Gaussian 09 GINC-KIMIK2025 CBGUSER 000117926 EM64L-G09RevD.01 3-Oct-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 112.1066 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1/rA:11SO1O1C3C3C3C3HHHH/rB:s1;s1;s1;s1;s4;s5s6;s4;s5;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10126.inp" -scrdir="/scratch/" chk=000117926.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 000117926 1 2 3 4 5 6 7 8 9 10 11 32 16 16 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 4 4 5 5 6 6 7 2 3 4 5 6 8 7 9 7 10 11 1.4436 1.4436 1.7693 1.7693 1.3358 1.0782 1.3358 1.0782 1.4934 1.0843 1.0843 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 2 3 3 4 1 1 6 1 1 7 4 4 7 5 5 6 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 3 4 5 4 5 5 6 8 8 7 9 9 7 10 10 6 11 11 119.5551 110.2755 110.2738 110.2722 110.2742 92.9937 109.8172 122.4226 127.7603 109.8172 122.4225 127.7603 113.686 126.5955 119.7186 113.686 126.5955 119.7186 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 3 3 5 5 2 2 3 3 4 4 1 1 8 8 1 1 9 9 4 4 10 10 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 6 11 6 11 5 11 5 11 112.9146 -67.0906 -112.8972 67.0977 0.0086 -179.9966 -112.9113 67.0897 112.9002 -67.0988 -0.0038 179.9972 -0.0109 179.9946 179.9946 0.0001 -0.0015 -179.9944 179.9974 0.0045 0.0084 -179.9981 -179.9966 -0.0032 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 63 100 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= 7418 LenC2= 1458 LenP2D= 5439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.83D-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 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01103 0.01364 0.01828 0.01862 0.02004 0.02328 0.09615 0.10374 0.11006 0.11143 0.12633 0.14706 0.16000 0.16000 0.17472 0.22000 0.24216 0.28132 0.33643 0.35483 0.35620 0.36209 0.37375 0.40674 0.54085 0.63980 0.98860 RFO step: Lambda=-5.89204591D-06. 1 2 3 0.00142053 0.00000147 0.00000000 0.00000210 0.00000166 0.00000166 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 D22 D23 D24 3.08465 3.08465 3.62688 3.62688 2.55739 2.05722 2.55739 2.05722 2.81902 2.06797 2.06797 2.08770 1.93590 1.93590 1.93591 1.93591 1.56264 1.89623 2.05478 2.33218 1.89623 2.05478 2.33218 2.03484 2.14829 2.10005 2.03484 2.14829 2.10005 1.95974 -1.18192 -1.95958 1.18195 0.00009 -3.14157 -1.95963 1.18194 1.95970 -1.18192 0.00003 -3.14159 -0.00018 3.14158 3.14149 0.00006 -0.00014 -3.14156 3.14149 0.00006 0.00022 -3.14153 -3.14153 -0.00009 0.00067 0.00067 -0.00034 -0.00034 0.00070 0.00028 0.00070 0.00028 0.00059 0.00010 0.00010 -0.00009 0.00001 0.00001 0.00001 0.00001 0.00008 0.00029 -0.00003 -0.00025 0.00029 -0.00003 -0.00025 -0.00033 -0.00004 0.00036 -0.00033 -0.00004 0.00036 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00238 0.00238 -0.00269 -0.00269 0.00141 0.00068 0.00141 0.00068 0.00214 0.00021 0.00021 0.00003 -0.00008 -0.00008 -0.00005 -0.00006 0.00031 0.00125 -0.00152 0.00026 0.00125 -0.00152 0.00026 -0.00141 0.00006 0.00135 -0.00141 0.00006 0.00135 0.00031 0.00010 0.00023 0.00002 0.00028 0.00008 0.00001 -0.00002 0.00009 0.00006 0.00003 0.00000 -0.00052 -0.00007 -0.00028 0.00018 -0.00032 0.00010 -0.00028 0.00014 0.00060 0.00019 0.00015 -0.00026 -0.00005 -0.00006 -0.00169 -0.00169 -0.00014 0.00000 -0.00014 0.00000 0.00005 -0.00005 -0.00005 -0.00058 0.00016 0.00015 0.00010 0.00011 0.00030 0.00018 0.00127 -0.00145 0.00018 0.00127 -0.00145 -0.00033 -0.00043 0.00077 -0.00033 -0.00043 0.00077 -0.00023 0.00017 -0.00080 -0.00040 -0.00053 -0.00014 -0.00045 -0.00033 0.00012 0.00024 -0.00014 -0.00002 0.00107 0.00011 0.00059 -0.00038 0.00075 -0.00017 0.00061 -0.00032 -0.00129 -0.00039 -0.00036 0.00054 0.00233 0.00232 -0.00438 -0.00438 0.00128 0.00068 0.00128 0.00068 0.00220 0.00016 0.00016 -0.00054 0.00007 0.00007 0.00005 0.00006 0.00060 0.00143 -0.00025 -0.00118 0.00143 -0.00025 -0.00118 -0.00174 -0.00037 0.00211 -0.00174 -0.00037 0.00211 0.00008 0.00027 -0.00057 -0.00038 -0.00025 -0.00006 -0.00044 -0.00036 0.00021 0.00029 -0.00011 -0.00002 0.00055 0.00004 0.00031 -0.00019 0.00043 -0.00007 0.00032 -0.00018 -0.00069 -0.00020 -0.00020 0.00029 3.08697 3.08697 3.62250 3.62250 2.55867 2.05790 2.55867 2.05790 2.82121 2.06814 2.06814 2.08716 1.93597 1.93597 1.93596 1.93596 1.56324 1.89767 2.05453 2.33099 1.89767 2.05453 2.33099 2.03310 2.14792 2.10217 2.03310 2.14792 2.10217 1.95982 -1.18164 -1.96015 1.18157 -0.00017 3.14155 -1.96007 1.18158 1.95990 -1.18163 -0.00008 3.14158 0.00037 -3.14157 -3.14138 -0.00013 0.00029 3.14155 -3.14137 -0.00012 -0.00047 3.14146 3.14146 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000701 0.000255 0.004947 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.989633e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 4 4 5 5 6 6 7 2 3 4 5 6 8 7 9 7 10 11 1.6323 1.6323 1.9193 1.9193 1.3533 1.0886 1.3533 1.0886 1.4918 1.0943 1.0943 -DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 6 1 1 7 4 4 7 5 5 6 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 3 4 5 4 5 5 6 8 8 7 9 9 7 10 10 6 11 11 119.6165 110.9188 110.9188 110.9192 110.9192 89.5327 108.646 117.7301 133.6239 108.646 117.7301 133.6238 116.5876 123.0882 120.3242 116.5876 123.0882 120.3242 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004 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 3 3 5 5 2 2 3 3 4 4 1 1 8 8 1 1 9 9 4 4 10 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 6 11 6 11 5 11 5 112.285 -67.7189 -112.2757 67.7205 0.0049 180.0011 -112.2783 67.7202 112.2824 -67.7191 0.0018 180.0003 -0.0103 -180.001 -180.0056 0.0037 -0.0078 180.0016 -180.006 0.0034 0.0128 180.0037 180.0038 -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|-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 0 112.1066 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1/rA:11SO1O1C3C3C3C3HHHH/rB:s1;s1;s1;s1;s4;s5s6;s4;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 1.443585 0.000000 1.443594 2.494747 0.000000 1.769296 2.642828 2.642782 0.000000 1.769296 2.642800 2.642814 2.566669 0.000000 2.552913 3.485655 3.485480 1.335827 2.370126 0.000000 2.552913 3.485605 3.485531 2.370128 1.335825 1.493403 0.000000 2.517668 3.132353 3.132342 1.078229 3.622034 2.170485 3.415825 0.000000 2.517668 3.132315 3.132386 3.622034 1.078229 3.415824 2.170483 4.658392 0.000000 3.618484 4.482716 4.482491 2.164956 3.358475 1.084271 2.238606 2.642552 4.352914 0.000000 3.618483 4.482664 4.482545 3.358476 2.164954 2.238605 1.084271 4.352914 2.642550 2.568436 0.000000 4.3216213 2.2575283 2.0947719 -9.94965 -9.94963 -7.93162 -5.95139 -5.94848 -5.94641 -1.09955 -0.97573 -0.84662 -0.72412 -0.68245 -0.57579 -0.55065 -0.50255 -0.44975 -0.43686 -0.42527 -0.41688 -0.38861 -0.35041 -0.29054 -0.28139 -0.26273 -0.26091 -0.24747 -0.13022 -0.01486 0.01541 0.02268 0.02342 0.09544 0.10508 0.12106 0.13102 0.13438 0.20491 0.22275 0.24541 0.25315 0.28768 0.29486 0.30859 0.33094 0.33187 0.37586 0.38236 0.39537 0.40337 0.48136 0.53250 0.55810 0.58928 0.60259 0.60627 0.64672 0.68042 0.69245 0.75850 0.76599 0.77078 0.80792 0.88298 0.89255 0.95444 1.07475 1.13760 1.23015 1.32676 1.41696 1.54298 5.09710 5.10567 5.11555 7.30690 22.27871 22.42543 22.60068 22.66636 41.48312 41.50483 191.56233 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32710 -18.75758 -18.75758 -9.96276 -9.96263 -9.94965 -9.94963 -7.93162 -5.95139 -5.94848 -5.94641 -1.09955 -0.97573 -0.84662 -0.72412 -0.68245 -0.57579 -0.55065 -0.50255 -0.44975 -0.43686 -0.42527 -0.41688 -0.38861 -0.35041 -0.29054 -0.28139 -0.26273 -0.26091 -0.24747 -0.13022 -0.01486 0.01541 0.02268 0.02342 0.09544 0.10508 0.12106 0.13102 0.13438 0.20491 0.22275 0.24541 0.25315 0.28768 0.29486 0.30859 0.33094 0.33187 0.37586 0.38236 0.39537 0.40337 0.48136 0.53250 0.55810 0.58928 0.60259 0.60627 0.64672 0.68042 0.69245 0.75850 0.76599 0.77078 0.80792 0.88298 0.89255 0.95444 1.07475 1.13760 1.23015 1.32676 1.41696 1.54298 5.09710 5.10567 5.11555 7.30690 22.27871 22.42543 22.60068 22.66636 41.48312 41.50483 191.56233 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00000 0.00032 0.00000 0.02509 0.00000 0.00576 0.00000 0.01451 0.00000 0.01034 -0.01101 0.00000 0.00774 0.00000 0.00000 -0.00332 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.01996 0.00001 0.01016 0.00000 -0.00051 -0.01129 0.00000 0.00000 0.00000 -0.00067 0.00000 0.00000 -0.00425 0.00000 0.00165 0.00000 0.00000 0.00001 0.00507 -0.01336 0.00000 -0.01000 0.00000 0.00000 -0.00099 0.00012 0.00000 0.00000 0.00000 0.00000 0.01056 0.00001 0.00000 0.00000 0.00842 0.00000 -0.01526 0.00673 0.00000 -0.00620 0.00000 0.00000 -0.00657 0.00531 0.00000 0.00000 0.10843 -0.00109 0.00000 -0.00040 0.00000 0.00000 -0.00169 -1.52104 0.67073 0.00000 0.00004 0.00002 0.00000 0.00000 0.00002 -0.32342 0.00000 0.00094 0.00000 0.07483 0.00000 0.01728 0.00000 0.04357 0.00000 0.03108 -0.03308 0.00000 0.02313 0.00000 0.00000 -0.01008 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00000 0.00001 0.06092 0.00002 0.03074 0.00000 -0.00107 -0.03418 0.00000 0.00001 0.00000 -0.00169 0.00000 0.00000 -0.01213 0.00000 0.00499 0.00000 0.00000 0.00002 0.01401 -0.03896 0.00000 -0.02942 0.00000 0.00000 -0.00344 -0.00026 0.00000 0.00000 0.00000 0.00000 0.02981 0.00002 0.00000 0.00000 0.02353 0.00000 -0.04316 0.01931 0.00000 -0.01796 0.00000 0.00000 -0.02136 0.02065 0.00000 0.00001 0.44289 -0.00333 0.00000 -0.00112 0.00000 0.00000 -0.00271 1.82756 0.01370 -0.00003 -0.00030 -0.00015 0.00000 0.00000 -0.00022 0.54045 0.00000 -0.00192 0.00000 -0.16466 0.00000 -0.03913 0.00000 -0.09899 0.00000 -0.07081 0.07530 0.00000 -0.05142 0.00000 0.00000 0.02398 0.00000 0.00000 0.00318 0.00000 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0.00048 -0.80327 -0.00047 0.02318 -0.34875 0.16515 0.67581 -0.27966 2.31349 -2.09079 2.18594 -3.16619 -0.00136 0.06045 0.16645 -0.04218 0.00014 -0.03488 -0.12020 -0.07462 -0.00473 -0.04698 0.00003 -0.00473 -0.00442 -0.00001 0.00000 0.00001 -0.00044 0.00003 -0.00030 -0.00037 -0.00015 0.00000 0.00000 -0.00002 0.00152 0.00000 0.03798 -0.04851 -0.08157 -0.10371 0.02183 -0.13627 0.09912 -0.05749 0.17321 0.00000 -0.11633 0.00000 0.00000 0.04757 0.00000 -0.06429 0.00000 0.00001 0.00001 -0.06232 -0.05544 -0.04091 0.05064 0.09913 0.03127 0.03574 -0.00001 -0.06410 0.02933 0.00003 -0.07328 -0.12209 0.00000 -0.04755 0.00027 0.13848 0.00009 -0.03907 -0.21256 0.01084 0.06565 -0.04754 -0.00003 -0.06652 0.03381 0.04341 0.00000 0.07064 -0.00004 -0.01842 0.00000 -0.10251 -0.02922 -0.11341 0.21645 -0.08253 -0.85404 -0.62382 -0.62445 -0.94610 -0.00028 0.00064 0.00446 0.00066 0.00001 0.01009 0.03129 -0.01445 -0.00306 -0.00755 0.00000 -0.00065 0.00205 0.00002 0.00000 0.00001 0.00180 0.00012 0.00167 0.00184 0.00049 0.00000 -0.00173 -0.00036 -0.00347 0.00000 -0.01029 0.02928 -0.01573 -0.01757 -0.00643 -0.05803 0.04432 -0.03428 0.13684 0.00002 -0.09590 0.00002 -0.00002 0.07093 0.00001 0.00667 0.00000 0.00004 0.00002 -0.12558 -0.12649 -0.31067 0.09108 1.11027 -0.01687 0.49570 0.00007 -0.37969 0.62646 0.00057 -0.89130 -0.42528 0.00002 0.18569 0.00537 2.51334 -0.00029 -2.03110 -1.12891 1.26885 -0.05190 -1.94895 0.00009 -1.60218 0.77240 2.36673 0.00017 0.09517 -0.00025 -0.80327 -0.00043 -0.02315 0.34873 0.16514 -0.67581 -0.27966 2.31349 2.09079 2.18593 3.16620 0.00101 0.06045 0.16645 0.04217 0.00008 -0.03488 -0.12020 0.07462 -0.00473 0.04698 -0.00001 -0.00473 -0.00442 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74090 1.22758 0.97436 1.00732 1.15696 0.42427 1.80040 1.79982 1.80081 0.20793 0.20843 0.20719 0.75572 0.75301 0.76071 0.40107 0.52593 0.23169 1.13256 0.85904 0.95953 1.01859 1.14118 1.24278 1.01968 0.39479 0.48614 0.30401 1.13256 0.85904 0.95953 1.01859 1.14117 1.24278 1.01968 0.39479 0.48614 0.30401 1.17429 0.81410 0.76149 0.58083 0.90576 0.94343 0.81566 -0.00441 0.17625 0.23195 1.17429 0.81410 0.76149 0.58083 0.90575 0.94344 0.81566 -0.00441 0.17625 0.23195 1.17443 0.81421 0.76595 0.47277 0.95855 0.90357 0.74269 0.05149 0.01829 0.22277 1.17443 0.81421 0.76595 0.47276 0.95855 0.90357 0.74269 0.05150 0.01828 0.22277 0.50493 0.19204 0.50493 0.19204 0.51258 0.21604 0.51258 0.21604 -5.5985 -0.0002 -0.0002 5.5985 -49.6782 -39.4521 -57.4850 -0.0004 0.0006 -0.0052 -0.8064 9.4197 -8.6133 -0.0004 0.0006 -0.0052 -46.3418 -0.0024 -0.0046 -6.0136 -0.0018 -0.0044 -15.0767 -0.0014 -0.0005 -0.0032 -460.6545 -192.6501 -173.1442 -0.0050 -0.0064 -0.0044 -0.0093 -0.0147 0.0085 -108.2423 -132.5008 -71.8268 -0.0075 -0.0021 -0.0021 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1/rA:11SO1O1C3C3C3C3HHHH/rB:s1;s1;s1;s1;s4;s5s6;s4;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 1.632325 0.000000 1.632326 2.821791 0.000000 1.919260 2.930048 2.930057 0.000000 1.919260 2.930048 2.930057 2.703153 0.000000 2.678783 3.750290 3.750220 1.353314 2.421552 0.000000 2.678783 3.750233 3.750276 2.421552 1.353314 1.491760 0.000000 2.610189 3.345299 3.345320 1.088634 3.757578 2.247099 3.491038 0.000000 2.610188 3.345308 3.345311 3.757578 1.088634 3.491038 2.247099 4.784882 0.000000 3.749436 4.743205 4.743129 2.155460 3.415484 1.094324 2.251962 2.704878 4.443164 0.000000 3.749436 4.743153 4.743180 3.415484 2.155460 2.251962 1.094324 4.443164 2.704877 2.596792 0.000000 3.7212404 1.9130473 1.8537547 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= 86 86 86 86 86 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= 7418 LenC2= 1444 LenP2D= 5293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.28D-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= 86 86 86 86 86 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -702.196880468888 -702.026266824991 0.170613643897 -702.408501167714 -0.382234342723 -702.367925806576 0.040575361138 -702.538032146539 -0.170106339963 -702.573815498465 -0.035783351926 -702.576192709371 -0.002377210906 -702.576424673460 -0.000231964089 -702.576427405787 -0.000002732327 -702.576427586965 -0.000000181179 -702.576393662962 0.000033924003 -702.576393711403 -0.000000048441 -702.576393687736 0.000000023667 -702.576393725195 -0.000000037459 -702.576393726568 -0.000000001373 -702.576393727239 -0.000000000671 -702.576393727236 0.000000000003 -702.576393727248 -0.000000000012 -702.576393727 18 7.018231769600e+02 -2.426830648909e+03 6.379225563430e+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. -2.20260701e+00 -6.66274745e-05 -8.00225531e-05 1 2 3 4 5 6 7 8 9 10 11 16 8 8 6 6 6 6 1 1 1 1 -0.125215335 -0.000003972 -0.000001658 0.102820786 0.000055174 0.171981195 0.102812111 -0.000048556 -0.171971647 -0.022947935 -0.040549225 0.000005736 -0.022948341 0.040548691 -0.000011011 -0.020290805 0.012189932 0.000007120 -0.020291124 -0.012192349 -0.000011895 0.006273612 -0.005921979 0.000000212 0.006273171 0.005922275 -0.000001022 -0.003242671 -0.005858686 0.000001521 -0.003243467 0.005858695 0.000001450 0.171981195 0.055507032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.650981224123 -702.650981586399 -0.000000362276 -702.650972109448 0.000009476951 -702.651003956007 -0.000031846560 -702.651004562827 -0.000000606819 -702.651004576550 -0.000000013724 -702.651004581134 -0.000000004584 -702.651004584273 -0.000000003139 -702.651004584293 -0.000000000020 -702.651004584293 0.000000000000 -702.651004584 10 7.002596815756e+02 -2.372610782418e+03 6.121908006706e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.300669 -18.771744 -18.771742 -9.973151 -9.973035 -9.972007 -9.972005 -7.893199 -5.912772 -5.911462 -5.910193 -0.975536 -0.881451 -0.820534 -0.714498 -0.676315 -0.562229 -0.548502 -0.507980 -0.434313 -0.429038 -0.418562 -0.411942 -0.396264 -0.347356 -0.272653 -0.254554 -0.243923 -0.241897 -0.238803 -0.137354 -0.082475 -0.046524 -0.021516 -0.017336 0.039973 0.081140 0.087630 0.101788 0.123530 0.199853 0.205786 0.244346 0.257712 0.262077 0.290223 0.291018 0.325102 0.328670 0.364481 0.384953 0.390776 0.397657 0.479786 0.500968 0.524754 0.569502 0.580852 0.623188 0.664031 0.674268 0.688144 0.759950 0.764453 0.769071 0.819431 0.872463 0.883738 0.927218 1.063309 1.117474 1.195758 1.300422 1.316365 1.421135 5.039334 5.078719 5.109223 7.274125 22.258831 22.420206 22.574039 22.642447 41.385491 41.413105 191.501929 121.098103 29.119418 29.119683 15.957504 15.954381 15.954307 15.955531 18.405062 17.468528 17.471972 17.475710 2.585671 2.865108 1.686817 1.678393 2.354019 1.880002 1.464040 1.349095 1.367984 1.999028 1.546070 2.369957 1.558079 1.324253 1.324010 2.216422 2.100441 2.316231 2.164020 1.531604 3.257249 2.722872 1.531233 2.411480 3.007857 1.296742 1.350801 1.130086 1.335438 1.024507 1.022638 1.327163 1.901859 1.325370 1.149729 1.346869 1.579469 1.490948 1.621362 1.719823 2.384400 2.206245 2.613838 2.895162 1.568219 2.382150 3.076230 2.460017 2.519027 2.712933 2.600390 2.608690 2.606164 2.868686 2.746181 2.966275 3.111623 3.155004 2.784462 2.653733 2.626602 4.929982 2.771074 4.890240 13.881603 13.883730 13.802825 29.695675 57.401159 57.390322 57.411343 57.391420 105.860018 105.858113 495.260168 7.002596815756D+02 PT202.200S Tue Oct 3 15:12:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O O C C C C H H H H 1.015874 -0.558293 -0.558289 -0.399354 -0.399353 -0.124709 -0.124708 0.303033 0.303033 0.271383 0.271383 0.00000 -9.97201 -9.97200 -7.89320 -5.91277 -5.91146 -5.91019 -0.97554 -0.88145 -0.82053 -0.71450 -0.67632 -0.56223 -0.54850 -0.50798 -0.43431 -0.42904 -0.41856 -0.41194 -0.39626 -0.34736 -0.27265 -0.25455 -0.24392 -0.24190 -0.23880 -0.13735 -0.08248 -0.04652 -0.02152 -0.01734 0.03997 0.08114 0.08763 0.10179 0.12353 0.19985 0.20579 0.24435 0.25771 0.26208 0.29022 0.29102 0.32510 0.32867 0.36448 0.38495 0.39078 0.39766 0.47979 0.50097 0.52475 0.56950 0.58085 0.62319 0.66403 0.67427 0.68814 0.75995 0.76445 0.76907 0.81943 0.87246 0.88374 0.92722 1.06331 1.11747 1.19576 1.30042 1.31637 1.42114 5.03933 5.07872 5.10922 7.27412 22.25883 22.42021 22.57404 22.64245 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0.04856 0.00591 0.00000 0.00001 0.00003 -0.17015 -0.09368 0.00002 -0.00348 0.00002 0.07342 1.12778 -0.07233 -0.55888 -0.43631 0.74279 -0.00077 -0.42983 -1.08473 0.11564 -0.00017 2.29075 -0.00166 0.00065 2.07658 1.25896 0.08552 -0.11270 -0.00030 -1.85200 -1.73258 2.25620 0.27426 0.38463 0.00007 -0.00013 -0.00006 0.25417 -0.67284 0.57148 0.16838 0.64484 -0.04309 2.18061 -2.11365 2.15551 0.00668 3.07725 0.09258 -0.00004 0.15196 0.01007 -0.04178 -0.10992 0.06089 -0.00443 0.04806 -0.00002 -0.00174 -0.00524 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74104 1.22738 0.97733 1.00617 1.14281 0.60641 1.79726 1.79769 1.79665 0.20892 0.20986 0.20779 0.70515 0.70179 0.70981 0.44546 0.57006 0.28367 1.13291 0.85889 0.98221 1.02065 1.11385 1.23527 0.89655 0.43764 0.52084 0.33025 1.13291 0.85889 0.98221 1.02065 1.11381 1.23527 0.89659 0.43762 0.52084 0.33027 1.17452 0.81409 0.76154 0.63866 0.85318 0.90254 0.79729 0.00214 0.17471 0.24570 1.17452 0.81409 0.76154 0.63866 0.85317 0.90256 0.79729 0.00214 0.17471 0.24570 1.17445 0.81424 0.76666 0.46729 0.94629 0.89904 0.74969 0.04092 0.01417 0.22659 1.17445 0.81424 0.76666 0.46729 0.94629 0.89903 0.74969 0.04093 0.01415 0.22659 0.49957 0.20814 0.49957 0.20814 0.50657 0.22533 0.50657 0.22533 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O O C C C C H H H H 0.864741 -0.529051 -0.529049 -0.364380 -0.364380 -0.099326 -0.099326 0.292286 0.292286 0.268100 0.268100 0.00000 -2.44213133e+00 -7.83120000e-05 -1.52675562e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2073 -0.0002 -0.0004 6.2073 -50.7636 -38.9274 -58.5342 -0.0005 0.0004 -0.0056 -1.3552 10.4810 -9.1258 -0.0005 0.0004 -0.0056 -57.1318 -0.0026 -0.0065 -8.4451 -0.0021 -0.0028 -17.5835 -0.0015 -0.0012 -0.0031 -532.5561 -200.0820 -205.6044 -0.0063 -0.0053 -0.0057 -0.0141 -0.0160 0.0078 -121.3628 -152.6703 -80.4212 -0.0087 -0.0024 -0.0026 0 -702.6510046 4.806E-9 4.539E-4 -1.0075477,7.7923536,-6.784806,-0.0003537,0.0003148,-0.0041421 C01 [X(C4H4O2S1)] -2.4421313 -0.0000783 -0.0001527 @ -0.001235732 -0.000000083 0.000001542 0.000411806 0.000000722 0.000539062 0.000410609 -0.000000673 -0.000538172 0.001000389 0.000549244 -0.000008237 0.001000479 -0.000549143 0.000004669 -0.000783613 -0.000352106 0.000019211 -0.000783659 0.000352028 -0.000019136 -0.000021312 -0.000294631 -0.000001459 -0.000021333 0.000294628 0.000001584 0.000011197 -0.000218263 -0.000001448 0.000011170 0.000218277 0.000002384 112.1066 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1/rA:11SO1O1C3C3C3C3HHHH/rB:s1;s1;s1;s1;s4;s5s6;s4;s5;s6;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000117926 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H4O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.1066 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1/rA:11SO1O1C3C3C3C3HHHH/rB:s1;s1;s1;s1;s4;s5s6;s4;s5;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28979.inp" -scrdir="/scratch/" chk=000117926-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 000117926 1 2 3 4 5 6 7 8 9 10 11 32 16 16 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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| 0.001236 0.000454 0.007024 0.002235 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.276839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 357.5092726206 86 196 86 30 30 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 0 112.1066 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1/rA:11SO1O1C3C3C3C3HHHH/rB:s1;s1;s1;s1;s4;s5s6;s4;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 1.632325 0.000000 1.632326 2.821792 0.000000 1.919261 2.930049 2.930057 0.000000 1.919260 2.930048 2.930057 2.703153 0.000000 2.678783 3.750290 3.750219 1.353314 2.421552 0.000000 2.678783 3.750234 3.750276 2.421552 1.353314 1.491760 0.000000 2.610189 3.345299 3.345320 1.088634 3.757578 2.247099 3.491039 0.000000 2.610188 3.345309 3.345311 3.757578 1.088634 3.491038 2.247099 4.784882 0.000000 3.749436 4.743205 4.743128 2.155459 3.415483 1.094324 2.251962 2.704878 4.443164 0.000000 3.749436 4.743153 4.743179 3.415484 2.155459 2.251963 1.094324 4.443164 2.704877 2.596792 0.000000 C4H4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1/rA:11SO1O1C3C3C3C3HHHH/rB:s1;s1;s1;s1;s4;s5s6;s4;s5;s6;s7;/rC:;;;;;;;;;;; 3.7212394 1.9130471 1.8537547 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= 7418 LenC2= 1444 LenP2D= 5293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.28D-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= 86 86 86 86 86 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -702.222295646399 -701.266194348291 0.956101298108 -702.093616033922 -0.827421685632 -702.222410435190 -0.128794401268 -702.597136549629 -0.374726114439 -702.646935275503 -0.049798725874 -702.650627163634 -0.003691888131 -702.650951405601 -0.000324241967 -702.650983399501 -0.000031993900 -702.650984606328 -0.000001206826 -702.650987003454 -0.000002397126 -702.651004537234 -0.000017533780 -702.651004574697 -0.000000037463 -702.651004526129 0.000000048568 -702.651004584257 -0.000000058129 -702.651004585236 -0.000000000979 -702.651004585378 -0.000000000142 -702.651004585409 -0.000000000030 -702.651004585422 -0.000000000014 -702.651004585 19 7.002596820258e+02 -2.372610737547e+03 6.121907783151e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948279. IVT= 41932 IEndB= 41932 NGot= 939524096 MDV= 932482754 LenX= 932482754 LenY= 932474917 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= 939523896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7919391. 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= 4.67D-15 2.78D-09 XBig12= 2.69D+02 9.09D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.67D-15 2.78D-09 XBig12= 1.96D+02 3.94D+00. 33 vectors produced by pass 2 Test12= 4.67D-15 2.78D-09 XBig12= 1.20D+00 4.38D-01. 33 vectors produced by pass 3 Test12= 4.67D-15 2.78D-09 XBig12= 1.56D-03 9.22D-03. 29 vectors produced by pass 4 Test12= 4.67D-15 2.78D-09 XBig12= 6.02D-07 1.92D-04. 7 vectors produced by pass 5 Test12= 4.67D-15 2.78D-09 XBig12= 6.64D-11 1.51D-06. 2 vectors produced by pass 6 Test12= 4.67D-15 2.78D-09 XBig12= 4.55D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 170 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.241 0.000 63.146 0.000 -0.001 50.882 220.186 0.000 135.099 -0.001 -0.001 155.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT153.800S Tue Oct 3 15:13:14 2017 -88.30067 -18.77174 -18.77174 -9.97315 -9.97304 -9.97201 -9.97200 -7.89320 -5.91277 -5.91146 -5.91019 -0.97554 -0.88145 -0.82053 -0.71450 -0.67632 -0.56223 -0.54850 -0.50798 -0.43431 -0.42904 -0.41856 -0.41194 -0.39626 -0.34736 -0.27265 -0.25455 -0.24392 -0.24190 -0.23880 -0.13735 -0.08248 -0.04652 -0.02152 -0.01734 0.03997 0.08114 0.08763 0.10179 0.12353 0.19985 0.20579 0.24435 0.25771 0.26208 0.29022 0.29102 0.32510 0.32867 0.36448 0.38495 0.39078 0.39766 0.47979 0.50097 0.52475 0.56950 0.58085 0.62319 0.66403 0.67427 0.68814 0.75995 0.76445 0.76907 0.81943 0.87246 0.88374 0.92722 1.06331 1.11747 1.19576 1.30042 1.31637 1.42114 5.03933 5.07872 5.10922 7.27412 22.25883 22.42021 22.57404 22.64245 41.38549 41.41311 191.50193 1-A. 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