Gaussian 09 GINC-KIMIK2124 CBGUSER 000018143 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 183.01259999999996 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1;s2s6;s3s6;s3s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19088.inp" -scrdir="/scratch/" chk=000018143.chk nprocshared=8 mem=31GB #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 000018143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 32 16 16 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 3 6 6 6 7 7 8 8 9 9 6 7 4 5 8 9 7 8 10 9 11 12 13 14 15 1.794 1.794 1.4484 1.4482 1.7899 1.7898 1.5357 1.5303 1.0942 1.5303 1.0942 1.0944 1.0928 1.0945 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 4 5 5 8 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 12 3 3 3 7 7 14 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 8 9 8 9 9 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 122.1502 108.6071 108.7957 108.7936 108.6192 96.9393 110.2306 109.843 105.9687 107.2141 112.5254 111.0772 110.2196 109.8425 105.9684 107.2161 112.5279 111.0843 105.8478 107.1358 109.6699 110.7767 114.0424 109.1077 105.8546 107.1347 109.6668 110.7673 114.0452 109.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 2 2 2 6 6 6 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 2 9 11 2 9 11 2 9 11 3 12 13 3 12 13 3 12 13 3 14 15 3 14 15 3 14 15 124.9904 6.7354 -111.5584 -99.963 141.782 23.4883 12.4428 -105.8122 135.8941 -100.0046 141.7484 23.4525 124.9371 6.6901 -111.6058 12.3886 -105.8584 135.8457 165.3417 -75.1321 47.2967 -75.1265 44.3996 166.8285 47.2906 166.8167 -70.7544 85.8837 -158.3129 -34.7655 -33.8963 81.9071 -154.5455 -157.21 -41.4067 82.1408 85.91 -158.2889 -34.7417 -33.8577 81.9434 -154.5094 -157.1802 -41.3791 82.1681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 14400 LenC2= 2860 LenP2D= 9476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.42D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.00509 0.02201 0.02514 0.04232 0.04491 0.04690 0.05111 0.05356 0.05662 0.06726 0.07091 0.07313 0.07417 0.07834 0.09228 0.09467 0.09640 0.10365 0.11684 0.12756 0.15793 0.18011 0.20908 0.21530 0.26310 0.26593 0.26704 0.28280 0.28634 0.30481 0.34302 0.34330 0.34339 0.34358 0.34495 0.34554 0.62499 0.96692 RFO step: Lambda=-4.47058130D-06. 1 2 3 0.00225491 0.00000266 0.00000000 0.00000282 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.59598 3.59599 3.07707 3.07700 3.73012 3.73014 2.92799 2.87077 2.07735 2.87078 2.07735 2.07945 2.07298 2.07945 2.07298 2.10991 1.90589 1.93096 1.93096 1.90589 1.61699 1.85067 1.92228 1.83060 1.94113 1.94205 1.97008 1.85066 1.92228 1.83061 1.94114 1.94203 1.97009 1.83280 1.81262 1.84414 1.96779 2.00730 1.97646 1.83283 1.81264 1.84411 1.96781 2.00727 1.97647 2.16950 0.09980 -1.98456 -1.75052 2.46298 0.37861 0.19842 -1.87127 2.32755 -1.75079 2.46267 0.37831 2.16922 0.09949 -1.98487 0.19814 -1.87159 2.32724 2.87509 -1.31846 0.89418 -1.31846 0.77118 2.98381 0.89417 2.98381 -1.08674 1.49045 -2.83075 -0.52874 -0.55608 1.40590 -2.57526 -2.75325 -0.79127 1.51075 1.49066 -2.83050 -0.52849 -0.55587 1.40616 -2.57502 -2.75303 -0.79100 1.51101 0.00009 0.00009 0.00105 0.00107 -0.00011 -0.00011 0.00011 0.00026 0.00010 0.00026 0.00010 0.00000 0.00013 0.00000 0.00013 0.00019 -0.00014 -0.00009 -0.00009 -0.00014 0.00029 0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00003 -0.00001 -0.00003 0.00004 0.00003 -0.00007 -0.00019 0.00009 0.00014 0.00002 -0.00003 -0.00002 -0.00019 0.00009 0.00014 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00010 0.00003 0.00004 -0.00004 -0.00001 0.00000 -0.00008 0.00003 0.00004 -0.00004 -0.00003 -0.00001 -0.00009 -0.00001 0.00000 -0.00008 -0.00002 0.00002 -0.00002 0.00002 0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00007 0.00009 0.00005 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00007 0.00009 0.00005 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00012 -0.00012 0.00024 0.00024 -0.00007 -0.00007 -0.00053 -0.00006 -0.00004 -0.00006 -0.00005 -0.00003 -0.00009 -0.00003 -0.00009 0.00028 -0.00008 -0.00011 -0.00011 -0.00007 0.00001 0.00006 -0.00014 -0.00015 0.00007 -0.00006 0.00020 0.00006 -0.00014 -0.00015 0.00007 -0.00006 0.00020 -0.00011 -0.00038 -0.00032 0.00043 0.00012 0.00011 -0.00011 -0.00038 -0.00032 0.00043 0.00012 0.00011 -0.00014 -0.00040 -0.00021 0.00009 -0.00018 0.00002 -0.00001 -0.00028 -0.00008 0.00009 -0.00017 0.00002 -0.00013 -0.00040 -0.00020 -0.00001 -0.00027 -0.00008 0.00033 0.00024 0.00051 0.00024 0.00015 0.00042 0.00051 0.00042 0.00068 -0.00004 -0.00035 0.00035 -0.00007 -0.00038 0.00032 -0.00020 -0.00050 0.00019 -0.00004 -0.00035 0.00035 -0.00008 -0.00038 0.00032 -0.00020 -0.00051 0.00019 0.00056 0.00056 0.00178 0.00180 0.00021 0.00021 0.00028 0.00058 0.00027 0.00058 0.00028 -0.00006 0.00034 -0.00006 0.00034 0.00124 -0.00066 -0.00064 -0.00064 -0.00067 0.00135 0.00047 -0.00032 -0.00096 0.00123 0.00019 -0.00069 0.00047 -0.00032 -0.00096 0.00123 0.00020 -0.00069 -0.00070 0.00089 0.00037 0.00038 -0.00109 0.00029 -0.00071 0.00088 0.00038 0.00038 -0.00108 0.00029 -0.00133 -0.00185 -0.00275 -0.00076 -0.00128 -0.00218 -0.00105 -0.00156 -0.00246 -0.00067 -0.00118 -0.00208 -0.00123 -0.00174 -0.00264 -0.00095 -0.00145 -0.00235 -0.00415 -0.00357 -0.00337 -0.00357 -0.00299 -0.00280 -0.00337 -0.00279 -0.00260 0.00372 0.00454 0.00428 0.00258 0.00341 0.00315 0.00188 0.00270 0.00244 0.00364 0.00446 0.00420 0.00251 0.00332 0.00307 0.00180 0.00261 0.00236 0.00044 0.00043 0.00202 0.00204 0.00014 0.00014 -0.00025 0.00052 0.00023 0.00052 0.00023 -0.00010 0.00025 -0.00010 0.00025 0.00152 -0.00074 -0.00075 -0.00075 -0.00074 0.00136 0.00053 -0.00046 -0.00111 0.00130 0.00013 -0.00049 0.00053 -0.00046 -0.00111 0.00130 0.00013 -0.00049 -0.00081 0.00051 0.00005 0.00081 -0.00097 0.00039 -0.00082 0.00051 0.00006 0.00080 -0.00096 0.00039 -0.00147 -0.00225 -0.00296 -0.00068 -0.00146 -0.00216 -0.00106 -0.00184 -0.00254 -0.00058 -0.00135 -0.00205 -0.00136 -0.00213 -0.00284 -0.00095 -0.00172 -0.00243 -0.00382 -0.00333 -0.00287 -0.00333 -0.00284 -0.00238 -0.00287 -0.00238 -0.00191 0.00367 0.00419 0.00464 0.00251 0.00303 0.00347 0.00168 0.00220 0.00264 0.00360 0.00411 0.00455 0.00243 0.00294 0.00339 0.00160 0.00210 0.00255 3.59642 3.59643 3.07909 3.07904 3.73026 3.73028 2.92774 2.87129 2.07758 2.87129 2.07758 2.07936 2.07323 2.07935 2.07323 2.11144 1.90515 1.93021 1.93021 1.90515 1.61835 1.85119 1.92182 1.82949 1.94243 1.94218 1.96960 1.85119 1.92182 1.82949 1.94244 1.94216 1.96960 1.83199 1.81314 1.84420 1.96860 2.00633 1.97686 1.83200 1.81315 1.84417 1.96862 2.00631 1.97686 2.16803 0.09755 -1.98752 -1.75119 2.46152 0.37645 0.19736 -1.87311 2.32501 -1.75136 2.46132 0.37625 2.16786 0.09736 -1.98771 0.19719 -1.87331 2.32481 2.87127 -1.32179 0.89131 -1.32179 0.76833 2.98143 0.89131 2.98143 -1.08865 1.49413 -2.82656 -0.52410 -0.55356 1.40893 -2.57179 -2.75157 -0.78907 1.51339 1.49426 -2.82640 -0.52394 -0.55343 1.40910 -2.57163 -2.75143 -0.78890 1.51356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001075 0.000180 0.007993 0.002255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.623101e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 3 6 6 6 7 7 8 8 9 9 6 7 4 5 8 9 7 8 10 9 11 12 13 14 15 1.9029 1.9029 1.6283 1.6283 1.9739 1.9739 1.5494 1.5191 1.0993 1.5191 1.0993 1.1004 1.097 1.1004 1.097 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 4 5 5 8 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 12 3 3 3 7 7 14 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 8 9 8 9 9 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 120.8892 109.1994 110.6356 110.6359 109.1997 92.6467 106.0353 110.1388 104.8856 111.2184 111.2712 112.8775 106.0348 110.1388 104.8861 111.2193 111.2701 112.8777 105.0118 103.8557 105.6616 112.7463 115.0098 113.2431 105.0132 103.8567 105.6598 112.7474 115.0081 113.2432 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 2 2 2 6 6 6 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 2 9 11 2 9 11 2 9 11 3 12 13 3 12 13 3 12 13 3 14 15 3 14 15 3 14 124.3029 5.7183 -113.7068 -100.2972 141.1182 21.693 11.3686 -107.216 133.3588 -100.3128 141.1003 21.6753 124.2874 5.7005 -113.7245 11.3527 -107.2342 133.3408 164.7307 -75.542 51.2326 -75.5421 44.1853 170.9599 51.2323 170.9597 -62.2657 85.3967 -162.1903 -30.2943 -31.8608 80.5523 -147.5518 -157.7494 -45.3363 86.5596 85.4086 -162.1758 -30.2802 -31.8487 80.5669 -147.5375 -157.7368 -45.3212 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.01259999999996 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1;s2s6;s3s6;s3s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 4.342557 0.000000 3.507396 3.507915 0.000000 4.854298 3.600231 1.448434 0.000000 3.598900 4.854418 1.448210 2.535300 0.000000 1.794008 2.735212 2.653560 3.673919 3.449225 0.000000 2.735370 1.794034 2.653682 3.449944 3.673573 1.535704 0.000000 2.724723 3.242301 1.789854 2.637412 2.640269 1.530308 2.468040 0.000000 3.242610 2.724747 1.789846 2.640468 2.637430 2.468083 1.530322 2.679781 0.000000 2.344351 2.859689 3.615171 4.445652 4.471715 1.094248 2.200749 2.177988 3.439942 0.000000 2.859982 2.344317 3.615144 4.472343 4.445118 2.200718 1.094168 3.439869 2.178029 2.646902 0.000000 3.673104 3.024332 2.357020 2.598953 3.446279 2.174326 2.899539 1.094391 3.268833 2.422359 3.925571 0.000000 2.785006 4.313619 2.390509 3.293173 2.690242 2.213299 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0.02873 -0.01992 0.01180 -0.01579 0.00409 -0.00589 -0.00053 0.00147 0.00875 0.00530 -0.00377 0.00011 -0.00004 0.00003 0.00078 -0.00019 -0.00037 -0.00065 0.00453 0.00057 0.00322 0.00114 0.00066 -0.00072 -0.00024 -0.00081 -0.00069 0.00222 0.00002 0.00389 0.00011 -0.00044 -0.00409 0.01923 -0.01421 0.00681 0.01920 0.00351 0.00230 -0.00547 -0.05601 -0.00083 -0.06406 -0.00521 0.05651 -0.02407 -0.04537 -0.00060 0.01420 0.05387 -0.04876 -0.09617 0.09571 0.07543 0.01915 -0.04700 0.12121 -0.00891 -0.08042 0.10486 -0.02216 -0.03259 0.25858 -0.15538 0.59578 -0.18867 -0.63605 -0.76828 -0.53057 -0.97295 -0.47784 -0.71181 -1.05506 0.62393 -0.15981 1.06633 0.00064 0.68092 0.62113 1.01030 -1.03098 -0.23379 0.24623 0.37326 0.93016 0.82959 -0.18561 -0.32064 0.22941 -0.26645 -0.68233 0.32753 -0.41175 -0.57310 0.34505 -0.28630 0.20239 0.63681 0.70678 -0.10533 0.29583 -1.17987 -1.17615 -0.31269 -1.59933 -0.69678 1.09855 -0.31012 0.07030 1.97384 1.84415 -0.10204 1.53037 -0.13102 0.19813 0.40330 0.06057 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-0.06943 0.84834 0.67621 0.51269 -0.25999 0.25461 0.68923 0.08022 0.17609 0.01224 -0.01178 -0.02128 0.00109 -0.01380 0.01578 -0.01079 0.02254 -0.00506 0.04360 0.03559 -0.00088 0.01408 -0.01319 0.00050 -0.00509 -0.00402 -0.00441 0.00819 0.00638 -0.00011 -0.00001 0.00009 0.00002 -0.00038 0.00065 0.00090 0.00075 0.00330 0.00054 -0.00171 0.00198 0.00038 0.00005 0.00053 0.00007 -0.00071 -0.00186 0.00114 -0.00376 -0.00052 0.00054 -0.00369 -0.01799 -0.00663 -0.00238 0.01094 0.00455 0.00033 0.01083 -0.03892 -0.00577 0.02505 0.05489 0.00229 -0.01127 -0.02020 -0.06179 0.09902 -0.04957 0.03495 0.00438 0.00969 -0.03257 0.02278 -0.02826 -0.06924 0.05908 -0.07032 -0.10160 -0.31336 -0.01985 0.16130 -0.02686 -0.50694 -0.14710 -0.65570 0.07642 -0.71919 -0.80233 -1.04017 -0.49353 1.37473 0.00590 -0.71268 -0.06301 -0.06934 -0.67440 -0.53572 -1.09701 0.76875 -0.64544 -0.04426 -0.68495 -1.77457 -0.22722 -0.35503 -0.35552 -0.08409 0.00902 1.05441 0.27122 -0.41169 0.23201 -0.05061 0.43197 -0.48651 -0.64815 -1.29659 0.23084 -0.91597 0.48338 -0.17094 -0.62280 -1.12114 -0.48850 0.65673 0.32475 -1.58680 -1.88551 -1.60260 0.45029 -1.79288 -0.82886 -0.16856 0.01942 -0.07656 0.05320 0.35994 -0.01771 0.01701 0.01173 0.07844 -0.06503 0.23608 -0.02707 -0.12618 -0.13836 -0.08300 0.06201 -0.06810 0.09635 -0.02124 0.05759 -0.00449 -0.02488 -0.02623 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22403 0.97415 1.01151 1.08713 0.92389 1.80313 1.78516 1.79990 0.22703 0.22863 0.22735 0.93107 0.70136 0.88939 0.93996 0.57116 0.87558 0.74383 1.22403 0.97415 1.01151 1.08713 0.92390 1.80312 1.78517 1.79990 0.22704 0.22863 0.22735 0.93101 0.70146 0.88935 0.93990 0.57133 0.87553 0.74091 1.22757 0.97452 1.00735 1.15513 0.39288 1.80004 1.80060 1.80007 0.20847 0.20706 0.20841 0.74598 0.76223 0.75360 0.39780 0.17875 0.45036 1.13254 0.85906 0.95575 1.02945 1.17436 1.02239 1.21273 0.41369 0.32310 0.46178 1.13254 0.85906 0.95574 1.02942 1.17436 1.02249 1.21281 0.41358 0.32304 0.46172 1.17440 0.81402 0.72426 0.70651 0.93629 0.76182 0.89519 0.21562 0.04398 0.18562 1.17440 0.81402 0.72428 0.70647 0.93624 0.76185 0.89520 0.21549 0.04409 0.18563 1.17413 0.81409 0.71921 0.72246 0.85096 0.99003 0.89859 0.03127 0.28749 0.10667 1.17413 0.81409 0.71921 0.72248 0.85093 0.99004 0.89860 0.03121 0.28747 0.10670 0.51064 0.12975 0.51067 0.12968 0.50223 0.19312 0.50154 0.17515 0.50219 0.19323 0.50156 0.17511 -4.8205 -0.0008 -0.0009 4.8205 -85.3927 -84.0227 -66.5674 -0.0007 0.0003 -4.8547 -6.7318 -5.3618 12.0935 -0.0007 0.0003 -4.8547 4.9115 0.0111 0.0018 5.1463 -0.0105 -0.0008 10.2512 0.0038 -0.0018 -6.7386 -989.1412 -916.6058 -256.1036 0.0438 0.0093 0.0090 -5.5273 0.0095 -11.4801 -352.2279 -194.7239 -192.2123 -17.2219 -0.0085 0.0124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.01259999999996 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1;s2s6;s3s6;s3s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 4.461686 0.000000 3.673187 3.673421 0.000000 5.190490 3.837325 1.628317 0.000000 3.836791 5.190595 1.628279 2.832845 0.000000 1.902913 2.765982 2.785220 3.935410 3.731639 0.000000 2.765988 1.902918 2.785257 3.731858 3.935286 1.549428 0.000000 2.814152 3.308621 1.973893 2.943068 2.968668 1.519144 2.532257 0.000000 3.308646 2.814160 1.973903 2.968701 2.943050 2.532275 1.519149 2.855239 0.000000 2.429869 2.857957 3.778317 4.734360 4.780387 1.099287 2.201133 2.194237 3.487205 0.000000 2.857952 2.429878 3.778306 4.780596 4.734131 2.201118 1.099285 3.487179 2.194243 2.574982 0.000000 3.799058 3.079325 2.479406 2.815249 3.728437 2.193485 2.985277 1.100398 3.420329 2.497381 3.988195 0.000000 2.841216 4.390127 2.503735 3.557711 2.921342 2.218159 3.459528 1.096976 3.665875 2.775367 4.308450 1.834928 0.000000 3.079527 3.799037 2.479430 3.728399 2.815246 2.985434 2.193503 3.420526 1.100398 3.988332 2.497329 4.202289 3.996758 0.000000 4.390167 2.841116 2.503717 2.921268 3.557799 3.459474 2.218143 3.665728 1.096976 4.308402 2.775445 3.996333 4.552050 1.834930 0.000000 1.0143365 1.0041744 0.5984696 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 14400 LenC2= 2836 LenP2D= 9221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1623.39761421856 -1623.37097353939 0.026640679174 -1623.69500350550 -0.324029966113 -1623.69169557663 0.003307928870 -1623.78604049953 -0.094344922901 -1623.79401329144 -0.007972791906 -1623.79467801071 -0.000664719273 -1623.79470072098 -0.000022710269 -1623.79470122665 -0.000000505673 -1623.79470212634 -0.000000899692 -1623.79497234790 -0.000270221562 -1623.79497265339 -0.000000305490 -1623.79497265496 -0.000000001561 -1623.79497267446 -0.000000019508 -1623.79497267709 -0.000000002629 -1623.79497267728 -0.000000000192 -1623.79497267732 -0.000000000036 -1623.79497267734 -0.000000000018 -1623.79497267734 0.000000000000 -1623.79497268 19 1.620609320389e+03 -5.445258030219e+03 1.401599343778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 4160749568 MDV= 4128669596 LenX= 4128669596 LenY= 4128653279 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89654530e+00 -3.05737348e-04 -3.54875455e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 16 8 8 6 6 6 6 1 1 1 1 1 1 -0.006483791 -0.031335413 -0.017810707 -0.006511028 0.031330301 0.017805081 -0.109678142 0.000282515 0.000129158 0.097139314 0.154432594 0.056429059 0.097324396 -0.154710057 -0.056545597 0.002513578 0.020828776 0.024346686 0.002585873 -0.020806932 -0.024284526 -0.035275471 -0.008356708 0.037663967 -0.035297171 0.008251052 -0.037714566 -0.003080768 0.003457350 0.000888949 -0.003108935 -0.003467328 -0.000929120 -0.000722344 0.004225706 0.002333460 0.000650324 -0.004200423 -0.001132281 -0.000708423 -0.004164278 -0.002289650 0.000652588 0.004232845 0.001110087 0.154710057 0.046055023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1623.87480407026 -1623.87487341346 -0.000069343197 -1623.87484520450 0.000028208964 -1623.87489549377 -0.000050289274 -1623.87489883201 -0.000003338233 -1623.87489888795 -0.000000055949 -1623.87489890527 -0.000000017313 -1623.87489890721 -0.000000001946 -1623.87489890818 -0.000000000961 -1623.87489890823 -0.000000000051 -1623.87489890822 0.000000000010 -1623.87489891 11 1.618870391867e+03 -5.357393214850e+03 1.359169503887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 4160749568 MDV= 4128669596 LenX= 4128669596 LenY= 4128653279 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728941 -100.728939 -88.296938 -18.771239 -18.771236 -10.026414 -10.026339 -9.976919 -9.976912 -9.207559 -9.207522 -7.889509 -7.033529 -7.033528 -7.019711 -7.019709 -7.019291 -7.019287 -5.909387 -5.907649 -5.906326 -0.975710 -0.884297 -0.859405 -0.798174 -0.750983 -0.722251 -0.674278 -0.586379 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34.797765 57.416921 57.406377 57.370685 57.393493 105.857449 105.856821 495.255849 561.650699 561.823416 1.618870391867D+03 PT370.900S 2017-04-27T14:42:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S O O C C C C H H H H H H 0.055710 0.055667 1.188245 -0.584848 -0.584775 -0.457700 -0.457653 -0.594908 -0.594857 0.359613 0.359644 0.304645 0.323306 0.304584 0.323326 0.00000 -10.02641 -10.02634 -9.97692 -9.97691 -9.20756 -9.20752 -7.88951 -7.03353 -7.03353 -7.01971 -7.01971 -7.01929 -7.01929 -5.90939 -5.90765 -5.90633 -0.97571 -0.88430 -0.85940 -0.79817 -0.75098 -0.72225 -0.67428 -0.58638 -0.57223 -0.50389 -0.48443 -0.45902 -0.43368 -0.42174 -0.41343 -0.40764 -0.40693 -0.38287 -0.36604 -0.30312 -0.29570 -0.29568 -0.29053 -0.25340 -0.24683 -0.24374 -0.24155 -0.10021 -0.09373 -0.06144 -0.05043 -0.02838 -0.00422 0.06584 0.07196 0.07650 0.09727 0.13233 0.14271 0.14769 0.16883 0.17446 0.23037 0.23607 0.24702 0.27468 0.28232 0.28619 0.31554 0.33772 0.34643 0.35873 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0.39413 -1.33942 -1.29453 -1.75624 0.83169 -2.01479 0.76470 0.04025 0.02140 -0.16432 0.05369 0.31287 -0.01424 0.02589 0.00908 0.12445 -0.05503 0.21387 -0.00298 -0.12449 0.10411 -0.08512 -0.06906 -0.08542 -0.06771 -0.04958 -0.02220 0.00082 -0.02479 0.01833 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22400 0.97443 1.01177 1.08769 0.92927 1.80282 1.78498 1.79913 0.22739 0.22918 0.22778 0.92322 0.69202 0.87525 0.95973 0.61955 0.89080 0.74385 1.22400 0.97443 1.01177 1.08769 0.92927 1.80281 1.78498 1.79913 0.22739 0.22918 0.22778 0.92316 0.69207 0.87525 0.95968 0.61962 0.89080 0.74105 1.22736 0.97765 1.00607 1.14579 0.57725 1.79700 1.79652 1.79765 0.20950 0.20807 0.20988 0.69594 0.70550 0.70089 0.44635 0.26888 0.51766 1.13289 0.85890 0.98030 1.02300 1.14326 0.92625 1.18419 0.45143 0.34870 0.49072 1.13289 0.85890 0.98030 1.02301 1.14312 0.92641 1.18418 0.45134 0.34878 0.49071 1.17454 0.81399 0.73125 0.70887 0.93914 0.71490 0.87816 0.19006 0.07505 0.15515 1.17454 0.81399 0.73125 0.70887 0.93910 0.71493 0.87817 0.18998 0.07512 0.15516 1.17435 0.81409 0.72493 0.74451 0.80510 0.97966 0.85180 0.04320 0.27150 0.12332 1.17435 0.81409 0.72493 0.74451 0.80506 0.97969 0.85180 0.04316 0.27152 0.12334 0.50535 0.14609 0.50535 0.14609 0.49948 0.19457 0.49984 0.18409 0.49948 0.19457 0.49984 0.18409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S O O C C C C H H H H H H -0.002852 -0.002870 0.970996 -0.539639 -0.539637 -0.381117 -0.381110 -0.532461 -0.532462 0.348558 0.348560 0.305943 0.316072 0.305949 0.316071 0.00000 -2.06202583e+00 -4.88942709e-04 -5.78947967e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2411 -0.0012 0.0000 5.2411 -87.4447 -85.1653 -66.4268 -0.0006 0.0012 -4.9322 -7.7658 -5.4864 13.2522 -0.0006 0.0012 -4.9322 -8.8284 -0.0113 0.0050 3.8795 -0.0140 0.0051 7.6875 -0.0023 -0.0022 -7.1370 -1126.8715 -983.2798 -280.3671 0.0304 0.0121 -0.0282 -15.0765 0.0034 -21.0108 -389.3900 -219.2417 -205.8931 -21.4765 -0.0108 0.0041 0 -1623.8748989 1.98E-9 3.282E-4 -5.7736657,-4.0789891,9.8526548,-0.0004307,0.0009025,-3.6669482 C01 [X(C4H6Cl2O2S1)] -2.0620258 -0.0004889 -0.0000058 @ -0.000050805 -0.000104457 0.000018394 -0.000050604 0.000104216 -0.000018848 -0.001209973 0.000016515 0.000007203 0.000386319 0.000934106 0.000334386 0.000397649 -0.000950830 -0.000340949 -0.000058616 0.000023849 -0.000296931 -0.000056946 -0.000024191 0.000298470 0.000510221 0.000242578 0.000218137 0.000510224 -0.000242301 -0.000218071 -0.000047900 -0.000016839 0.000100791 -0.000048496 0.000017833 -0.000102378 -0.000056180 -0.000069313 0.000069528 -0.000084457 -0.000173809 0.000006864 -0.000056476 0.000069337 -0.000067940 -0.000083961 0.000173305 -0.000008654 183.01259999999996 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1;s2s6;s3s6;s3s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000018143 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6Cl2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.01259999999996 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1;s2s6;s3s6;s3s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19712.inp" -scrdir="/scratch/" chk=000018143-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 000018143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 32 16 16 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001162 0.000331 0.006610 0.002186 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.101752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.4784265213 126 276 126 48 48 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.01259999999996 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1;s2s6;s3s6;s3s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 4.461686 0.000000 3.673187 3.673420 0.000000 5.190490 3.837326 1.628317 0.000000 3.836790 5.190595 1.628279 2.832845 0.000000 1.902913 2.765982 2.785220 3.935411 3.731639 0.000000 2.765988 1.902917 2.785257 3.731858 3.935286 1.549427 0.000000 2.814152 3.308622 1.973894 2.943068 2.968667 1.519145 2.532257 0.000000 3.308646 2.814160 1.973903 2.968701 2.943050 2.532275 1.519150 2.855240 0.000000 2.429869 2.857958 3.778317 4.734360 4.780387 1.099287 2.201134 2.194237 3.487206 0.000000 2.857952 2.429879 3.778307 4.780597 4.734131 2.201118 1.099286 3.487180 2.194244 2.574982 0.000000 3.799058 3.079326 2.479406 2.815249 3.728437 2.193486 2.985277 1.100398 3.420330 2.497381 3.988196 0.000000 2.841216 4.390127 2.503735 3.557711 2.921341 2.218160 3.459528 1.096975 3.665875 2.775367 4.308451 1.834928 0.000000 3.079527 3.799037 2.479430 3.728400 2.815247 2.985434 2.193503 3.420526 1.100398 3.988332 2.497329 4.202290 3.996758 0.000000 4.390167 2.841116 2.503717 2.921269 3.557800 3.459474 2.218143 3.665729 1.096975 4.308403 2.775445 3.996334 4.552050 1.834931 0.000000 C4H6Cl2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.01259999999996 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:15ClClSO1O1CCCCHHHHHH/rB:;;s3;s3;s1;s2s6;s3s6;s3s7;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 1.0143365 1.0041745 0.5984697 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 14400 LenC2= 2836 LenP2D= 9221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1623.43643129304 -1622.25338454136 1.183046751680 -1623.21403243387 -0.960647892511 -1623.69506299223 -0.481030558365 -1623.83585550535 -0.140792513110 -1623.86005081930 -0.024195313954 -1623.87466850170 -0.014617682404 -1623.87465226655 0.000016235153 -1623.87468628248 -0.000034015930 -1623.87471252439 -0.000026241907 -1623.87471314082 -0.000000616435 -1623.87486527554 -0.000152134716 -1623.87486558544 -0.000000309908 -1623.87486557047 0.000000014972 -1623.87486559885 -0.000000028379 -1623.87486560023 -0.000000001376 -1623.87486560044 -0.000000000212 -1623.87486560055 -0.000000000111 -1623.87486560056 -0.000000000007 -1623.87486560056 -0.000000000002 -1623.87486560 20 1.618870553649e+03 -5.357393460546e+03 1.359169614775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104305. IVT= 68176 IEndB= 68176 NGot= 4160749568 MDV= 4128669392 LenX= 4128669392 LenY= 4128653075 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040818. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.80D-15 2.08D-09 XBig12= 2.43D+02 8.02D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.80D-15 2.08D-09 XBig12= 2.34D+02 6.13D+00. 45 vectors produced by pass 2 Test12= 7.80D-15 2.08D-09 XBig12= 9.10D-01 2.18D-01. 45 vectors produced by pass 3 Test12= 7.80D-15 2.08D-09 XBig12= 6.37D-04 6.36D-03. 41 vectors produced by pass 4 Test12= 7.80D-15 2.08D-09 XBig12= 2.51D-07 6.31D-05. 6 vectors produced by pass 5 Test12= 7.80D-15 2.08D-09 XBig12= 1.00D-11 5.84D-07. 2 vectors produced by pass 6 Test12= 7.80D-15 2.08D-09 XBig12= 1.42D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 229 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.699 -0.026 107.998 0.009 -7.297 72.626 172.814 -0.117 264.083 0.052 -41.600 139.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT277.600S 2017-04-27T14:43:41.000+02:00 -100.72894 -100.72894 -88.29693 -18.77124 -18.77123 -10.02641 -10.02633 -9.97692 -9.97691 -9.20756 -9.20752 -7.88950 -7.03353 -7.03353 -7.01971 -7.01971 -7.01929 -7.01929 -5.90938 -5.90764 -5.90632 -0.97571 -0.88430 -0.85940 -0.79817 -0.75098 -0.72225 -0.67428 -0.58638 -0.57223 -0.50388 -0.48443 -0.45902 -0.43368 -0.42174 -0.41343 -0.40765 -0.40693 -0.38287 -0.36603 -0.30312 -0.29570 -0.29567 -0.29052 -0.25340 -0.24683 -0.24373 -0.24155 -0.10021 -0.09373 -0.06144 -0.05043 -0.02838 -0.00422 0.06585 0.07197 0.07651 0.09727 0.13233 0.14272 0.14770 0.16883 0.17447 0.23038 0.23608 0.24702 0.27470 0.28234 0.28619 0.31556 0.33773 0.34646 0.35874 0.40977 0.42787 0.46371 0.52107 0.56213 0.57403 0.58949 0.60601 0.62191 0.67301 0.68051 0.69875 0.69919 0.73309 0.74841 0.76795 0.77715 0.79978 0.85838 0.86333 0.89499 0.92262 0.96526 0.96774 1.05623 1.08619 1.10800 1.14043 1.19806 1.23086 1.37654 1.46410 5.07655 5.09138 5.09589 5.86656 5.87260 5.87672 5.88167 5.89132 5.90319 7.27822 8.57392 8.71205 22.37824 22.49930 22.56473 22.56604 41.40766 41.42030 191.50177 217.43808 217.59553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S O O C C C C H H H H H H -0.002902 -0.002920 0.970970 -0.539637 -0.539635 -0.380979 -0.380966 -0.532519 -0.532525 0.348525 0.348527 0.305944 0.316084 0.305950 0.316083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl S O O C C C C -0.002902 -0.002920 0.970970 -0.539637 -0.539635 -0.032454 -0.032438 0.089509 0.089508 0.00000 2.06195309e+00 2.50585796e-03 1.08148333e-05 8.86989150e+01 -2.59989768e-02 1.07998240e+02 9.32157286e-03 -7.29677642e+00 7.26264532e+01 -15.1848 -11.7275 -2.2725 0.0016 0.0025 0.0029 51.6537 89.1408 144.5664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.2927 89.0336 144.5648 164.4791 213.2397 255.6344 272.1332 272.2171 340.1607 345.5745 464.3074 510.3123 539.3417 595.6544 636.3044 759.2310 813.5677 846.1504 861.1073 882.4767 965.4140 997.7890 1053.3955 1109.4197 1113.5451 1146.2041 1173.3730 1201.9824 1216.3873 1255.3930 1306.8967 1391.8977 1399.7108 3069.6035 3070.2229 3104.3147 3110.7154 3176.4648 3176.9542 10.4325 11.2194 15.8259 9.3512 6.6378 4.1854 5.9809 11.8334 4.2073 2.3530 9.6026 10.8553 5.5575 5.1978 3.3230 5.6679 11.4318 2.1577 1.8968 2.5597 4.1920 2.0356 1.3628 1.1911 1.1426 1.1616 1.8945 1.2942 1.2803 1.4009 1.5108 1.0989 1.1012 1.0565 1.0571 1.0873 1.0898 1.1106 1.1109 0.0162 0.0524 0.1949 0.1491 0.1778 0.1611 0.2610 0.5166 0.2868 0.1656 1.2197 1.6656 0.9525 1.0866 0.7927 1.9249 4.4581 0.9102 0.8287 1.1745 2.3020 1.1941 0.8909 0.8638 0.8348 0.8991 1.5368 1.1016 1.1161 1.3008 1.5204 1.2543 1.2711 5.8652 5.8708 6.1734 6.2131 6.6023 6.6059 3.4416 1.3933 0.4581 8.9475 9.2811 2.9099 13.4311 6.7034 8.9470 0.6410 9.5132 47.9117 5.6356 48.6510 7.1074 6.2939 86.8107 3.5915 0.5276 2.3807 130.3069 8.6464 14.5352 0.0106 0.0814 7.3814 6.2879 3.7993 18.1301 1.2309 15.6024 32.4774 11.5201 1.5988 0.0012 0.3410 0.0033 0.0069 3.9741 17 17 16 8 8 6 6 6 6 1 1 1 1 1 1 -0.24 -0.04 -0.01 0.24 -0.04 -0.01 0.00 0.07 0.01 -0.29 0.23 -0.01 0.29 0.23 -0.01 -0.02 -0.06 -0.01 0.02 -0.06 -0.01 0.03 -0.19 0.04 -0.03 -0.19 0.04 0.03 0.03 -0.04 -0.03 0.03 -0.04 0.05 -0.32 -0.12 0.05 -0.28 0.23 -0.05 -0.32 -0.12 -0.05 -0.28 0.23 0.24 -0.03 0.13 0.24 0.03 -0.13 -0.15 0.00 0.00 -0.16 0.08 0.27 -0.16 -0.08 -0.27 -0.10 -0.02 0.02 -0.10 0.02 -0.02 -0.15 0.14 -0.05 -0.15 -0.14 0.05 -0.17 -0.17 0.07 -0.17 0.17 -0.07 -0.23 0.22 0.06 -0.12 0.21 -0.16 -0.22 -0.22 -0.06 -0.12 -0.21 0.16 -0.20 0.08 0.13 -0.20 -0.08 -0.13 0.13 0.00 0.00 0.15 0.14 0.52 0.15 -0.14 -0.52 0.08 -0.01 0.01 0.08 0.01 -0.01 0.11 -0.05 0.02 0.11 0.05 -0.02 0.12 0.05 -0.02 0.12 -0.05 0.02 0.05 -0.13 -0.08 0.16 -0.09 0.13 0.05 0.13 0.08 0.15 0.09 -0.13 0.11 0.15 0.11 -0.11 0.15 0.11 0.00 -0.19 0.00 -0.24 -0.04 0.03 0.24 -0.04 0.03 0.05 0.05 -0.21 -0.05 0.05 -0.21 0.11 -0.15 -0.12 -0.11 -0.15 -0.12 0.08 -0.06 -0.29 -0.08 -0.06 -0.29 0.30 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