Gaussian 09 GINC-KIMIK2028 CBGUSER 000250990 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 207.16481599999992 0 1 AuxInfo=1/0/N:11,10,8,9,3,4,5,6,7,2,1/E:(5,6)(7,8,9)/CRV:2.3,10.1/rA:14SS1FFFFFCCC3CHHH/rB:;;;;;;s3s4;s5s6s7s8;s1s2s8;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6137.inp" -scrdir="/scratch/" chk=000250990.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 19 19 19 19 19 12 12 12 12 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 5 6 7 8 8 11 11 11 10 11 10 8 8 9 9 9 9 10 12 13 14 1.717 1.7933 1.5947 1.3523 1.3526 1.3395 1.337 1.337 1.5672 1.5094 1.1002 1.1001 1.1002 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 10 3 3 3 4 4 9 5 5 5 6 6 7 1 1 2 1 1 1 12 12 13 1 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 4 9 10 9 10 10 6 7 8 7 8 8 2 8 8 12 13 14 13 14 14 104.7659 102.2047 109.6694 109.5672 109.6695 112.5582 112.6546 104.7933 104.8065 113.0519 105.0773 114.9133 113.2258 130.085 112.158 117.7558 112.491 108.0618 112.4658 108.0876 107.4607 108.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 11 11 10 10 10 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 8 12 13 14 5 6 7 5 6 7 5 6 7 1 2 1 2 1 2 -1.1118 179.3047 -60.2679 -179.5078 61.2409 -172.8962 -52.657 68.1017 -61.4156 58.8237 179.5824 64.7874 -174.9734 -54.2147 121.8114 -57.8284 8.8195 -170.8204 -115.8146 64.5455 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 14 14 14 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= 3240 NPrTT= 16169 LenC2= 2932 LenP2D= 9652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.82D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00334 0.00464 0.02395 0.03977 0.06088 0.07735 0.08424 0.08815 0.10077 0.10462 0.13047 0.15214 0.16017 0.16240 0.19364 0.21816 0.23533 0.24992 0.25138 0.25347 0.25423 0.26209 0.27760 0.30386 0.31110 0.32653 0.33659 0.33670 0.33743 0.47745 0.48148 0.52380 0.56453 0.56936 0.57845 RFO step: Lambda=-1.32195063D-07. 1 2 0.00057814 0.00000032 0.00000023 0.00000007 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 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.40122 3.54032 3.16799 2.67806 2.70632 2.65813 2.64337 2.64263 2.96989 2.90101 2.07936 2.07932 2.07871 1.74519 1.85765 1.87314 1.93643 1.84823 1.94024 2.00028 1.88544 1.88638 1.92059 1.88670 1.93561 1.94722 2.22044 1.95695 2.10579 1.91014 1.84067 1.91031 1.94261 1.91540 1.94310 -0.03377 3.10202 -1.02274 -3.11413 1.07700 -3.13384 -1.04871 1.05559 -1.15482 0.93031 3.03461 0.99044 3.07557 -1.10332 2.42496 -0.72201 0.36133 -2.78564 -1.73351 1.40271 0.00010 -0.00007 0.00011 -0.00005 0.00001 0.00003 0.00014 0.00015 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00015 -0.00019 0.00016 -0.00008 0.00000 0.00004 0.00010 0.00017 0.00013 0.00021 0.00001 -0.00003 0.00001 -0.00009 0.00003 0.00010 -0.00014 -0.00003 0.00000 0.00003 0.00033 0.00000 -0.00015 -0.00001 -0.00019 0.00004 0.00004 -0.00005 0.00001 0.00008 0.00008 0.00009 -0.00006 -0.00013 -0.00005 0.00056 0.00028 -0.00012 -0.00014 -0.00017 -0.00026 -0.00007 -0.00018 -0.00019 0.00000 -0.00011 -0.00018 0.00000 -0.00011 0.00049 0.00024 0.00053 0.00028 0.00054 0.00029 0.00020 -0.00018 0.00008 -0.00011 0.00004 -0.00002 0.00013 0.00021 -0.00016 0.00003 0.00001 0.00002 0.00002 0.00015 0.00018 -0.00006 0.00012 -0.00003 -0.00001 -0.00019 -0.00016 -0.00001 0.00013 -0.00003 0.00008 -0.00002 -0.00005 0.00001 0.00004 0.00006 0.00016 0.00004 -0.00007 -0.00009 -0.00008 0.00007 0.00048 -0.00014 -0.00017 -0.00019 0.00038 0.00032 0.00032 0.00054 0.00048 0.00049 0.00040 0.00033 0.00034 0.00036 0.00073 0.00005 0.00043 0.00023 0.00061 0.00035 -0.00036 0.00024 -0.00019 0.00004 0.00002 0.00024 0.00037 -0.00003 0.00024 0.00002 0.00000 0.00003 0.00007 0.00022 0.00004 -0.00002 -0.00006 0.00000 -0.00015 0.00017 -0.00001 -0.00002 -0.00003 -0.00011 0.00001 -0.00002 -0.00004 0.00006 0.00014 0.00024 0.00014 -0.00013 -0.00022 -0.00013 0.00063 0.00077 -0.00026 -0.00031 -0.00036 0.00011 0.00024 0.00013 0.00035 0.00048 0.00037 0.00021 0.00034 0.00023 0.00084 0.00097 0.00059 0.00071 0.00077 0.00090 3.40157 3.53996 3.16823 2.67787 2.70636 2.65815 2.64360 2.64300 2.96985 2.90125 2.07938 2.07932 2.07874 1.74525 1.85786 1.87318 1.93641 1.84817 1.94023 2.00013 1.88561 1.88637 1.92057 1.88667 1.93550 1.94723 2.22042 1.95691 2.10585 1.91027 1.84091 1.91045 1.94248 1.91518 1.94297 -0.03314 3.10278 -1.02300 -3.11444 1.07664 -3.13372 -1.04847 1.05573 -1.15446 0.93079 3.03499 0.99065 3.07591 -1.10309 2.42580 -0.72104 0.36191 -2.78493 -1.73274 1.40360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000038 0.002393 0.000578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.312611e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 5 6 7 8 8 11 11 11 10 11 10 8 8 9 9 9 9 10 12 13 14 1.7999 1.8735 1.6764 1.4172 1.4321 1.4066 1.3988 1.3984 1.5716 1.5351 1.1003 1.1003 1.1 -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 = 0.0001|-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 A20 A21 A22 10 3 3 3 4 4 9 5 5 5 6 6 7 1 1 2 1 1 1 12 12 13 1 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 4 9 10 9 10 10 6 7 8 7 8 8 2 8 8 12 13 14 13 14 14 99.9918 106.4352 107.3229 110.9492 105.8957 111.1673 114.6076 108.0279 108.0817 110.0419 108.1 110.902 111.5674 127.2216 112.1247 120.6528 109.4427 105.4626 109.453 111.3036 109.7443 111.3316 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 11 11 10 10 10 3 3 3 4 4 4 10 10 10 3 3 4 4 9 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 8 12 13 14 5 6 7 5 6 7 5 6 7 1 2 1 2 1 -1.9349 177.7325 -58.5986 -178.4264 61.7074 -179.5556 -60.0866 60.481 -66.1661 53.3029 173.8705 56.748 176.217 -63.2154 138.9397 -41.3682 20.7025 -159.6054 -99.323 -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 0 207.16481599999992 AuxInfo=1/0/N:11,10,8,9,3,4,5,6,7,2,1/E:(5,6)(7,8,9)/CRV:2.3,10.1/rA:14SS1FFFFFCCC3CHHH/rB:;;;;;;s3s4;s5s6s7s8;s1s2s8;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.002926 0.000000 3.619477 3.002909 0.000000 2.706263 3.835415 2.105145 0.000000 3.771198 3.828735 3.569643 2.850612 0.000000 4.891027 4.438267 2.811369 2.859900 2.120496 0.000000 4.428444 2.895953 2.909373 3.572384 2.120642 2.122510 0.000000 2.679852 2.657736 1.352345 1.352562 2.427805 2.451298 2.428160 0.000000 3.774207 3.237903 2.389875 2.390046 1.339518 1.337018 1.336964 1.567151 0.000000 1.717019 1.594710 2.339782 2.382075 3.023593 3.758960 2.933980 1.509449 2.560603 0.000000 1.793288 3.242069 4.959934 4.461007 5.044932 6.368550 5.417822 4.163585 5.118589 2.780932 0.000000 2.436366 3.143213 5.342879 4.939932 4.891340 6.417826 5.204701 4.447906 5.104306 3.024543 1.100221 0.000000 2.376868 4.337948 5.832399 5.057159 5.761140 7.175176 6.386274 4.996761 5.968970 3.733458 1.100129 1.781109 0.000000 2.435985 3.143779 4.984514 4.882725 5.708199 6.783985 5.722711 4.460494 5.551523 3.032394 1.100152 1.774032 1.781296 0.000000 1.3095261 0.6237716 0.5627726 -24.32535 -24.31938 -10.18141 -10.12718 -10.00752 -9.95164 -7.75350 -7.69851 -5.77601 -5.76916 -5.76484 -5.72006 -5.71745 -5.70767 -1.27170 -1.22426 -1.16401 -1.16224 -1.14632 -0.84762 -0.76618 -0.72535 -0.66828 -0.63415 -0.59124 -0.57426 -0.56605 -0.54520 -0.52729 -0.47490 -0.44208 -0.42861 -0.42705 -0.42289 -0.42063 -0.41158 -0.39740 -0.39044 -0.38276 -0.38160 -0.36901 -0.36564 -0.34388 -0.34166 -0.32919 -0.25111 -0.22351 -0.13273 -0.02537 -0.00521 0.02288 0.04610 0.08774 0.10576 0.10917 0.12863 0.13413 0.14700 0.15282 0.17693 0.19651 0.21632 0.22584 0.23254 0.24678 0.26828 0.28147 0.29837 0.32700 0.37097 0.38220 0.39276 0.41813 0.43154 0.49177 0.52733 0.54105 0.56598 0.56668 0.59500 0.67831 0.72869 0.74655 0.77297 0.77964 0.80473 0.83087 0.83313 0.85247 0.87360 0.92364 0.94515 0.97338 1.01231 1.02546 1.04159 1.05931 1.07325 1.10214 1.12372 1.13205 1.16522 1.25979 1.83808 1.86315 1.90596 2.00539 2.07954 5.06947 5.08137 5.09202 5.15785 5.16231 5.21862 7.29164 7.45599 22.21932 22.37929 22.49703 22.51581 52.91783 52.92133 52.95515 52.97126 53.02231 191.52779 191.71602 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 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 -88.14942 -88.09330 -24.33014 -24.32858 -24.32612 -24.32535 -24.31938 -10.18141 -10.12718 -10.00752 -9.95164 -7.75350 -7.69851 -5.77601 -5.76916 -5.76484 -5.72006 -5.71745 -5.70767 -1.27170 -1.22426 -1.16401 -1.16224 -1.14632 -0.84762 -0.76618 -0.72535 -0.66828 -0.63415 -0.59124 -0.57426 -0.56605 -0.54520 -0.52729 -0.47490 -0.44208 -0.42861 -0.42705 -0.42289 -0.42063 -0.41158 -0.39740 -0.39044 -0.38276 -0.38160 -0.36901 -0.36564 -0.34388 -0.34166 -0.32919 -0.25111 -0.22351 -0.13273 -0.02537 -0.00521 0.02288 0.04610 0.08774 0.10576 0.10917 0.12863 0.13413 0.14700 0.15282 0.17693 0.19651 0.21632 0.22584 0.23254 0.24678 0.26828 0.28147 0.29837 0.32700 0.37097 0.38220 0.39276 0.41813 0.43154 0.49177 0.52733 0.54105 0.56598 0.56668 0.59500 0.67831 0.72869 0.74655 0.77297 0.77964 0.80473 0.83087 0.83313 0.85247 0.87360 0.92364 0.94515 0.97338 1.01231 1.02546 1.04159 1.05931 1.07325 1.10214 1.12372 1.13205 1.16522 1.25979 1.83808 1.86315 1.90596 2.00539 2.07954 5.06947 5.08137 5.09202 5.15785 5.16231 5.21862 7.29164 7.45599 22.21932 22.37929 22.49703 22.51581 52.91783 52.92133 52.95515 52.97126 53.02231 191.52779 191.71602 0.39616 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 -0.00003 0.00014 -0.00200 0.00001 0.00000 0.00000 0.00000 0.00008 0.00040 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0.00655 -0.00355 0.00006 -0.00001 -0.00007 0.00001 -0.00003 0.00006 -0.00003 0.00019 0.00002 -0.00009 0.00442 0.00094 -0.00008 -0.00151 -0.00049 -0.00119 -0.00009 0.00030 0.00001 0.00012 -0.00004 -0.00071 -0.00016 -0.00097 -0.00981 -0.01699 0.00680 -0.00120 -0.00804 -0.01689 -0.00450 0.00168 -0.01208 0.00675 0.05172 0.01675 0.04114 0.00595 0.09950 0.02617 -0.00508 0.02620 -0.04163 0.00877 0.03673 0.00075 0.00017 0.03783 -0.04292 0.10553 -0.10591 -0.02592 0.10207 0.12548 0.31911 0.06016 -0.11472 -1.04128 -0.41862 -0.35056 -1.26694 -1.41452 -0.62938 0.20355 -0.14459 -0.26258 -0.35679 -0.40950 0.16738 -0.12640 0.11309 -0.01738 -0.05187 -0.14000 -0.16103 -0.09673 0.13678 -0.18306 0.13719 -0.18634 -0.01116 -0.04642 0.15825 0.27493 -0.12348 0.04125 -0.08670 -0.05569 -0.03490 0.00462 0.96133 -0.51941 -0.68681 -0.85656 0.19505 0.11773 0.05308 0.62404 1.14587 -1.40403 -0.96545 -0.66071 -0.19087 -0.39349 -0.13122 -0.17725 0.07844 -0.09431 0.03723 0.06556 0.07033 0.00930 -0.06501 0.10224 -0.00683 -0.00581 0.12356 -0.00667 0.12914 -0.04874 0.04967 -0.01541 -0.01540 0.05698 -0.17807 0.00130 0.00388 0.00761 -0.00376 0.00554 -0.00801 0.00955 1 S 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 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 14 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 1 S 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 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|14 H 1S|2S 0.74106 1.22733 0.97776 1.00758 1.09709 0.79245 1.79168 1.79895 1.80608 0.21088 0.21020 0.20935 0.62781 0.71519 0.80095 0.26697 0.47783 0.79136 0.74105 1.22735 0.97757 1.00864 1.07691 0.88587 1.80999 1.79404 1.79347 0.20871 0.21250 0.21259 0.85372 0.63290 0.62179 0.79938 0.25961 0.60815 1.13097 0.86126 1.02896 0.90764 1.39666 1.36858 1.17265 0.45053 0.45477 0.33917 1.13096 0.86127 1.02827 0.90321 1.41678 1.13479 1.38979 0.47601 0.30227 0.48222 1.13097 0.86126 1.03208 0.88756 1.41160 1.35085 1.18177 0.48592 0.44256 0.33306 1.13097 0.86125 1.03250 0.89087 1.11259 1.41350 1.41620 0.28764 0.48575 0.48093 1.13097 0.86124 1.03256 0.89047 1.41958 1.13587 1.38740 0.48505 0.29490 0.47028 1.17453 0.81376 0.79442 0.34939 0.95387 0.69619 0.79396 0.03233 0.03734 0.04687 1.17463 0.81394 0.83196 0.19774 0.79499 0.74356 0.84152 0.07458 0.08334 0.08884 1.17433 0.81393 0.77038 0.68480 0.89058 0.96994 0.79486 0.21532 0.14093 0.35191 1.17417 0.81437 0.72643 0.81797 0.82337 0.95718 0.96824 0.12046 0.20409 0.25485 0.50145 0.20629 0.50261 0.22753 0.50141 0.20517 -4.2872 1.0140 -0.3800 4.4218 -64.7399 -79.1235 -78.1921 -3.7003 -0.0133 -0.2524 9.2786 -5.1050 -4.1736 -3.7003 -0.0133 -0.2524 13.4484 -18.3238 -42.8551 20.9406 9.3471 -13.2284 20.2974 -7.9666 -15.3306 0.2307 -1349.0693 -580.3597 -367.3614 14.0519 75.2231 73.5208 -26.9780 76.3780 -21.6635 -336.2037 -312.2586 -160.4982 -9.7523 27.5775 29.1433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.16481599999992 AuxInfo=1/0/N:11,10,8,9,3,4,5,6,7,2,1/E:(5,6)(7,8,9)/CRV:2.3,10.1/rA:14SS1FFFFFCCC3CHHH/rB:;;;;;;s3s4;s5s6s7s8;s1s2s8;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.114518 0.000000 3.905912 3.058852 0.000000 2.802027 3.990561 2.282059 0.000000 3.470669 4.097500 3.644261 2.855657 0.000000 4.814126 4.813796 2.826273 2.742156 2.270046 0.000000 4.492291 3.332038 2.841829 3.645608 2.270506 2.264440 0.000000 2.770810 2.791284 1.417167 1.432125 2.442069 2.448511 2.457898 0.000000 3.716942 3.563647 2.409277 2.398704 1.406622 1.398809 1.398420 1.571596 0.000000 1.799850 1.676428 2.433257 2.448550 2.987190 3.826089 3.070576 1.535147 2.614544 0.000000 1.873459 3.180598 5.172278 4.592947 4.827679 6.377474 5.500379 4.239908 5.111038 2.814147 0.000000 2.468398 2.987915 5.375884 5.019114 4.649956 6.365181 5.167170 4.418376 5.012443 2.968967 1.100349 0.000000 2.412418 4.279099 6.089701 5.198874 5.451861 7.122890 6.418006 5.078315 5.912562 3.764402 1.100329 1.816932 0.000000 2.468301 3.009849 5.128475 4.891597 5.510700 6.785634 5.842885 4.464263 5.541820 2.998011 1.100008 1.799607 1.816953 0.000000 1.1955078 0.6038845 0.5405241 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 16169 LenC2= 2908 LenP2D= 9532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.59D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1448.52110686285 -1448.58620736013 -0.065100497279 -1448.67568409625 -0.089476736122 -1448.65072420861 0.024959887647 -1448.70642732495 -0.055703116343 -1448.70989650222 -0.003469177268 -1448.71005592402 -0.000159421806 -1448.71009644862 -0.000040524596 -1448.71009852999 -0.000002081374 -1448.71019323352 -0.000094703529 -1448.71019347742 -0.000000243902 -1448.71019333508 0.000000142347 -1448.71019353994 -0.000000204867 -1448.71019356228 -0.000000022334 -1448.71019356303 -0.000000000754 -1448.71019356308 -0.000000000051 -1448.71019356309 -0.000000000007 -1448.71019356309 -0.000000000001 -1448.71019356 18 1.445353227368e+03 -5.302819011614e+03 1.476837638020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68670695e+00 3.98941441e-01 -1.49521657e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 9 9 9 9 9 6 6 6 6 1 1 1 -0.000223212 0.047446241 0.001765618 -0.029841858 -0.068326113 -0.003339760 0.021080903 -0.041845333 0.044019772 0.009736971 0.064888333 -0.003866557 -0.027518426 0.045106742 -0.046653973 0.058261537 0.016714275 0.030570164 -0.011556126 -0.064175652 -0.004933208 -0.007962066 -0.013574507 -0.026813823 -0.011392617 0.002814182 0.014995160 0.019373349 0.025237583 -0.001765987 -0.028776093 -0.015008666 -0.005445816 0.003236507 -0.001137329 -0.001348509 0.003071048 0.003137686 0.000659587 0.002510084 -0.001277442 0.002157333 0.068326113 0.028286176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1448.74932582335 -1448.74935421157 -0.000028388221 -1448.74935224191 0.000001969663 -1448.74935461400 -0.000002372091 -1448.74935478696 -0.000000172961 -1448.74935486073 -0.000000073771 -1448.74935486394 -0.000000003211 -1448.74935486407 -0.000000000126 -1448.74935486408 -0.000000000009 -1448.74935486 9 1.443957490458e+03 -5.244819492334e+03 1.448841056266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -88.154627 -88.105016 -24.336946 -24.336796 -24.335135 -24.322828 -24.321251 -10.189818 -10.134188 -10.024694 -9.956048 -7.755280 -7.706483 -5.777743 -5.772118 -5.766804 -5.728809 -5.725683 -5.715952 -1.228775 -1.179338 -1.149637 -1.147617 -1.127081 -0.823156 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 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 14 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 1 S 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 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|14 H 1S|2S 0.74111 1.22724 0.97887 1.00713 1.10337 0.82840 1.79134 1.79653 1.80580 0.21133 0.21090 0.20974 0.61682 0.67872 0.79154 0.32823 0.48550 0.80396 0.74109 1.22729 0.97829 1.00855 1.08374 0.89869 1.80812 1.79281 1.79372 0.20928 0.21234 0.21279 0.82530 0.62117 0.61942 0.78640 0.33513 0.63853 1.13104 0.86121 1.03259 0.91781 1.37984 1.30584 1.21751 0.45348 0.44102 0.39277 1.13104 0.86122 1.03114 0.91830 1.41283 1.10811 1.38180 0.48354 0.33947 0.48863 1.13105 0.86120 1.03473 0.90606 1.38038 1.31238 1.21316 0.48042 0.44397 0.38059 1.13105 0.86120 1.03529 0.90833 1.10575 1.39287 1.40703 0.32298 0.48282 0.48409 1.13105 0.86120 1.03553 0.90619 1.41361 1.10601 1.38617 0.49385 0.32239 0.47510 1.17474 0.81373 0.79100 0.41315 0.92478 0.66323 0.77840 0.00828 0.02935 0.05048 1.17487 0.81392 0.82860 0.24714 0.76156 0.70560 0.82247 0.06908 0.08234 0.08291 1.17457 0.81396 0.76177 0.73006 0.85946 0.91819 0.75681 0.16994 0.15494 0.34658 1.17428 0.81433 0.72938 0.82080 0.78770 0.94396 0.96597 0.13515 0.19891 0.24915 0.50129 0.20656 0.50383 0.23541 0.50150 0.20505 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S F F F F F C C C C H H H 0.383456 0.207345 -0.133106 -0.156077 -0.143937 -0.131403 -0.131097 0.352865 0.411513 -0.686269 -0.819642 0.292150 0.260760 0.293443 0.00000 -1.67550980e+00 3.67916187e-01 -2.53095797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2587 0.9351 -0.6433 4.4074 -65.5655 -79.1470 -78.6659 -3.8805 -0.0849 0.1250 8.8940 -4.6876 -4.2064 -3.8805 -0.0849 0.1250 23.6617 -18.1502 -48.4368 20.7087 8.1737 -17.5895 22.5045 -7.7646 -18.2400 0.4500 -1417.5539 -616.8283 -395.6269 -3.5773 79.4702 56.5404 6.4531 72.9998 13.6207 -348.1626 -324.2744 -173.9532 -0.4836 28.9996 23.4857 0 -1448.7493549 6.575E-9 5.798E-5 6.6124672,-3.4850991,-3.1273681,-2.8850598,-0.0631257,0.0929536 C01 [X(C4H3F5S2)] -1.6755098 0.3679162 -0.2530958 @ -0.000109905 0.000048249 -0.000041700 -0.000049252 -0.000094232 0.000008181 -0.000024564 0.000013629 -0.000043522 0.000003237 0.000015096 -0.000010166 -0.000022076 0.000008204 -0.000021473 0.000133853 0.000021534 0.000042388 -0.000002036 -0.000152511 -0.000036231 0.000082095 -0.000016673 0.000075833 -0.000138921 0.000095846 0.000026341 0.000064191 0.000003719 -0.000015923 0.000108657 0.000073010 0.000023544 -0.000014320 -0.000004309 0.000000497 -0.000012587 -0.000008166 -0.000003580 -0.000018371 -0.000003397 -0.000004189 207.16481599999992 AuxInfo=1/0/N:11,10,8,9,3,4,5,6,7,2,1/E:(5,6)(7,8,9)/CRV:2.3,10.1/rA:14SS1FFFFFCCC3CHHH/rB:;;;;;;s3s4;s5s6s7s8;s1s2s8;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000250990 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H3F5S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 207.16481599999992 0 1 AuxInfo=1/0/N:11,10,8,9,3,4,5,6,7,2,1/E:(5,6)(7,8,9)/CRV:2.3,10.1/rA:14SS1FFFFFCCC3CHHH/rB:;;;;;;s3s4;s5s6s7s8;s1s2s8;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6676.inp" -scrdir="/scratch/" chk=000250990-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 000250990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 19 19 19 19 19 12 12 12 12 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 0 0 0 0 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 (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| 0.000199 0.000067 0.037949 0.012192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.107565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.2714949835 132 300 132 52 52 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.16481599999992 AuxInfo=1/0/N:11,10,8,9,3,4,5,6,7,2,1/E:(5,6)(7,8,9)/CRV:2.3,10.1/rA:14SS1FFFFFCCC3CHHH/rB:;;;;;;s3s4;s5s6s7s8;s1s2s8;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.114519 0.000000 3.905913 3.058853 0.000000 2.802027 3.990562 2.282059 0.000000 3.470668 4.097500 3.644261 2.855657 0.000000 4.814126 4.813797 2.826273 2.742156 2.270046 0.000000 4.492291 3.332038 2.841829 3.645609 2.270507 2.264440 0.000000 2.770810 2.791285 1.417167 1.432125 2.442069 2.448511 2.457898 0.000000 3.716942 3.563647 2.409277 2.398705 1.406622 1.398809 1.398420 1.571596 0.000000 1.799851 1.676429 2.433257 2.448550 2.987190 3.826089 3.070576 1.535146 2.614543 0.000000 1.873460 3.180598 5.172279 4.592948 4.827679 6.377474 5.500380 4.239908 5.111038 2.814147 0.000000 2.468399 2.987915 5.375885 5.019115 4.649956 6.365182 5.167170 4.418376 5.012443 2.968967 1.100349 0.000000 2.412417 4.279098 6.089701 5.198874 5.451860 7.122890 6.418006 5.078315 5.912562 3.764402 1.100328 1.816932 0.000000 2.468301 3.009849 5.128475 4.891597 5.510700 6.785634 5.842885 4.464263 5.541820 2.998011 1.100008 1.799607 1.816954 0.000000 C4H3F5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.16481599999992 AuxInfo=1/0/N:11,10,8,9,3,4,5,6,7,2,1/E:(5,6)(7,8,9)/CRV:2.3,10.1/rA:14SS1FFFFFCCC3CHHH/rB:;;;;;;s3s4;s5s6s7s8;s1s2s8;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;; 1.1955075 0.6038845 0.5405240 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= 3240 NPrTT= 16169 LenC2= 2908 LenP2D= 9532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.59D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1448.53471127548 -1448.59906026191 -0.064348986429 -1448.67964971591 -0.080589454007 -1447.78917441825 0.890475297668 -1448.62206261659 -0.832888198339 -1448.74764335474 -0.125580738154 -1448.74891197991 -0.001268625174 -1448.74920098112 -0.000289001208 -1448.74921466455 -0.000013683425 -1448.74922259140 -0.000007926858 -1448.74938669870 -0.000164107297 -1448.74938556106 0.000001137643 -1448.74938696932 -0.000001408259 -1448.74938698224 -0.000000012924 -1448.74938704020 -0.000000057959 -1448.74938704076 -0.000000000563 -1448.74938704089 -0.000000000131 -1448.74938704088 0.000000000012 -1448.74938704090 -0.000000000022 -1448.74938704 19 1.443957425675e+03 -5.244819275997e+03 1.448840968298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 939524096 MDV= 900920420 LenX= 900920420 LenY= 900902555 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711805. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.24D-15 2.22D-09 XBig12= 4.54D+02 1.74D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.24D-15 2.22D-09 XBig12= 2.15D+02 3.56D+00. 42 vectors produced by pass 2 Test12= 9.24D-15 2.22D-09 XBig12= 1.33D+00 1.47D-01. 42 vectors produced by pass 3 Test12= 9.24D-15 2.22D-09 XBig12= 2.51D-03 7.97D-03. 40 vectors produced by pass 4 Test12= 9.24D-15 2.22D-09 XBig12= 9.80D-07 9.03D-05. 8 vectors produced by pass 5 Test12= 9.24D-15 2.22D-09 XBig12= 1.25D-10 1.66D-06. 3 vectors produced by pass 6 Test12= 9.24D-15 2.22D-09 XBig12= 3.87D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.900 -6.210 98.462 -9.826 -1.351 50.704 139.279 -18.207 308.297 -23.028 -11.179 81.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT344.200S Fri Feb 9 22:18:45 2018 -88.15463 -88.10503 -24.33694 -24.33680 -24.33514 -24.32283 -24.32125 -10.18981 -10.13418 -10.02468 -9.95606 -7.75528 -7.70649 -5.77774 -5.77212 -5.76681 -5.72882 -5.72569 -5.71596 -1.22877 -1.17934 -1.14963 -1.14762 -1.12708 -0.82315 -0.75419 -0.71914 -0.65839 -0.62876 -0.57637 -0.55784 -0.55607 -0.53089 -0.51334 -0.46344 -0.42323 -0.42221 -0.42011 -0.41752 -0.41477 -0.40322 -0.39771 -0.39051 -0.38242 -0.37661 -0.37362 -0.36677 -0.34525 -0.33391 -0.33185 -0.25331 -0.22981 -0.14894 -0.05547 -0.03756 -0.01041 0.00088 0.02053 0.05334 0.07184 0.08678 0.11842 0.13209 0.13609 0.13930 0.17712 0.21649 0.22149 0.23309 0.24215 0.26838 0.27843 0.28860 0.32127 0.37628 0.38461 0.39289 0.41376 0.42078 0.48188 0.52227 0.53326 0.54699 0.55691 0.59550 0.66506 0.72704 0.74540 0.74988 0.77435 0.78852 0.79958 0.82601 0.84158 0.87880 0.90913 0.95127 0.97903 1.01395 1.03012 1.03713 1.05380 1.06608 1.08538 1.09617 1.11099 1.13965 1.18958 1.81677 1.82902 1.87936 2.01378 2.08776 5.06497 5.07361 5.07966 5.13336 5.13548 5.18402 7.25762 7.39636 22.19005 22.37305 22.47659 22.50673 52.89542 52.90115 52.93728 52.97436 53.00677 191.48201 191.64177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S F F F F F C C C C H H H 0.383302 0.207221 -0.133128 -0.156089 -0.143968 -0.131402 -0.131128 0.352725 0.411566 -0.685836 -0.819636 0.292154 0.260770 0.293448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S F F F F F C C C C 0.383302 0.207221 -0.133128 -0.156089 -0.143968 -0.131402 -0.131128 0.352725 0.411566 -0.685836 0.026738 0.00000 1.66716172e+00 -2.60078984e-01 -4.00373805e-01 8.88996427e+01 -6.20953060e+00 9.84623585e+01 -9.82591246e+00 -1.35071138e+00 5.07044152e+01 -3.6634 -0.0023 -0.0011 0.0020 3.4739 10.7353 29.0087 48.5593 86.1090 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 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 28.8707 48.4918 86.0959 137.5323 149.5311 170.9891 205.2291 227.5031 254.9476 271.8801 303.2907 319.8210 406.4755 435.6818 467.2822 471.2093 525.1712 604.4590 644.6148 662.6601 790.1890 963.9758 978.5691 986.3612 999.6625 1054.4133 1064.1723 1070.4104 1151.5871 1184.7548 1346.8700 1430.2426 1437.5151 3017.2191 3142.7681 3152.9222 15.9037 11.7532 4.8707 9.2705 1.0441 9.1006 10.5620 7.7858 10.8783 10.0256 18.8407 18.2493 16.8894 14.1340 14.3270 17.5871 17.7567 15.4342 14.9941 8.2076 13.0545 10.5993 1.2024 1.7579 3.7186 12.1347 11.9537 12.9537 11.0185 12.2856 1.1320 1.0497 1.0487 1.0281 1.1050 1.1047 0.0078 0.0163 0.0213 0.1033 0.0138 0.1568 0.2621 0.2374 0.4166 0.4366 1.0211 1.0998 1.6441 1.5807 1.8432 2.3008 2.8855 3.3225 3.6709 2.1235 4.8026 5.8031 0.6784 1.0076 2.1895 7.9488 7.9758 8.7447 8.6092 10.1602 1.2099 1.2652 1.2768 5.5142 6.4302 6.4700 0.3204 0.6694 1.2304 0.7806 0.1375 0.5706 1.9833 2.5106 0.1952 5.3188 0.7710 0.6517 4.2251 4.2205 2.6709 3.2639 0.5545 6.9293 35.2706 2.3758 82.8680 122.8919 2.5239 17.8127 73.3053 182.0867 67.0843 271.1504 104.1166 53.6502 5.5621 20.6116 18.3766 5.5436 4.9011 3.4090 16 16 9 9 9 9 9 6 6 6 6 1 1 1 -0.08 0.04 -0.25 0.06 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