Gaussian 09 GINC-KIMIK2023 CBGUSER 000178193 EM64L-G09RevD.01 14-Sep-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 200.56940959999997 0 1 AuxInfo=1/0/N:8,10,11,9,1,3,4,5,7,6,2/E:(6,7,8)/CRV:1.3,2.3,3.3,10.2/rA:13ClSFFFN2NC3CC3C3HH/rB:;;;;;;s6;s3s4s5s8;s1s2s8;s2s6s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11455.inp" -scrdir="/scratch/" chk=000178193.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178193 1 2 3 4 5 6 7 8 9 10 11 12 13 35 32 19 19 19 14 14 12 12 12 12 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 0 1 1 1 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 5 6 6 7 7 7 8 8 10 10 11 9 9 9 8 11 11 12 13 9 10 1.7091 1.7149 1.716 1.3715 1.3713 1.3702 1.3812 1.3145 1.3597 1.0146 1.0147 1.4778 1.3792 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 10 8 11 11 12 6 6 9 3 3 3 4 4 5 1 1 2 2 2 6 2 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 12 13 13 9 10 10 4 5 8 5 8 8 2 8 8 6 7 7 89.1787 108.856 121.794 121.7746 116.4314 117.8091 115.9051 126.2857 104.5087 104.9636 114.1464 104.9711 114.1127 113.1476 120.852 129.544 109.604 116.4562 119.2699 124.2739 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 11 11 10 10 11 11 8 8 12 12 13 13 6 6 6 10 10 10 6 6 9 9 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 11 11 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 1 8 6 7 9 10 2 7 2 6 2 6 3 4 5 3 4 5 1 2 1 2 -179.9655 0.0545 -0.0485 -179.976 179.951 0.0193 0.026 179.9495 -0.0458 -179.9672 179.9689 0.0475 -179.9151 -59.8195 60.125 0.0086 120.1042 -119.9513 179.9681 -0.0542 0.0431 -179.9792 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 65 100 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 13 13 13 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= 15460 LenC2= 2752 LenP2D= 9342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.58D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01059 0.01615 0.02010 0.02088 0.02199 0.02225 0.02225 0.02290 0.10029 0.10643 0.11431 0.14538 0.16180 0.21435 0.25000 0.25000 0.25071 0.25455 0.25903 0.27409 0.28595 0.32273 0.35449 0.36327 0.45181 0.45241 0.47754 0.49518 0.50779 0.51023 0.53154 0.55723 0.63673 RFO step: Lambda=-1.09469659D-06. 1 2 0.00078214 0.00000067 0.00000057 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.35947 3.44403 3.49896 2.66221 2.67817 2.67823 2.65014 2.49972 2.58926 1.91894 1.92505 2.83385 2.61522 1.50505 1.95802 2.13716 2.05616 2.08986 2.02150 2.02669 2.23499 1.86143 1.86149 1.97694 1.85037 1.95284 1.95278 2.05865 2.28997 1.93456 2.00045 2.10436 2.17838 -3.14155 0.00055 -0.00049 3.14146 -3.14146 0.00017 0.00029 3.14151 -0.00026 -3.14146 3.14141 0.00021 -3.14089 -1.03612 1.03749 0.00066 2.10544 -2.10414 -3.14154 -0.00054 0.00010 3.14109 -0.00001 -0.00043 0.00012 0.00016 0.00010 0.00010 -0.00008 0.00005 0.00005 0.00004 -0.00001 0.00020 0.00037 0.00008 0.00004 -0.00002 0.00008 -0.00006 -0.00005 -0.00009 0.00015 0.00003 0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00016 -0.00020 0.00004 -0.00008 -0.00005 0.00013 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00050 -0.00086 0.00067 -0.00023 -0.00015 -0.00015 -0.00006 -0.00042 0.00001 0.00008 -0.00005 0.00009 0.00017 0.00011 0.00027 -0.00028 0.00081 -0.00053 0.00032 -0.00014 -0.00018 0.00014 0.00018 -0.00029 0.00007 -0.00003 -0.00003 0.00035 -0.00046 0.00012 -0.00036 -0.00051 0.00087 0.00004 0.00033 -0.00030 -0.00011 0.00004 0.00009 0.00019 -0.00001 -0.00005 0.00016 -0.00008 0.00013 0.00002 -0.00002 0.00002 -0.00004 -0.00008 -0.00004 0.00002 -0.00032 0.00008 -0.00026 0.00008 -0.00110 0.00029 0.00029 0.00016 0.00014 -0.00018 0.00006 -0.00001 0.00003 -0.00001 0.00043 0.00064 0.00012 0.00015 -0.00007 0.00020 -0.00013 -0.00046 -0.00031 0.00077 0.00002 -0.00008 0.00057 -0.00031 -0.00008 -0.00017 0.00033 -0.00057 0.00025 -0.00021 -0.00015 0.00036 -0.00024 -0.00169 0.00150 0.00051 -0.00016 -0.00053 -0.00089 0.00015 0.00038 -0.00072 0.00047 -0.00063 -0.00033 0.00005 -0.00051 0.00008 0.00046 -0.00010 -0.00002 0.00167 -0.00044 0.00126 -0.00042 -0.00196 0.00096 0.00006 0.00001 -0.00001 -0.00024 -0.00036 0.00000 0.00010 -0.00006 0.00052 0.00081 0.00023 0.00042 -0.00035 0.00101 -0.00066 -0.00014 -0.00044 0.00058 0.00017 0.00010 0.00028 -0.00024 -0.00011 -0.00020 0.00067 -0.00103 0.00036 -0.00057 -0.00066 0.00122 -0.00020 -0.00136 0.00120 0.00040 -0.00012 -0.00044 -0.00070 0.00014 0.00033 -0.00056 0.00039 -0.00050 -0.00031 0.00003 -0.00049 0.00004 0.00038 -0.00013 0.00000 0.00136 -0.00036 0.00100 3.35905 3.44207 3.49993 2.66227 2.67819 2.67821 2.64991 2.49935 2.58926 1.91905 1.92499 2.83438 2.61603 1.50528 1.95844 2.13681 2.05717 2.08921 2.02136 2.02625 2.23557 1.86160 1.86158 1.97723 1.85013 1.95273 1.95258 2.05932 2.28894 1.93493 1.99988 2.10370 2.17960 3.14143 -0.00081 0.00071 -3.14133 -3.14159 -0.00027 -0.00041 -3.14153 0.00007 3.14117 -3.14139 -0.00029 -3.14121 -1.03609 1.03700 0.00070 2.10582 -2.10428 -3.14153 0.00081 -0.00026 -3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000104 0.003235 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143564e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 5 6 6 7 7 7 8 8 10 10 11 9 9 9 8 11 11 12 13 9 10 1.7778 1.8225 1.8516 1.4088 1.4172 1.4173 1.4024 1.3228 1.3702 1.0155 1.0187 1.4996 1.3839 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 10 8 11 11 12 6 6 9 3 3 3 4 4 5 1 1 2 2 2 6 2 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 12 13 13 9 10 10 4 5 8 5 8 8 2 8 8 6 7 7 86.2332 112.1865 122.4502 117.8094 119.7404 115.8236 116.1209 128.0555 106.6521 106.6553 113.2706 106.0184 111.8896 111.886 117.9517 131.2059 110.8424 114.6171 120.5709 124.8121 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-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 11 11 10 10 11 11 8 8 12 12 13 13 6 6 6 10 10 10 6 6 9 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 11 11 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 1 8 6 7 9 10 2 7 2 6 2 6 3 4 5 3 4 5 1 2 1 180.0022 0.0315 -0.0281 -180.0077 -179.9926 0.0095 0.0169 -180.0045 -0.0148 180.0078 -180.0106 0.012 -179.9599 -59.365 59.4437 0.0377 120.6326 -120.5586 -179.9967 -0.031 0.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 200.56940959999997 AuxInfo=1/0/N:8,10,11,9,1,3,4,5,7,6,2/E:(6,7,8)/CRV:1.3,2.3,3.3,10.2/rA:13ClSFFFN2NC3CC3C3HH/rB:;;;;;;s6;s3s4s5s8;s1s2s8;s2s6s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.977880 0.000000 2.870505 4.542012 0.000000 4.318004 4.790633 2.168828 0.000000 4.308567 4.772979 2.174622 2.174601 0.000000 3.998084 2.585071 3.649152 2.952482 2.937114 0.000000 5.380353 2.659924 5.895804 5.215343 5.197818 2.364267 0.000000 2.797227 2.535790 2.392316 2.391727 2.377731 1.381207 3.505987 0.000000 3.344306 3.985236 1.371480 1.371317 1.370239 2.448729 4.792789 1.477835 0.000000 1.709050 1.714904 2.858512 3.513620 3.499467 2.339749 3.737210 1.379203 2.549255 0.000000 4.089025 1.716037 4.582640 4.143252 4.126004 1.314497 1.359703 2.192989 3.568700 2.408592 0.000000 5.742959 2.805987 6.652131 6.119171 6.100803 3.276882 1.014636 4.269705 5.643464 4.223090 2.081349 0.000000 6.167701 3.610659 6.292764 5.324799 5.308726 2.643743 1.014673 3.968365 5.064650 4.475559 2.081189 1.724988 0.000000 1.1123468 0.7215393 0.4745703 -14.05206 -14.02428 -10.15255 -10.02413 -10.00262 -9.97673 -9.22482 -7.76369 -7.05112 -7.03617 -7.03566 -5.78539 -5.78032 -5.77408 -1.21540 -1.12144 -1.11744 -0.95985 -0.87702 -0.84854 -0.78083 -0.72904 -0.64050 -0.58532 -0.58050 -0.53621 -0.52340 -0.52107 -0.49134 -0.47606 -0.43093 -0.43067 -0.39471 -0.39264 -0.38782 -0.36142 -0.36009 -0.35322 -0.34793 -0.33644 -0.30180 -0.29511 -0.28236 -0.25776 -0.20968 -0.07061 -0.03665 -0.02125 -0.01949 0.03580 0.05574 0.07305 0.11126 0.11722 0.12448 0.19112 0.20337 0.21225 0.22759 0.24438 0.27621 0.28820 0.29937 0.30092 0.34159 0.35002 0.35239 0.37555 0.41111 0.41254 0.42471 0.46148 0.47547 0.49278 0.50237 0.53989 0.54611 0.57359 0.59537 0.64097 0.65075 0.67093 0.68910 0.74721 0.76052 0.77765 0.78577 0.80502 0.83827 0.88454 0.90286 0.91141 0.95305 0.96466 0.98308 1.04282 1.09136 1.10300 1.10373 1.16489 1.24199 1.31715 1.42922 1.79390 1.87887 2.21393 5.04710 5.08554 5.19246 5.84489 5.86604 5.88087 7.38842 8.87544 22.22967 22.41513 22.47206 22.63516 31.42698 31.51380 52.91736 52.94726 53.07916 191.65669 217.79638 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 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 -100.74451 -88.15716 -24.30019 -24.29491 -24.29486 -14.05206 -14.02428 -10.15255 -10.02413 -10.00262 -9.97673 -9.22482 -7.76369 -7.05112 -7.03617 -7.03566 -5.78539 -5.78032 -5.77408 -1.21540 -1.12144 -1.11744 -0.95985 -0.87702 -0.84854 -0.78083 -0.72904 -0.64050 -0.58532 -0.58050 -0.53621 -0.52340 -0.52107 -0.49134 -0.47606 -0.43093 -0.43067 -0.39471 -0.39264 -0.38782 -0.36142 -0.36009 -0.35322 -0.34793 -0.33644 -0.30180 -0.29511 -0.28236 -0.25776 -0.20968 -0.07061 -0.03665 -0.02125 -0.01949 0.03580 0.05574 0.07305 0.11126 0.11722 0.12448 0.19112 0.20337 0.21225 0.22759 0.24438 0.27621 0.28820 0.29937 0.30092 0.34159 0.35002 0.35239 0.37555 0.41111 0.41254 0.42471 0.46148 0.47547 0.49278 0.50237 0.53989 0.54611 0.57359 0.59537 0.64097 0.65075 0.67093 0.68910 0.74721 0.76052 0.77765 0.78577 0.80502 0.83827 0.88454 0.90286 0.91141 0.95305 0.96466 0.98308 1.04282 1.09136 1.10300 1.10373 1.16489 1.24199 1.31715 1.42922 1.79390 1.87887 2.21393 5.04710 5.08554 5.19246 5.84489 5.86604 5.88087 7.38842 8.87544 22.22967 22.41513 22.47206 22.63516 31.42698 31.51380 52.91736 52.94726 53.07916 191.65669 217.79638 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00000 -0.00166 0.00000 0.00009 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|13 H 1S|2S 0.74384 1.22400 0.97498 1.00873 1.10299 0.91069 1.79804 1.78706 1.80294 0.22683 0.22787 0.22715 0.87315 0.73252 0.92776 0.79311 0.59982 0.93530 0.74103 1.22736 0.97725 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41.5064 -81.4503 0.0022 -2.9819 -48.0615 0.0266 -18.7543 -23.7786 0.0090 0.0299 -1149.9636 -945.6593 -146.2329 -99.0393 -0.2908 -61.7893 0.0127 0.1137 -0.0101 -365.3199 -288.1491 -196.9102 -0.0178 -0.0429 -3.0045 0 0 0 0 0 0 0 0 0 0 0 0 0 200.56940959999997 AuxInfo=1/0/N:8,10,11,9,1,3,4,5,7,6,2/E:(6,7,8)/CRV:1.3,2.3,3.3,10.2/rA:13ClSFFFN2NC3CC3C3HH/rB:;;;;;;s6;s3s4s5s8;s1s2s8;s2s6s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 3.085328 0.000000 3.004068 4.709245 0.000000 4.480741 4.912644 2.266600 0.000000 4.479744 4.912038 2.266670 2.263995 0.000000 4.099655 2.686740 3.694469 2.931671 2.932288 0.000000 5.567685 2.808265 5.999147 5.189174 5.189658 2.386754 0.000000 2.883940 2.651700 2.429565 2.417038 2.417008 1.402395 3.579732 0.000000 3.482963 4.130397 1.408783 1.417229 1.417257 2.459213 4.838410 1.499611 0.000000 1.777756 1.822502 2.916439 3.560575 3.560100 2.364501 3.858552 1.383915 2.592803 0.000000 4.254902 1.851571 4.691649 4.148822 4.149117 1.322792 1.370180 2.262195 3.627382 2.511265 0.000000 5.959657 2.950369 6.785468 6.110714 6.110999 3.302284 1.015461 4.357625 5.710827 4.371326 2.098016 0.000000 6.298467 3.740911 6.298461 5.193043 5.193901 2.607168 1.018690 3.970939 5.013382 4.535893 2.053651 1.759319 0.000000 1.0136594 0.7012049 0.4504596 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= 127 127 127 127 127 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 15460 LenC2= 2731 LenP2D= 9222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.90D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1419.77137757275 -1419.81656190288 -0.045184330134 -1419.86521105764 -0.048649154757 -1419.54503983543 0.320171222216 -1419.95650439735 -0.411464561927 -1419.98205765346 -0.025553256113 -1419.98321280059 -0.001155147123 -1419.98325620109 -0.000043400499 -1419.98327857884 -0.000022377756 -1419.98328007140 -0.000001492554 -1419.98336176366 -0.000081692261 -1419.98336190117 -0.000000137517 -1419.98336178075 0.000000120424 -1419.98336196027 -0.000000179516 -1419.98336197348 -0.000000013216 -1419.98336197376 -0.000000000273 -1419.98336197376 -0.000000000009 -1419.98336197377 -0.000000000010 -1419.98336197 18 1.416400844548e+03 -5.054034351213e+03 1.373295319992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451686. IVT= 70836 IEndB= 70836 NGot= 939524096 MDV= 903196391 LenX= 903196391 LenY= 903179050 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47747138e+00 2.43241882e-01 -2.73516811e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 17 16 9 9 9 7 7 6 6 6 6 1 1 -0.015024036 0.032674955 -0.000001070 0.048363662 0.056050166 0.000052930 -0.018648629 0.033409578 0.000508959 -0.000277315 -0.022718031 -0.034370686 -0.001723056 -0.022847587 0.035111457 -0.009069021 -0.013947967 -0.000041354 0.020463766 -0.007956123 -0.000034072 -0.010081326 0.004641507 -0.001244256 0.005160757 0.003624103 -0.000045883 -0.028282161 -0.019925758 -0.000009956 0.014766220 -0.042766925 0.000078962 0.001215530 0.002159905 -0.000008973 -0.006864389 -0.002397822 0.000003940 0.056050166 0.020204049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1420.00473323028 -1420.00474580006 -0.000012569783 -1420.00474055055 0.000005249517 -1420.00474777234 -0.000007221796 -1420.00474794549 -0.000000173149 -1420.00474794838 -0.000000002885 -1420.00474795404 -0.000000005664 -1420.00474795426 -0.000000000218 -1420.00474795426 -0.000000000003 -1420.00474795427 -0.000000000009 -1420.00474795 10 1.415353066972e+03 -5.003867789728e+03 1.348975600461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451686. IVT= 70836 IEndB= 70836 NGot= 939524096 MDV= 903196391 LenX= 903196391 LenY= 903179050 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= 8515 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -100.744684 -88.156311 -24.307471 -24.299155 -24.299150 -14.060223 -14.030855 -10.159813 -10.036031 -10.014998 -9.988502 -9.223245 -7.757400 -7.049980 -7.034734 -7.034349 -5.779608 -5.775500 -5.767804 -1.188869 -1.113920 -1.106550 -0.939826 -0.871884 -0.828825 -0.750774 -0.729468 -0.637845 -0.587004 -0.567745 -0.533049 -0.515812 -0.515291 -0.482593 -0.475787 -0.415463 -0.414519 -0.391309 -0.387905 -0.384992 -0.360975 -0.358877 -0.348734 -0.348075 -0.340517 -0.300426 -0.295805 -0.274911 -0.259774 -0.215029 -0.082852 -0.065852 -0.053720 -0.028833 0.009640 0.034100 0.043044 0.055471 0.093131 0.096742 0.173773 0.193795 0.201857 0.222280 0.245849 0.266745 0.285449 0.292960 0.302131 0.332819 0.349461 0.356818 0.375154 0.400071 0.411610 0.419108 0.444164 0.468194 0.495661 0.496395 0.544204 0.548081 0.569198 0.582826 0.625532 0.660100 0.668877 0.690742 0.742919 0.759101 0.773243 0.776367 0.794111 0.831217 0.875772 0.898781 0.905492 0.947203 0.953202 0.968687 1.051342 1.078808 1.089785 1.109652 1.141936 1.219351 1.316703 1.427108 1.768736 1.868295 2.194952 5.052215 5.074164 5.165920 5.843815 5.864814 5.873837 7.359507 8.827267 22.216082 22.397478 22.450593 22.624508 31.417354 31.505305 52.899696 52.934039 53.063446 191.611061 217.736107 137.016856 121.095967 37.166521 37.166158 37.167595 22.046511 22.045772 15.965623 15.956822 15.955807 15.954644 21.398766 18.392583 20.478444 20.498895 20.498997 17.454458 17.459646 17.472236 3.291667 3.867931 3.877012 1.870872 1.958374 2.613641 2.421818 2.206773 2.517612 1.906362 2.057558 1.718866 2.620797 2.700606 1.974334 2.051720 1.318561 2.117519 2.340599 3.107750 2.972926 3.236823 2.776631 2.133095 2.981373 3.505442 2.478032 1.960468 1.984095 2.060200 1.854778 2.065476 2.105191 2.976955 2.220623 2.382074 2.989002 2.877777 3.318189 3.122228 1.559783 2.382372 1.708954 1.371409 1.543042 1.371700 2.030842 1.471195 1.854676 1.786732 2.329059 1.651591 2.169891 2.132826 2.547947 1.802576 2.012335 3.208654 2.604272 2.092124 3.002146 2.986004 2.487826 2.194551 2.330697 2.701775 2.619601 3.193016 2.783102 2.648023 2.905287 3.340100 2.870754 3.138611 2.807989 3.182619 3.332701 3.058796 3.205696 3.471088 3.317374 3.123602 3.065110 3.424917 3.220260 3.405518 3.709608 3.601415 4.041421 6.301463 6.360156 6.486957 13.836290 13.890262 13.872817 16.512459 16.579542 16.514671 29.755939 34.891840 57.404473 57.397616 57.388710 57.398361 80.072438 80.069899 135.443425 135.437398 135.432063 495.226672 561.994839 1.415353066972D+03 PT352.400S 2017-09-14T03:23:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S F F F N N C C C C H H 0.103240 0.464145 -0.144330 -0.139948 -0.139329 0.018754 -0.564530 0.348138 0.310286 -0.695889 -0.240669 0.331052 0.349079 0.00000 -14.06022 -14.03086 -10.15981 -10.03603 -10.01500 -9.98850 -9.22324 -7.75740 -7.04998 -7.03473 -7.03435 -5.77961 -5.77550 -5.76780 -1.18887 -1.11392 -1.10655 -0.93983 -0.87188 -0.82883 -0.75077 -0.72947 -0.63784 -0.58700 -0.56775 -0.53305 -0.51581 -0.51529 -0.48259 -0.47579 -0.41546 -0.41452 -0.39131 -0.38790 -0.38499 -0.36097 -0.35888 -0.34873 -0.34808 -0.34052 -0.30043 -0.29581 -0.27491 -0.25977 -0.21503 -0.08285 -0.06585 -0.05372 -0.02883 0.00964 0.03410 0.04304 0.05547 0.09313 0.09674 0.17377 0.19380 0.20186 0.22228 0.24585 0.26674 0.28545 0.29296 0.30213 0.33282 0.34946 0.35682 0.37515 0.40007 0.41161 0.41911 0.44416 0.46819 0.49566 0.49639 0.54420 0.54808 0.56920 0.58283 0.62553 0.66010 0.66888 0.69074 0.74292 0.75910 0.77324 0.77637 0.79411 0.83122 0.87577 0.89878 0.90549 0.94720 0.95320 0.96869 1.05134 1.07881 1.08978 1.10965 1.14194 1.21935 1.31670 1.42711 1.76874 1.86829 2.19495 5.05222 5.07416 5.16592 5.84381 5.86481 5.87384 7.35951 8.82727 22.21608 22.39748 22.45059 22.62451 31.41735 31.50531 52.89970 52.93404 53.06345 191.61106 217.73611 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 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 -100.74468 -88.15631 -24.30747 -24.29916 -24.29915 -14.06022 -14.03086 -10.15981 -10.03603 -10.01500 -9.98850 -9.22324 -7.75740 -7.04998 -7.03473 -7.03435 -5.77961 -5.77550 -5.76780 -1.18887 -1.11392 -1.10655 -0.93983 -0.87188 -0.82883 -0.75077 -0.72947 -0.63784 -0.58700 -0.56775 -0.53305 -0.51581 -0.51529 -0.48259 -0.47579 -0.41546 -0.41452 -0.39131 -0.38790 -0.38499 -0.36097 -0.35888 -0.34873 -0.34808 -0.34052 -0.30043 -0.29581 -0.27491 -0.25977 -0.21503 -0.08285 -0.06585 -0.05372 -0.02883 0.00964 0.03410 0.04304 0.05547 0.09313 0.09674 0.17377 0.19380 0.20186 0.22228 0.24585 0.26674 0.28545 0.29296 0.30213 0.33282 0.34946 0.35682 0.37515 0.40007 0.41161 0.41911 0.44416 0.46819 0.49566 0.49639 0.54420 0.54808 0.56920 0.58283 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6PZ 12 H 1S 2S 13 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|13 H 1S|2S 0.74386 1.22397 0.97525 1.00904 1.10419 0.91700 1.79796 1.78583 1.80300 0.22716 0.22827 0.22733 0.86804 0.71228 0.92617 0.81909 0.62097 0.94718 0.74110 1.22725 0.97880 1.00669 1.10388 0.81678 1.79236 1.79356 1.80827 0.21142 0.21082 0.20917 0.62615 0.64595 0.82678 0.36901 0.42644 0.87348 1.13103 0.86122 1.03249 0.90811 1.26037 1.24193 1.40753 0.40666 0.40277 0.50033 1.13104 0.86123 1.03216 0.91356 1.40253 1.30117 1.20155 0.48841 0.43721 0.38382 1.13104 0.86123 1.03216 0.91356 1.40273 1.30188 1.20063 0.48853 0.43762 0.38332 1.15969 0.83040 0.88188 0.72966 0.90191 1.09624 0.94779 -0.09779 0.26760 0.29957 1.15902 0.83143 0.81820 0.71557 0.96293 0.98449 1.21532 0.16022 0.19096 0.52224 1.17426 0.81427 0.76536 0.24017 0.86481 0.86502 0.88903 -0.17512 -0.09175 0.22061 1.17487 0.81377 0.81777 0.33185 0.87053 0.71291 0.70220 0.09987 0.09472 0.07073 1.17443 0.81402 0.72667 0.88061 0.79880 0.84901 0.90020 0.14478 0.03375 0.30692 1.17448 0.81421 0.77435 0.42846 0.88238 0.82869 0.82251 0.02829 0.18257 0.22738 0.48868 0.17342 0.48286 0.16702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S F F F N N C C C C H H 0.063415 0.332082 -0.152433 -0.152685 -0.152709 -0.016950 -0.560376 0.433342 0.310777 -0.629184 -0.163308 0.337903 0.350128 0.00000 2.44572512e+00 6.52833844e-02 -2.43392998e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2164 0.1659 -0.0062 6.2186 -60.3092 -74.6630 -78.6153 -7.9468 -0.0123 0.0074 10.8866 -3.4672 -7.4194 -7.9468 -0.0123 0.0074 42.9811 -91.3476 0.0538 -2.4950 -52.7948 -0.0646 -19.8867 -27.1207 0.0108 0.0178 -1172.2088 -1036.7817 -153.4810 -107.2880 0.3352 -71.9234 0.2569 0.7277 0.2538 -387.2588 -297.6121 -216.0803 0.1452 0.1893 -5.5825 0 -1420.004748 4.132E-9 1.824E-4 8.0939558,-2.5777798,-5.5161759,-5.9082643,-0.0091567,0.0055283 C01 [X(C4H2Cl1F3N2S1)] 2.4457251 0.0652834 -0.0024339 @ -0.000083675 -0.000063863 -0.000002286 -0.000460237 0.000044753 -0.000036621 -0.000111281 0.000121678 0.000007726 0.000005351 -0.000078186 -0.000071351 0.000002521 -0.000070191 0.000069904 -0.000119433 0.000148404 -0.000007196 -0.000055568 -0.000011479 -0.000005429 -0.000085093 -0.000264567 -0.000027072 -0.000076294 -0.000070344 -0.000011032 0.000814668 0.000426833 0.000043832 0.000054616 -0.000189430 0.000041146 0.000046360 -0.000001293 -0.000003042 0.000068064 0.000007686 0.000001419 200.56940959999997 AuxInfo=1/0/N:8,10,11,9,1,3,4,5,7,6,2/E:(6,7,8)/CRV:1.3,2.3,3.3,10.2/rA:13ClSFFFN2NC3CC3C3HH/rB:;;;;;;s6;s3s4s5s8;s1s2s8;s2s6s7;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000178193 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H2ClF3N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.56940959999997 0 1 AuxInfo=1/0/N:8,10,11,9,1,3,4,5,7,6,2/E:(6,7,8)/CRV:1.3,2.3,3.3,10.2/rA:13ClSFFFN2NC3CC3C3HH/rB:;;;;;;s6;s3s4s5s8;s1s2s8;s2s6s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8933.inp" -scrdir="/scratch/" chk=000178193-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178193 1 2 3 4 5 6 7 8 9 10 11 12 13 35 32 19 19 19 14 14 12 12 12 12 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 0 1 1 1 2 2 0 0 0 0 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 (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| 0.000868 0.000194 0.002705 0.001036 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.013798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.5343506734 130 296 130 50 50 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 200.56940959999997 AuxInfo=1/0/N:8,10,11,9,1,3,4,5,7,6,2/E:(6,7,8)/CRV:1.3,2.3,3.3,10.2/rA:13ClSFFFN2NC3CC3C3HH/rB:;;;;;;s6;s3s4s5s8;s1s2s8;s2s6s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 3.085328 0.000000 3.004068 4.709246 0.000000 4.480741 4.912644 2.266600 0.000000 4.479744 4.912038 2.266670 2.263995 0.000000 4.099655 2.686740 3.694469 2.931671 2.932287 0.000000 5.567685 2.808265 5.999148 5.189174 5.189657 2.386754 0.000000 2.883940 2.651701 2.429565 2.417037 2.417008 1.402396 3.579733 0.000000 3.482964 4.130398 1.408783 1.417229 1.417256 2.459213 4.838410 1.499611 0.000000 1.777756 1.822502 2.916440 3.560575 3.560099 2.364502 3.858552 1.383915 2.592803 0.000000 4.254903 1.851572 4.691650 4.148822 4.149117 1.322793 1.370179 2.262196 3.627383 2.511265 0.000000 5.959656 2.950369 6.785468 6.110714 6.110998 3.302284 1.015461 4.357625 5.710826 4.371326 2.098015 0.000000 6.298467 3.740911 6.298461 5.193043 5.193901 2.607168 1.018690 3.970939 5.013382 4.535893 2.053650 1.759319 0.000000 C4H2ClF3N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 200.56940959999997 AuxInfo=1/0/N:8,10,11,9,1,3,4,5,7,6,2/E:(6,7,8)/CRV:1.3,2.3,3.3,10.2/rA:13ClSFFFN2NC3CC3C3HH/rB:;;;;;;s6;s3s4s5s8;s1s2s8;s2s6s7;s7;s7;/rC:;;;;;;;;;;;;; 1.0136594 0.7012049 0.4504595 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= 15460 LenC2= 2731 LenP2D= 9222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.90D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1419.79292216577 -1419.82382959060 -0.030907424833 -1419.85187366280 -0.028044072205 -1419.55603966197 0.295834000834 -1419.98472283074 -0.428683168768 -1420.00279163714 -0.018068806400 -1420.00454334237 -0.001751705237 -1420.00458391518 -0.000040572804 -1420.00460449837 -0.000020583196 -1420.00460575264 -0.000001254264 -1420.00474496614 -0.000139213504 -1420.00474486018 0.000000105959 -1420.00474491590 -0.000000055716 -1420.00474517138 -0.000000255482 -1420.00474519116 -0.000000019784 -1420.00474519269 -0.000000001525 -1420.00474519275 -0.000000000065 -1420.00474519277 -0.000000000021 -1420.00474519276 0.000000000009 -1420.00474519 19 1.415353008784e+03 -5.003867620869e+03 1.348975516219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451894. IVT= 71044 IEndB= 71044 NGot= 939524096 MDV= 903196183 LenX= 903196183 LenY= 903178842 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= 8515 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37385098. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 9.52D-15 2.38D-09 XBig12= 2.70D+02 1.14D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.52D-15 2.38D-09 XBig12= 1.01D+02 2.12D+00. 39 vectors produced by pass 2 Test12= 9.52D-15 2.38D-09 XBig12= 6.90D-01 2.53D-01. 39 vectors produced by pass 3 Test12= 9.52D-15 2.38D-09 XBig12= 1.91D-03 6.02D-03. 38 vectors produced by pass 4 Test12= 9.52D-15 2.38D-09 XBig12= 1.74D-06 1.95D-04. 13 vectors produced by pass 5 Test12= 9.52D-15 2.38D-09 XBig12= 2.17D-10 1.95D-06. 3 vectors produced by pass 6 Test12= 9.52D-15 2.38D-09 XBig12= 3.70D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 210 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.562 -13.980 106.099 0.004 0.004 38.788 197.900 -21.407 244.042 0.014 0.008 60.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT314.800S 2017-09-14T03:25:13.000+02:00 -100.74469 -88.15632 -24.30747 -24.29915 -24.29915 -14.06022 -14.03086 -10.15981 -10.03604 -10.01500 -9.98850 -9.22325 -7.75740 -7.04998 -7.03474 -7.03435 -5.77961 -5.77550 -5.76781 -1.18887 -1.11392 -1.10655 -0.93983 -0.87189 -0.82882 -0.75077 -0.72947 -0.63784 -0.58701 -0.56775 -0.53305 -0.51581 -0.51529 -0.48259 -0.47579 -0.41546 -0.41452 -0.39131 -0.38790 -0.38499 -0.36097 -0.35888 -0.34873 -0.34807 -0.34052 -0.30042 -0.29581 -0.27491 -0.25978 -0.21503 -0.08285 -0.06585 -0.05372 -0.02883 0.00964 0.03410 0.04304 0.05547 0.09313 0.09674 0.17377 0.19380 0.20185 0.22228 0.24585 0.26676 0.28546 0.29297 0.30213 0.33281 0.34946 0.35682 0.37516 0.40007 0.41161 0.41910 0.44416 0.46819 0.49567 0.49641 0.54422 0.54808 0.56920 0.58284 0.62554 0.66012 0.66888 0.69074 0.74291 0.75910 0.77325 0.77637 0.79411 0.83122 0.87576 0.89878 0.90549 0.94718 0.95320 0.96868 1.05133 1.07880 1.08979 1.10966 1.14193 1.21934 1.31670 1.42710 1.76874 1.86830 2.19497 5.05221 5.07416 5.16593 5.84383 5.86480 5.87387 7.35950 8.82728 22.21609 22.39748 22.45059 22.62451 31.41735 31.50530 52.89970 52.93404 53.06345 191.61106 217.73611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S F F F N N C C C C H H 0.063411 0.332053 -0.152442 -0.152692 -0.152716 -0.016931 -0.560383 0.433330 0.310824 -0.629179 -0.163308 0.337904 0.350129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S F F F N N C C C C 0.063411 0.332053 -0.152442 -0.152692 -0.152716 -0.016931 0.127650 0.433330 0.310824 -0.629179 -0.163308 0.00000 2.44659874e+00 -1.47135279e-02 -7.82966654e-06 1.03562065e+02 -1.39800899e+01 1.06098882e+02 4.10374269e-03 3.83750410e-03 3.87876581e+01 -8.9542 0.0011 0.0015 0.0025 6.3748 7.1867 19.8216 102.3901 125.4654 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 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 19.3370 102.3892 125.4633 147.1600 198.6988 250.1759 289.7988 307.9967 321.5648 354.7241 373.0660 416.7519 460.5805 469.9045 499.0641 564.1872 577.5112 623.0158 643.4647 674.4078 800.4010 953.8965 993.5668 1003.7759 1044.6275 1161.7051 1269.3995 1332.8692 1523.1083 1584.3697 1636.7780 3551.2362 3702.9039 17.5513 19.6904 7.1903 14.7546 10.1761 3.0693 9.4304 1.6474 12.2247 6.4444 9.6231 10.5587 1.4987 4.9764 12.6708 6.5152 6.5113 12.0028 10.4185 12.5099 11.5127 12.1119 13.0005 3.1201 8.4645 4.2753 3.6691 11.3181 11.4593 1.7534 2.4477 1.0458 1.1044 0.0039 0.1216 0.0667 0.1883 0.2367 0.1132 0.4666 0.0921 0.7448 0.4778 0.7891 1.0805 0.1873 0.6474 1.8594 1.2219 1.2795 2.7449 2.5416 3.3523 4.3455 6.4933 7.5614 1.8522 5.4422 3.3995 3.4834 11.8467 15.6628 2.5933 3.8636 7.7706 8.9224 0.0945 0.1064 4.4001 0.4247 2.5804 5.4477 1.6275 46.3041 1.7674 7.0183 1.4187 5.9516 263.6639 19.7095 0.1247 12.7684 10.3274 16.8135 12.5513 7.8417 74.6295 69.2056 258.4633 77.7343 169.6974 178.9800 115.9101 57.0594 63.1700 44.0144 496.8438 142.7253 58.7059 17 16 9 9 9 7 7 6 6 6 6 1 1 0.00 0.00 0.24 0.00 0.00 0.04 0.00 0.00 -0.53 0.11 -0.41 0.22 -0.11 0.42 0.22 0.00 0.00 -0.16 0.00 0.00 -0.19 0.00 0.00 -0.08 0.00 0.00 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