-09 XBig12= 5.95D-04 3.90D-03. 24 vectors produced by pass 4 Test12= 4.74D-15 2.78D-09 XBig12= 6.84D-08 4.41D-05. 5 vectors produced by pass 5 Test12= 4.74D-15 2.78D-09 XBig12= 1.01D-11 4.73D-07. 1 vectors produced by pass 6 Test12= 4.74D-15 2.78D-09 XBig12= 1.15D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 162 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.888 -0.117 76.138 0.052 -2.093 37.396 204.125 -7.427 157.946 0.321 -10.002 57.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT103.700S 2017-06-16T10:24:14.000+02:00 -88.10690 -88.10668 -13.99982 -9.99995 -9.95623 -9.95380 -7.70779 -7.70765 -5.73084 -5.73057 -5.72642 -5.72636 -5.71705 -5.71696 -0.85287 -0.77947 -0.69261 -0.65994 -0.56162 -0.51179 -0.45092 -0.43618 -0.40620 -0.37360 -0.36748 -0.33417 -0.32581 -0.29150 -0.22698 -0.21872 -0.21370 -0.04924 -0.04338 -0.00458 0.01413 0.03503 0.09424 0.09768 0.12568 0.13549 0.16434 0.18131 0.24326 0.25331 0.26391 0.28003 0.28368 0.29060 0.32630 0.35446 0.39651 0.42604 0.47274 0.53167 0.54582 0.55397 0.55974 0.59128 0.60281 0.62249 0.65547 0.75438 0.79606 0.82538 0.89982 0.90965 0.95822 1.03990 1.06818 1.13184 1.16525 1.35178 5.09312 5.10357 5.11796 5.13021 5.17450 5.19581 7.29629 7.41478 22.39805 22.48045 22.58132 31.49122 191.52666 191.66433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S S N C C C H H H H H 0.291675 0.230950 -0.215871 -0.635953 -0.626901 -0.416617 0.271460 0.289521 0.270525 0.290179 0.251031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S S N C C C 0.291675 0.230950 0.035160 -0.074971 -0.066197 -0.416617 0.00000 -1.29563803e+00 5.51784882e-01 2.45395951e-02 9.58883284e+01 -1.17062402e-01 7.61377267e+01 5.19805317e-02 -2.09295051e+00 3.73956321e+01 -9.2962 -0.0040 -0.0033 -0.0027 3.4113 6.0737 96.3837 229.8078 351.4269 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 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 96.3675 229.8071 351.4267 395.3048 432.4802 491.6874 504.8807 622.4872 641.6250 712.5636 748.7061 858.7702 956.2621 1008.4735 1044.1110 1115.2957 1155.6057 1272.8682 1294.9583 1431.2836 1438.6023 1616.4073 3036.3489 3042.3046 3110.6131 3127.2017 3413.0871 5.1615 2.0300 5.5200 15.7944 3.7887 9.7957 7.2580 6.5444 3.6186 3.8227 1.1691 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