Gaussian 09 GINC-KIMIK2023 CBGUSER 000193264 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 113.5019 0 1 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,6.2/rA:15ClON2CCC3CHHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19388.inp" -scrdir="/scratch/" chk=000193264.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 000193264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 4 5 5 5 6 7 7 7 4 6 6 15 5 8 9 10 11 12 7 13 14 1.7749 1.4765 1.3743 1.2829 1.0154 1.5138 1.1032 1.1032 1.0966 1.0985 1.0986 1.5116 1.1109 1.1109 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 4 6 2 2 2 5 5 8 4 4 4 10 10 11 2 2 3 1 1 1 6 6 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 6 15 5 8 9 8 9 9 10 11 12 11 12 12 3 7 7 6 13 14 13 14 14 117.4573 121.1231 102.841 107.8921 107.9047 113.7699 113.7711 110.0971 111.0699 111.4852 111.4802 107.9517 107.9493 106.7017 120.7571 105.7566 133.4863 109.8455 108.9599 108.9593 110.807 110.8072 107.3975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 6 4 4 15 15 2 2 2 8 8 8 9 9 9 2 2 2 3 3 3 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 8 9 3 7 2 7 10 11 12 10 11 12 10 11 12 1 13 14 1 13 14 179.944 -59.525 59.406 0.0219 -179.9725 179.9957 -0.0117 179.9348 -59.627 59.5031 63.5302 -176.0316 -56.9016 -63.645 56.7932 175.9232 -179.8058 59.752 -59.3642 0.2009 -120.2414 120.6425 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 69 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9486 LenC2= 1851 LenP2D= 6568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.68D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.00612 0.00680 0.01498 0.02032 0.03241 0.05386 0.05550 0.05649 0.05839 0.05906 0.07175 0.11174 0.13484 0.14850 0.15996 0.16000 0.16000 0.16002 0.16093 0.21977 0.22158 0.23706 0.25001 0.25072 0.29004 0.31062 0.32159 0.32504 0.32737 0.33333 0.33390 0.33842 0.33984 0.34139 0.37273 0.45154 0.50843 0.71593 RFO step: Lambda=-5.54806170D-06. 1 2 3 0.00135710 0.00000190 0.00000000 0.00000763 0.00000750 0.00000750 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.53208 2.82248 2.62912 2.44807 1.96038 2.88255 2.08816 2.08814 2.08894 2.08546 2.08549 2.88906 2.07861 2.07853 2.02822 1.96704 1.86270 1.88857 1.88813 1.97031 1.97087 1.88023 1.91186 1.93794 1.93771 1.89101 1.89090 1.89318 2.13313 1.86230 2.28776 1.94858 1.86578 1.86612 1.93066 1.93107 1.91951 3.14142 -1.01662 1.01585 0.00064 -3.14016 -3.14146 -0.00087 3.14077 -1.05452 1.05315 1.06816 -3.12713 -1.01945 -1.07003 1.01787 3.12554 -3.14088 1.06686 -1.06474 0.00160 -2.07385 2.07774 0.00105 -0.00018 -0.00051 -0.00003 -0.00029 -0.00021 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00058 -0.00007 -0.00007 0.00029 0.00045 -0.00021 0.00001 0.00002 0.00007 0.00007 0.00003 0.00011 0.00004 0.00005 -0.00007 -0.00007 -0.00007 -0.00028 -0.00003 0.00031 -0.00002 -0.00010 -0.00010 0.00010 0.00009 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00008 0.00009 0.00007 -0.00008 -0.00007 -0.00009 0.00000 0.00008 -0.00009 0.00000 0.00008 -0.00009 0.00228 0.00027 -0.00017 0.00083 0.00065 -0.00011 0.00002 0.00002 -0.00009 -0.00035 -0.00035 -0.00030 -0.00005 -0.00005 0.00028 -0.00133 0.00013 -0.00006 -0.00007 0.00005 0.00004 -0.00009 -0.00038 0.00024 0.00023 -0.00011 -0.00011 0.00011 -0.00043 -0.00015 0.00057 -0.00127 -0.00211 -0.00213 0.00158 0.00160 0.00220 0.00006 0.00016 -0.00002 0.00001 -0.00003 0.00000 0.00006 0.00005 -0.00017 0.00029 0.00002 -0.00021 0.00025 0.00007 -0.00016 0.00030 -0.00008 0.00234 -0.00252 -0.00013 0.00229 -0.00257 0.00382 -0.00073 -0.00100 -0.00036 -0.00087 -0.00071 -0.00013 -0.00012 -0.00008 0.00016 0.00016 -0.00194 -0.00032 -0.00032 0.00067 0.00292 -0.00153 -0.00064 -0.00061 0.00067 0.00065 0.00131 0.00076 0.00010 0.00015 -0.00026 -0.00026 -0.00052 -0.00079 -0.00009 0.00088 0.00016 -0.00023 -0.00025 0.00008 0.00003 0.00019 0.00010 -0.00034 0.00054 -0.00019 -0.00002 0.00018 -0.00005 0.00013 0.00036 -0.00013 0.00153 0.00176 0.00127 -0.00124 -0.00101 -0.00150 -0.00065 -0.00052 -0.00084 -0.00045 -0.00032 -0.00064 0.00611 -0.00046 -0.00117 0.00047 -0.00022 -0.00082 -0.00011 -0.00010 -0.00016 -0.00019 -0.00019 -0.00223 -0.00037 -0.00037 0.00095 0.00159 -0.00141 -0.00070 -0.00068 0.00071 0.00069 0.00122 0.00038 0.00034 0.00038 -0.00037 -0.00037 -0.00041 -0.00122 -0.00024 0.00145 -0.00111 -0.00233 -0.00239 0.00164 0.00161 0.00235 0.00016 -0.00019 0.00052 -0.00018 -0.00005 0.00018 0.00001 0.00019 0.00019 0.00016 0.00154 0.00154 0.00152 -0.00117 -0.00117 -0.00120 -0.00073 0.00183 -0.00338 -0.00057 0.00199 -0.00323 3.53819 2.82202 2.62795 2.44854 1.96016 2.88173 2.08805 2.08803 2.08877 2.08527 2.08530 2.88683 2.07824 2.07816 2.02917 1.96863 1.86130 1.88787 1.88744 1.97102 1.97156 1.88145 1.91224 1.93829 1.93809 1.89064 1.89053 1.89277 2.13191 1.86206 2.28922 1.94747 1.86345 1.86373 1.93231 1.93268 1.92186 3.14158 -1.01680 1.01637 0.00046 -3.14021 -3.14127 -0.00086 3.14095 -1.05433 1.05331 1.06970 -3.12558 -1.01794 -1.07120 1.01670 3.12435 3.14158 1.06869 -1.06812 0.00103 -2.07186 2.07452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001053 0.000208 0.004898 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.757396e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 4 5 5 5 6 7 7 7 4 6 6 15 5 8 9 10 11 12 7 13 14 1.8691 1.4936 1.3913 1.2955 1.0374 1.5254 1.105 1.105 1.1054 1.1036 1.1036 1.5288 1.1 1.0999 -DE/DX = 0.0011|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 6 2 2 2 5 5 8 4 4 4 10 10 11 2 2 3 1 1 1 6 6 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 6 15 5 8 9 8 9 9 10 11 12 11 12 12 3 7 7 6 13 14 13 14 14 116.2083 112.7029 106.725 108.207 108.1817 112.8904 112.9225 107.7292 109.5416 111.036 111.0225 108.347 108.3406 108.4711 122.2192 106.7018 131.079 111.6454 106.9014 106.9206 110.6188 110.6423 109.98 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 6 6 6 4 4 15 15 2 2 2 8 8 8 9 9 9 2 2 2 3 3 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 5 8 9 3 7 2 7 10 11 12 10 11 12 10 11 12 1 13 14 1 13 179.9901 -58.2478 58.2038 0.0368 -179.918 -179.9922 -0.0497 179.9527 -60.4195 60.3413 61.201 -179.1712 -58.4104 -61.3083 58.3195 179.0803 180.041 61.1266 -61.0049 0.0918 -118.8227 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.5019 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,6.2/rA:15ClON2CCC3CHHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.891012 0.000000 3.086697 2.310352 0.000000 5.128803 1.476520 2.719124 0.000000 6.228703 2.337768 4.179601 1.513785 0.000000 2.693857 1.374313 1.282862 2.437237 3.640240 0.000000 1.774914 2.302583 2.568976 3.704633 4.596368 1.511592 0.000000 5.290849 2.097138 2.668788 1.103183 2.203356 2.699802 4.050205 0.000000 5.291872 2.097288 2.667601 1.103167 2.203359 2.699143 4.049675 1.808408 0.000000 7.194648 3.326572 4.868655 2.165081 1.096577 4.539881 5.621601 2.584656 2.585382 0.000000 6.319822 2.581872 4.587446 2.171754 1.098548 3.893814 4.636626 3.113948 2.550923 1.775350 0.000000 6.317874 2.580745 4.587712 2.171710 1.098573 3.893407 4.635804 2.551491 3.113876 1.775343 1.762762 0.000000 2.380255 2.576752 3.270625 3.986069 4.661453 2.170698 1.110878 4.583947 4.214879 5.712139 4.436853 4.778910 0.000000 2.380292 2.573671 3.272457 3.983913 4.658115 2.170749 1.110942 4.214455 4.581540 5.708838 4.775830 4.432616 1.790599 0.000000 2.738069 3.241348 1.015414 3.731999 5.194506 2.005844 2.857026 3.606564 3.605289 5.874107 5.575898 5.576274 3.615470 3.618741 0.000000 7.1852305 0.8842666 0.7993976 -9.94827 -9.88778 -9.18465 -7.01031 -6.99651 -6.99601 -0.99007 -0.83397 -0.79529 -0.70807 -0.64509 -0.56829 -0.52211 -0.47042 -0.45155 -0.44437 -0.41837 -0.39074 -0.35582 -0.34195 -0.34123 -0.30163 -0.29760 -0.27126 -0.26389 -0.23207 -0.21891 -0.02528 -0.00348 0.07781 0.09117 0.09559 0.11656 0.12036 0.14718 0.16366 0.17349 0.17372 0.19027 0.20096 0.22991 0.24409 0.25002 0.26061 0.27671 0.29215 0.29595 0.30775 0.35147 0.39590 0.40053 0.41339 0.46495 0.49550 0.54026 0.54211 0.57827 0.61646 0.70262 0.71873 0.75587 0.79385 0.83829 0.86580 0.87847 0.91270 0.94693 0.98309 1.02681 1.05147 1.06719 1.09073 1.10681 1.13030 1.23129 1.27948 1.38923 1.72223 5.88616 5.89896 5.90879 8.67147 22.38366 22.49702 22.58026 22.63094 31.50673 41.52409 217.55365 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 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 -100.70405 -18.79496 -13.98151 -10.00426 -9.96682 -9.94827 -9.88778 -9.18465 -7.01031 -6.99651 -6.99601 -0.99007 -0.83397 -0.79529 -0.70807 -0.64509 -0.56829 -0.52211 -0.47042 -0.45155 -0.44437 -0.41837 -0.39074 -0.35582 -0.34195 -0.34123 -0.30163 -0.29760 -0.27126 -0.26389 -0.23207 -0.21891 -0.02528 -0.00348 0.07781 0.09117 0.09559 0.11656 0.12036 0.14718 0.16366 0.17349 0.17372 0.19027 0.20096 0.22991 0.24409 0.25002 0.26061 0.27671 0.29215 0.29595 0.30775 0.35147 0.39590 0.40053 0.41339 0.46495 0.49550 0.54026 0.54211 0.57827 0.61646 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0.04471 0.02944 -0.03340 -0.18627 -0.17341 0.04566 0.00019 -0.00009 0.04678 -0.03254 -0.00013 -0.00956 0.00009 0.05825 -0.01952 0.00002 0.00005 -0.10460 0.00008 -0.01608 -0.07332 0.00485 -0.09264 0.05136 0.10673 -0.03889 -0.00010 0.01204 0.00128 0.00158 0.00004 0.05781 -0.10676 0.00113 0.04392 0.00000 -0.00683 0.00007 0.04848 -0.10301 -0.00036 -0.03287 -0.04020 -0.02498 0.04474 -0.15179 -0.00489 0.23854 0.09762 0.00215 0.23702 0.17155 0.00031 0.15259 -0.02778 0.12944 -0.16182 0.41007 -0.91244 -0.49523 0.00436 0.00081 -0.07254 -0.00189 0.53271 -0.03756 -0.04516 -0.67740 0.15414 0.00013 -0.01178 0.02601 0.03009 0.00655 -0.00199 -0.00814 -0.00484 -0.01075 0.00834 0.00571 0.00007 -0.00010 0.00113 -0.00108 0.00007 0.00092 0.00081 0.00212 -0.00019 0.00142 0.00000 -0.01250 0.00363 0.00171 0.00829 0.00703 -0.02163 -0.11040 -0.13573 0.02087 0.00024 -0.00015 0.01982 -0.05987 0.00011 0.01399 0.00026 0.07024 0.03228 0.00035 0.00000 -0.14326 0.00042 -0.08185 -0.65314 -0.28250 -0.69042 0.40705 1.45309 -0.10743 -0.00061 -0.32518 -0.03722 0.46499 -0.00236 -0.47708 -1.06340 0.00627 -0.11251 0.00039 -0.31285 0.00553 -0.06147 0.46106 -0.00836 -0.66110 -0.88486 -0.15709 -0.06599 -0.41782 -0.01317 0.03607 0.09878 -0.00183 -0.48502 1.42884 -0.00105 -1.60571 -0.22132 0.80898 0.40108 -1.51985 1.58554 -0.12441 0.00384 -0.00108 -0.16528 -0.00181 0.21252 -0.08340 -0.30845 0.56026 0.10350 -0.00063 0.05940 -0.14365 -0.13964 0.03030 -0.05885 -0.01713 -0.00794 -0.02174 0.01124 -0.02852 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74381 1.22406 0.97365 1.01218 1.08256 0.91766 1.78681 1.79916 1.80271 0.22849 0.22766 0.22748 0.72211 0.87735 0.92136 0.62248 0.87928 0.95756 1.13234 0.85935 0.94742 0.88392 0.97904 1.21252 1.24888 0.13819 0.41309 0.44558 1.15963 0.83061 0.87472 0.73959 1.10419 0.94256 0.92819 0.24328 0.20241 0.31624 1.17444 0.81422 0.75452 0.58878 0.71731 0.92254 0.94013 0.01784 0.11289 0.16572 1.17419 0.81433 0.72703 0.67627 0.90130 0.90443 0.92667 0.16884 0.17992 0.21533 1.17451 0.81423 0.79000 0.20514 0.81839 0.86314 0.82028 0.05620 0.08441 0.14165 1.17429 0.81410 0.72681 0.81867 0.76354 0.92786 0.96976 0.07070 0.18630 0.24597 0.51297 0.25850 0.51296 0.25845 0.51115 0.27755 0.51100 0.25975 0.51098 0.25975 0.50102 0.20909 0.50098 0.20911 0.49938 0.23652 1.1665 -0.9719 0.4892 1.5952 -49.4878 -49.7240 -48.9729 0.2067 0.1370 0.4239 -0.0929 -0.3291 0.4220 0.2067 0.1370 0.4239 97.0331 -27.2848 -13.9280 15.3465 -5.0420 -11.5719 21.0044 -9.7764 -5.9305 4.2565 -1550.3746 -198.4246 -118.7584 71.4491 64.2277 67.8232 30.5444 48.9079 28.7960 -271.8683 -272.1145 -56.4857 1.7774 23.8438 24.6879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.5019 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,6.2/rA:15ClON2CCC3CHHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.034676 0.000000 3.162387 2.352815 0.000000 5.266625 1.493591 2.752426 0.000000 6.455250 2.422578 4.246123 1.525379 0.000000 2.817606 1.391272 1.295464 2.449874 3.718385 0.000000 1.869098 2.344252 2.572618 3.750457 4.740938 1.528827 0.000000 5.409024 2.117360 2.680394 1.105007 2.204332 2.701763 4.085028 0.000000 5.407903 2.117023 2.679942 1.104994 2.204716 2.701042 4.083510 1.784854 0.000000 7.377104 3.393664 4.877722 2.162580 1.105418 4.578955 5.737512 2.550519 2.551666 0.000000 6.588191 2.679773 4.675776 2.180180 1.103580 3.999049 4.821682 3.118158 2.554810 1.791041 0.000000 6.587712 2.678924 4.675263 2.180020 1.103594 3.998421 4.821513 2.554693 3.118300 1.790980 1.790960 0.000000 2.428754 2.621954 3.262121 4.041970 4.836548 2.175221 1.099953 4.624687 4.260882 5.868208 4.662925 4.997176 0.000000 2.428995 2.621312 3.263423 4.042446 4.836354 2.175484 1.099908 4.263809 4.623779 5.868213 4.996439 4.662553 1.801801 0.000000 2.616728 3.239774 1.037389 3.787565 5.271790 1.947246 2.707500 3.666410 3.665712 5.914676 5.661983 5.661564 3.453098 3.454760 0.000000 7.4149875 0.8283297 0.7559223 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 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= 1953 NPrTT= 9486 LenC2= 1845 LenP2D= 6514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.99D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 91 91 91 91 91 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -746.626616965497 -746.629383700803 -0.002766735306 -746.739218446807 -0.109834746004 -746.702334254421 0.036884192386 -746.779725262621 -0.077391008200 -746.781679908611 -0.001954645990 -746.781737703577 -0.000057794966 -746.781748407936 -0.000010704359 -746.781857668336 -0.000109260400 -746.781857710860 -0.000000042524 -746.781857724361 -0.000000013501 -746.781857760867 -0.000000036505 -746.781857763695 -0.000000002828 -746.781857764024 -0.000000000329 -746.781857764063 -0.000000000039 -746.781857764061 0.000000000002 -746.781857764 16 7.444300516472e+02 -2.480683511996e+03 6.306604113848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58917965e-01 -3.82367291e-01 1.92477839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.037953195 0.013396240 -0.004031319 0.001408372 -0.006982193 0.004388456 0.014926040 0.006151966 -0.005823859 -0.001157853 -0.004068293 0.002772219 0.008899676 -0.002503956 0.000494362 0.001537077 -0.001055585 0.000418502 0.017871906 -0.019669679 0.010529634 0.002072243 0.002939494 -0.000504546 0.001729111 0.001456291 -0.002808286 0.005204620 0.002079085 -0.002001596 -0.000680431 0.002118972 0.003643888 -0.001539820 -0.002316121 -0.003219505 0.000636625 0.001913772 -0.006239967 0.001492704 0.006423124 0.000630600 -0.014447075 0.000116882 0.001751417 0.037953195 0.008601606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.789164487583 -746.789215210054 -0.000050722471 -746.789212038492 0.000003171562 -746.789217979037 -0.000005940546 -746.789218530380 -0.000000551343 -746.789240460348 -0.000021929968 -746.789240507360 -0.000000047012 -746.789240472877 0.000000034483 -746.789240529209 -0.000000056332 -746.789240533750 -0.000000004541 -746.789240533938 -0.000000000188 -746.789240533946 -0.000000000007 -746.789240533942 0.000000000004 -746.789240534 13 7.441203525298e+02 -2.466300399840e+03 6.236255452227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -100.706483 -18.801538 -13.987695 -10.007551 -9.975003 -9.952495 -9.894684 -9.185211 -7.011165 -6.997441 -6.996754 -0.984129 -0.830646 -0.780626 -0.706083 -0.651700 -0.570658 -0.517750 -0.462522 -0.444311 -0.443259 -0.418679 -0.383396 -0.356454 -0.345125 -0.345018 -0.302405 -0.300115 -0.274078 -0.267301 -0.234016 -0.227620 -0.040897 -0.029425 0.067995 0.087704 0.092277 0.110109 0.121202 0.139850 0.162639 0.164452 0.175399 0.183242 0.192979 0.213694 0.245167 0.246790 0.266351 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2.931452 2.588599 2.737741 2.748703 3.049990 2.812765 3.265711 3.128376 3.038072 2.751253 2.584412 2.476341 2.576869 2.638167 2.860723 2.990396 2.748539 3.619044 5.259771 16.519452 16.559351 16.529268 34.767090 57.409932 57.405146 57.383428 57.382304 80.068701 105.846178 561.726141 7.441203525298D+02 PT182.600S 2017-10-22T17:29:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C H H H H H H H H -0.006399 -0.260345 -0.341425 -0.208389 -0.688315 0.232043 -0.697999 0.228527 0.228581 0.211304 0.229245 0.229267 0.289898 0.289904 0.264103 0.00000 -9.95249 -9.89468 -9.18521 -7.01117 -6.99744 -6.99675 -0.98413 -0.83065 -0.78063 -0.70608 -0.65170 -0.57066 -0.51775 -0.46252 -0.44431 -0.44326 -0.41868 -0.38340 -0.35645 -0.34513 -0.34502 -0.30241 -0.30011 -0.27408 -0.26730 -0.23402 -0.22762 -0.04090 -0.02943 0.06799 0.08770 0.09228 0.11011 0.12120 0.13985 0.16264 0.16445 0.17540 0.18324 0.19298 0.21369 0.24517 0.24679 0.26635 0.27129 0.28814 0.28822 0.30507 0.34138 0.39105 0.39518 0.40324 0.45669 0.49281 0.53991 0.54145 0.57029 0.60929 0.69924 0.70765 0.74455 0.79127 0.82702 0.85994 0.87570 0.90724 0.94501 0.98489 1.01982 1.05513 1.06513 1.07840 1.09542 1.12234 1.21975 1.25903 1.40215 1.70813 5.88326 5.89914 5.90871 8.65435 22.37709 22.49402 22.56752 22.61969 31.50150 41.51243 217.52923 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 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 -100.70648 -18.80154 -13.98770 -10.00755 -9.97500 -9.95249 -9.89468 -9.18521 -7.01117 -6.99744 -6.99675 -0.98413 -0.83065 -0.78063 -0.70608 -0.65170 -0.57066 -0.51775 -0.46252 -0.44431 -0.44326 -0.41868 -0.38340 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0.02168 0.03801 0.03920 0.00908 0.05509 -0.16182 0.05127 -0.03174 -0.07022 -0.29532 -0.21431 -0.80393 -0.74833 -0.40585 -0.12270 -1.05944 0.61564 0.34003 -1.44193 0.36653 -0.31823 0.21566 0.23899 -0.79178 0.35406 0.14026 0.06968 -0.86392 0.08097 0.08156 -0.03648 -0.80944 0.15838 0.23051 0.56049 -0.04036 -0.26902 -0.20936 0.21104 0.62159 0.01157 -0.05940 -0.01488 -0.66063 0.09354 -1.24206 -0.64266 0.17721 -0.49377 0.88152 -1.82474 -0.13863 -0.07130 -1.33926 -1.02620 0.33491 0.00507 -0.28917 0.17141 0.17587 0.04785 -0.04703 -0.02324 -0.14547 -0.00010 -0.12883 0.01178 -0.02845 0.01021 -0.00335 -0.00001 0.00004 -0.00004 -0.00039 -0.00026 -0.00004 -0.00003 -0.00031 -0.00006 -0.00004 -0.00012 0.00685 0.02232 0.04916 -0.02820 -0.09711 -0.06866 -0.04801 0.06321 0.10292 -0.14870 0.12497 -0.08033 -0.00778 0.03572 -0.07094 -0.04994 0.01063 0.04763 0.10244 -0.00785 -0.03597 -0.01059 0.09143 0.00990 -0.04743 -0.05855 -0.01639 -0.00776 -0.06685 -0.03669 0.01808 0.08552 0.01655 0.02019 -0.01058 0.02940 0.07507 0.04477 -0.01150 -0.04886 0.05661 0.00362 0.02369 0.02566 0.04441 0.03007 0.08409 0.07710 -0.06615 -0.15087 0.11206 -0.15407 -0.06783 -0.00796 0.05111 0.20253 0.25619 -0.02635 0.04831 0.09956 -0.07895 0.31708 -0.30185 -0.86830 -0.06587 -0.04201 -0.57939 0.59581 -0.67315 0.15144 -0.11175 -0.06806 0.01568 -0.00042 0.00768 0.02455 0.02406 0.00033 0.00510 -0.00013 0.00256 -0.00296 0.00485 0.00001 -0.00002 0.00043 0.00157 0.00400 0.00033 0.00007 0.00026 0.00045 0.00025 0.00179 -0.01006 -0.01754 -0.00983 -0.00236 -0.01133 -0.01873 -0.02402 0.02076 0.05787 -0.07475 0.05111 -0.06922 -0.01703 0.03224 -0.02943 -0.03916 0.00850 0.05540 0.16173 -0.05142 -0.03216 -0.07158 0.29433 -0.21486 -0.80380 -0.74904 -0.40577 -0.12222 -1.05737 -0.62458 0.32125 1.44399 0.36709 0.32294 0.21738 0.27433 0.77798 0.35768 -0.13869 -0.46230 0.73392 0.08215 0.08242 -0.04367 0.80654 0.17082 0.23027 0.55794 0.03823 -0.27096 -0.21002 0.21195 -0.62212 0.01628 -0.05827 0.01634 -0.66034 0.09286 -1.24066 -0.64028 0.17736 -0.49141 0.88820 1.82675 0.13866 -0.09424 1.34177 -1.01306 0.33752 0.00440 -0.28693 0.17078 -0.17578 0.04806 -0.04708 -0.02342 -0.14539 -0.00015 -0.12883 0.01179 -0.02829 0.01013 -0.00339 -0.00002 -0.00005 0.00009 -0.00011 0.00001 -0.00002 0.00012 -0.00047 0.00000 -0.00020 0.00000 0.01234 0.10079 -0.05000 0.04000 0.02880 -0.02895 -0.15641 -0.18038 0.08500 0.00161 -0.00007 0.04434 -0.04283 -0.01227 -0.00185 -0.00032 0.06218 -0.01971 0.00002 0.00009 -0.11499 -0.01582 -0.00003 -0.08059 -0.05405 0.06694 0.09437 0.09789 -0.03439 0.00003 0.00330 -0.00010 -0.00367 0.00002 0.02975 -0.10886 0.00256 -0.03899 -0.00013 -0.00441 -0.00135 0.03885 -0.09880 -0.04507 0.00011 -0.04072 -0.03747 0.10637 -0.00075 -0.12168 0.22291 -0.02422 -0.00084 -0.18233 0.25399 0.00013 0.09897 0.07237 0.31958 -0.18599 0.11298 -1.00101 0.33341 -0.00094 -0.00081 -0.04654 -0.00094 0.53400 0.01901 -0.03325 -0.71498 0.12875 0.00005 0.01220 0.02371 0.03735 0.00359 -0.00126 -0.00391 -0.00575 -0.01435 0.00693 0.00713 0.00009 -0.00005 0.00124 -0.00074 -0.00005 0.00095 0.00090 0.00284 -0.00001 0.00182 0.00000 -0.01173 0.00796 0.00158 0.00802 0.00901 -0.01802 -0.09170 -0.14334 0.05044 0.00099 -0.00007 0.02024 -0.06192 0.01312 0.00218 -0.00026 0.06380 0.04076 0.00011 0.00010 -0.14588 -0.07543 -0.00028 -0.54920 -0.67655 0.33007 0.67426 1.23366 -0.03660 0.00451 -0.33556 0.00040 -0.48450 -0.00292 -0.49722 -0.92722 0.02192 0.08620 -0.00047 -0.24908 -0.08291 -0.03693 0.38531 -1.01177 -0.00486 0.13271 -0.04388 -0.10225 -0.00305 -0.36443 0.19293 -0.21943 0.00250 0.77010 1.07100 0.00136 -1.31106 -0.00576 0.42208 0.40672 -1.16331 2.16601 0.46122 -0.00237 0.00012 -0.08244 -0.00024 -0.04968 0.22567 -0.33859 0.60032 0.07865 -0.00035 -0.08493 -0.17853 -0.19031 0.02184 -0.06038 -0.00208 -0.01372 -0.03014 0.00424 -0.03868 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22403 0.97405 1.01214 1.08437 0.92474 1.78595 1.79881 1.80259 0.22900 0.22796 0.22773 0.70537 0.86955 0.91697 0.65773 0.89340 0.96994 1.13238 0.85934 0.94832 0.89576 0.96912 1.20520 1.24813 0.15281 0.41454 0.44826 1.15977 0.83045 0.88435 0.77544 1.07163 0.93967 0.92103 0.21332 0.21757 0.31666 1.17445 0.81423 0.75216 0.59710 0.71575 0.91801 0.93750 0.01781 0.11805 0.16429 1.17422 0.81435 0.72571 0.68510 0.88865 0.90552 0.92621 0.15821 0.18330 0.21707 1.17454 0.81424 0.79041 0.22207 0.80779 0.85813 0.81887 0.04706 0.08884 0.15029 1.17439 0.81408 0.72895 0.82402 0.73186 0.91246 0.96837 0.08037 0.18764 0.23547 0.51236 0.25749 0.51237 0.25748 0.50702 0.28119 0.50894 0.26340 0.50892 0.26338 0.50485 0.20306 0.50487 0.20304 0.49480 0.24734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C H H H H H H H H -0.048197 -0.273868 -0.329884 -0.209349 -0.678326 0.227753 -0.657617 0.230150 0.230151 0.211786 0.227665 0.227695 0.292084 0.292091 0.257866 0.00000 5.52551991e-01 -4.78457957e-01 2.41851578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4044 -1.2161 0.6147 1.9569 -49.0496 -50.7748 -49.3414 0.7526 -0.2276 0.9224 0.6723 -1.0529 0.3805 0.7526 -0.2276 0.9224 105.1618 -31.6611 -12.6286 17.6344 -6.5891 -11.2186 22.6490 -11.0596 -4.8540 3.8906 -1650.4104 -206.4203 -116.1824 90.1062 60.4252 86.3604 31.8146 45.3817 27.9669 -289.2195 -287.7761 -57.9848 1.2303 21.3364 30.8656 0 -746.7892405 5.56E-9 3.626E-4 0.499871,-0.7827742,0.2829032,0.5595757,-0.1692078,0.6858179 C01 [X(C4H8Cl1N1O1)] 0.552552 -0.478458 0.2418516 @ -0.000941018 0.000443757 -0.000176383 -0.000175609 0.000484582 -0.000276956 -0.000294614 -0.000089041 0.000085262 0.000274971 0.000037381 -0.000058346 -0.000308387 0.000174315 -0.000071983 -0.000308067 -0.000540075 0.000377687 0.001772040 -0.000457658 0.000078375 -0.000089705 -0.000102711 0.000049466 -0.000082353 -0.000073162 0.000090586 -0.000004692 -0.000087710 0.000065062 0.000026136 -0.000046213 -0.000031929 0.000042791 0.000008991 0.000055049 -0.000136043 0.000083445 -0.000059187 -0.000135558 0.000102464 -0.000041357 0.000360107 0.000061637 -0.000085346 113.5019 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,6.2/rA:15ClON2CCC3CHHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000193264 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 113.5019 0 1 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,6.2/rA:15ClON2CCC3CHHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19714.inp" -scrdir="/scratch/" chk=000193264-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 000193264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001736 0.000354 0.006589 0.002758 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.681319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 351.7652778667 94 212 94 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.5019 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,6.2/rA:15ClON2CCC3CHHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.034676 0.000000 3.162388 2.352814 0.000000 5.266625 1.493592 2.752426 0.000000 6.455250 2.422578 4.246122 1.525378 0.000000 2.817606 1.391272 1.295464 2.449875 3.718384 0.000000 1.869098 2.344252 2.572617 3.750457 4.740937 1.528826 0.000000 5.409024 2.117360 2.680393 1.105007 2.204332 2.701764 4.085028 0.000000 5.407904 2.117022 2.679942 1.104993 2.204715 2.701042 4.083509 1.784854 0.000000 7.377103 3.393663 4.877721 2.162580 1.105418 4.578955 5.737512 2.550519 2.551665 0.000000 6.588192 2.679773 4.675775 2.180180 1.103580 3.999049 4.821682 3.118159 2.554810 1.791041 0.000000 6.587713 2.678925 4.675263 2.180021 1.103595 3.998422 4.821514 2.554693 3.118301 1.790980 1.790960 0.000000 2.428755 2.621955 3.262121 4.041971 4.836548 2.175221 1.099954 4.624688 4.260882 5.868208 4.662926 4.997177 0.000000 2.428994 2.621312 3.263423 4.042446 4.836354 2.175483 1.099908 4.263809 4.623779 5.868213 4.996439 4.662554 1.801801 0.000000 2.616727 3.239774 1.037390 3.787565 5.271789 1.947246 2.707499 3.666410 3.665712 5.914676 5.661983 5.661565 3.453098 3.454760 0.000000 C4H8ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.5019 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,6.2/rA:15ClON2CCC3CHHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 7.4149904 0.8283297 0.7559224 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= 1953 NPrTT= 9486 LenC2= 1845 LenP2D= 6514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.99D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 91 91 91 91 91 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -746.637436864970 -746.631185094684 0.006251770287 -746.743924703490 -0.112739608806 -746.700358121657 0.043566581833 -746.786491661037 -0.086133539381 -746.789075534906 -0.002583873868 -746.789142813867 -0.000067278961 -746.789161298171 -0.000018484304 -746.789250477900 -0.000089179729 -746.789250463830 0.000000014070 -746.789250518504 -0.000000054674 -746.789250564795 -0.000000046291 -746.789250581781 -0.000000016987 -746.789250582819 -0.000000001038 -746.789250582870 -0.000000000050 -746.789250582877 -0.000000000008 -746.789250583 16 7.441203296631e+02 -2.466300410155e+03 6.236255520427e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932269. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10916487. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.13D-15 2.08D-09 XBig12= 8.24D+01 5.12D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.13D-15 2.08D-09 XBig12= 4.14D+01 2.06D+00. 45 vectors produced by pass 2 Test12= 4.13D-15 2.08D-09 XBig12= 1.21D-01 7.90D-02. 45 vectors produced by pass 3 Test12= 4.13D-15 2.08D-09 XBig12= 6.48D-05 1.41D-03. 25 vectors produced by pass 4 Test12= 4.13D-15 2.08D-09 XBig12= 5.27D-09 9.80D-06. 4 vectors produced by pass 5 Test12= 4.13D-15 2.08D-09 XBig12= 3.27D-13 7.94D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 209 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.672 -5.965 60.762 0.000 0.000 40.189 122.105 -18.695 117.904 0.000 0.012 60.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT218.700S 2017-10-22T17:30:38.000+02:00 -100.70648 -18.80154 -13.98770 -10.00755 -9.97500 -9.95250 -9.89469 -9.18521 -7.01116 -6.99744 -6.99675 -0.98413 -0.83065 -0.78062 -0.70608 -0.65170 -0.57066 -0.51775 -0.46252 -0.44431 -0.44326 -0.41868 -0.38340 -0.35646 -0.34513 -0.34502 -0.30241 -0.30012 -0.27408 -0.26730 -0.23402 -0.22762 -0.04090 -0.02943 0.06800 0.08770 0.09228 0.11011 0.12120 0.13986 0.16264 0.16445 0.17540 0.18324 0.19298 0.21369 0.24517 0.24678 0.26636 0.27129 0.28815 0.28821 0.30507 0.34139 0.39105 0.39517 0.40322 0.45669 0.49281 0.53988 0.54146 0.57030 0.60927 0.69927 0.70766 0.74453 0.79125 0.82702 0.85994 0.87569 0.90724 0.94500 0.98489 1.01982 1.05514 1.06513 1.07840 1.09542 1.12235 1.21974 1.25903 1.40215 1.70811 5.88333 5.89912 5.90871 8.65436 22.37708 22.49402 22.56752 22.61969 31.50150 41.51242 217.52923 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C H H H H H H H H -0.048219 -0.273851 -0.329890 -0.209369 -0.678335 0.227741 -0.657554 0.230151 0.230150 0.211792 0.227671 0.227699 0.292069 0.292076 0.257868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O N C C C C -0.048219 -0.273851 -0.072022 0.250933 -0.011173 0.227741 -0.073408 0.00000 5.92478003e-01 -4.91651725e-01 1.24831097e-03 8.66721446e+01 -5.96537304e+00 6.07619564e+01 2.27795484e-04 2.88015318e-04 4.01888914e+01 -15.5814 -6.4864 -0.0036 -0.0031 -0.0028 8.3186 37.9687 83.5269 125.7471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1157 83.1092 125.6862 135.4994 242.6671 248.3346 326.4352 388.7470 513.3319 623.2509 712.6481 798.7217 820.8409 847.8594 914.3235 933.3483 1009.6199 1033.1940 1111.9646 1136.5229 1140.9859 1223.8152 1244.5187 1298.3036 1362.0754 1400.1995 1428.5122 1463.1853 1474.4870 1487.4493 1644.7358 2994.8622 3012.7425 3061.9562 3069.5238 3091.8947 3106.4512 3140.9651 3381.6539 3.5497 2.7096 2.0541 4.5520 1.2293 6.2970 4.8265 3.7623 3.1588 4.0859 6.2811 1.0916 3.5309 1.1748 4.9212 1.5729 1.8106 2.5046 2.2423 1.4519 1.1119 1.4332 1.1375 1.7648 1.5068 1.2809 1.0945 1.0404 1.0580 1.0712 7.1143 1.0357 1.0586 1.0563 1.1062 1.0984 1.1026 1.1091 1.0756 0.0026 0.0110 0.0191 0.0492 0.0427 0.2288 0.3030 0.3350 0.4904 0.9351 1.8795 0.4103 1.4017 0.4976 2.4239 0.8073 1.0874 1.5753 1.6335 1.1050 0.8528 1.2647 1.0380 1.7527 1.6471 1.4796 1.3159 1.3124 1.3552 1.3963 11.3390 5.4732 5.6609 5.8350 6.1410 6.1868 6.2691 6.4469 7.2468 3.6077 1.3861 16.5232 1.8260 2.2320 3.8641 11.7769 3.4358 3.9466 5.1175 28.6969 0.0651 16.8179 52.2816 17.1392 19.9159 137.9751 178.9868 3.6102 4.4833 0.1596 122.7473 0.0090 78.2138 9.3632 23.9600 22.8570 11.9611 6.4969 14.0197 121.4683 21.1469 15.8842 7.3261 6.4887 29.5856 48.3249 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