Gaussian 09 GINC-KIMIK2123 CBGUSER 000029350 EM64L-G09RevD.01 3-May-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 213.0632999999999 0 1 AuxInfo=1/0/N:8,10,7,6,12,5,11,9,2,1,4,3/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,11.2,12.1/rA:17ClClS1N2C3CC3C3C3C3C3C2HHHHH/rB:;;;;s4s5;s5;s5;s1s7;s8;s2s9s10;s3s4;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27991.inp" -scrdir="/scratch/" chk=000029350.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 000029350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 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 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 R16 R17 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 9 11 12 6 12 6 7 8 13 14 9 15 10 16 11 11 17 1.729 1.7286 1.5927 1.4683 1.173 1.4912 1.395 1.3949 1.0999 1.1002 1.395 1.0878 1.3948 1.0868 1.395 1.3949 1.0871 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 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 6 6 6 7 4 4 4 5 5 13 5 5 9 5 5 10 1 1 7 8 8 11 2 2 9 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 7 8 8 5 13 14 13 14 14 9 15 15 10 16 16 7 11 11 11 17 17 9 10 10 114.7139 119.991 120.0092 119.9998 112.2821 110.1819 110.4804 109.0476 108.9018 105.7219 119.9927 119.7405 120.2667 120.0082 120.7002 119.2914 117.8092 122.1923 119.9984 119.9951 119.0205 120.9844 122.179 117.8152 120.0058 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 A26 A27 3 3 12 12 4 4 14 14 -1 -2 181.1208 estimate D2E/DX2|estimate D2E/DX2 180.616 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 12 12 12 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 1 1 7 7 8 8 17 17 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 13 14 4 13 14 4 13 14 9 15 9 15 10 16 10 16 1 11 1 11 11 17 11 17 2 10 2 10 2 9 2 9 -177.0599 61.179 -55.2735 -89.915 32.4909 147.4027 89.9955 -147.5987 -32.6869 179.9109 0.0326 0.0004 -179.8779 -179.9137 -0.051 -0.0033 179.8594 179.8726 -0.002 -0.2497 179.8757 0.0077 179.9721 -179.8569 0.1075 0.1027 -179.8625 179.9716 0.0064 -179.976 -0.0093 0.0603 -179.973 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 87 102 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 17 17 17 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= 4465 NPrTT= 21585 LenC2= 3843 LenP2D= 12653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.95D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00135 0.00726 0.01851 0.02070 0.02137 0.02149 0.02166 0.02167 0.02208 0.02248 0.03180 0.05745 0.06076 0.06724 0.12371 0.14884 0.15344 0.15638 0.15977 0.16341 0.19022 0.22289 0.22961 0.24296 0.24476 0.24703 0.25028 0.26365 0.32637 0.33502 0.34065 0.35048 0.35139 0.35270 0.38106 0.41443 0.42560 0.43777 0.45555 0.46145 0.47994 0.48748 0.58876 1.95337 RFO step: Lambda=-7.07579140D-06. 1 2 3 4 5 6 7 8 9 10 11 12 13 0.00178030 0.00004408 0.00004380 0.00004352 0.00004324 0.00004296 0.00004268 0.00004239 0.00004209 0.00004178 0.00004144 0.00004102 0.00003990 0.00707572 0.00705586 0.00703610 0.00701644 0.00699687 0.00697737 0.00695793 0.00693852 0.00691908 0.00689948 0.00687927 0.00685293 0.61859168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000954 0.000239 0.008658 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.659839e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 9 11 12 6 12 6 7 8 13 14 9 15 10 16 11 11 17 1.8107 1.8087 1.6338 1.4211 1.2044 1.5348 1.4153 1.4122 1.1098 1.1099 1.4074 1.0958 1.4125 1.0937 1.4126 1.4086 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = 0.001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 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 6 6 6 7 4 4 4 5 5 13 5 5 9 5 5 10 1 1 7 8 8 11 2 2 9 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 7 8 8 5 13 14 13 14 14 9 15 15 10 16 16 7 11 11 11 17 17 9 10 10 179.8494 117.7719 122.8154 119.4121 114.4465 108.8517 108.8581 109.0402 108.9876 106.3486 120.2152 120.8649 118.9199 120.2789 120.3469 119.3742 118.4872 121.2298 120.283 120.1468 120.5205 119.3326 121.3755 118.9606 119.6639 -DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0 A26 3 12 4 14 -1 180.0902 -DE/DX|=|-0.0003 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 12 12 12 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 1 1 7 7 8 8 17 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 13 14 4 13 14 4 13 14 9 15 9 15 10 16 10 16 1 11 1 11 11 17 11 17 2 10 2 10 2 9 2 -11.7505 -134.0191 110.4545 -178.7889 -56.6231 59.0766 1.4932 123.659 -120.6413 -179.8232 0.1578 -0.0953 179.8856 179.766 -0.2816 0.0526 -179.995 -179.9131 0.0268 0.1056 -179.9545 0.059 179.9657 -179.8938 0.0128 0.1227 -179.9768 -179.8155 0.085 179.7752 -0.1277 -0.1325 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0632999999999 AuxInfo=1/0/N:8,10,7,6,12,5,11,9,2,1,4,3/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,11.2,12.1/rA:17ClClS1N2C3CC3C3C3C3C3C2HHHHH/rB:;;;;s4s5;s5;s5;s1s7;s8;s2s9s10;s3s4;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.236716 0.000000 8.358280 9.444479 0.000000 5.814211 6.703429 2.765545 0.000000 3.987212 4.517580 5.039992 2.457679 0.000000 5.173730 6.008700 3.645628 1.468312 1.491239 0.000000 2.680676 4.026584 5.861326 3.292009 1.394967 2.499878 0.000000 4.518027 3.986621 5.808896 3.292932 1.394946 2.500088 2.416133 0.000000 1.729034 2.739039 7.186818 4.520782 2.416076 3.781716 1.394979 2.789772 0.000000 4.027086 2.680304 7.143989 4.521373 2.416060 3.781768 2.789981 1.394765 2.416151 0.000000 2.739604 1.728600 7.745297 5.023870 2.789754 4.280993 2.416136 2.415855 1.394956 1.394893 0.000000 6.870124 7.862031 1.592707 1.172993 3.513925 2.229802 4.348477 4.318827 5.636953 5.614003 6.170735 0.000000 5.130858 6.461310 3.745674 2.116585 2.122267 1.099857 2.628925 3.339481 3.995834 4.495189 4.755396 2.570529 0.000000 5.992180 6.441164 3.689439 2.120534 2.120626 1.100152 3.337443 2.627675 4.492995 3.994026 4.753230 2.537541 1.753786 0.000000 2.812454 4.896839 5.657626 3.357840 2.152863 2.702394 1.087814 3.400210 2.158472 3.877785 3.403765 4.262130 2.433932 3.667357 0.000000 5.604834 4.827174 5.578095 3.375241 2.162186 2.719155 3.405697 1.086810 3.876522 2.147041 3.395955 4.225226 3.684935 2.451394 4.303541 0.000000 4.904093 2.824932 7.845145 5.318579 3.394547 4.643314 3.877004 2.144394 3.407870 1.087139 2.165396 6.363360 5.432617 4.682067 4.964779 2.453887 0.000000 1.6304547 0.2261797 0.2027901 -9.98335 -9.98285 -9.97138 -9.93750 -9.93455 -9.93434 -9.92931 -9.20348 -9.20304 -7.70292 -7.02912 -7.02868 -7.01537 -7.01494 -7.01455 -7.01410 -5.72584 -5.71812 -5.71489 -0.93602 -0.86570 -0.81345 -0.79784 -0.74888 -0.72023 -0.69627 -0.65057 -0.58778 -0.55560 -0.50394 -0.48494 -0.47716 -0.44255 -0.42657 -0.41939 -0.40973 -0.40566 -0.39193 -0.37517 -0.35732 -0.33795 -0.33097 -0.32147 -0.31053 -0.29424 -0.27722 -0.25432 -0.24699 -0.23240 -0.22967 -0.08429 -0.06665 -0.05865 -0.02612 -0.02227 0.04040 0.04598 0.07261 0.08715 0.10131 0.11998 0.13027 0.14408 0.15164 0.15813 0.17890 0.19978 0.23345 0.23780 0.24530 0.25835 0.26892 0.28921 0.30563 0.31160 0.31591 0.32507 0.33826 0.34360 0.35606 0.36765 0.37491 0.37853 0.38472 0.39979 0.41829 0.43095 0.44110 0.47988 0.48792 0.49904 0.50858 0.51682 0.55679 0.56634 0.60155 0.60711 0.61906 0.63350 0.64499 0.64803 0.66154 0.67588 0.70724 0.70845 0.72297 0.73071 0.77642 0.81780 0.84054 0.87210 0.89814 0.93106 0.94005 0.96835 0.99474 1.03646 1.06816 1.07871 1.14548 1.19160 1.28585 1.30789 1.38846 1.44217 5.08497 5.08942 5.17928 5.84200 5.84209 5.87675 5.87937 5.90489 5.94221 7.33407 8.77535 8.92805 22.26545 22.43705 22.49050 22.54960 22.59626 22.64908 22.67128 22.77948 31.48312 191.56737 217.68250 217.85289 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72271 -100.72227 -88.10005 -14.04576 -9.99850 -9.98335 -9.98285 -9.97138 -9.93750 -9.93455 -9.93434 -9.92931 -9.20348 -9.20304 -7.70292 -7.02912 -7.02868 -7.01537 -7.01494 -7.01455 -7.01410 -5.72584 -5.71812 -5.71489 -0.93602 -0.86570 -0.81345 -0.79784 -0.74888 -0.72023 -0.69627 -0.65057 -0.58778 -0.55560 -0.50394 -0.48494 -0.47716 -0.44255 -0.42657 -0.41939 -0.40973 -0.40566 -0.39193 -0.37517 -0.35732 -0.33795 -0.33097 -0.32147 -0.31053 -0.29424 -0.27722 -0.25432 -0.24699 -0.23240 -0.22967 -0.08429 -0.06665 -0.05865 -0.02612 -0.02227 0.04040 0.04598 0.07261 0.08715 0.10131 0.11998 0.13027 0.14408 0.15164 0.15813 0.17890 0.19978 0.23345 0.23780 0.24530 0.25835 0.26892 0.28921 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-0.86584 0.51433 0.72952 1.99944 -0.03468 0.30406 2.05572 -1.80061 -1.75743 -0.88018 2.55665 1.86233 -0.00866 -0.00563 0.01703 -0.02808 0.02828 0.00016 0.05691 -0.06458 -0.07994 -0.02231 -0.23459 0.13070 -0.04737 0.00333 0.03932 -0.14732 -0.10096 -0.02376 0.00899 0.08582 -0.00106 -0.00363 -0.04988 0.02490 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22403 0.97457 1.00962 1.09170 0.91957 1.79804 1.78827 1.80228 0.22714 0.22801 0.22747 0.86976 0.74504 0.91634 0.81962 0.63283 0.95328 0.74382 1.22403 0.97454 1.00972 1.09129 0.91885 1.78362 1.80346 1.80153 0.22832 0.22676 0.22754 0.68624 0.93844 0.90667 0.53498 0.92665 0.93839 0.74106 1.22733 0.97769 1.00885 1.09121 0.82290 1.79051 1.80568 1.79986 0.21337 0.20983 0.21095 0.58530 0.79044 0.71182 0.26213 0.83988 0.72695 1.15954 0.83051 0.88197 0.60790 1.00727 1.00887 0.99609 -0.05205 0.25293 0.17198 1.17432 0.81393 0.76026 0.33381 0.90544 0.92608 0.78690 -0.17537 -0.26909 0.18430 1.17424 0.81412 0.73264 0.74075 0.88166 0.98551 0.80781 0.06622 0.27408 0.11503 1.17433 0.81397 0.75233 0.52541 0.90232 0.95268 0.78386 0.03894 0.20921 0.22101 1.17435 0.81402 0.75444 0.53318 0.92311 0.93937 0.77188 0.11997 0.14310 0.23475 1.17433 0.81390 0.74533 0.62638 0.91313 0.84047 0.85459 0.01875 -0.12043 0.23631 1.17435 0.81404 0.75488 0.49733 0.92089 0.93461 0.77671 0.00594 0.09844 0.21697 1.17433 0.81392 0.74560 0.63830 0.80785 0.94954 0.85084 -0.03484 -0.03649 0.23109 1.17457 0.81383 0.81651 0.51386 1.01216 0.82441 0.74180 0.04978 0.21100 0.24243 0.51513 0.23802 0.51492 0.24020 0.51422 0.22012 0.51820 0.23303 0.51421 0.22261 0.2475 -1.3006 1.9046 2.3196 -105.8006 -84.5706 -91.1347 1.8236 3.9249 0.4226 -11.9653 9.2647 2.7006 1.8236 3.9249 0.4226 -17.2895 -44.8630 10.1222 5.2728 -19.3084 12.1696 11.1786 -9.6701 4.9670 -0.7784 -5666.9144 -733.8617 -173.1603 45.1323 -6.0515 54.0352 -1.7669 -31.2725 -3.2975 -1024.9361 -921.2909 -163.6027 -1.1656 -5.2524 13.5911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0632999999999 AuxInfo=1/0/N:8,10,7,6,12,5,11,9,2,1,4,3/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,11.2,12.1/rA:17ClClS1N2C3CC3C3C3C3C3C2HHHHH/rB:;;;;s4s5;s5;s5;s1s7;s8;s2s9s10;s3s4;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.293073 0.000000 9.178145 8.889980 0.000000 6.538335 6.916216 2.838138 0.000000 4.101361 4.640390 5.082864 2.486024 0.000000 5.287461 6.174409 4.259211 1.421116 1.534763 0.000000 2.773133 4.123450 6.472443 3.771303 1.415299 2.526421 0.000000 4.627471 4.101768 4.859571 2.890370 1.412222 2.588257 2.441420 0.000000 1.810700 2.815510 7.453362 4.932910 2.447159 3.832017 1.407378 2.817121 0.000000 4.120624 2.778985 6.111382 4.302779 2.449682 3.877754 2.819467 1.412467 2.439117 0.000000 2.815383 1.808657 7.303886 5.151075 2.831963 4.365769 2.445652 2.444951 1.412604 1.408634 0.000000 7.644008 7.693579 1.633836 1.204353 3.546131 2.625467 4.900986 3.592055 5.971272 4.959699 6.000409 0.000000 5.383406 6.606527 4.740527 2.066516 2.167608 1.109813 2.785291 3.313082 4.124911 4.502466 4.829374 3.164235 0.000000 5.402885 6.604456 4.737128 2.066657 2.166985 1.109894 2.801543 3.295730 4.134519 4.488095 4.826528 3.164018 1.776792 0.000000 2.871407 4.977211 6.944327 4.124748 2.189749 2.724733 1.095772 3.441861 2.161705 3.915069 3.430507 5.319655 2.702160 2.733773 0.000000 5.721124 4.948288 3.943650 2.547605 2.179702 2.817848 3.436938 1.093654 3.910724 2.169465 3.430763 2.899598 3.603737 3.577535 4.354471 0.000000 4.980898 2.889491 6.323317 4.952826 3.443190 4.766855 3.913184 2.181851 3.427112 1.093748 2.165650 5.403214 5.427269 5.407540 5.008725 2.504397 0.000000 1.4781759 0.2248407 0.1954031 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= 142 142 142 142 142 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4465 NPrTT= 21585 LenC2= 3838 LenP2D= 12599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.34D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 144 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1679.79135439815 -1679.67570221268 0.115652185465 -1679.89619172053 -0.220489507847 -1679.92113859782 -0.024946877290 -1679.99318306434 -0.072044466520 -1679.99702507234 -0.003842008000 -1679.99805920006 -0.001034127721 -1679.99809225551 -0.000033055453 -1679.99809893676 -0.000006681248 -1679.99827878014 -0.000179843380 -1679.99827842948 0.000000350665 -1679.99827852054 -0.000000091065 -1679.99827900815 -0.000000487610 -1679.99827909020 -0.000000082044 -1679.99827909387 -0.000000003674 -1679.99827909407 -0.000000000197 -1679.99827909408 -0.000000000009 -1679.99827909405 0.000000000023 -1679.99827909 18 1.675644930059e+03 -5.678077292949e+03 1.470309466915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181828. IVT= 91888 IEndB= 91888 NGot= 4160749568 MDV= 4089429601 LenX= 4089429601 LenY= 4089405444 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.73681666e-02 -5.11688391e-01 7.49346839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.023468793 0.030986844 -0.002997863 -0.038517077 -0.002451175 -0.007458689 0.023442709 0.001229550 0.001738177 -0.107747693 -0.005942531 -0.004111487 0.005520667 0.000995027 0.001113869 -0.026868855 -0.001240602 0.015989594 0.003840993 0.002542204 0.001326952 -0.001114617 -0.008318982 -0.000084309 0.014227332 -0.010156076 0.001976876 0.004481909 -0.010761857 -0.000064166 0.015614389 -0.003721943 0.002736387 0.124861750 0.007794872 -0.009220754 0.003088944 0.005659295 0.000022781 0.003853559 -0.004753228 -0.000458597 0.000098112 0.005083570 0.000118772 0.003896527 -0.004258727 0.000436782 -0.005209855 -0.002686241 -0.001064326 0.124861750 0.025440118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1680.03324254221 -1680.03496211551 -0.001719573303 -1680.03496862344 -0.000006507928 -1680.03496834120 0.000000282242 -1680.03497124293 -0.000002901733 -1680.03512840075 -0.000157157814 -1680.03512839652 0.000000004223 -1680.03512803444 0.000000362083 -1680.03512859067 -0.000000556232 -1680.03512861170 -0.000000021030 -1680.03512861212 -0.000000000417 -1680.03512861214 -0.000000000016 -1680.03512861211 0.000000000029 -1680.03512861 13 1.674629788833e+03 -5.642839969960e+03 1.453262936576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181828. IVT= 91888 IEndB= 91888 NGot= 4160749568 MDV= 4089429601 LenX= 4089429601 LenY= 4089405444 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 V V V V V V V V V V V V V V V V V V V V V -100.724238 -100.722420 -88.084009 -14.057125 -10.011097 -9.997790 -9.996758 -9.993912 -9.958578 -9.947823 -9.945600 -9.940180 -9.203147 -9.201324 -7.685570 -7.029295 -7.027487 -7.015102 -7.014474 -7.013273 -7.012639 -5.709709 -5.698887 -5.698655 -0.905862 -0.849689 -0.795635 -0.793325 -0.751943 -0.711985 -0.699158 -0.672508 -0.589481 -0.574180 -0.516169 -0.488524 -0.458802 -0.452787 -0.439451 -0.421814 -0.411645 -0.392529 -0.385884 -0.370764 -0.354807 -0.353891 -0.344247 -0.314065 -0.306219 -0.295936 -0.276889 -0.252097 -0.238142 -0.225928 -0.222679 -0.077153 -0.068764 -0.058289 -0.036556 -0.033162 0.001135 0.024596 0.057797 0.063807 0.088320 0.105002 0.128788 0.135641 0.144563 0.168806 0.173400 0.181394 0.190320 0.208067 0.234852 0.256617 0.262818 0.270587 0.306978 0.312703 0.319783 0.327160 0.328907 0.338746 0.350964 0.367759 0.373563 0.377208 0.380009 0.388756 0.400296 0.416566 0.427523 0.439118 0.478498 0.488208 0.506264 0.519471 0.570653 0.572772 0.591338 0.597675 0.611010 0.638958 0.644433 0.663612 0.675488 0.688260 0.705329 0.710437 0.736756 0.783654 0.812858 0.826707 0.835442 0.872212 0.894512 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-0.00030 -0.00023 0.04063 -0.06563 -0.08656 -0.04823 -0.23384 0.15190 -0.05357 -0.02453 0.01902 -0.11914 -0.12456 -0.01685 0.02604 0.09602 0.03319 -0.00892 -0.04946 0.02943 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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0.92310 1.79174 1.79545 1.80009 0.22799 0.22797 0.22770 0.78518 0.82974 0.88762 0.73497 0.81788 0.91134 0.74384 1.22400 0.97483 1.00995 1.09323 0.92167 1.78431 1.80211 1.80087 0.22864 0.22736 0.22762 0.68993 0.91549 0.89786 0.59998 0.93493 0.92334 0.74107 1.22731 0.97792 1.00872 1.09295 0.82409 1.79551 1.79807 1.80153 0.21211 0.21160 0.21088 0.65298 0.68631 0.73179 0.52847 0.62636 0.74463 1.15906 0.83124 0.83837 0.47927 1.02863 1.03959 1.05108 -0.00899 0.08309 0.21866 1.17440 0.81403 0.75906 0.38399 0.88074 0.86929 0.83189 -0.14327 -0.06605 0.05560 1.17424 0.81429 0.73073 0.67389 0.82463 0.90229 0.94381 0.07084 0.15548 0.17757 1.17434 0.81405 0.74805 0.54601 0.89302 0.88849 0.84809 -0.03756 0.21118 0.21986 1.17437 0.81406 0.75147 0.56177 0.93028 0.86617 0.82193 0.14143 0.15931 0.17825 1.17445 0.81393 0.74154 0.67839 0.85249 0.83973 0.85382 0.00166 0.01396 0.10271 1.17439 0.81407 0.75556 0.51767 0.90048 0.87626 0.83555 -0.04681 0.16550 0.20201 1.17445 0.81396 0.74281 0.66960 0.79632 0.89132 0.86090 -0.00226 0.03898 0.11460 1.17456 0.81429 0.80183 0.67659 0.88585 0.84910 0.80715 0.19224 0.19154 0.20610 0.50653 0.23580 0.50641 0.23514 0.51022 0.23253 0.51176 0.22743 0.50986 0.22625 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S N C C C C C C C C H H H H H -0.006533 0.000058 0.127705 0.280002 0.440313 -0.467774 -0.305507 -0.399028 -0.072678 -0.194682 -0.100680 -0.599258 0.257669 0.258449 0.257253 0.260805 0.263888 0.00000 1.64847353e-02 6.16926239e-01 5.19131884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0419 1.5681 1.3195 2.0498 -113.0119 -89.6707 -88.2556 9.6465 5.0755 3.4026 -16.0325 7.3087 8.7238 9.6465 5.0755 3.4026 -5.5332 84.8665 -7.7100 6.9345 57.7240 6.1143 18.9916 27.6326 -5.9371 -2.5307 -5646.6688 -894.9130 -429.3508 648.7631 138.0209 540.0085 -202.4340 108.0385 -213.7291 -1062.7601 -947.3209 -210.2870 -73.3362 35.7931 176.7087 0 -1680.0351286 7.89E-9 3.31E-4 -11.9197723,5.4338661,6.4859063,7.1719042,3.7735269,2.5297266 C01 [X(C8H5Cl2N1S1)] 0.0164847 0.6169262 0.5191319 @ 0.000026223 -0.000006049 -0.000011159 0.000023494 -0.000043300 0.000044379 -0.000013209 0.000755609 0.000329468 -0.000493863 -0.000004220 -0.000154444 0.000436819 -0.000063298 0.000216919 -0.000165184 0.000759483 0.000314826 0.000138402 0.000095546 0.000126432 -0.000111732 -0.000073752 -0.000081055 -0.000245422 -0.000047346 -0.000162538 0.000284762 -0.000011663 -0.000088594 -0.000090071 0.000205157 0.000138030 0.000453296 -0.001606598 -0.000691751 -0.000245598 -0.000030814 0.000077018 -0.000108087 0.000057073 -0.000048148 -0.000002898 -0.000022514 -0.000067034 0.000120058 0.000034826 0.000046548 -0.000006989 0.000001860 0.000011101 213.0632999999999 AuxInfo=1/0/N:8,10,7,6,12,5,11,9,2,1,4,3/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,11.2,12.1/rA:17ClClS1N2C3CC3C3C3C3C3C2HHHHH/rB:;;;;s4s5;s5;s5;s1s7;s8;s2s9s10;s3s4;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000029350 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H5Cl2NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.0632999999999 0 1 AuxInfo=1/0/N:8,10,7,6,12,5,11,9,2,1,4,3/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,11.2,12.1/rA:17ClClS1N2C3CC3C3C3C3C3C2HHHHH/rB:;;;;s4s5;s5;s5;s1s7;s8;s2s9s10;s3s4;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28844.inp" -scrdir="/scratch/" chk=000029350-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 000029350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 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 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| 0.001596 0.000331 0.177871 0.040503 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.702084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.9120938614 154 344 154 55 55 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0632999999999 AuxInfo=1/0/N:8,10,7,6,12,5,11,9,2,1,4,3/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,11.2,12.1/rA:17ClClS1N2C3CC3C3C3C3C3C2HHHHH/rB:;;;;s4s5;s5;s5;s1s7;s8;s2s9s10;s3s4;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.293072 0.000000 9.178145 8.889980 0.000000 6.538336 6.916217 2.838139 0.000000 4.101361 4.640390 5.082865 2.486025 0.000000 5.287461 6.174409 4.259211 1.421116 1.534763 0.000000 2.773133 4.123450 6.472443 3.771304 1.415298 2.526421 0.000000 4.627471 4.101768 4.859572 2.890371 1.412223 2.588257 2.441420 0.000000 1.810700 2.815510 7.453362 4.932911 2.447158 3.832018 1.407378 2.817121 0.000000 4.120624 2.778985 6.111382 4.302780 2.449682 3.877754 2.819467 1.412467 2.439117 0.000000 2.815383 1.808657 7.303887 5.151076 2.831963 4.365769 2.445651 2.444951 1.412604 1.408634 0.000000 7.644009 7.693580 1.633836 1.204354 3.546133 2.625468 4.900986 3.592056 5.971273 4.959700 6.000410 0.000000 5.383407 6.606527 4.740526 2.066515 2.167608 1.109812 2.785292 3.313082 4.124911 4.502466 4.829374 3.164235 0.000000 5.402886 6.604457 4.737128 2.066657 2.166985 1.109894 2.801543 3.295730 4.134520 4.488096 4.826529 3.164018 1.776792 0.000000 2.871407 4.977211 6.944328 4.124749 2.189749 2.724733 1.095772 3.441862 2.161705 3.915069 3.430507 5.319656 2.702161 2.733774 0.000000 5.721124 4.948288 3.943650 2.547606 2.179703 2.817848 3.436938 1.093654 3.910724 2.169465 3.430763 2.899599 3.603737 3.577535 4.354471 0.000000 4.980898 2.889491 6.323317 4.952827 3.443190 4.766856 3.913184 2.181851 3.427112 1.093748 2.165650 5.403215 5.427269 5.407540 5.008726 2.504397 0.000000 C8H5Cl2NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0632999999999 AuxInfo=1/0/N:8,10,7,6,12,5,11,9,2,1,4,3/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,11.2,12.1/rA:17ClClS1N2C3CC3C3C3C3C3C2HHHHH/rB:;;;;s4s5;s5;s5;s1s7;s8;s2s9s10;s3s4;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;; 1.4781760 0.2248406 0.1954031 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= 4465 NPrTT= 21585 LenC2= 3838 LenP2D= 12599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.34D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1679.88777439997 -1679.86482368272 0.022950717247 -1679.92178742816 -0.056963745439 -1679.82605210794 0.095735320218 -1680.02850506374 -0.202452955802 -1680.03291698511 -0.004411921365 -1680.03492986884 -0.002012883734 -1680.03496220012 -0.000032331275 -1680.03496673883 -0.000004538715 -1680.03511493530 -0.000148196471 -1680.03511456824 0.000000367068 -1680.03511493834 -0.000000370100 -1680.03511519921 -0.000000260870 -1680.03511522971 -0.000000030499 -1680.03511523374 -0.000000004038 -1680.03511523384 -0.000000000098 -1680.03511523385 -0.000000000005 -1680.03511523382 0.000000000024 -1680.03511523 18 1.674629701335e+03 -5.642839829515e+03 1.453262919085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181768. IVT= 91828 IEndB= 91828 NGot= 402653184 MDV= 331333277 LenX= 331333277 LenY= 331309120 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= 11935 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095323. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.01D-14 1.85D-09 XBig12= 4.35D+02 9.37D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.01D-14 1.85D-09 XBig12= 2.11D+02 4.18D+00. 51 vectors produced by pass 2 Test12= 1.01D-14 1.85D-09 XBig12= 1.59D+00 1.74D-01. 51 vectors produced by pass 3 Test12= 1.01D-14 1.85D-09 XBig12= 3.23D-03 1.18D-02. 46 vectors produced by pass 4 Test12= 1.01D-14 1.85D-09 XBig12= 1.61D-06 2.22D-04. 14 vectors produced by pass 5 Test12= 1.01D-14 1.85D-09 XBig12= 2.02D-10 2.47D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.85D-09 XBig12= 4.24D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 266 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.872 -20.965 122.308 -0.082 -0.036 49.334 392.745 -76.709 260.712 0.027 -0.269 70.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT515.299S Wed May 3 07:13:43 2017 -100.72424 -100.72242 -88.08402 -14.05713 -10.01110 -9.99779 -9.99675 -9.99391 -9.95857 -9.94782 -9.94560 -9.94017 -9.20315 -9.20132 -7.68558 -7.02930 -7.02749 -7.01511 -7.01448 -7.01327 -7.01264 -5.70972 -5.69889 -5.69866 -0.90586 -0.84969 -0.79563 -0.79332 -0.75194 -0.71199 -0.69916 -0.67251 -0.58948 -0.57418 -0.51617 -0.48852 -0.45880 -0.45278 -0.43945 -0.42181 -0.41164 -0.39253 -0.38588 -0.37076 -0.35481 -0.35389 -0.34425 -0.31406 -0.30622 -0.29593 -0.27689 -0.25210 -0.23814 -0.22593 -0.22268 -0.07715 -0.06877 -0.05828 -0.03656 -0.03316 0.00114 0.02460 0.05780 0.06382 0.08833 0.10501 0.12879 0.13566 0.14457 0.16881 0.17341 0.18139 0.19040 0.20808 0.23484 0.25665 0.26282 0.27061 0.30696 0.31269 0.31978 0.32717 0.32890 0.33875 0.35095 0.36778 0.37360 0.37721 0.38003 0.38876 0.40029 0.41657 0.42751 0.43911 0.47848 0.48819 0.50628 0.51947 0.57066 0.57277 0.59135 0.59767 0.61102 0.63900 0.64444 0.66361 0.67550 0.68826 0.70532 0.71044 0.73673 0.78366 0.81286 0.82670 0.83543 0.87221 0.89450 0.93443 0.95324 0.96777 1.02947 1.03904 1.04786 1.11432 1.15675 1.20214 1.23939 1.28584 1.38014 1.41819 5.10340 5.10398 5.17742 5.83873 5.84178 5.87539 5.88086 5.90372 5.94000 7.34498 8.73035 8.88931 22.23945 22.37663 22.48340 22.53273 22.56481 22.61708 22.66058 22.74827 31.45426 191.57527 217.62481 217.80212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S N C C C C C C C C H H H H H -0.006536 0.000049 0.127770 0.279899 0.440260 -0.467604 -0.305437 -0.399005 -0.072688 -0.194714 -0.100707 -0.599299 0.257647 0.258423 0.257258 0.260786 0.263898 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S N C C C C C C C C -0.006536 0.000049 0.127770 0.279899 0.440260 0.048465 -0.048179 -0.138219 -0.072688 0.069184 -0.100707 -0.599299 0.00000 1.51515052e-01 -7.91497553e-01 2.70668101e-02 2.10871636e+02 -2.09651815e+01 1.22308281e+02 -8.20936075e-02 -3.56249993e-02 4.93339360e+01 -9.5409 -6.2739 -3.8070 -0.0032 -0.0023 -0.0022 4.2235 12.8301 75.0319 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 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 -5.8650 12.3982 74.9828 98.5251 153.9064 166.3799 181.9652 255.1904 292.6972 331.3688 395.3510 397.3216 426.7028 435.3915 482.5684 539.6308 630.2774 660.5716 694.0526 703.0333 817.2403 835.8609 870.7338 955.9732 985.6610 1003.3253 1120.1096 1131.4735 1150.3899 1204.7547 1251.3595 1259.9861 1310.7439 1378.2925 1390.7728 1456.0682 1465.3009 1575.7446 1601.6044 2219.0768 2954.1380 2993.9652 3142.8866 3159.9520 3178.1810 15.0383 8.6046 4.5055 4.2675 10.4249 4.3772 29.8401 16.2177 5.1903 9.3334 12.4347 12.6540 8.2289 3.0281 9.0215 4.3196 6.0125 7.5018 3.7366 7.1494 1.2924 6.0579 1.3704 1.4138 1.7502 5.5437 2.0570 6.5324 1.5461 2.4848 1.0612 1.4978 1.6678 5.7500 2.3096 1.6027 1.5038 7.5853 6.3703 12.2250 1.0576 1.1013 1.0923 1.0885 1.0971 0.0003 0.0008 0.0149 0.0244 0.1455 0.0714 0.5821 0.6223 0.2620 0.6038 1.1451 1.1770 0.8828 0.3382 1.2378 0.7411 1.4072 1.9287 1.0605 2.0819 0.5086 2.4937 0.6122 0.7613 1.0019 3.2880 1.5206 4.9273 1.2055 2.1249 0.9790 1.4010 1.6882 6.4358 2.6320 2.0020 1.9023 11.0967 9.6277 35.4685 5.4378 5.8164 6.3572 6.4037 6.5291 0.4157 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