Gaussian 09 GINC-KIMIK2064 CBGUSER 000265654 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 103.5501 0 1 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)/rA:10ClSCCCHHHHH/rB:;s1;s2s3;s2s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3939.inp" -scrdir="/scratch/" chk=000265654.chk nprocshared=4 mem=3GB #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 000265654 1 2 3 4 5 6 7 8 9 10 35 32 12 12 12 1 1 1 1 1 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 3 3 4 4 5 5 3 4 5 4 5 6 7 8 9 10 1.791 1.8428 1.8428 1.5307 1.5307 1.1114 1.1011 1.0972 1.0972 1.1011 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 4 1 1 1 4 4 5 2 2 2 3 3 7 2 2 2 3 3 9 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 4 5 6 5 6 6 3 7 8 7 8 8 3 9 10 9 10 10 78.3273 111.9681 111.9681 106.3771 98.9826 113.8287 113.8287 90.9895 112.7087 113.9689 115.405 115.2005 107.9907 90.9896 113.969 112.7088 115.2006 115.4051 107.9904 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 5 5 5 4 4 4 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 7 8 3 9 10 2 7 8 2 7 8 2 7 8 2 9 10 2 9 10 2 9 10 5.8342 -112.3536 124.1102 -5.8342 -124.1103 112.3537 -125.1431 -9.317 117.6525 -6.9691 108.857 -124.1735 114.1586 -130.0153 -3.0458 125.1431 -117.6523 9.3169 6.9691 124.1737 -108.8571 -114.1586 3.046 130.0152 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 10 10 10 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= 1176 NPrTT= 5371 LenC2= 1132 LenP2D= 3962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.73D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.03028 0.03394 0.04487 0.05068 0.05567 0.06633 0.06926 0.07923 0.09326 0.10121 0.10332 0.12413 0.15190 0.22208 0.23296 0.24092 0.28057 0.29062 0.32468 0.33561 0.33775 0.33989 0.34141 RFO step: Lambda=-6.01874340D-07. 1 2 0.00076870 0.00000058 0.00000574 0.00000572 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.58432 3.66289 3.66289 2.90667 2.90667 2.07865 2.07822 2.07542 2.07542 2.07822 1.29190 2.00134 2.00134 1.83022 1.72223 1.95689 1.95689 1.55393 1.90667 1.99373 1.97916 2.04162 1.95271 1.55393 1.99373 1.90667 2.04162 1.97916 1.95271 0.35577 -1.64273 2.43857 -0.35577 -2.43857 1.64273 -2.57594 -0.64557 1.66742 -0.44102 1.48935 -2.48085 1.62274 -2.73008 -0.41709 2.57594 -1.66742 0.64557 0.44102 2.48085 -1.48935 -1.62274 0.41709 2.73008 -0.00011 0.00013 0.00013 0.00024 0.00024 -0.00005 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00005 -0.00003 -0.00012 0.00002 0.00002 0.00005 0.00001 -0.00006 -0.00004 -0.00007 0.00009 0.00005 -0.00006 0.00001 -0.00007 -0.00004 0.00009 0.00003 0.00005 -0.00004 -0.00003 0.00004 -0.00005 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00001 -0.00073 0.00007 0.00007 0.00106 0.00106 -0.00024 -0.00009 0.00022 0.00022 -0.00009 0.00016 0.00012 0.00012 -0.00055 -0.00056 0.00047 0.00047 0.00045 0.00091 -0.00086 -0.00014 -0.00066 0.00035 0.00045 -0.00086 0.00091 -0.00066 -0.00014 0.00035 -0.00043 -0.00058 -0.00113 0.00043 0.00113 0.00058 0.00089 0.00208 0.00176 0.00073 0.00192 0.00161 0.00118 0.00237 0.00206 -0.00089 -0.00176 -0.00208 -0.00073 -0.00161 -0.00192 -0.00118 -0.00206 -0.00237 -0.00018 0.00028 0.00028 0.00012 0.00012 0.00006 0.00003 -0.00012 -0.00012 0.00003 -0.00002 0.00011 0.00011 0.00051 0.00005 -0.00044 -0.00044 -0.00009 -0.00030 -0.00020 -0.00025 -0.00010 0.00070 -0.00009 -0.00020 -0.00030 -0.00010 -0.00025 0.00070 0.00015 0.00049 -0.00005 -0.00015 0.00005 -0.00049 -0.00043 -0.00084 -0.00013 -0.00021 -0.00062 0.00009 -0.00086 -0.00126 -0.00056 0.00043 0.00013 0.00084 0.00021 -0.00009 0.00062 0.00086 0.00056 0.00126 -0.00090 0.00035 0.00035 0.00118 0.00118 -0.00018 -0.00007 0.00010 0.00010 -0.00007 0.00013 0.00024 0.00024 -0.00005 -0.00051 0.00005 0.00005 0.00036 0.00062 -0.00105 -0.00039 -0.00075 0.00104 0.00036 -0.00105 0.00062 -0.00075 -0.00039 0.00104 -0.00028 -0.00009 -0.00119 0.00028 0.00119 0.00009 0.00046 0.00124 0.00164 0.00052 0.00131 0.00170 0.00032 0.00110 0.00150 -0.00046 -0.00164 -0.00124 -0.00052 -0.00170 -0.00131 -0.00032 -0.00150 -0.00110 3.58342 3.66324 3.66324 2.90784 2.90784 2.07847 2.07815 2.07552 2.07552 2.07815 1.29203 2.00157 2.00157 1.83017 1.72171 1.95694 1.95694 1.55428 1.90729 1.99268 1.97877 2.04087 1.95375 1.55428 1.99268 1.90729 2.04087 1.97877 1.95375 0.35549 -1.64282 2.43738 -0.35549 -2.43738 1.64282 -2.57548 -0.64432 1.66905 -0.44049 1.49066 -2.47914 1.62306 -2.72897 -0.41559 2.57548 -1.66905 0.64432 0.44049 2.47914 -1.49066 -1.62306 0.41559 2.72897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000069 0.001881 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.178448e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 3 3 4 4 5 5 3 4 5 4 5 6 7 8 9 10 1.8967 1.9383 1.9383 1.5381 1.5381 1.1 1.0997 1.0983 1.0983 1.0997 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 1 1 1 4 4 5 2 2 2 3 3 7 2 2 2 3 3 9 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 4 5 6 5 6 6 3 7 8 7 8 8 3 9 10 9 10 10 74.0206 114.6681 114.6681 104.8641 98.6765 112.1215 112.1215 89.0335 109.2441 114.2324 113.3974 116.976 111.882 89.0335 114.2324 109.2441 116.976 113.3974 111.882 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 5 4 4 4 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 7 8 3 9 10 2 7 8 2 7 8 2 7 8 2 9 10 2 9 10 2 9 20.3841 -94.1213 139.7199 -20.3841 -139.7199 94.1213 -147.5904 -36.9884 95.5359 -25.2683 85.3337 -142.142 92.9761 -156.4219 -23.8976 147.5904 -95.5359 36.9884 25.2683 142.1421 -85.3337 -92.9761 23.8976 -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 0 103.5501 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)/rA:10ClSCCCHHHHH/rB:;s1;s2s3;s2s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; 0.000000 3.829071 0.000000 1.791049 2.415918 0.000000 2.757213 1.842848 1.530732 0.000000 2.757212 1.842846 1.530732 2.327654 0.000000 2.359121 3.163574 1.111359 2.225496 2.225496 0.000000 2.762841 2.484993 2.236457 1.101094 3.045400 3.055478 0.000000 3.520394 2.498578 2.231000 1.097238 3.156237 2.447614 1.778385 0.000000 3.520392 2.498577 2.231000 3.156238 1.097238 2.447614 4.024250 3.762545 0.000000 2.762841 2.484992 2.236458 3.045402 1.101095 3.055479 3.463598 4.024251 1.778382 0.000000 8.3273249 1.8680416 1.6777524 -9.17688 -7.68603 -7.00224 -6.98888 -6.98857 -5.70876 -5.70536 -5.69409 -0.83645 -0.75872 -0.64322 -0.60913 -0.51257 -0.46363 -0.42834 -0.39377 -0.37985 -0.34613 -0.32970 -0.29157 -0.26271 -0.25165 -0.19616 -0.02211 -0.00707 0.00548 0.08560 0.10529 0.12826 0.16521 0.18940 0.19168 0.23155 0.24152 0.25084 0.26605 0.28231 0.32829 0.33756 0.37964 0.38835 0.41379 0.49990 0.59798 0.60715 0.61548 0.64591 0.69264 0.70536 0.76096 0.91938 0.92299 0.95061 1.01009 1.04647 1.11063 1.16469 1.31605 5.13345 5.13946 5.16625 5.88974 5.89643 5.91097 7.32137 8.68474 22.43115 22.55043 22.61816 191.55613 217.56952 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 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 -100.69619 -88.08291 -9.97854 -9.93432 -9.93432 -9.17688 -7.68603 -7.00224 -6.98888 -6.98857 -5.70876 -5.70536 -5.69409 -0.83645 -0.75872 -0.64322 -0.60913 -0.51257 -0.46363 -0.42834 -0.39377 -0.37985 -0.34613 -0.32970 -0.29157 -0.26271 -0.25165 -0.19616 -0.02211 -0.00707 0.00548 0.08560 0.10529 0.12826 0.16521 0.18940 0.19168 0.23155 0.24152 0.25084 0.26605 0.28231 0.32829 0.33756 0.37964 0.38835 0.41379 0.49990 0.59798 0.60715 0.61548 0.64591 0.69264 0.70536 0.76096 0.91938 0.92299 0.95061 1.01009 1.04647 1.11063 1.16469 1.31605 5.13345 5.13946 5.16625 5.88974 5.89643 5.91097 7.32137 8.68474 22.43115 22.55043 22.61816 191.55613 217.56952 0.39718 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00000 0.00135 0.00000 0.00000 0.00000 0.00000 0.00000 0.01657 0.02707 0.00000 0.01567 -0.00380 0.00355 0.00991 0.00000 0.00000 0.00291 0.00000 -0.00021 0.00000 -0.00028 -0.00048 0.00000 0.01011 -0.00027 0.00134 0.00081 0.00000 0.00000 0.00652 0.00000 0.00512 -0.00381 0.00000 0.00000 0.00306 -0.00001 0.00000 0.00683 -0.00381 0.00000 0.00764 -0.01456 -0.00796 0.00000 -0.00227 0.00000 0.00197 0.01542 0.00000 0.01527 -0.00346 0.00658 0.00000 0.00000 -0.01428 -0.00267 -0.00012 -0.00036 0.00000 0.00000 -0.00111 -0.00422 0.00072 0.11081 -0.00066 0.00000 0.00023 -0.00058 -1.51553 0.67118 0.00000 0.00001 0.00000 0.00002 -0.32926 0.00000 0.00382 0.00000 -0.00001 0.00000 0.00000 0.00000 0.04973 0.08138 0.00000 0.04725 -0.01152 0.01075 0.03002 0.00000 0.00000 0.00892 0.00000 -0.00070 0.00000 -0.00086 -0.00143 0.00000 0.03111 -0.00100 0.00395 0.00226 0.00000 0.00000 0.01963 0.00000 0.01518 -0.01131 0.00000 0.00000 0.00932 0.00023 0.00000 0.02070 -0.01123 0.00000 0.02210 -0.04231 -0.02278 0.00000 -0.00670 0.00000 0.00566 0.04398 0.00000 0.04336 -0.01024 0.01864 0.00000 0.00000 -0.04133 -0.00844 -0.00045 -0.00141 0.00000 0.00000 -0.00422 -0.01611 0.00292 0.45594 -0.00222 0.00000 0.00083 0.00062 1.83798 0.01160 0.00000 -0.00009 0.00000 -0.00014 0.53697 -0.00003 -0.00653 0.00000 0.00001 0.00000 0.00001 0.00001 -0.11017 -0.18192 0.00000 -0.10696 0.02658 -0.02489 -0.06918 0.00000 0.00000 -0.02152 0.00000 0.00213 0.00000 0.00217 0.00298 0.00000 -0.07659 0.00404 -0.00807 -0.00354 0.00000 0.00000 -0.04447 0.00000 -0.03192 0.02397 0.00000 0.00000 -0.02218 -0.00321 0.00000 -0.04834 0.02310 0.00000 -0.04149 0.08119 0.04015 0.00000 0.01389 0.00000 -0.01019 -0.07603 0.00000 -0.07281 0.02160 -0.03067 0.00000 0.00000 0.07725 0.02305 0.00194 0.00662 0.00000 0.00000 0.01954 0.07516 -0.01577 -2.62359 0.01697 0.00000 -0.00679 0.00009 -1.37534 -0.00298 0.00001 0.00021 0.00001 0.00033 0.57310 0.00008 -0.00677 0.00000 0.00001 0.00000 -0.00004 -0.00004 -0.17274 -0.28031 0.00000 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-0.00003 0.00004 -0.00002 0.00008 0.00010 0.03253 -0.02873 -0.10355 -0.02209 -0.11037 0.12574 0.02603 0.05010 -0.15312 -0.11078 -0.12014 -0.00335 -0.04294 0.00225 -0.08702 -0.00338 -0.04526 -0.00190 -0.07101 -0.04861 0.00557 -0.04656 -0.02563 0.08449 0.07771 0.03812 0.03162 -0.06886 0.05522 0.03015 -0.12865 -0.04541 0.04180 0.01854 0.06589 -0.07845 -0.14570 0.01515 0.16655 -0.02081 -0.00245 -0.02669 -0.01866 0.03570 -0.20438 -0.79935 0.60941 -0.88753 -0.25595 0.58487 -0.00847 -0.01101 0.00357 0.00443 -0.00263 0.01200 0.04290 0.00684 0.02218 -0.01585 -0.00034 0.00797 0.00117 -0.00002 0.00009 0.00011 -0.00261 0.00279 -0.00044 0.00130 -0.00007 -0.00024 -0.00012 -0.00023 -0.00109 -0.00208 -0.01020 0.01193 -0.00864 -0.01308 -0.04666 0.05579 -0.01166 0.00907 -0.08025 -0.03837 -0.11389 -0.01600 -0.05386 -0.01698 -0.19064 0.04748 -0.09804 -0.11761 -0.88811 -0.74887 -0.34018 -0.87918 -0.45016 1.30248 0.99375 1.05809 0.51283 -0.66078 0.07492 -0.13921 -1.44969 1.14890 0.51782 -0.05268 0.13955 -0.21225 0.55644 -0.25064 0.61785 0.33492 0.21618 0.59908 0.95250 -0.23890 1.00793 1.21161 -0.72552 2.10699 1.02951 -0.61715 0.12694 0.14815 0.04527 0.01131 0.02439 0.01198 -0.10417 0.04028 -0.08127 0.12045 0.08740 -0.01906 0.00779 -0.00002 -0.00004 -0.00034 0.00024 -0.00028 -0.00054 -0.00050 -0.00019 0.00010 0.00012 -0.00001 0.00006 -0.00014 0.03529 -0.02282 -0.09987 -0.00886 -0.13595 -0.02739 -0.09119 0.00234 0.17560 0.11129 -0.10055 -0.01010 0.01444 0.00448 0.09539 0.00916 0.06851 -0.01881 0.03583 -0.05072 -0.02506 -0.07465 -0.06513 -0.07304 0.00145 -0.07433 0.08541 0.00537 -0.02908 -0.01824 0.08195 -0.01542 0.05032 0.06172 0.09523 -0.07860 -0.18613 0.03431 0.19129 0.08074 -0.00028 0.05204 -0.05700 0.20247 -0.35867 0.26210 0.86480 0.61650 0.78897 0.47417 0.01649 -0.00311 0.00268 -0.01434 -0.00704 0.03319 0.04572 0.04435 0.02233 -0.01498 0.00150 0.00845 0.00805 0.00011 0.00008 0.00029 -0.00259 0.00248 0.00313 0.00110 0.00033 0.00002 -0.00018 -0.00031 -0.00079 0.00223 -0.01275 0.01358 -0.00664 -0.00331 -0.05155 0.01664 -0.03813 -0.00240 0.08532 0.04951 -0.10167 -0.04275 0.00079 -0.01662 0.20556 0.03962 0.27931 -0.12462 -0.01004 -0.71516 -0.43960 -1.34543 -1.23273 -0.99018 -0.65077 -0.81261 0.71012 0.08732 -0.61783 -0.58541 0.85675 -1.17392 0.06141 0.57271 0.24649 0.22213 -0.73059 -0.35621 -0.48917 -0.19507 0.02922 0.79512 1.04965 -0.43394 1.07245 -0.44953 -1.22640 -1.57916 -1.74381 -0.22094 -0.18986 0.04554 0.05360 0.01206 0.00991 -0.03886 -0.09191 -0.21689 -0.08441 0.11873 0.06654 -0.01613 -0.04443 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74382 1.22405 0.97380 1.01202 1.08209 0.92392 1.78818 1.80265 1.79777 0.22844 0.22773 0.22787 0.73914 0.91789 0.85888 0.63431 0.98147 0.85529 0.74105 1.22735 0.97734 1.00928 1.07782 0.86753 1.79654 1.78813 1.81165 0.21127 0.21276 0.20863 0.67500 0.56452 0.87210 0.51876 0.32231 0.87353 1.17443 0.81405 0.73303 0.68797 0.77854 0.88209 0.92340 0.04486 0.07104 0.19374 1.17428 0.81423 0.72500 0.73852 0.81328 0.90386 0.95091 0.11170 0.11963 0.32114 1.17428 0.81423 0.72500 0.73852 0.81328 0.90386 0.95091 0.11170 0.11963 0.32114 0.50955 0.18647 0.50705 0.20560 0.51302 0.21476 0.51302 0.21476 0.50705 0.20560 -0.0096 0.0000 1.3991 1.3991 -52.5702 -40.4603 -44.3837 0.0001 -0.0077 -0.0001 -6.7654 5.3444 1.4210 0.0001 -0.0077 -0.0001 -2.3366 0.0014 38.2700 4.6671 0.0007 13.0321 -3.0585 0.0006 10.4982 -0.0001 -660.2128 -175.9466 -114.1366 0.0015 2.7694 0.0011 0.0001 1.0981 -0.0002 -134.1598 -127.9664 -44.4505 -0.0001 0.0629 0.0005 0 0 0 0 0 0 0 0 0 0 103.5501 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)/rA:10ClSCCCHHHHH/rB:;s1;s2s3;s2s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; 0.000000 4.200461 0.000000 1.896741 2.454055 0.000000 2.898064 1.938319 1.538142 0.000000 2.898064 1.938319 1.538142 2.333575 0.000000 2.424456 2.946961 1.099975 2.202291 2.202291 0.000000 2.977232 2.524219 2.217833 1.099745 2.819830 3.106452 0.000000 3.500259 2.590510 2.259348 1.098266 3.281099 2.485528 1.820968 0.000000 3.500259 2.590510 2.259348 3.281099 1.098266 2.485528 3.892448 4.096470 0.000000 2.977232 2.524219 2.217833 2.819830 1.099745 3.106452 2.889129 3.892448 1.820968 0.000000 9.3157379 1.6122565 1.4444258 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= 75 75 75 75 75 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1176 NPrTT= 5371 LenC2= 1126 LenP2D= 3913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 7.03D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 75 75 75 75 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -974.996041919396 -975.008213884770 -0.012171965374 -975.067839388408 -0.059625503638 -975.076144733844 -0.008305345436 -975.077971920026 -0.001827186182 -975.077999355297 -0.000027435271 -975.078004643404 -0.000005288107 -975.078075327761 -0.000070684357 -975.078075399538 -0.000000071777 -975.078075399354 0.000000000184 -975.078075400081 -0.000000000727 -975.078075400243 -0.000000000162 -975.078075400244 -0.000000000001 -975.078075400 13 9.725453440222e+02 -2.865000423999e+03 6.405795740506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217433. IVT= 36810 IEndB= 36810 NGot= 402653184 MDV= 398334174 LenX= 398334174 LenY= 398327957 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79189774e-03 5.88992965e-06 5.50441900e-01 1 2 3 4 5 6 7 8 9 10 17 16 6 6 6 1 1 1 1 1 -0.036114682 0.000000113 -0.014570516 0.046114719 -0.000000066 -0.012698677 0.001576383 0.000000195 0.022811667 -0.006800866 0.022653657 0.002554420 -0.006801520 -0.022654495 0.002554652 0.003568141 -0.000000075 -0.006552479 -0.001777087 -0.003340207 -0.000434806 0.001005903 0.000317162 0.003385113 0.001006073 -0.000316962 0.003385396 -0.001777064 0.003340678 -0.000434769 0.046114719 0.013624796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.089469880780 -975.089487706606 -0.000017825826 -975.089487786311 -0.000000079705 -975.089487871337 -0.000000085025 -975.089487904139 -0.000000032803 -975.089487905066 -0.000000000927 -975.089487905116 -0.000000000050 -975.089487905131 -0.000000000015 -975.089487905 8 9.721276767609e+02 -2.843412641760e+03 6.300376141672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217433. IVT= 36810 IEndB= 36810 NGot= 402653184 MDV= 398334174 LenX= 398334174 LenY= 398327957 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= 2926 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 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 -100.691046 -88.094354 -9.984440 -9.947205 -9.947202 -9.169805 -7.694305 -6.995115 -6.982322 -6.981887 -5.716842 -5.714940 -5.702526 -0.813899 -0.739720 -0.638695 -0.608905 -0.525513 -0.461157 -0.413891 -0.389525 -0.375782 -0.347560 -0.322680 -0.291113 -0.260821 -0.255095 -0.204822 -0.047637 -0.036281 -0.009825 0.087698 0.097099 0.105165 0.153978 0.171159 0.198266 0.217426 0.242521 0.244683 0.280865 0.283411 0.311265 0.337260 0.352745 0.382351 0.412899 0.482188 0.580524 0.588667 0.602200 0.655620 0.703635 0.715150 0.805059 0.895661 0.897448 0.950840 1.011410 1.054962 1.119463 1.138211 1.245073 5.115929 5.129385 5.137662 5.896353 5.900343 5.917179 7.304800 8.665705 22.433917 22.530937 22.593716 191.532509 217.540934 137.017090 121.096450 15.959239 15.956913 15.957202 21.398199 18.394044 20.480102 20.496941 20.497399 17.457172 17.457998 17.475514 1.672851 2.723679 1.426095 2.425666 1.490163 1.019808 1.784957 1.086709 1.285072 1.420655 1.537625 2.050602 2.340395 2.299787 1.855511 1.997415 2.587910 1.866224 1.032922 1.245330 1.268231 1.159573 1.317400 1.578665 1.425365 1.225748 1.355400 1.231558 1.442996 1.468127 1.181249 1.416033 2.855827 2.125325 2.867289 2.720513 2.645973 3.099567 2.889390 3.258470 3.224540 2.859869 3.093688 2.876110 3.520734 2.938291 2.497886 2.612895 2.858899 2.655067 13.840822 13.892870 13.866841 16.521295 16.523827 16.569851 29.676792 34.765597 57.415266 57.398911 57.371260 495.071282 561.722149 9.721276767609D+02 PT175.600S Sun Mar 4 22:28:17 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl S C C C H H H H H -0.019327 0.244435 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0.13944 -0.11250 -0.15337 -0.69533 -0.57758 1.51101 1.11811 -0.81372 -1.07336 -0.19342 -0.43257 -0.06551 0.91259 0.22018 -0.63211 -0.89808 -0.52120 -0.71717 0.30314 -0.56258 0.20722 -0.25653 0.18676 0.15095 -0.11311 0.97202 -1.18916 0.07051 -0.79125 0.30000 1.49778 0.87519 1.94324 -0.25316 -0.11757 0.07973 -0.08352 0.03946 0.04329 -0.04317 -0.07898 -0.13268 -0.11412 -0.11815 0.06148 -0.01279 -0.02781 0.00000 -0.00003 -0.00027 -0.00022 -0.00030 0.00010 -0.00038 -0.00002 0.00004 -0.00002 0.00002 0.00010 0.00006 0.03684 -0.02357 0.10875 -0.01724 -0.09218 0.15781 0.02732 0.09419 -0.11557 -0.09352 0.14294 -0.01069 0.02387 0.00356 -0.05767 0.00309 -0.02094 0.00060 -0.08200 -0.05747 0.00831 0.03918 0.00340 0.07255 0.07736 -0.01297 -0.06500 -0.09098 -0.09967 -0.04195 0.13506 0.02383 -0.05056 -0.00939 0.03600 0.01060 0.00334 -0.06439 -0.17762 0.03545 0.01815 -0.09137 0.02262 -0.28558 0.27324 0.63420 -0.21982 1.06684 0.49262 0.52867 -0.00520 -0.00913 -0.00469 -0.00483 0.00253 0.00508 0.03327 -0.00955 0.02081 0.01416 -0.00255 0.00625 -0.00169 -0.00003 0.00004 -0.00016 0.00168 0.00248 -0.00088 0.00059 -0.00033 0.00002 0.00043 -0.00040 -0.00100 -0.00120 -0.00011 0.00326 0.01196 -0.01400 -0.04419 0.06365 -0.00286 0.04713 -0.06034 -0.03076 0.13022 -0.02079 0.03501 0.01036 -0.11656 0.05334 -0.06421 -0.08417 -0.96403 -0.70725 -0.22125 0.36654 0.25394 1.27629 1.38956 -0.41959 -0.02601 -1.01167 -0.42153 0.37109 1.96128 0.66063 -0.14884 0.50920 -0.02607 0.38421 0.48207 0.35816 0.00315 -0.25999 0.16034 0.69695 -0.59727 0.40464 -1.02255 -0.72590 0.11825 -2.49881 -1.31734 -0.46910 0.09413 0.09446 0.02353 0.01017 -0.03106 0.05118 -0.04848 0.06960 -0.06950 -0.08069 0.08694 -0.00852 0.01300 0.00000 -0.00003 -0.00027 0.00022 -0.00030 0.00010 -0.00038 -0.00002 -0.00004 -0.00002 -0.00002 0.00010 0.00006 0.03684 -0.02357 -0.10875 -0.01724 -0.09218 0.15781 0.02732 -0.09419 0.11557 -0.09352 -0.14294 -0.01069 -0.02387 0.00356 -0.05767 -0.00309 -0.02094 0.00060 -0.08200 -0.05747 -0.00831 -0.03918 0.00340 -0.07255 0.07736 0.01297 -0.06500 0.09098 -0.09967 -0.04195 -0.13506 0.02383 -0.05056 0.00939 0.03600 0.01060 -0.00334 -0.06439 -0.17762 -0.03545 0.01815 -0.09137 -0.02262 -0.28558 0.27324 0.63420 0.21982 -1.06685 0.49262 0.52867 -0.00520 -0.00913 0.00469 0.00483 0.00253 0.00508 0.03327 -0.00955 0.02081 -0.01416 -0.00255 0.00625 -0.00169 -0.00003 0.00004 -0.00016 -0.00168 0.00248 -0.00088 0.00059 -0.00033 -0.00002 0.00043 0.00040 -0.00100 -0.00120 -0.00011 0.00326 -0.01196 -0.01400 -0.04419 0.06365 -0.00286 -0.04713 0.06034 -0.03076 -0.13022 -0.02079 -0.03501 0.01036 -0.11656 -0.05334 -0.06421 -0.08417 -0.96403 -0.70725 0.22125 -0.36654 0.25394 -1.27630 1.38956 0.41959 -0.02601 1.01167 -0.42153 0.37109 -1.96128 0.66063 -0.14884 -0.50920 -0.02607 0.38421 -0.48207 0.35816 0.00315 0.25999 0.16034 0.69695 0.59727 0.40464 -1.02255 -0.72590 -0.11825 2.49881 -1.31733 -0.46910 0.09413 0.09446 -0.02353 -0.01017 -0.03106 0.05118 -0.04848 0.06960 -0.06950 0.08069 0.08694 -0.00852 0.01300 -0.00001 -0.00004 -0.00032 0.00023 -0.00038 -0.00027 -0.00050 -0.00015 0.00003 0.00009 0.00001 0.00006 -0.00010 0.04187 -0.02312 -0.10025 -0.00845 -0.13255 -0.02451 -0.08735 0.18224 -0.06770 0.11939 -0.05262 0.03803 0.00741 -0.00003 0.08636 -0.01480 0.04377 -0.02885 0.03933 -0.04044 0.05046 -0.10337 0.06461 0.06347 -0.02106 0.06926 -0.06963 0.03825 0.08082 0.04123 0.01116 0.02166 -0.06720 0.05283 0.10081 -0.00334 0.03084 -0.13505 -0.25769 0.02794 0.03096 0.01591 -0.12378 -0.14348 0.29116 0.05359 1.03114 0.23081 -0.89965 0.38350 0.01169 -0.00829 0.00048 -0.00592 -0.00859 0.02574 0.04499 0.01965 0.02495 -0.01347 -0.00277 0.00825 0.00365 0.00007 0.00006 0.00085 -0.00264 0.00283 0.00200 0.00094 0.00030 0.00047 -0.00046 -0.00069 -0.00051 0.00151 -0.02183 0.01652 -0.01278 -0.00362 -0.04487 0.02376 -0.06596 0.09217 -0.03612 0.06489 -0.07022 0.08570 0.01713 -0.04281 0.17408 -0.06391 0.13944 -0.11250 -0.15337 -0.69533 0.57758 -1.51101 1.11811 0.81372 -1.07336 0.19342 -0.43257 0.06551 0.91258 0.22018 0.63211 -0.89808 -0.52119 0.71717 0.30314 -0.56258 -0.20722 -0.25653 0.18676 -0.15095 -0.11311 0.97202 1.18916 0.07050 -0.79125 0.30000 -1.49778 -0.87519 1.94324 -0.25316 -0.11757 0.07973 0.08352 -0.03946 0.04329 -0.04317 -0.07898 -0.13268 -0.11412 0.11815 0.06148 -0.01279 -0.02781 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74383 1.22403 0.97407 1.01223 1.08127 0.93167 1.78483 1.80208 1.80047 0.22910 0.22799 0.22801 0.69084 0.90783 0.88881 0.62326 0.98991 0.93612 0.74111 1.22726 0.97859 1.00858 1.08378 0.89002 1.79227 1.78807 1.81302 0.21248 0.21313 0.20914 0.61187 0.55704 0.88067 0.49116 0.38743 0.96584 1.17458 0.81400 0.73494 0.70751 0.71321 0.87255 0.93836 0.08037 0.06631 0.18001 1.17440 0.81422 0.72806 0.74659 0.75593 0.89921 0.95913 0.10052 0.14023 0.28402 1.17440 0.81422 0.72806 0.74659 0.75593 0.89921 0.95913 0.10052 0.14023 0.28402 0.51045 0.19261 0.50694 0.20893 0.51164 0.21383 0.51164 0.21383 0.50694 0.20893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl S C C C H H H H H -0.076345 0.148541 -0.281832 -0.602305 -0.602305 0.296943 0.284129 0.274523 0.274523 0.284129 0.00000 1.77334084e-01 1.12752599e-06 2.11391498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4507 0.0000 0.5373 0.7013 -54.0591 -40.4833 -43.8293 0.0001 -0.3475 0.0000 -7.9352 5.6406 2.2946 0.0001 -0.3475 0.0000 2.0076 0.0012 9.7141 5.4016 0.0006 3.3671 -2.3389 0.0005 3.7001 -0.0001 -768.7504 -170.4132 -78.0850 0.0017 -0.5370 0.0015 0.0004 -8.1614 0.0004 -153.6625 -145.9310 -40.2467 0.0000 -1.3152 0.0006 0 -975.0894879 7.184E-9 1.577E-4 -5.8996276,4.1936408,1.7059868,0.0000517,-0.2583498,-0.0000269 C01 [X(C3H5Cl1S1)] 0.1773341 0.0000011 0.2113915 @ 0.000095010 0.000000002 0.000079925 0.000235862 -0.000000004 0.000049032 -0.000494845 0.000000007 0.000205321 0.000075042 0.000309104 -0.000255564 0.000075043 -0.000309129 -0.000255568 0.000010205 -0.000000001 -0.000041257 -0.000049646 -0.000067237 0.000000170 0.000051487 -0.000060652 0.000108883 0.000051490 0.000060662 0.000108888 -0.000049648 0.000067248 0.000000172 103.5501 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)/rA:10ClSCCCHHHHH/rB:;s1;s2s3;s2s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000265654 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 14 CS[SG(CHClS),X(C2H4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 103.5501 0 1 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)/rA:10ClSCCCHHHHH/rB:;s1;s2s3;s2s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25588.inp" -scrdir="/scratch/" chk=000265654-Freq.chk nprocshared=4 mem=3GB #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 000265654 1 2 3 4 5 6 7 8 9 10 35 32 12 12 12 1 1 1 1 1 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000476 0.000156 0.004398 0.001437 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.119155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 266.1578490330 76 164 76 28 28 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 10 10 7 2.04e+00 60 F 0 0 0 0 0 0 0 0 0 0 103.5501 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)/rA:10ClSCCCHHHHH/rB:;s1;s2s3;s2s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; 0.000000 4.200461 0.000000 1.896741 2.454055 0.000000 2.898065 1.938319 1.538143 0.000000 2.898065 1.938319 1.538143 2.333576 0.000000 2.424457 2.946960 1.099975 2.202291 2.202291 0.000000 2.977232 2.524218 2.217833 1.099745 2.819830 3.106452 0.000000 3.500259 2.590511 2.259348 1.098266 3.281099 2.485528 1.820968 0.000000 3.500259 2.590510 2.259348 3.281099 1.098266 2.485528 3.892448 4.096470 0.000000 2.977232 2.524218 2.217833 2.819830 1.099745 3.106452 2.889129 3.892449 1.820968 0.000000 C3H5ClS CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 103.5501 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)/rA:10ClSCCCHHHHH/rB:;s1;s2s3;s2s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; 9.3157308 1.6122567 1.4444258 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. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 5371 LenC2= 1126 LenP2D= 3913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 6.57D-03 NBF= 52 24 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 52 24 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= 75 75 75 75 75 MxSgAt= 10 MxSgA2= 10. 1 = 1.15D-01 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A') (A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(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') Closed 1 0 1 -975.010665857882 -975.013551767611 -0.002885909729 -975.072735204599 -0.059183436988 -975.085678052667 -0.012942848068 -975.089510852851 -0.003832800185 -975.089548804094 -0.000037951243 -975.089549694961 -0.000000890867 -975.089550057219 -0.000000362257 -975.089500113514 0.000049943705 -975.089500186057 -0.000000072543 -975.089500180096 0.000000005961 -975.089500187965 -0.000000007869 -975.089500187990 -0.000000000025 -975.089500188007 -0.000000000016 -975.089500188007 0.000000000000 -975.089500188 15 9.721276553839e+02 -2.843412543350e+03 6.300375387446e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=6514068. IVT= 37062 IEndB= 37062 NGot= 402653184 MDV= 400421394 LenX= 400421394 LenY= 400415177 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 402653004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=6480295. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 5.60D-15 4.17D-09 XBig12= 1.39D+02 7.11D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.60D-15 4.17D-09 XBig12= 3.15D+01 1.93D+00. 24 vectors produced by pass 2 Test12= 5.60D-15 4.17D-09 XBig12= 3.72D-01 1.59D-01. 24 vectors produced by pass 3 Test12= 5.60D-15 4.17D-09 XBig12= 1.41D-03 7.75D-03. 20 vectors produced by pass 4 Test12= 5.60D-15 4.17D-09 XBig12= 7.09D-07 1.67D-04. 4 vectors produced by pass 5 Test12= 5.60D-15 4.17D-09 XBig12= 5.49D-11 1.28D-06. 1 vectors produced by pass 6 Test12= 5.60D-15 4.17D-09 XBig12= 8.93D-15 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 121 with 24 vectors. FullF1: Do perturbations 1 to 24. Isotropic polarizability for W= 0.000000 55.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 35.680 1.848 79.676 0.000 0.000 51.489 54.704 6.792 157.746 0.000 0.000 86.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT59.900S Sun Mar 4 22:28:39 2018 -100.69104 -88.09436 -9.98444 -9.94721 -9.94720 -9.16980 -7.69431 -6.99511 -6.98232 -6.98188 -5.71685 -5.71495 -5.70253 -0.81390 -0.73972 -0.63870 -0.60891 -0.52551 -0.46116 -0.41389 -0.38953 -0.37578 -0.34756 -0.32268 -0.29111 -0.26082 -0.25509 -0.20483 -0.04764 -0.03628 -0.00983 0.08770 0.09710 0.10517 0.15397 0.17116 0.19827 0.21743 0.24252 0.24468 0.28086 0.28341 0.31126 0.33726 0.35274 0.38235 0.41290 0.48219 0.58051 0.58867 0.60219 0.65562 0.70364 0.71517 0.80506 0.89566 0.89745 0.95084 1.01141 1.05496 1.11946 1.13821 1.24508 5.11592 5.12938 5.13766 5.89635 5.90035 5.91719 7.30479 8.66571 22.43392 22.53094 22.59372 191.53250 217.54094 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl S C C C H H H H H -0.076330 0.148543 -0.281870 -0.602299 -0.602299 0.296950 0.284127 0.274526 0.274526 0.284127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl S C C C -0.076330 0.148543 0.015080 -0.043646 -0.043646 0.00000 1-A'. 2.03883272e-01 1.85847108e-01 -1.76525461e-14 3.56796997e+01 1.84789685e+00 7.96759925e+01 -3.05628625e-08 5.48372694e-08 5.14889179e+01 -11.2424 0.0037 0.0038 0.0043 11.0667 11.7417 120.5357 245.5443 327.1177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A'|A"|A'|A'|A"|A'|A'|A"|A'|A'|A"|A"|A'|A"|A'|A'|A"|A"|A'|A"|A'|A'|A"|A' 120.5079 245.5439 327.1177 435.0147 593.6536 601.8801 703.8272 847.6144 934.0120 960.0561 992.9302 1091.1631 1134.5928 1179.4540 1195.6389 1244.6267 1295.7612 1443.3926 1460.8174 3061.7978 3063.3247 3101.5688 3152.8564 3156.5398 4.2830 4.7556 7.0995 2.6387 6.2515 5.7991 5.2298 1.2408 1.3098 2.6493 1.0237 3.5297 1.3003 1.2114 1.3843 1.2089 1.3174 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