Gaussian 09 GINC-KIMIK2123 CBGUSER 000035142 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.97959999999995 0 1 AuxInfo=1/0/N:8,9,10,7,6,1,2,5,3,4/E:(2,3)(6,7)(9,10)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:15ClClN2N2N2CC3CC3C3HHHHH/rB:;;;;s1s2;s3s4s6;s6;s3s5;s4s5;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9107.inp" -scrdir="/scratch/" chk=000035142.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 4 5 5 6 6 8 8 8 9 10 6 6 7 9 7 10 9 10 7 8 11 12 13 14 15 1.8159 1.8158 1.3428 1.3427 1.3427 1.3428 1.343 1.3428 1.4911 1.5477 1.0966 1.0966 1.0965 1.0828 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 9 1 1 1 2 2 7 3 3 4 6 6 6 11 11 12 3 3 5 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 10 2 7 8 7 8 8 4 6 6 11 12 13 12 13 13 5 14 14 5 15 15 113.3715 113.3706 113.3636 107.2759 110.086 105.8489 110.0798 105.8701 117.1609 126.633 116.6894 116.6776 111.0765 111.0768 111.9466 107.1612 107.6793 107.6861 126.6269 116.6824 116.6906 126.6342 116.6755 116.6902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 9 9 7 7 10 10 7 7 10 10 9 9 1 1 2 2 8 8 1 1 1 2 2 2 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 7 7 10 10 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 6 5 14 3 6 5 15 3 14 4 15 3 4 3 4 3 4 11 12 13 11 12 13 11 12 13 0.0106 179.9914 -0.0053 180.0 -0.0147 -179.9954 0.0143 179.9972 0.005 179.9997 -0.01 -179.9928 59.0399 -120.9774 -59.0165 120.9662 179.9999 -0.0174 -177.2577 63.571 -56.8478 -63.5763 177.2525 56.8336 59.5874 -59.5838 179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 76 100 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= 3081 NPrTT= 15101 LenC2= 2868 LenP2D= 9756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.88D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00884 0.01615 0.02447 0.02448 0.02449 0.02449 0.02449 0.05632 0.05663 0.05873 0.07724 0.14395 0.15931 0.16000 0.16000 0.16008 0.16374 0.19806 0.20434 0.23133 0.24283 0.24910 0.24993 0.25136 0.27368 0.28062 0.33445 0.34058 0.34111 0.34216 0.35651 0.35893 0.51616 0.51766 0.56017 0.56594 0.56638 0.58211 RFO step: Lambda=-3.82991785D-05 EMin= 2.30000037D-03 1 2 3 0.00171073 0.00001440 0.00000000 0.00001467 0.00001359 0.00001359 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3.56024 3.56013 2.58826 2.57476 2.58496 2.58522 2.58965 2.57898 2.88592 2.87887 2.08295 2.08295 2.08181 2.06713 2.06726 2.00753 2.00639 1.99329 1.89458 1.87184 1.90246 1.87189 1.90249 2.01727 2.17560 2.06346 2.04412 1.92060 1.92060 1.90796 1.88948 1.91256 1.91257 2.19190 2.04606 2.04523 2.19166 2.04507 2.04646 -0.00002 -3.14159 0.00002 -3.14157 -0.00001 3.14156 0.00004 3.14153 0.00001 -3.14158 -0.00005 -3.14153 1.01612 -2.12545 -1.01612 2.12549 3.14155 -0.00002 -3.13384 1.06865 -1.03260 -1.06864 3.13385 1.03260 1.04040 -1.04030 -3.14155 0.00139 0.00140 -0.00023 -0.00093 -0.00021 0.00032 0.00104 -0.00046 0.00004 -0.00116 -0.00007 -0.00007 -0.00036 -0.00009 -0.00006 -0.00032 -0.00021 -0.00015 -0.00017 -0.00020 -0.00020 -0.00021 -0.00021 0.00094 0.00053 0.00049 -0.00102 -0.00003 -0.00003 0.00049 -0.00002 -0.00020 -0.00020 0.00023 -0.00002 -0.00021 -0.00009 -0.00002 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00020 0.00020 0.00020 0.00000 0.00000 0.00018 0.00026 0.00022 -0.00025 -0.00018 -0.00022 -0.00004 0.00004 0.00000 0.00317 0.00318 0.00023 -0.00050 -0.00010 0.00017 0.00064 -0.00011 0.00088 -0.00319 -0.00027 -0.00026 0.00039 -0.00031 -0.00031 -0.00201 -0.00212 -0.00251 -0.00238 -0.00282 0.00214 -0.00282 0.00214 0.00337 0.00197 0.00000 -0.00196 -0.00196 -0.00195 0.00043 0.00098 0.00128 0.00127 0.00230 -0.00105 -0.00125 0.00237 -0.00146 -0.00091 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00287 -0.00286 0.00288 0.00288 0.00000 0.00001 -0.00041 0.00086 0.00023 -0.00084 0.00043 -0.00020 -0.00062 0.00064 0.00001 0.00533 0.00536 -0.00028 -0.00128 0.00003 0.00101 0.00221 -0.00045 0.00007 -0.00292 0.00005 0.00004 -0.00150 0.00012 0.00024 -0.00007 0.00093 0.00168 -0.00286 0.00166 -0.00213 0.00164 -0.00214 0.00354 0.00048 0.00269 -0.00317 0.00095 0.00095 0.00325 -0.00143 -0.00190 -0.00190 -0.00075 0.00104 -0.00028 -0.00227 0.00084 0.00142 0.00006 -0.00001 -0.00004 -0.00005 0.00001 0.00009 -0.00013 0.00021 -0.00006 -0.00005 0.00015 -0.00019 -0.00077 -0.00084 0.00090 0.00083 0.00008 0.00001 0.00262 0.00320 0.00292 -0.00329 -0.00270 -0.00299 -0.00035 0.00024 -0.00005 0.00850 0.00855 -0.00005 -0.00178 -0.00007 0.00118 0.00285 -0.00056 0.00095 -0.00612 -0.00022 -0.00022 -0.00111 -0.00018 -0.00008 -0.00208 -0.00119 -0.00083 -0.00529 -0.00121 0.00002 -0.00123 0.00000 0.00689 0.00245 0.00269 -0.00513 -0.00101 -0.00101 0.00368 -0.00047 -0.00062 -0.00063 0.00155 -0.00001 -0.00154 0.00010 -0.00062 0.00052 0.00006 -0.00001 -0.00004 -0.00005 0.00001 0.00008 -0.00012 0.00018 -0.00006 -0.00004 0.00014 -0.00016 -0.00361 -0.00367 0.00374 0.00368 0.00009 0.00002 0.00222 0.00407 0.00315 -0.00413 -0.00229 -0.00320 -0.00097 0.00087 -0.00004 3.56873 3.56868 2.58821 2.57297 2.58489 2.58640 2.59250 2.57843 2.88687 2.87275 2.08273 2.08273 2.08070 2.06694 2.06718 2.00545 2.00520 1.99246 1.88929 1.87063 1.90248 1.87066 1.90250 2.02416 2.17805 2.06615 2.03899 1.91958 1.91958 1.91164 1.88901 1.91194 1.91194 2.19345 2.04604 2.04369 2.19176 2.04445 2.04698 0.00004 3.14159 -0.00002 3.14157 0.00000 -3.14154 -0.00008 -3.14147 -0.00004 3.14156 0.00009 3.14149 1.01252 -2.12912 -1.01238 2.12917 -3.14155 0.00000 -3.13161 1.07271 -1.02945 -1.07277 3.13156 1.02940 1.03943 -1.03943 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001396 0.000416 0.008945 0.001705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.188721e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 4 5 5 6 6 8 8 8 9 10 6 6 7 9 7 10 9 10 7 8 11 12 13 14 15 1.884 1.8839 1.3696 1.3625 1.3679 1.368 1.3704 1.3647 1.5272 1.5234 1.1022 1.1022 1.1016 1.0939 1.0939 -DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 A24 7 7 9 1 1 1 2 2 7 3 3 4 6 6 6 11 11 12 3 3 5 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 10 2 7 8 7 8 8 4 6 6 11 12 13 12 13 13 5 14 14 5 15 15 115.0227 114.9576 114.2071 108.5514 107.2488 109.0027 107.2513 109.0049 115.5808 124.6529 118.2278 117.1193 110.042 110.042 109.3178 108.2592 109.5814 109.582 125.5868 117.2304 117.1829 125.5729 117.1736 117.2535 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 9 9 7 7 10 10 7 7 10 10 9 9 1 1 2 2 8 8 1 1 1 2 2 2 7 7 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 7 7 10 10 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 6 5 14 3 6 5 15 3 14 4 15 3 4 3 4 3 4 11 12 13 11 12 13 11 12 -0.001 180.0001 0.0009 180.0011 -0.0006 -180.0016 0.0026 -180.0036 0.0008 180.0006 -0.0027 180.0035 58.2196 -121.7794 -58.2195 121.7815 -180.0023 -0.0014 -179.5556 61.2291 -59.1637 -61.2284 179.5563 59.1635 59.6105 -59.6048 -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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.97959999999995 AuxInfo=1/0/N:8,9,10,7,6,1,2,5,3,4/E:(2,3)(6,7)(9,10)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:15ClClN2N2N2CC3CC3C3HHHHH/rB:;;;;s1s2;s3s4s6;s6;s3s5;s4s5;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.924500 0.000000 3.103092 3.102658 0.000000 3.720085 3.719812 2.399474 0.000000 5.090195 5.089713 2.399622 2.399538 0.000000 1.815866 1.815760 2.413497 2.413259 4.172173 0.000000 2.716690 2.716498 1.342789 1.342687 2.681100 1.491073 0.000000 2.688425 2.688710 3.805692 2.805993 5.069172 1.547658 2.593339 0.000000 4.320743 4.320248 1.342721 2.681089 1.342992 3.613283 2.244203 4.836753 0.000000 4.754614 4.754283 2.681045 1.342768 1.342764 3.613151 2.244145 4.148748 2.244306 0.000000 3.689580 2.907487 4.139996 2.776824 5.076909 2.195123 2.882909 1.096643 5.020546 4.048101 0.000000 2.907039 3.689750 4.139971 2.777005 5.077029 2.195107 2.882876 1.096616 5.020579 4.048244 1.764900 0.000000 2.856892 2.857176 4.613979 3.893162 6.105695 2.205939 3.528856 1.096537 5.756975 5.235217 1.770705 1.770760 0.000000 4.969378 4.968809 2.069104 3.763919 2.069433 4.477931 3.227678 5.808427 1.082831 3.227833 6.028844 6.028873 6.669480 0.000000 5.650078 5.649701 3.763943 2.069125 2.069282 4.477732 3.227629 4.731679 3.227936 1.082898 4.489697 4.489952 5.826923 4.120045 0.000000 1.6911618 0.6859652 0.6828306 -10.03690 -10.02666 -10.00937 -10.00754 -9.91161 -9.19158 -9.19156 -7.01769 -7.01766 -7.00358 -7.00356 -7.00278 -7.00276 -1.00594 -0.89128 -0.88210 -0.84358 -0.76020 -0.69600 -0.66972 -0.65539 -0.57328 -0.54398 -0.49676 -0.46279 -0.43741 -0.42453 -0.42376 -0.39318 -0.36004 -0.35764 -0.33954 -0.33687 -0.33122 -0.29682 -0.27470 -0.27246 -0.26376 -0.24882 -0.24449 -0.12756 -0.11637 -0.04274 -0.01307 0.04770 0.09088 0.10885 0.12054 0.12853 0.13851 0.15136 0.16917 0.17586 0.18033 0.21380 0.21921 0.23897 0.25189 0.25592 0.25758 0.28151 0.29455 0.31434 0.32978 0.33207 0.35359 0.38151 0.40487 0.40893 0.42070 0.45416 0.46975 0.50840 0.51016 0.53005 0.55290 0.57880 0.60174 0.62311 0.62675 0.64807 0.67303 0.68030 0.70403 0.74159 0.75643 0.76130 0.76672 0.78575 0.81196 0.86845 0.93351 0.99092 0.99259 1.03806 1.09761 1.10938 1.12944 1.18158 1.27352 1.30883 1.33665 1.44361 5.87015 5.89312 5.89794 5.89880 5.90982 5.91775 8.68156 8.73392 22.39395 22.42326 22.42873 22.55457 22.61685 31.42767 31.43186 31.51127 217.56793 217.62032 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 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22400 0.97453 1.01118 1.08813 0.91985 1.79974 1.79901 1.78897 0.22753 0.22758 0.22856 0.88560 0.87659 0.74707 0.88551 0.86109 0.62496 0.74385 1.22400 0.97453 1.01118 1.08813 0.91985 1.79974 1.79900 1.78897 0.22753 0.22758 0.22856 0.88570 0.87651 0.74708 0.88560 0.86095 0.62492 1.15980 0.83016 0.90303 0.72021 1.00945 1.10050 0.82086 -0.03703 0.16024 0.25493 1.15978 0.83018 0.90058 0.72379 0.99604 1.11321 0.82737 -0.03636 0.19547 0.27032 1.15982 0.83025 0.90553 0.70970 1.16758 0.94323 0.81670 0.26831 -0.12303 0.27978 1.17458 0.81368 0.71174 0.95967 0.89059 0.87008 0.73648 0.17461 0.16626 0.08103 1.17438 0.81405 0.78603 0.26052 0.92849 0.88313 0.75704 -0.20425 0.13474 0.23292 1.17424 0.81427 0.72738 0.65472 0.92488 0.83563 0.95160 0.19834 0.07727 0.24075 1.17442 0.81413 0.79435 0.44167 0.89384 0.96880 0.71977 0.18024 0.16757 0.17344 1.17442 0.81411 0.79306 0.44146 0.89896 0.96201 0.72011 0.18336 0.16582 0.17545 0.50834 0.24792 0.50835 0.24789 0.50823 0.23201 0.51894 0.20938 0.51919 0.21010 -1.0373 1.7715 0.0004 2.0528 -74.0866 -70.8832 -72.2419 3.9365 0.0011 -0.0006 -1.6827 1.5207 0.1620 3.9365 0.0011 -0.0006 -71.7479 25.0716 -0.0035 -43.3160 16.6012 0.0016 -33.1295 7.4435 0.0000 -0.0018 -1691.4058 -473.8444 -386.8399 59.5475 0.0189 56.5382 0.0100 0.0137 0.0083 -293.7430 -332.5679 -141.0981 0.0092 0.0061 11.0706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.97959999999995 AuxInfo=1/0/N:8,9,10,7,6,1,2,5,3,4/E:(2,3)(6,7)(9,10)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:15ClClN2N2N2CC3CC3C3HHHHH/rB:;;;;s1s2;s3s4s6;s6;s3s5;s4s5;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.058947 0.000000 3.143125 3.143150 0.000000 3.790476 3.790489 2.424394 0.000000 5.157262 5.157305 2.430532 2.430285 0.000000 1.883996 1.883940 2.487326 2.471419 4.269350 0.000000 2.754624 2.754621 1.369646 1.367901 2.742233 1.527164 0.000000 2.781975 2.781965 3.832154 2.812868 5.107971 1.523430 2.581120 0.000000 4.374202 4.374240 1.362502 2.725942 1.370384 3.711725 2.304565 4.884244 0.000000 4.839777 4.839827 2.726295 1.368041 1.364739 3.705959 2.306926 4.180760 2.296559 0.000000 3.775945 2.965329 4.132052 2.750795 5.077930 2.164889 2.843086 1.102249 5.031518 4.043030 0.000000 2.965324 3.775920 4.131999 2.750735 5.077857 2.164888 2.843043 1.102247 5.031453 4.042947 1.786402 0.000000 2.934618 2.934627 4.634960 3.903747 6.145900 2.155189 3.511536 1.101647 5.800949 5.271379 1.800696 1.800702 0.000000 5.021210 5.021246 2.101646 3.819819 2.108111 4.585205 3.296323 5.867195 1.093878 3.289689 6.050688 6.050627 6.723545 0.000000 5.746389 5.746407 3.820239 2.105988 2.103940 4.574421 3.297900 4.770133 3.291239 1.093948 4.495382 4.495322 5.870765 4.193453 0.000000 1.5822954 0.6696367 0.6599918 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= 124 124 124 124 124 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 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= 15101 LenC2= 2856 LenP2D= 9674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.28D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1277.09724415080 -1277.11738262151 -0.020138470703 -1277.20608456542 -0.088701943910 -1277.21206659332 -0.005982027901 -1277.22917368182 -0.017107088501 -1277.23023483967 -0.001061157853 -1277.23034797214 -0.000113132469 -1277.23035117463 -0.000003202487 -1277.23051415289 -0.000162978263 -1277.23051421544 -0.000000062552 -1277.23051419661 0.000000018836 -1277.23051434672 -0.000000150113 -1277.23051435617 -0.000000009445 -1277.23051435628 -0.000000000112 -1277.23051435631 -0.000000000029 -1277.23051435629 0.000000000019 -1277.23051436 16 1.273795656643e+03 -4.397821169014e+03 1.157089183406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 4160749568 MDV= 4128669596 LenX= 4128669596 LenY= 4128653279 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.08088446e-01 6.96967263e-01 1.61905062e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 7 7 7 6 6 6 6 6 1 1 1 1 1 0.004180498 -0.015662723 -0.026856029 0.004198176 -0.015652159 0.026869025 0.000650070 -0.013528058 -0.000022600 0.005166115 0.013558899 -0.000027491 -0.017110027 0.002571751 -0.000016488 0.028788503 0.034825683 -0.000035191 0.023554285 0.000976231 0.000026585 -0.010324730 0.002904926 0.000045408 -0.009359973 -0.027915613 0.000007774 -0.016890668 0.023980264 0.000033774 -0.003276632 0.000587407 0.003915283 -0.003275011 0.000590872 -0.003928065 0.002348424 -0.006902676 -0.000005314 -0.004028189 -0.007512130 -0.000000205 -0.004620840 0.007177324 -0.000006468 0.034825683 0.012782960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1277.24155867818 -1277.24187718072 -0.000318502543 -1277.24185467996 0.000022500762 -1277.24189596848 -0.000041288524 -1277.24189755118 -0.000001582695 -1277.24200097260 -0.000103421420 -1277.24200081021 0.000000162387 -1277.24200106513 -0.000000254919 -1277.24200120188 -0.000000136749 -1277.24200122193 -0.000000020049 -1277.24200122255 -0.000000000623 -1277.24200122258 -0.000000000028 -1277.24200122256 0.000000000023 -1277.24200122 13 1.273112127171e+03 -4.370142777022e+03 1.143756659529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 4160749568 MDV= 4128669596 LenX= 4128669596 LenY= 4128653279 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712544 -100.712536 -14.055418 -14.052163 -14.051545 -10.047453 -10.031594 -10.013601 -10.011496 -9.918796 -9.191259 -9.191244 -7.017531 -7.017523 -7.003468 -7.003459 -7.002687 -7.002679 -0.984599 -0.875043 -0.866499 -0.824595 -0.752353 -0.697996 -0.662154 -0.651952 -0.568528 -0.532903 -0.492316 -0.452607 -0.435194 -0.421848 -0.419363 -0.392206 -0.359157 -0.358715 -0.339033 -0.329682 -0.325948 -0.292798 -0.275403 -0.274500 -0.266383 -0.246713 -0.241031 -0.131646 -0.119264 -0.070318 -0.031382 0.032699 0.089652 0.096985 0.108624 0.121682 0.132190 0.152524 0.163889 0.167426 0.175329 0.198013 0.215118 0.233629 0.243365 0.246497 0.251653 0.277052 0.296950 0.311653 0.328415 0.333495 0.347919 0.367961 0.399284 0.406995 0.414032 0.432093 0.444552 0.503482 0.508019 0.522134 0.529519 0.574961 0.603355 0.625264 0.632823 0.645381 0.674960 0.676693 0.705601 0.736892 0.755836 0.756168 0.766179 0.776175 0.812285 0.865329 0.933486 0.966572 0.979685 1.017815 1.091052 1.102950 1.114446 1.168172 1.269047 1.299469 1.331509 1.440886 5.863750 5.895154 5.895914 5.903050 5.911298 5.912928 8.657370 8.700461 22.378765 22.407214 22.416451 22.523672 22.610269 31.423935 31.427942 31.506285 217.537134 217.576991 137.016963 137.016963 22.044893 22.044790 22.045861 15.960523 15.955590 15.955149 15.955155 15.955520 21.398257 21.398288 20.478876 20.478887 20.497303 20.497329 20.498316 20.498316 1.797584 2.037048 2.122295 2.263769 3.149032 2.194331 1.738340 1.786384 1.722644 1.722230 1.536758 1.407335 1.449543 1.361057 1.432287 1.590694 1.319941 1.405324 2.059774 1.489815 1.701771 2.319775 2.314405 2.402049 2.537832 1.977479 2.019591 1.989715 1.799054 2.788211 2.302801 2.280162 1.451473 1.676725 1.789334 1.539561 1.380608 1.354206 1.285300 1.048199 1.428429 1.645601 1.327633 1.946976 2.158281 1.427779 1.395939 1.423353 1.262825 1.981908 1.800385 1.601316 1.822103 2.344140 2.671400 2.451068 1.624976 2.520694 3.541623 2.602978 2.375258 3.503129 2.068419 3.118533 1.920338 2.099310 3.050264 2.229541 2.425153 2.707455 2.812762 3.229836 3.123166 2.676093 2.495448 2.733289 2.318839 2.973158 2.562688 3.781524 3.010670 3.096909 2.687240 2.801265 3.089888 2.597039 3.639640 3.307906 3.695764 4.188107 16.523715 16.516739 16.526742 16.513958 16.551561 16.588993 34.777010 34.774237 57.409990 57.399103 57.399968 57.398712 57.378662 80.074692 80.072861 80.069184 561.741856 561.784966 1.273112127171D+03 PT274.300S Mon May 8 12:07:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl N N N C C C C C H H H H H 0.086259 0.086323 0.077851 0.019615 0.042129 -0.578714 0.232956 -0.599058 -0.328233 -0.328778 0.243739 0.243763 0.259759 0.271678 0.270710 0.00000 -10.04745 -10.03159 -10.01360 -10.01150 -9.91880 -9.19126 -9.19124 -7.01753 -7.01752 -7.00347 -7.00346 -7.00269 -7.00268 -0.98460 -0.87504 -0.86650 -0.82460 -0.75235 -0.69800 -0.66215 -0.65195 -0.56853 -0.53290 -0.49232 -0.45261 -0.43519 -0.42185 -0.41936 -0.39221 -0.35916 -0.35871 -0.33903 -0.32968 -0.32595 -0.29280 -0.27540 -0.27450 -0.26638 -0.24671 -0.24103 -0.13165 -0.11926 -0.07032 -0.03138 0.03270 0.08965 0.09699 0.10862 0.12168 0.13219 0.15252 0.16389 0.16743 0.17533 0.19801 0.21512 0.23363 0.24336 0.24650 0.25165 0.27705 0.29695 0.31165 0.32841 0.33350 0.34792 0.36796 0.39928 0.40699 0.41403 0.43209 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22398 0.97468 1.01138 1.08982 0.92402 1.80058 1.79832 1.78788 0.22768 0.22780 0.22890 0.89368 0.86557 0.72982 0.91697 0.86777 0.64505 0.74386 1.22398 0.97468 1.01138 1.08983 0.92402 1.80058 1.79832 1.78788 0.22768 0.22780 0.22890 0.89369 0.86554 0.72985 0.91696 0.86772 0.64506 1.15985 0.83017 0.90211 0.73946 0.99692 1.09459 0.81330 -0.02502 0.17619 0.26221 1.15983 0.83019 0.89815 0.74754 0.98136 1.10754 0.82196 -0.02160 0.21262 0.28178 1.15988 0.83023 0.90564 0.73368 1.15892 0.92954 0.80922 0.27920 -0.10581 0.28594 1.17474 0.81368 0.71686 0.94542 0.86781 0.85403 0.70184 0.14236 0.13315 0.11377 1.17448 0.81411 0.78521 0.30069 0.91204 0.86347 0.74565 -0.18731 0.13034 0.22895 1.17423 0.81428 0.72876 0.66155 0.93246 0.83481 0.95044 0.19444 0.07061 0.22347 1.17450 0.81417 0.79458 0.45882 0.87761 0.95424 0.71398 0.16983 0.15675 0.18271 1.17451 0.81415 0.79323 0.45715 0.88143 0.94840 0.71477 0.17450 0.15374 0.18434 0.50405 0.25037 0.50405 0.25037 0.50569 0.23913 0.51219 0.21993 0.51252 0.22087 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl N N N C C C C C H H H H H 0.042240 0.042273 0.050230 -0.019372 0.013551 -0.463661 0.232364 -0.585058 -0.297187 -0.296218 0.245580 0.245585 0.255183 0.267878 0.266613 0.00000 -3.83685390e-01 7.84024444e-01 1.05186053e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9752 1.9928 0.0003 2.2186 -74.1381 -70.5446 -72.6114 4.3846 0.0004 0.0002 -1.7068 1.8868 -0.1801 4.3846 0.0004 0.0002 -74.3621 27.5553 -0.0050 -45.2489 18.3462 0.0008 -33.5538 8.1581 -0.0019 -0.0006 -1728.2242 -491.0709 -415.9248 69.0433 -0.0238 64.1790 -0.0003 -0.0225 -0.0004 -298.9451 -345.2530 -148.5290 0.0035 -0.0046 13.5006 0 -1277.2420012 6.93E-9 8.875E-4 -1.2689278,1.4027956,-0.1338678,3.2598293,0.0003272,0.0001295 C01 [X(C5H5Cl2N3)] -0.3836854 0.7840244 0.0001052 @ 0.000593572 -0.000842436 -0.000967600 0.000596104 -0.000846974 0.000975404 -0.000709716 -0.000053232 0.000002078 0.001003783 0.000225048 -0.000002391 -0.000522843 0.001108408 -0.000003361 -0.001403622 0.004048063 -0.000009229 -0.000920712 -0.001293200 -0.000002668 0.000444556 -0.001691092 0.000001923 0.001757938 -0.000650990 -0.000000229 -0.000653092 -0.000444953 0.000010720 0.000054359 -0.000011459 -0.000061270 0.000054996 -0.000011453 0.000060950 -0.000340423 0.000358384 -0.000000392 -0.000039498 0.000122877 -0.000000019 0.000084597 -0.000016992 -0.000003915 172.97959999999995 AuxInfo=1/0/N:8,9,10,7,6,1,2,5,3,4/E:(2,3)(6,7)(9,10)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:15ClClN2N2N2CC3CC3C3HHHHH/rB:;;;;s1s2;s3s4s6;s6;s3s5;s4s5;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035142 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.97959999999995 0 1 AuxInfo=1/0/N:8,9,10,7,6,1,2,5,3,4/E:(2,3)(6,7)(9,10)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:15ClClN2N2N2CC3CC3C3HHHHH/rB:;;;;s1s2;s3s4s6;s6;s3s5;s4s5;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22794.inp" -scrdir="/scratch/" chk=000035142-Freq.chk nprocshared=8 mem=31GB #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 000035142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.004003 0.000884 0.009715 0.002518 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.914818e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.0319881229 126 284 126 45 45 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 0 172.97959999999995 AuxInfo=1/0/N:8,9,10,7,6,1,2,5,3,4/E:(2,3)(6,7)(9,10)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:15ClClN2N2N2CC3CC3C3HHHHH/rB:;;;;s1s2;s3s4s6;s6;s3s5;s4s5;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.058946 0.000000 3.143125 3.143150 0.000000 3.790477 3.790489 2.424394 0.000000 5.157262 5.157305 2.430532 2.430284 0.000000 1.883996 1.883940 2.487327 2.471419 4.269350 0.000000 2.754624 2.754621 1.369646 1.367902 2.742233 1.527164 0.000000 2.781975 2.781965 3.832155 2.812868 5.107971 1.523430 2.581120 0.000000 4.374202 4.374239 1.362502 2.725942 1.370385 3.711725 2.304565 4.884245 0.000000 4.839777 4.839826 2.726295 1.368040 1.364739 3.705959 2.306925 4.180760 2.296559 0.000000 3.775945 2.965329 4.132052 2.750795 5.077930 2.164889 2.843086 1.102249 5.031518 4.043030 0.000000 2.965324 3.775920 4.131999 2.750735 5.077856 2.164887 2.843042 1.102246 5.031453 4.042946 1.786401 0.000000 2.934618 2.934628 4.634960 3.903747 6.145900 2.155188 3.511536 1.101646 5.800949 5.271379 1.800695 1.800701 0.000000 5.021211 5.021246 2.101645 3.819819 2.108111 4.585205 3.296323 5.867195 1.093877 3.289689 6.050688 6.050626 6.723545 0.000000 5.746389 5.746407 3.820239 2.105988 2.103940 4.574421 3.297900 4.770132 3.291239 1.093948 4.495381 4.495321 5.870764 4.193453 0.000000 C5H5Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.97959999999995 AuxInfo=1/0/N:8,9,10,7,6,1,2,5,3,4/E:(2,3)(6,7)(9,10)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:15ClClN2N2N2CC3CC3C3HHHHH/rB:;;;;s1s2;s3s4s6;s6;s3s5;s4s5;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;; 1.5822954 0.6696366 0.6599918 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= 15101 LenC2= 2856 LenP2D= 9674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.28D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1277.11054541935 -1277.12124819770 -0.010702778356 -1277.21320034749 -0.091952149789 -1277.21803411613 -0.004833768640 -1277.24013975424 -0.022105638105 -1277.24169561387 -0.001555859632 -1277.24187429389 -0.000178680022 -1277.24188081767 -0.000006523775 -1277.24198594570 -0.000105128036 -1277.24198580583 0.000000139874 -1277.24198605895 -0.000000253121 -1277.24198618519 -0.000000126239 -1277.24198621005 -0.000000024867 -1277.24198621082 -0.000000000762 -1277.24198621081 0.000000000002 -1277.24198621085 -0.000000000035 -1277.24198621 16 1.273112315245e+03 -4.370143228258e+03 1.143756938679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104305. IVT= 68176 IEndB= 68176 NGot= 4160749568 MDV= 4128669392 LenX= 4128669392 LenY= 4128653075 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= 8001 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= 4160749288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040867. 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= 8001 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= 7.59D-15 2.08D-09 XBig12= 1.86D+02 6.52D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.59D-15 2.08D-09 XBig12= 8.53D+01 2.45D+00. 45 vectors produced by pass 2 Test12= 7.59D-15 2.08D-09 XBig12= 7.51D-01 1.48D-01. 45 vectors produced by pass 3 Test12= 7.59D-15 2.08D-09 XBig12= 8.39D-04 5.96D-03. 41 vectors produced by pass 4 Test12= 7.59D-15 2.08D-09 XBig12= 2.56D-07 1.14D-04. 9 vectors produced by pass 5 Test12= 7.59D-15 2.08D-09 XBig12= 4.86D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 7.59D-15 2.08D-09 XBig12= 1.38D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 232 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.537 -2.516 86.236 0.001 0.001 71.987 194.023 -14.100 175.382 0.001 0.003 138.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT266.100S Mon May 8 12:09:11 2017 -100.71253 -100.71252 -14.05542 -14.05216 -14.05155 -10.04745 -10.03159 -10.01360 -10.01149 -9.91880 -9.19125 -9.19123 -7.01752 -7.01751 -7.00346 -7.00345 -7.00267 -7.00267 -0.98460 -0.87504 -0.86650 -0.82459 -0.75235 -0.69800 -0.66215 -0.65195 -0.56853 -0.53290 -0.49231 -0.45260 -0.43519 -0.42185 -0.41936 -0.39221 -0.35916 -0.35872 -0.33903 -0.32968 -0.32595 -0.29279 -0.27540 -0.27450 -0.26638 -0.24671 -0.24103 -0.13164 -0.11926 -0.07031 -0.03138 0.03269 0.08966 0.09698 0.10863 0.12168 0.13219 0.15251 0.16389 0.16742 0.17533 0.19802 0.21505 0.23363 0.24337 0.24651 0.25165 0.27706 0.29695 0.31166 0.32843 0.33357 0.34794 0.36796 0.39930 0.40701 0.41403 0.43212 0.44453 0.50350 0.50803 0.52214 0.52951 0.57496 0.60331 0.62528 0.63281 0.64536 0.67495 0.67669 0.70559 0.73692 0.75585 0.75619 0.76617 0.77617 0.81228 0.86533 0.93348 0.96661 0.97968 1.01780 1.09105 1.10295 1.11443 1.16817 1.26899 1.29948 1.33146 1.44092 5.86378 5.89516 5.89589 5.90307 5.91134 5.91295 8.65739 8.70048 22.37877 22.40721 22.41645 22.52368 22.61027 31.42393 31.42794 31.50629 217.53715 217.57700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl N N N C C C C C H H H H H 0.042198 0.042231 0.050242 -0.019460 0.013557 -0.463597 0.232504 -0.585090 -0.297231 -0.296221 0.245588 0.245593 0.255196 0.267878 0.266613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N N N C C C C C 0.042198 0.042231 0.050242 -0.019460 0.013557 -0.463597 0.232504 0.161287 -0.029353 -0.029607 0.00000 -4.56630197e-01 7.43952739e-01 1.06154665e-04 1.07536960e+02 -2.51556612e+00 8.62359147e+01 1.01915972e-03 1.09784498e-03 7.19868284e+01 -14.5097 -6.7280 -4.0111 -0.0026 -0.0025 -0.0018 25.4224 88.5005 164.3425 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 25.2032 88.4960 164.3418 226.3948 229.1183 281.0677 284.8066 321.2381 327.9583 376.0271 494.6767 517.7002 638.3066 643.1950 665.4452 809.8181 832.4452 920.0814 938.3462 992.3170 1069.5524 1074.9734 1105.4197 1109.7788 1138.9475 1194.1302 1298.1686 1377.9069 1398.8215 1402.9550 1448.7526 1452.3222 1454.3585 1474.9682 3014.4906 3119.7357 3127.6626 3171.0270 3175.5079 6.5383 13.3348 7.6815 14.4478 10.0582 1.0337 4.0132 3.4026 3.3905 8.6737 5.7570 3.9778 6.5467 3.7281 8.8601 3.8006 7.8421 13.4319 1.5412 1.4907 2.8384 1.5291 3.2682 3.3707 10.3366 5.0211 3.9621 1.3145 1.6406 1.3944 1.5236 1.0428 2.2919 3.9060 1.0348 1.1000 1.1018 1.0918 1.0964 0.0024 0.0615 0.1222 0.4363 0.3111 0.0481 0.1918 0.2069 0.2149 0.7226 0.8300 0.6281 1.5716 0.9087 2.3116 1.4685 3.2018 6.6995 0.7995 0.8649 1.9130 1.0411 2.3530 2.4459 7.9002 4.2184 3.9340 1.4705 1.8914 1.6170 1.8841 1.2960 2.8562 5.0066 5.5401 6.3080 6.3504 6.4683 6.5142 0.4292 0.0035 3.5250 0.1132 0.0361 0.0163 0.4895 2.5049 0.8568 2.6205 16.1595 4.1410 35.3179 115.4021 10.2980 1.5335 1.4257 0.9637 6.3678 0.0130 29.2932 51.6826 14.3328 8.4157 2.0277 15.4624 23.8531 30.2369 52.4007 76.4568 21.2455 9.0038 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