Gaussian 09 GINC-KIMIK2022 CBGUSER 000019659 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.1246 -1 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1/rA:12S1O1NC3C3C3C3C3HHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30945.inp" -scrdir="/scratch/" chk=000019659.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 000019659 1 2 3 4 5 6 7 8 9 10 11 12 32 16 14 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 5 6 6 7 7 8 4 3 4 5 6 7 9 8 10 8 11 12 1.6933 1.3841 1.4011 1.3744 1.5086 1.3386 1.0858 1.3406 1.0849 1.4405 1.0835 1.0845 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 2 2 4 1 1 3 3 3 7 4 4 8 5 5 8 6 6 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 3 6 6 7 9 9 8 10 10 8 11 11 7 12 12 120.0848 114.6441 125.2711 126.5536 120.1611 113.2853 120.0597 118.9074 121.033 120.2233 119.1804 120.5963 119.6442 121.5017 118.8541 121.5165 120.6216 117.862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 5 5 2 2 4 4 1 1 3 3 3 3 9 9 4 4 10 10 5 5 11 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 1 6 1 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 12 0.0127 179.991 -179.983 -0.0047 -179.981 0.0091 0.0149 -179.995 179.9646 -0.0217 -0.0153 179.9984 -0.0052 179.9879 -179.9951 -0.002 0.0251 -179.9879 -179.9888 -0.0018 -0.0149 179.9977 179.9918 0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 64 100 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 12 12 12 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= 1830 NPrTT= 9224 LenC2= 1753 LenP2D= 6496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.24D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01092 0.01370 0.01772 0.01855 0.02031 0.02115 0.02315 0.02483 0.02589 0.12377 0.14912 0.16010 0.16071 0.19810 0.22005 0.22938 0.24447 0.25124 0.31102 0.31891 0.35283 0.35417 0.35549 0.35820 0.39232 0.39928 0.47316 0.50272 0.55158 0.60162 RFO step: Lambda=-4.08734074D-06. 1 2 3 0.00090481 0.00000114 0.00000000 0.00000107 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 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 D22 D23 D24 3.30076 2.53577 2.74082 2.63200 2.70949 2.65171 2.06537 2.66302 2.06883 2.68361 2.07091 2.07284 2.11270 2.07007 2.10042 2.11555 2.15729 2.01035 2.14952 1.97268 2.16098 2.16663 2.00921 2.10735 2.06965 2.07709 2.13645 2.06980 2.10083 2.11256 -0.00043 -3.14128 3.14111 0.00026 3.14146 -0.00013 -0.00008 3.14151 -3.14110 0.00055 -0.00027 3.14138 -0.00011 -3.14159 3.14148 0.00000 0.00009 -3.14153 -3.14156 0.00001 0.00010 -3.14147 3.14158 0.00002 -0.00084 0.00044 0.00076 -0.00066 0.00000 -0.00015 -0.00001 -0.00034 -0.00001 0.00011 -0.00004 0.00009 -0.00015 0.00007 0.00008 0.00001 0.00022 -0.00023 0.00004 0.00013 -0.00018 0.00002 0.00005 -0.00008 0.00001 0.00012 -0.00013 0.00007 0.00001 -0.00008 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00057 -0.00111 0.00197 -0.00023 -0.00029 -0.00037 -0.00004 -0.00004 -0.00013 -0.00056 -0.00001 -0.00017 -0.00043 0.00071 -0.00029 -0.00058 0.00067 -0.00009 -0.00005 0.00121 -0.00116 -0.00026 0.00103 -0.00078 0.00030 -0.00076 0.00046 0.00038 -0.00071 0.00033 -0.00012 0.00009 -0.00014 0.00007 -0.00004 -0.00004 -0.00002 -0.00002 0.00014 0.00015 -0.00007 -0.00006 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00220 0.00146 0.00101 -0.00135 0.00062 -0.00014 -0.00002 -0.00065 0.00003 0.00047 -0.00013 0.00031 -0.00051 -0.00001 0.00052 0.00015 0.00071 -0.00086 0.00018 0.00044 -0.00062 0.00028 0.00001 -0.00029 -0.00020 0.00126 -0.00106 0.00007 0.00050 -0.00057 0.00144 -0.00095 0.00156 -0.00084 0.00039 0.00039 0.00028 0.00027 -0.00160 -0.00175 0.00086 0.00070 0.00034 -0.00001 0.00035 0.00000 -0.00028 -0.00021 -0.00012 -0.00005 -0.00034 -0.00041 0.00002 -0.00005 -0.00277 0.00035 0.00299 -0.00158 0.00033 -0.00051 -0.00006 -0.00069 -0.00010 -0.00009 -0.00014 0.00014 -0.00094 0.00070 0.00024 -0.00044 0.00138 -0.00095 0.00013 0.00166 -0.00178 0.00003 0.00104 -0.00107 0.00010 0.00050 -0.00060 0.00046 -0.00022 -0.00024 0.00132 -0.00087 0.00142 -0.00077 0.00035 0.00035 0.00026 0.00025 -0.00146 -0.00160 0.00078 0.00065 0.00031 -0.00001 0.00032 0.00000 -0.00026 -0.00019 -0.00011 -0.00005 -0.00031 -0.00038 0.00002 -0.00005 3.29799 2.53612 2.74380 2.63042 2.70982 2.65120 2.06531 2.66233 2.06873 2.68352 2.07077 2.07299 2.11176 2.07077 2.10066 2.11511 2.15867 2.00940 2.14965 1.97434 2.15920 2.16665 2.01025 2.10628 2.06976 2.07758 2.13584 2.07025 2.10062 2.11232 0.00089 3.14104 -3.14066 -0.00051 -3.14137 0.00021 0.00018 -3.14142 3.14062 -0.00105 0.00052 -3.14116 0.00020 3.14159 -3.14138 0.00000 -0.00017 3.14147 3.14152 -0.00004 -0.00021 3.14134 -3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000840 0.000206 0.003224 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.907578e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 5 6 6 7 7 8 4 3 4 5 6 7 9 8 10 8 11 12 1.7467 1.3419 1.4504 1.3928 1.4338 1.4032 1.0929 1.4092 1.0948 1.4201 1.0959 1.0969 -DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-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 2 2 4 1 1 3 3 3 7 4 4 8 5 5 8 6 6 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 3 6 6 7 9 9 8 10 10 8 11 11 7 12 12 121.0486 118.6062 120.3452 121.2118 123.6035 115.1846 123.1586 113.0262 123.8152 124.1386 115.1194 120.742 118.5824 119.0083 122.4094 118.5905 120.3687 121.0407 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D22 D23 2 2 5 5 2 2 4 4 1 1 3 3 3 3 9 9 4 4 10 10 5 5 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 1 6 1 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 -0.0248 180.0177 -180.0278 0.0147 -180.0077 -0.0076 -0.0048 -180.0046 180.0284 0.0314 -0.0153 -180.0123 -0.006 180.0001 -180.0062 0.0 0.0053 180.0038 180.0021 0.0007 0.0058 180.0073 -180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1/rA:12S1O1NC3C3C3C3C3HHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 3.107643 0.000000 2.766980 1.384113 0.000000 1.693291 2.413091 1.401079 0.000000 4.052431 2.321875 1.374372 2.464910 0.000000 2.776657 3.730476 2.431012 1.508555 2.803472 0.000000 4.546866 3.565837 2.350300 2.853978 1.338627 2.427191 0.000000 4.010375 4.122002 2.740254 2.471631 2.403017 1.340603 1.440504 0.000000 4.890498 2.495419 2.123829 3.423655 1.085816 3.889176 2.114136 3.402861 0.000000 2.934140 4.634378 3.421472 2.246891 3.888303 1.084861 3.416690 2.110603 4.974030 0.000000 5.629962 4.438592 3.345284 3.937317 2.116985 3.387266 1.083497 2.180693 2.464562 4.284550 0.000000 4.886651 5.203855 3.823587 3.469573 3.363430 2.110530 2.170541 1.084461 4.274154 2.445169 2.470213 0.000000 2.9774053 1.6053325 1.0429847 -9.75718 -9.75693 -9.75450 -7.44298 -5.46678 -5.45901 -5.45371 -0.79389 -0.63802 -0.56343 -0.55101 -0.46963 -0.42412 -0.37518 -0.31626 -0.29068 -0.25923 -0.23377 -0.22855 -0.19928 -0.16600 -0.13614 -0.13521 -0.10431 -0.02745 -0.00385 0.01415 0.02203 0.10425 0.11928 0.22537 0.23198 0.24823 0.26396 0.27762 0.28949 0.29557 0.33067 0.36211 0.38886 0.40467 0.40570 0.43925 0.45935 0.47305 0.48977 0.49149 0.49414 0.53105 0.54819 0.55526 0.55805 0.57348 0.60342 0.66140 0.69763 0.72468 0.73490 0.75916 0.76258 0.78852 0.80087 0.81548 0.84776 0.89605 0.98729 1.02212 1.03814 1.04747 1.08335 1.09148 1.11305 1.16325 1.24816 1.29718 1.43251 1.49462 1.60304 1.78832 5.33030 5.36052 5.40300 7.59907 22.47626 22.65007 22.69196 22.80553 22.89382 31.60450 41.71094 191.83912 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 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 -87.84016 -18.54156 -13.93185 -9.79494 -9.78309 -9.75718 -9.75693 -9.75450 -7.44298 -5.46678 -5.45901 -5.45371 -0.79389 -0.63802 -0.56343 -0.55101 -0.46963 -0.42412 -0.37518 -0.31626 -0.29068 -0.25923 -0.23377 -0.22855 -0.19928 -0.16600 -0.13614 -0.13521 -0.10431 -0.02745 -0.00385 0.01415 0.02203 0.10425 0.11928 0.22537 0.23198 0.24823 0.26396 0.27762 0.28949 0.29557 0.33067 0.36211 0.38886 0.40467 0.40570 0.43925 0.45935 0.47305 0.48977 0.49149 0.49414 0.53105 0.54819 0.55526 0.55805 0.57348 0.60342 0.66140 0.69763 0.72468 0.73490 0.75916 0.76258 0.78852 0.80087 0.81548 0.84776 0.89605 0.98729 1.02212 1.03814 1.04747 1.08335 1.09148 1.11305 1.16325 1.24816 1.29718 1.43251 1.49462 1.60304 1.78832 5.33030 5.36052 5.40300 7.59907 22.47626 22.65007 22.69196 22.80553 22.89382 31.60450 41.71094 191.83912 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00154 0.00000 -0.00014 0.00121 -0.00176 0.01019 -0.00095 0.01917 -0.00920 0.01637 -0.00500 -0.00455 -0.00649 0.00000 -0.00572 0.00745 -0.00563 0.01225 0.00001 0.00000 0.00000 0.00052 0.00097 0.00000 0.00000 0.00000 0.00633 0.00000 0.00296 0.00109 -0.00873 -0.00138 0.00429 0.00262 -0.00171 0.01061 0.00018 0.00000 -0.00168 0.00000 -0.00190 0.00107 -0.00001 -0.00128 -0.00630 0.00000 0.00002 0.00441 0.00087 -0.00626 -0.01575 0.00204 -0.00004 0.00008 -0.00136 0.00000 -0.00294 0.00000 0.00017 -0.00849 0.00001 0.01002 -0.00156 0.01063 0.00432 0.01136 0.00214 0.01146 -0.00387 -0.00699 0.00039 0.00542 0.00158 0.00180 -0.00003 0.00000 -0.00054 -0.00405 0.10871 -0.00122 0.00017 -0.00036 0.00009 -0.00015 -0.00034 -0.00013 -1.52048 0.67074 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.32339 0.00440 0.00000 -0.00041 0.00357 -0.00522 0.03044 -0.00281 0.05744 -0.02761 0.04915 -0.01500 -0.01367 -0.01958 0.00001 -0.01720 0.02246 -0.01705 0.03707 0.00004 0.00000 0.00000 0.00155 0.00290 0.00000 0.00000 0.00000 0.01951 0.00000 0.00893 0.00355 -0.02669 -0.00460 0.01276 0.00772 -0.00524 0.03228 0.00066 -0.00001 -0.00446 -0.00001 -0.00591 0.00293 -0.00002 -0.00378 -0.01773 0.00000 0.00005 0.01303 0.00191 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0.00101 0.00407 0.00006 0.00024 -0.00087 -0.00135 -0.00088 0.00224 0.00058 0.00155 0.00087 -0.00108 0.00000 0.00023 -0.00031 -0.00331 0.00008 -0.00080 0.02293 -0.00189 0.02809 0.07527 0.02068 0.01085 -0.00001 0.17567 0.02479 0.11552 0.09701 0.00015 0.00001 0.00003 -0.00707 0.05890 0.00012 0.00008 -0.00006 0.66059 0.00083 -0.60542 -0.24763 0.02476 -0.19700 -0.92185 -0.38098 0.64554 -0.56273 -0.73875 0.00252 -0.53322 -0.00156 -0.80212 -1.81004 0.00530 -2.09963 -0.79977 -0.00265 0.00411 1.43853 1.62228 -1.10372 1.07821 0.79560 -2.42445 0.08393 -1.47938 -0.00510 -0.51697 -0.00148 1.73791 0.32506 -0.00110 0.44096 -0.71376 0.12174 0.21426 -0.17837 0.28765 -1.11693 0.25187 -2.13797 2.33020 -1.10587 3.19871 -1.58095 -0.30187 -0.00008 0.01630 0.13260 -0.05129 -0.07322 0.02684 0.11417 -0.02559 0.05701 0.05178 -0.01905 -0.01215 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74096 1.22749 0.97601 1.01104 1.04060 0.85250 1.79266 1.80548 1.79983 0.21318 0.21134 0.21287 0.60893 0.77116 0.68749 0.45410 0.89754 0.87072 1.13275 0.85904 0.97193 0.96565 1.07744 1.02463 1.17600 0.38058 0.35984 0.49980 1.15940 0.83081 0.86013 0.66438 0.97499 0.98122 1.05266 0.03792 0.03318 0.35857 1.17447 0.81417 0.75588 0.60877 0.93936 0.80842 0.79460 0.06792 0.07901 0.27059 1.17428 0.81417 0.76054 0.41002 0.85231 0.95972 0.82790 0.06068 0.17634 0.22333 1.17442 0.81410 0.75452 0.50695 0.90753 0.92527 0.77318 -0.08132 0.21990 0.25361 1.17429 0.81424 0.74595 0.46908 0.92949 0.91183 0.82035 0.13940 -0.04236 0.29395 1.17434 0.81421 0.75209 0.44207 0.93912 0.90774 0.79782 0.07024 0.05179 0.28671 0.51609 0.23017 0.51968 0.24163 0.52293 0.28150 0.52505 0.27517 8.1709 -0.3623 0.0004 8.1789 -75.4006 -65.0694 -59.0004 0.3282 -0.0019 0.0002 -8.9105 1.4208 7.4897 0.3282 -0.0019 0.0002 92.8069 23.3130 0.0055 40.9905 16.7475 0.0000 13.3249 12.0585 0.0036 0.0001 -991.2542 -557.5965 -67.4869 -82.1091 -0.0180 -57.9891 -0.0061 -0.0082 -0.0052 -273.6137 -177.3954 -109.0832 0.0008 -0.0052 -23.0164 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1/rA:12S1O1NC3C3C3C3C3HHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 3.066989 0.000000 2.789283 1.341872 0.000000 1.746686 2.431421 1.450378 0.000000 4.077507 2.351626 1.392792 2.466695 0.000000 2.806916 3.683105 2.435002 1.433800 2.765814 0.000000 4.640679 3.659392 2.459036 2.894065 1.403224 2.432677 0.000000 4.129787 4.186276 2.845588 2.511867 2.427438 1.409208 1.420103 0.000000 4.868513 2.468783 2.079726 3.408007 1.092946 3.855359 2.206936 3.447498 0.000000 2.902488 4.559023 3.411180 2.141732 3.860093 1.094779 3.435246 2.182122 4.948496 0.000000 5.735442 4.510627 3.432768 3.989107 2.159032 3.445120 1.095878 2.210394 2.543394 4.371845 0.000000 4.986609 5.283176 3.942407 3.494896 3.431862 2.179913 2.196895 1.096902 4.380530 2.523388 2.573112 0.000000 2.9997653 1.5433804 1.0190690 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= 94 94 94 95 95 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1830 NPrTT= 9224 LenC2= 1751 LenP2D= 6475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.59D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -720.273815916205 -720.141483838366 0.132332077839 -720.101932429591 0.039551408775 -719.987129536610 0.114802892981 -719.987117483569 0.000012053041 -719.466981222367 0.520136261202 -719.925954180823 -0.458972958456 -719.970153561552 -0.044199380729 -720.447327199317 -0.477173637765 -720.439905964026 0.007421235291 -720.456969994984 -0.017064030958 -720.466227812694 -0.009257817710 -720.466443870240 -0.000216057546 -720.466489263159 -0.000045392919 -720.466495581581 -0.000006318422 -720.466495964732 -0.000000383151 -720.466496060818 -0.000000096086 -720.466496071812 -0.000000010994 -720.466496072187 -0.000000000375 -720.466496072203 -0.000000000016 -720.466496072207 -0.000000000004 -720.466496072 21 7.183237790052e+02 -2.505664616262e+03 6.700840434345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 939524096 MDV= 928635227 LenX= 928635227 LenY= 928625570 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21468447e+00 -1.42533754e-01 1.51254479e-04 1 2 3 4 5 6 7 8 9 10 11 12 16 8 7 6 6 6 6 6 1 1 1 1 -0.027654056 -0.003146127 0.000005139 0.003709544 -0.009499378 0.000004964 -0.036425211 0.041433891 0.000001767 0.050042063 -0.040337397 -0.000008176 -0.015890059 0.016446307 0.000003299 -0.066065522 0.018410682 0.000001331 0.041204034 -0.045182688 -0.000019395 0.054255899 0.023621556 0.000010654 -0.010122834 0.004515833 0.000001759 -0.008241298 -0.004505133 -0.000001396 0.007333719 0.004844734 0.000001173 0.007853721 -0.006602282 -0.000001120 0.066065522 0.024103156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.483598418477 -720.483625951989 -0.000027533512 -720.483609852927 0.000016099062 -720.483631861505 -0.000022008578 -720.483633949678 -0.000002088173 -720.483634236039 -0.000000286362 -720.483634260218 -0.000000024179 -720.483634261656 -0.000000001438 -720.483634262025 -0.000000000369 -720.483634262043 -0.000000000018 -720.483634262045 -0.000000000001 -720.483634262 11 7.179564648655e+02 -2.497277122522e+03 6.660387751632e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 939524096 MDV= 928635227 LenX= 928635227 LenY= 928625570 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= 4656 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 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 -87.838838 -18.561306 -13.945112 -9.795327 -9.786503 -9.766546 -9.765375 -9.755191 -7.440178 -5.464451 -5.455994 -5.451200 -0.813873 -0.640368 -0.553983 -0.549846 -0.454551 -0.420327 -0.377814 -0.307097 -0.290590 -0.258423 -0.234676 -0.229837 -0.206584 -0.172548 -0.137691 -0.134384 -0.100133 -0.027557 -0.019884 0.013943 0.014502 0.095745 0.115758 0.223497 0.224712 0.244866 0.259731 0.272282 0.284262 0.297685 0.327235 0.352123 0.386142 0.394236 0.409579 0.429470 0.464264 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0.00000 0.15081 -0.05482 0.14707 -0.00001 0.06257 0.00001 0.00000 0.00511 0.04224 -0.00029 0.00001 0.00000 0.75199 -0.00734 -0.43873 -0.15950 0.30173 0.23302 -0.88887 -0.22597 0.62579 -0.66530 -0.61296 0.00002 0.25939 -0.00081 -2.07417 -0.00391 1.67256 1.61493 -0.11179 0.55861 0.00006 0.00015 -1.69811 -0.32632 0.20722 -0.71547 0.28120 -2.18574 -2.59483 0.63056 -0.00088 -0.53019 0.04243 0.87162 0.00046 0.22875 -0.72067 0.20701 0.33587 0.50603 -0.34214 0.75246 -0.50081 -2.04650 2.57006 -0.47452 3.09449 -1.62596 -0.08927 0.00002 0.02854 0.11950 -0.03805 -0.06507 -0.00958 -0.09883 0.00828 -0.07851 0.04414 0.00028 -0.00955 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74098 1.22747 0.97633 1.01107 1.03993 0.86454 1.79034 1.80605 1.80041 0.21366 0.21147 0.21299 0.57758 0.77522 0.69160 0.44475 0.93579 0.89789 1.13272 0.85903 0.97298 0.95877 1.07055 1.07192 1.15162 0.35791 0.36481 0.46843 1.15946 0.83078 0.86442 0.66567 0.97081 0.98039 1.03292 0.04211 0.06253 0.35610 1.17455 0.81410 0.75468 0.61862 0.93937 0.78978 0.78638 0.05405 0.08071 0.27309 1.17436 0.81425 0.75986 0.44183 0.82829 0.93965 0.83218 0.06158 0.17176 0.24969 1.17440 0.81417 0.75325 0.49693 0.89777 0.92733 0.78314 -0.10747 0.21653 0.26370 1.17434 0.81430 0.74587 0.48762 0.90955 0.90673 0.81445 0.13972 -0.05125 0.30011 1.17439 0.81427 0.75047 0.46987 0.91588 0.90570 0.79141 0.08405 0.04527 0.29389 0.51381 0.24773 0.51477 0.25625 0.51707 0.29124 0.51845 0.28353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N C C C C C H H H H -0.218061 -0.408726 0.034815 -0.285333 -0.273455 -0.219748 -0.241435 -0.245193 0.238454 0.228977 0.191694 0.198011 -1.00000 3.15961302e+00 5.56093365e-02 -2.87329939e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0309 0.1413 -0.0007 8.0322 -76.4530 -64.6329 -59.5337 -0.6333 0.0025 -0.0002 -9.5798 2.2403 7.3395 -0.6333 0.0025 -0.0002 94.8146 25.7838 -0.0065 40.1610 17.8265 -0.0045 13.1204 12.5154 -0.0036 -0.0003 -1035.8981 -550.0183 -68.8885 -84.5776 0.0517 -61.5413 0.0109 0.0526 0.0117 -280.5124 -186.3112 -108.3976 0.0017 0.0203 -23.4723 0 -720.4836343 8.555E-9 4.475E-4 -7.1223729,1.6656156,5.4567573,-0.470858,0.0018936,-0.0001353 C01 [X(C5H4N1O1S1)] 2.5710033 -0.1882882 -0.0001895 @ 0.000768958 0.000346961 -0.000021532 -0.000361926 0.000254799 -0.000002523 0.001351657 0.000630070 -0.000010042 -0.001201449 -0.001144786 0.000062612 -0.000744956 -0.000335833 -0.000010720 0.000339201 0.000251824 -0.000020981 -0.000020480 0.000417457 0.000006402 -0.000441391 -0.000205816 -0.000005078 0.000163755 -0.000025598 0.000000995 0.000046187 -0.000005117 0.000000628 0.000018431 -0.000145512 0.000000084 0.000082012 -0.000038450 0.000000156 122.1246 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1/rA:12S1O1NC3C3C3C3C3HHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000019659 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C5H4NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.1246 -1 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1/rA:12S1O1NC3C3C3C3C3HHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31289.inp" -scrdir="/scratch/" chk=000019659-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 000019659 1 2 3 4 5 6 7 8 9 10 11 12 32 16 14 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 (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| 0.001349 0.000446 0.002552 0.001062 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.753886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 392.7982843083 96 220 96 33 33 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1/rA:12S1O1NC3C3C3C3C3HHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 3.066988 0.000000 2.789282 1.341872 0.000000 1.746685 2.431421 1.450378 0.000000 4.077506 2.351626 1.392791 2.466695 0.000000 2.806916 3.683105 2.435002 1.433801 2.765813 0.000000 4.640678 3.659392 2.459036 2.894065 1.403224 2.432677 0.000000 4.129787 4.186276 2.845588 2.511867 2.427439 1.409208 1.420103 0.000000 4.868512 2.468784 2.079726 3.408007 1.092946 3.855359 2.206936 3.447498 0.000000 2.902487 4.559022 3.411180 2.141732 3.860093 1.094778 3.435245 2.182122 4.948495 0.000000 5.735441 4.510627 3.432768 3.989107 2.159032 3.445120 1.095878 2.210394 2.543394 4.371845 0.000000 4.986608 5.283176 3.942407 3.494896 3.431862 2.179913 2.196895 1.096901 4.380530 2.523389 2.573111 0.000000 C5H4NOS(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1/rA:12S1O1NC3C3C3C3C3HHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 2.9997656 1.5433809 1.0190693 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= 1830 NPrTT= 9224 LenC2= 1751 LenP2D= 6475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.59D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 95 95 95 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -720.298921474353 -720.325202766173 -0.026281291820 -720.296856332501 0.028346433672 -719.949388183083 0.347468149418 -719.949349764150 0.000038418933 -719.392298445097 0.557051319053 -719.891321852258 -0.499023407161 -719.996486689549 -0.105164837291 -720.464257187573 -0.467770498024 -720.458399827838 0.005857359735 -720.477477849822 -0.019078021984 -720.483229146062 -0.005751296239 -720.483586981433 -0.000357835371 -720.483613587470 -0.000026606037 -720.483617774929 -0.000004187458 -720.483619231790 -0.000001456861 -720.483619387831 -0.000000156041 -720.483619404085 -0.000000016254 -720.483619404191 -0.000000000106 -720.483619404201 -0.000000000010 -720.483619404205 -0.000000000005 -720.483619404 21 7.179565658399e+02 -2.497277635700e+03 6.660391661476e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808380. IVT= 47530 IEndB= 47530 NGot= 939524096 MDV= 928635071 LenX= 928635071 LenY= 928625414 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= 4656 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11786332. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 6.75D+02 1.96D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 2.90D+02 4.35D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 2.32D+00 2.55D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 3.40D-03 1.11D-02. 32 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 1.31D-06 2.19D-04. 9 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 6.95D-11 1.17D-06. 2 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 5.29D-15 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 187 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.261 2.826 94.887 -0.015 0.000 32.101 377.031 37.695 264.696 -0.052 -0.005 44.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT205.300S 2017-04-27T08:53:28.000+02:00 -87.83883 -18.56130 -13.94511 -9.79532 -9.78650 -9.76655 -9.76537 -9.75518 -7.44017 -5.46444 -5.45599 -5.45119 -0.81387 -0.64037 -0.55398 -0.54984 -0.45455 -0.42032 -0.37781 -0.30710 -0.29059 -0.25842 -0.23467 -0.22983 -0.20658 -0.17254 -0.13768 -0.13438 -0.10013 -0.02755 -0.01988 0.01395 0.01451 0.09575 0.11576 0.22351 0.22472 0.24487 0.25973 0.27229 0.28427 0.29769 0.32725 0.35214 0.38617 0.39423 0.40970 0.42947 0.46429 0.47910 0.48599 0.48780 0.50726 0.52390 0.53644 0.54322 0.55938 0.57515 0.59643 0.65161 0.68828 0.71698 0.72845 0.74203 0.75607 0.76341 0.78768 0.78785 0.84400 0.88948 0.96920 1.01477 1.02912 1.04462 1.06365 1.09300 1.11819 1.15777 1.24131 1.29485 1.40330 1.47987 1.58563 1.79987 5.33338 5.36259 5.39547 7.58358 22.47022 22.63348 22.70384 22.78407 22.86937 31.58296 41.70771 191.81770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N C C C C C H H H H -0.218150 -0.408741 0.034664 -0.285094 -0.273262 -0.219768 -0.241576 -0.245188 0.238436 0.228953 0.191725 0.198002 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O N C C C C C -0.218150 -0.408741 0.034664 -0.285094 -0.034826 0.009184 -0.049851 -0.047186 -1.00000 -2.45722154e+00 -7.79461379e-01 1.89613485e-04 1.39261187e+02 2.82615847e+00 9.48866835e+01 -1.54621947e-02 -2.93325000e-06 3.21009606e+01 -10.4797 0.0020 0.0030 0.0036 4.6307 7.6812 117.6778 249.7630 252.5106 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 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 117.6723 249.7624 252.5106 388.7961 437.5637 507.9823 535.7932 563.8624 657.8997 669.3766 709.8707 788.0223 808.8483 859.0041 908.8882 1008.6318 1044.2222 1090.0727 1130.6124 1203.0199 1223.5506 1257.1729 1372.7588 1439.8780 1516.5976 1564.2405 3107.6261 3132.7524 3153.2177 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