Gaussian 09 GINC-KIMIK2024 CBGUSER 000170169 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 123.5199 0 1 AuxInfo=1/0/N:8,7,5,6,4,1,3,2/CRV:1.3,2.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2;s1s4;s3s4;s2;s3s7;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8131.inp" -scrdir="/scratch/" chk=000170169.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170169 1 2 3 4 5 6 7 8 9 10 11 12 13 35 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 4 4 5 5 6 7 7 8 5 4 7 6 8 5 6 9 10 11 8 12 13 1.7788 1.3479 1.3477 1.3477 1.3479 1.489 1.3775 1.0947 1.0948 1.0838 1.3776 1.0829 1.083 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 4 6 2 2 5 1 1 1 4 4 9 3 3 4 2 2 8 3 3 7 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 7 8 5 6 6 4 9 10 9 10 10 4 11 11 8 12 12 7 13 13 116.0677 116.0664 117.5488 121.9642 120.487 110.7693 107.6771 108.3525 110.5608 111.6248 107.711 121.9678 115.5133 122.5189 121.9698 116.1109 121.9193 121.9641 116.1194 121.9164 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 7 7 4 4 8 8 6 6 2 2 2 6 6 6 2 2 5 5 2 2 12 12 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 4 4 7 7 6 6 8 8 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 6 8 12 4 11 7 13 1 9 10 1 9 10 3 11 3 11 3 13 3 13 179.9902 -0.0193 0.0288 -179.9988 0.0084 179.9251 0.0012 179.9973 89.9889 -29.293 -149.1747 -90.0017 150.7164 30.8346 0.0009 -179.91 179.9911 0.0802 -0.0208 179.9834 -179.9915 0.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 65 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9773 LenC2= 1865 LenP2D= 6881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.94D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.01751 0.02317 0.02384 0.02386 0.02395 0.02505 0.03789 0.05428 0.07527 0.14470 0.15810 0.15954 0.16011 0.16100 0.19375 0.22158 0.22330 0.23558 0.24882 0.27099 0.34282 0.34426 0.34877 0.35562 0.35642 0.36214 0.45170 0.48058 0.51578 0.53723 0.55356 0.60628 RFO step: Lambda=-5.15108553D-08. 1 2 0.00119345 0.00000094 0.00000089 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.60196 2.59138 2.57890 2.57797 2.58459 2.83532 2.68671 2.07410 2.07684 2.06942 2.67530 2.06884 2.06854 2.03601 2.02801 2.04072 2.11238 2.13009 1.92470 1.83839 1.82302 1.93644 1.97754 1.95513 2.13549 2.03404 2.11364 2.12827 2.03614 2.11877 2.12613 2.03672 2.12033 -3.13294 0.00857 0.00090 -3.13917 0.00078 3.13671 0.00881 -3.13607 1.73103 -0.29901 -2.51590 -1.41047 2.84267 0.62578 -0.00985 3.13766 3.13165 -0.00403 -0.01009 3.13494 3.12991 -0.00824 -0.00003 0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00004 -0.00003 0.00006 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00032 0.00003 0.00006 -0.00001 0.00009 0.00017 0.00020 0.00000 0.00000 0.00003 0.00010 0.00002 0.00002 -0.00007 -0.00009 -0.00008 0.00002 0.00006 0.00024 0.00015 0.00000 -0.00036 -0.00024 0.00028 0.00006 0.00013 -0.00019 0.00004 0.00006 -0.00010 0.00005 0.00003 -0.00008 -0.00019 -0.00008 -0.00004 0.00011 -0.00001 -0.00009 -0.00010 -0.00010 0.00165 0.00153 0.00165 0.00153 0.00142 0.00154 0.00011 0.00019 0.00022 0.00031 0.00014 0.00013 -0.00002 -0.00002 0.00011 0.00001 -0.00004 -0.00008 -0.00001 -0.00005 -0.00005 -0.00004 -0.00003 0.00000 -0.00006 -0.00001 -0.00002 -0.00004 0.00000 -0.00005 0.00002 0.00004 -0.00001 -0.00009 -0.00013 -0.00003 0.00003 0.00022 0.00000 0.00010 -0.00010 0.00003 0.00006 -0.00009 -0.00001 0.00004 -0.00003 -0.00036 -0.00027 0.00035 -0.00016 -0.00027 -0.00029 0.00035 -0.00004 0.00063 0.00077 0.00048 0.00053 0.00068 0.00038 0.00024 0.00026 0.00034 0.00037 -0.00040 -0.00001 0.00013 0.00053 -0.00021 0.00004 0.00002 -0.00009 0.00008 0.00012 0.00015 -0.00004 -0.00003 0.00002 0.00005 0.00001 0.00000 -0.00011 -0.00009 -0.00014 0.00004 0.00010 0.00023 0.00006 -0.00013 -0.00040 -0.00020 0.00049 0.00006 0.00023 -0.00029 0.00006 0.00012 -0.00019 0.00004 0.00007 -0.00011 -0.00055 -0.00034 0.00031 -0.00006 -0.00028 -0.00038 0.00024 -0.00014 0.00228 0.00231 0.00213 0.00207 0.00209 0.00192 0.00035 0.00045 0.00057 0.00067 -0.00027 0.00013 0.00011 0.00050 3.60176 2.59142 2.57892 2.57788 2.58467 2.83544 2.68686 2.07406 2.07681 2.06945 2.67535 2.06884 2.06854 2.03590 2.02792 2.04058 2.11242 2.13019 1.92492 1.83845 1.82289 1.93604 1.97734 1.95562 2.13555 2.03426 2.11335 2.12834 2.03626 2.11859 2.12617 2.03679 2.12022 -3.13349 0.00823 0.00121 -3.13922 0.00050 3.13633 0.00905 -3.13621 1.73331 -0.29671 -2.51376 -1.40840 2.84476 0.62771 -0.00950 3.13811 3.13222 -0.00336 -0.01036 3.13507 3.13002 -0.00774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000021 0.005108 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.012616e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 4 4 5 5 6 7 7 8 5 4 7 6 8 5 6 9 10 11 8 12 13 1.9061 1.3713 1.3647 1.3642 1.3677 1.5004 1.4217 1.0976 1.099 1.0951 1.4157 1.0948 1.0946 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 4 6 2 2 5 1 1 1 4 4 9 3 3 4 2 2 8 3 3 7 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 7 8 5 6 6 4 9 10 9 10 10 4 11 11 8 12 12 7 13 13 116.6547 116.1965 116.9245 121.0305 122.045 110.277 105.3318 104.4516 110.9497 113.3048 112.0205 122.3546 116.5418 121.1029 121.941 116.6621 121.3968 121.8184 116.6953 121.486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D20 D21 7 7 4 4 8 8 6 6 2 2 2 6 6 6 2 2 5 5 2 2 12 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 4 4 7 7 6 6 8 8 5 5 5 5 5 5 6 6 6 6 8 8 8 5 6 8 12 4 11 7 13 1 9 10 1 9 10 3 11 3 11 3 13 3 -179.5041 0.4909 0.0518 -179.8611 0.0446 179.7204 0.5046 -179.6838 99.1809 -17.1323 -144.1503 -80.814 162.8727 35.8547 -0.5644 179.7744 179.4304 -0.2308 -0.5784 179.619 179.3304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:8,7,5,6,4,1,3,2/CRV:1.3,2.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2;s1s4;s3s4;s2;s3s7;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 3.423299 0.000000 4.649104 2.804669 0.000000 2.694400 1.347926 2.383258 0.000000 1.778809 2.427061 3.740407 1.489012 0.000000 3.481452 2.383378 1.347741 1.377542 2.489192 0.000000 4.565512 1.347650 2.383375 2.286822 3.649010 2.669712 0.000000 5.069933 2.383220 1.347902 2.669688 4.158652 2.286863 1.377562 0.000000 2.354829 2.564517 4.482459 2.135547 1.094732 3.346555 3.885793 4.662475 0.000000 2.364102 3.298871 3.988272 2.148755 1.094764 2.661824 4.396948 4.669234 1.768088 0.000000 3.579180 3.373693 2.061373 2.162721 2.740592 1.083782 3.753245 3.253325 3.723429 2.513303 0.000000 5.324154 2.067246 3.368991 3.256735 4.492858 3.752558 1.082932 2.155905 4.543085 5.318451 4.836152 0.000000 6.103139 3.368811 2.067589 3.752566 5.241469 3.256829 2.155902 1.082963 5.726963 5.727728 4.119993 2.522678 0.000000 4.4150135 1.0442648 0.9377221 -9.95928 -9.95869 -9.95808 -9.17934 -7.00522 -6.99102 -6.99076 -0.93917 -0.86275 -0.80881 -0.73969 -0.65284 -0.62489 -0.58182 -0.50065 -0.48627 -0.45260 -0.42546 -0.41338 -0.40137 -0.38463 -0.36417 -0.31464 -0.27870 -0.26263 -0.26082 -0.25823 -0.21151 -0.10318 -0.07855 0.00864 0.06382 0.10419 0.11170 0.11635 0.13220 0.14001 0.15523 0.15815 0.20395 0.22357 0.23084 0.25688 0.26040 0.29079 0.31114 0.31764 0.32405 0.34034 0.34451 0.36504 0.38358 0.40070 0.41728 0.43041 0.45788 0.48137 0.53197 0.54176 0.55774 0.61118 0.63084 0.64379 0.65390 0.67576 0.70943 0.71694 0.76398 0.79591 0.84046 0.87522 0.92084 0.97033 1.04007 1.07436 1.08255 1.17229 1.21404 1.29557 1.32817 1.52055 5.89503 5.89801 5.90559 8.66662 22.32614 22.36961 22.57017 22.60876 22.64640 31.44478 31.52439 217.54810 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 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 -100.69883 -14.03141 -14.03034 -9.97074 -9.96006 -9.95928 -9.95869 -9.95808 -9.17934 -7.00522 -6.99102 -6.99076 -0.93917 -0.86275 -0.80881 -0.73969 -0.65284 -0.62489 -0.58182 -0.50065 -0.48627 -0.45260 -0.42546 -0.41338 -0.40137 -0.38463 -0.36417 -0.31464 -0.27870 -0.26263 -0.26082 -0.25823 -0.21151 -0.10318 -0.07855 0.00864 0.06382 0.10419 0.11170 0.11635 0.13220 0.14001 0.15523 0.15815 0.20395 0.22357 0.23084 0.25688 0.26040 0.29079 0.31114 0.31764 0.32405 0.34034 0.34451 0.36504 0.38358 0.40070 0.41728 0.43041 0.45788 0.48137 0.53197 0.54176 0.55774 0.61118 0.63084 0.64379 0.65390 0.67576 0.70943 0.71694 0.76398 0.79591 0.84046 0.87522 0.92084 0.97033 1.04007 1.07436 1.08255 1.17229 1.21404 1.29557 1.32817 1.52055 5.89503 5.89801 5.90559 8.66662 22.32614 22.36961 22.57017 22.60876 22.64640 31.44478 31.52439 217.54810 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00142 -0.00001 0.00004 0.00128 -0.00339 0.02561 0.01510 0.01623 0.00181 -0.01077 -0.00029 0.00204 -0.00042 -0.00608 0.00488 0.00042 -0.00620 0.00195 0.00028 -0.00039 0.00040 0.00014 -0.00008 0.00001 0.00228 0.00352 -0.00904 -0.00160 0.00333 0.00450 0.00258 -0.00163 -0.00185 -0.00013 -0.00057 0.00041 -0.00020 -0.00165 0.00116 0.00008 -0.00026 -0.00098 -0.00045 0.00216 0.00235 -0.00077 -0.00189 -0.00521 -0.00126 0.00203 0.00170 -0.00288 -0.00842 0.01286 0.00856 0.00454 -0.01178 -0.00150 -0.00030 -0.00196 0.00497 0.00007 0.00175 0.00347 -0.00992 0.00598 -0.00412 -0.00112 -0.00033 -0.02021 -0.00349 0.00160 0.00155 0.00166 0.00210 -0.00392 0.00116 0.00016 0.00068 0.00428 0.11081 -0.00083 0.00030 -0.00004 0.00002 -0.00022 0.00006 0.00011 -1.51548 0.67118 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.32925 -0.00404 -0.00003 0.00011 0.00380 -0.01018 0.07689 0.04543 0.04889 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0.00196 0.00082 0.00160 -0.00038 -0.00004 0.00011 -0.00515 -0.00093 -0.00867 -0.00231 -0.00446 0.00461 -0.03042 -0.05615 0.03834 0.05659 -0.04451 -0.09080 0.03954 0.00874 0.08494 0.00508 0.01526 -0.01933 0.04185 -0.01802 -0.15536 -0.00078 -0.00567 -0.06030 -0.12903 0.11301 -0.49341 0.56248 -0.12662 0.96522 -0.05734 0.42464 -0.60054 -0.30212 -0.19494 0.77361 -0.11336 0.81907 -1.44377 0.88862 -0.73573 -0.56819 -0.59922 0.55501 0.43936 -0.75930 0.26103 -1.41069 -2.29607 2.13196 1.33760 -0.72974 -0.14065 -0.48247 1.06104 0.87630 -0.23880 0.87912 -0.69691 -0.11852 -0.61702 0.34539 -1.50771 0.07962 -0.72556 0.00751 -0.39994 -1.88049 -0.76277 1.61424 -2.07222 -0.28917 -2.96168 -2.31811 -0.01505 0.01746 0.04850 -0.11990 -0.09240 -0.01476 0.00857 0.00777 0.05061 -0.07249 0.11253 -0.02337 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74382 1.22405 0.97377 1.01216 1.08407 0.92111 1.79651 1.80341 1.78854 0.22810 0.22736 0.22834 0.84107 0.93105 0.74484 0.84481 0.96079 0.63829 1.15978 0.83027 0.89626 0.73973 1.00234 1.11286 0.81102 -0.01077 0.18364 0.24854 1.15979 0.83029 0.89797 0.73070 0.99948 1.12182 0.79874 -0.00512 0.17782 0.25581 1.17435 0.81410 0.77515 0.27437 0.91687 0.89791 0.78412 -0.16806 0.01565 0.21338 1.17425 0.81410 0.72446 0.87088 0.85835 1.00165 0.82164 0.09851 0.30279 0.10209 1.17435 0.81413 0.77241 0.46177 0.88025 0.97720 0.76530 0.12782 0.20701 0.19973 1.17437 0.81418 0.77699 0.43875 0.87754 0.98006 0.76086 0.09840 0.17672 0.20520 1.17437 0.81421 0.77626 0.43618 0.96494 0.88635 0.76637 0.15001 0.08281 0.20533 0.50822 0.19414 0.51209 0.22082 0.51964 0.21583 0.51909 0.22651 0.51894 0.22521 1.0986 -0.1637 -1.4558 1.8311 -53.6745 -55.6377 -52.8143 -6.7453 4.8723 -1.5854 0.3677 -1.5956 1.2279 -6.7453 4.8723 -1.5854 88.2358 -1.7083 -14.3796 17.3070 -13.0853 -10.0681 16.8528 -0.4109 -5.9370 -1.2333 -1206.0683 -280.1310 -137.0995 -7.2867 63.4796 -20.7767 -6.4971 34.0885 1.5313 -253.1940 -213.9180 -71.3519 -1.7637 16.1692 3.6101 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:8,7,5,6,4,1,3,2/CRV:1.3,2.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2;s1s4;s3s4;s2;s3s7;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 3.623288 0.000000 4.716796 2.858816 0.000000 2.804730 1.371298 2.440970 0.000000 1.906078 2.448456 3.816624 1.500388 0.000000 3.529898 2.431433 1.364204 1.421745 2.556595 0.000000 4.746221 1.364695 2.432400 2.328502 3.692070 2.716440 0.000000 5.199622 2.431229 1.367705 2.728961 4.229309 2.319270 1.415710 0.000000 2.438053 2.543484 4.581921 2.152540 1.097569 3.445500 3.898170 4.733087 0.000000 2.426218 3.323861 4.117167 2.182594 1.099015 2.780817 4.457933 4.776753 1.821270 0.000000 3.547647 3.423890 2.096521 2.197530 2.803510 1.095091 3.811530 3.302848 3.836474 2.650150 0.000000 5.547695 2.098041 3.424096 3.311169 4.545472 3.811207 1.094781 2.194915 4.549870 5.378528 4.906297 0.000000 6.236133 3.422768 2.100944 3.823573 5.323902 3.302846 2.195720 1.094623 5.806883 5.852280 4.186699 2.557773 0.000000 4.1549029 0.9911751 0.8916180 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9773 LenC2= 1860 LenP2D= 6823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.14D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -762.514741708007 -762.537313910553 -0.022572202547 -762.565900981500 -0.028587070947 -762.571713685147 -0.005812703647 -762.574843494888 -0.003129809741 -762.574982556590 -0.000139061702 -762.574988186114 -0.000005629524 -762.574992611733 -0.000004425619 -762.575006719037 -0.000014107304 -762.575006689526 0.000000029510 -762.575006746966 -0.000000057440 -762.575006865915 -0.000000118949 -762.575006872273 -0.000000006358 -762.575006872567 -0.000000000295 -762.575006872569 -0.000000000002 -762.575006872573 -0.000000000004 -762.575006873 16 7.605358146383e+02 -2.596563882240e+03 6.739658177513e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.32204561e-01 -6.44065586e-02 -5.72753808e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 7 7 6 6 6 6 6 1 1 1 1 1 -0.025580272 0.001755418 0.034691432 -0.005800306 -0.016197713 -0.001846680 0.009332972 0.016344410 0.001775045 -0.023428839 -0.011160491 -0.008126794 0.010368040 -0.003781793 -0.034874510 0.010619991 0.026589564 0.001876513 -0.004130214 -0.026056884 0.000066474 0.021325097 0.014091227 0.005237518 0.000655536 -0.004309614 -0.000173419 -0.000691410 0.005103277 -0.000210103 -0.005625906 0.005836817 -0.001356168 0.004812604 -0.006910970 0.001098486 0.008142708 -0.001303246 0.001842206 0.034874510 0.013447003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.584929646537 -762.585007409320 -0.000077762783 -762.585006759346 0.000000649974 -762.585008240314 -0.000001480968 -762.584979328169 0.000028912145 -762.584979253531 0.000000074639 -762.584979349959 -0.000000096428 -762.584979449118 -0.000000099159 -762.584979460439 -0.000000011321 -762.584979460540 -0.000000000100 -762.584979460591 -0.000000000051 -762.584979460596 -0.000000000005 -762.584979461 12 7.599067725924e+02 -2.576612302333e+03 6.644307903613e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 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 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 -100.694518 -14.037326 -14.036667 -9.980252 -9.971367 -9.967736 -9.967181 -9.966652 -9.172935 -6.999113 -6.984979 -6.984710 -0.925538 -0.856305 -0.781714 -0.729164 -0.653630 -0.619499 -0.581249 -0.494257 -0.480373 -0.452468 -0.416591 -0.407827 -0.401579 -0.372664 -0.364744 -0.312966 -0.274285 -0.265058 -0.258598 -0.257268 -0.215092 -0.109598 -0.093164 -0.024991 0.050765 0.095031 0.105955 0.108455 0.123361 0.134498 0.147278 0.155378 0.194764 0.220505 0.235715 0.250339 0.263313 0.287213 0.294395 0.312703 0.315219 0.334669 0.341956 0.362068 0.371916 0.395664 0.404356 0.420969 0.438507 0.466700 0.505030 0.524039 0.549312 0.593978 0.614576 0.636386 0.649260 0.669945 0.711826 0.720734 0.758110 0.789432 0.832621 0.866435 0.911830 0.956779 1.024663 1.057501 1.098610 1.156961 1.188546 1.295247 1.303673 1.509994 5.897200 5.901237 5.915438 8.638676 22.314544 22.365877 22.554601 22.581355 22.613592 31.438583 31.515028 217.508847 137.017171 22.046145 22.046661 15.955754 15.956787 15.954820 15.955715 15.955250 21.398607 20.479588 20.497853 20.498242 1.790896 2.102525 2.191557 2.141233 2.025790 1.687783 1.784298 1.501160 1.183464 1.342602 1.246670 1.339855 1.224380 1.548037 1.688590 1.550442 1.552726 1.973641 2.217891 2.204288 1.892967 1.953079 1.672394 2.191650 1.935538 1.355625 1.543170 1.251799 1.351466 1.438684 1.357704 1.389402 1.244241 1.410778 1.295084 0.984966 1.304427 2.093898 1.500164 1.459435 1.639305 1.673513 1.604453 1.982264 2.209293 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-0.25536 0.87904 0.49268 0.41917 -0.09953 0.67991 1.77584 -0.99996 0.84414 -0.46045 -0.93769 -0.07031 -1.99819 -1.25710 1.89359 2.71636 -2.06359 0.14328 0.12480 -0.03501 0.01377 -0.09745 -0.03225 -0.02106 0.08364 0.03896 -0.02862 0.15979 0.00015 0.00000 -0.00029 0.00013 -0.00017 -0.00013 -0.00008 -0.00036 -0.00027 -0.00009 0.00002 0.00003 -0.00001 0.02221 -0.01908 -0.02499 0.05332 -0.01718 0.09820 0.05097 -0.04737 0.06880 -0.18203 0.11463 -0.05855 0.00969 -0.07763 -0.12662 0.00152 0.01158 0.03045 0.01356 0.01370 -0.08302 -0.00206 -0.00083 0.00483 0.00724 0.01702 0.03833 -0.01814 0.06664 0.10832 -0.00014 0.04461 0.05974 0.11353 -0.00636 -0.01695 -0.01370 0.01913 0.07835 -0.04475 -0.06456 -0.10527 -0.05831 -0.01622 -0.10505 -0.07459 -0.04713 -0.07011 0.02607 -0.15614 -0.04720 0.06270 0.00229 -0.03468 -0.00957 0.02270 -0.02127 0.09697 -0.02686 -0.00879 -0.03188 -0.12996 -0.16700 0.14089 -0.01075 0.07488 0.05924 0.67600 0.11133 -0.88477 -0.31773 -0.37989 -0.80061 -0.52248 -0.00084 -0.00498 -0.00344 0.00666 0.02380 0.01629 0.00253 0.00161 0.00153 0.00360 0.01701 0.00127 0.00005 0.00162 -0.00079 0.00232 0.00081 0.00004 0.00038 0.00039 0.00143 -0.00034 -0.00038 -0.00007 0.00538 0.00915 -0.01112 -0.00106 0.01053 0.01921 0.00006 -0.05868 0.00678 -0.07229 0.09675 -0.06148 0.01534 -0.05014 -0.07556 0.00628 0.02320 0.04687 0.02538 0.00976 -0.15039 -0.00959 0.00355 -0.01841 -0.02517 -0.12927 0.36039 -0.21655 0.28696 1.14221 0.43345 0.27633 0.85478 0.31615 -0.12126 -0.21641 -0.16193 0.01333 1.21096 -0.45276 -1.01975 -0.93917 -0.48429 -0.16966 -1.12577 -0.87669 -0.31989 -0.54598 1.34931 -2.55687 1.62084 0.33227 0.27019 -1.49857 -0.88438 -0.19508 -0.30398 0.75585 -0.39553 -0.01077 -0.94648 0.35006 -0.25382 -1.58574 0.22251 -0.71289 -0.46568 -2.04514 -0.03444 2.26447 0.82834 1.50677 2.62361 2.08588 0.02522 0.04550 0.03875 -0.09996 -0.08658 0.00826 -0.04039 0.00918 -0.05311 -0.01014 -0.11453 -0.02049 -0.00001 0.00011 -0.00034 -0.00008 -0.00012 -0.00017 -0.00044 -0.00020 -0.00016 0.00005 -0.00001 0.00001 0.02202 0.02255 -0.01277 0.05294 -0.07737 0.00266 -0.07647 -0.03378 0.14947 0.11045 0.07584 -0.10667 0.03854 0.09911 0.12957 -0.00006 0.00292 -0.01973 0.00654 0.00195 -0.08271 0.00024 0.00087 -0.00247 -0.00438 -0.02259 -0.01105 -0.05648 -0.06755 0.07959 0.05470 0.01371 -0.10294 0.04785 -0.01438 0.08435 -0.02121 0.09277 -0.03354 -0.02757 -0.02749 -0.08458 -0.04910 0.00868 -0.07034 -0.04279 -0.07025 -0.06402 -0.20614 -0.00457 -0.07685 0.02103 -0.00256 0.01751 -0.00384 0.03057 -0.02214 0.06980 -0.02213 0.04650 -0.08857 0.07099 0.19166 -0.07140 0.00774 -0.12405 -0.01779 0.80015 0.26590 -0.48773 0.63684 0.08756 0.86808 0.53262 0.00050 0.00094 -0.00714 0.01294 0.02369 0.01856 -0.00079 -0.00231 -0.00294 0.01043 -0.01744 0.00233 0.00005 -0.00035 0.00214 0.00035 0.00108 0.00201 0.00094 0.00058 0.00154 -0.00052 0.00010 0.00018 -0.00650 -0.00126 -0.00823 -0.00205 -0.00303 0.00730 -0.03268 -0.05262 0.04802 0.05619 0.07653 -0.07347 0.04526 0.04495 0.07475 0.00491 0.01685 -0.04368 0.01357 0.01178 -0.15076 0.00255 0.00108 -0.04598 -0.08681 -0.22708 0.08583 -0.76283 -0.24426 0.89470 0.44529 -0.35014 -0.61815 0.17931 -0.03598 0.69830 -0.14990 0.65562 -1.55848 0.02128 -0.06194 -0.80022 -0.35687 0.54783 -0.73581 -0.58605 -0.32732 -0.80371 -2.06427 2.17912 -1.78956 -0.48531 0.03836 1.40548 0.15237 0.79148 -0.23333 0.70533 -0.73017 -0.04195 -0.58512 0.42266 -1.45347 -0.16994 -0.79355 0.11702 -0.50693 -1.79867 -0.40770 1.65443 -1.93839 -0.22047 -3.01097 -2.20114 -0.02476 0.00695 0.06728 -0.11434 -0.09501 -0.01604 0.01191 -0.00108 0.05478 -0.07085 0.11488 -0.02171 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74384 1.22402 0.97412 1.01239 1.08387 0.93050 1.79590 1.80284 1.78827 0.22859 0.22780 0.22893 0.82783 0.91932 0.73400 0.87008 0.97528 0.68945 1.15984 0.83023 0.89781 0.75909 0.98839 1.10146 0.80947 0.01094 0.19431 0.25892 1.15986 0.83025 0.89978 0.75234 0.98402 1.10992 0.80123 0.00511 0.18268 0.26175 1.17443 0.81416 0.77496 0.30983 0.90096 0.88023 0.77789 -0.16229 0.00217 0.21647 1.17442 0.81407 0.72923 0.87064 0.83799 0.99489 0.77326 0.10273 0.28662 0.12607 1.17443 0.81417 0.77219 0.48960 0.86820 0.96269 0.75200 0.11398 0.19714 0.20184 1.17444 0.81422 0.77650 0.46374 0.86395 0.96510 0.75309 0.09561 0.16960 0.20985 1.17445 0.81425 0.77646 0.46100 0.95036 0.87101 0.75758 0.14337 0.07604 0.21200 0.50547 0.19885 0.50862 0.22208 0.51377 0.22828 0.51326 0.23809 0.51318 0.23641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C H H H H H -0.057028 -0.010462 0.013056 0.311196 -0.709907 -0.346244 -0.286090 -0.236520 0.295679 0.269303 0.257947 0.248656 0.250412 0.00000 5.42598542e-01 -1.42357204e-01 -6.40207972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3791 -0.3618 -1.6272 2.1635 -54.1942 -55.5323 -53.2771 -6.2716 5.3436 -1.9185 0.1403 -1.1978 1.0575 -6.2716 5.3436 -1.9185 95.1438 -8.4513 -14.9242 17.8706 -17.3420 -11.3610 17.2217 -1.9645 -6.3088 -1.3638 -1271.7220 -291.9191 -147.2422 14.1435 71.4724 -1.8299 -17.5303 37.8522 -9.5539 -263.9933 -224.8449 -75.8059 -5.2343 16.4495 8.6339 0 -762.5849795 7.151E-9 3.36E-5 0.1043137,-0.8905285,0.7862148,-4.662766,3.9728276,-1.426336 C01 [X(C5H5Cl1N2)] 0.5425985 -0.1423572 -0.640208 @ 0.000006995 0.000000327 -0.000033176 0.000000221 -0.000043396 0.000019612 -0.000028187 0.000023528 -0.000029130 -0.000018484 0.000009719 -0.000014956 -0.000062093 -0.000011307 -0.000056010 0.000114574 0.000029978 0.000035792 -0.000051995 -0.000017565 -0.000057834 0.000006380 0.000004496 0.000038521 0.000025758 -0.000003274 0.000041948 0.000025182 0.000031495 0.000043080 -0.000027218 -0.000008017 0.000011091 0.000009970 0.000003506 0.000007210 -0.000001103 -0.000019491 -0.000006149 123.5199 AuxInfo=1/0/N:8,7,5,6,4,1,3,2/CRV:1.3,2.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2;s1s4;s3s4;s2;s3s7;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000170169 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H5ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 123.5199 0 1 AuxInfo=1/0/N:8,7,5,6,4,1,3,2/CRV:1.3,2.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2;s1s4;s3s4;s2;s3s7;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8612.inp" -scrdir="/scratch/" chk=000170169-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 000170169 1 2 3 4 5 6 7 8 9 10 11 12 13 35 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 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 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 (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| 0.000137 0.000046 0.027138 0.007358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.156023e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 389.6897074226 98 224 98 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:8,7,5,6,4,1,3,2/CRV:1.3,2.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2;s1s4;s3s4;s2;s3s7;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 3.623289 0.000000 4.716797 2.858817 0.000000 2.804730 1.371299 2.440971 0.000000 1.906078 2.448457 3.816625 1.500388 0.000000 3.529899 2.431434 1.364204 1.421745 2.556595 0.000000 4.746221 1.364695 2.432400 2.328503 3.692070 2.716440 0.000000 5.199622 2.431229 1.367705 2.728962 4.229309 2.319270 1.415710 0.000000 2.438052 2.543483 4.581920 2.152539 1.097568 3.445500 3.898170 4.733087 0.000000 2.426219 3.323861 4.117167 2.182594 1.099014 2.780817 4.457933 4.776753 1.821269 0.000000 3.547648 3.423891 2.096521 2.197530 2.803511 1.095091 3.811530 3.302848 3.836474 2.650150 0.000000 5.547695 2.098041 3.424096 3.311170 4.545472 3.811207 1.094781 2.194915 4.549870 5.378528 4.906297 0.000000 6.236133 3.422768 2.100944 3.823573 5.323903 3.302846 2.195720 1.094622 5.806882 5.852280 4.186699 2.557772 0.000000 C5H5ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:8,7,5,6,4,1,3,2/CRV:1.3,2.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2;s1s4;s3s4;s2;s3s7;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 4.1549006 0.9911749 0.8916179 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= 9773 LenC2= 1860 LenP2D= 6823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.14D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -762.531083908237 -762.547752258014 -0.016668349777 -762.572270663508 -0.024518405494 -762.580946182396 -0.008675518889 -762.584651753666 -0.003705571270 -762.584908576174 -0.000256822508 -762.584919330694 -0.000010754520 -762.584926379821 -0.000007049127 -762.584990541385 -0.000064161564 -762.584990356446 0.000000184938 -762.584990614056 -0.000000257609 -762.584990671170 -0.000000057114 -762.584990681149 -0.000000009979 -762.584990681845 -0.000000000696 -762.584990681890 -0.000000000045 -762.584990681896 -0.000000000006 -762.584990681901 -0.000000000005 -762.584990682 17 7.599067324660e+02 -2.576612163324e+03 6.644307327537e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12721153. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.11D-15 2.38D-09 XBig12= 2.03D+02 7.56D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 5.03D+01 1.91D+00. 39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 3.96D-01 8.76D-02. 39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 1.53D-04 1.68D-03. 30 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 3.58D-08 2.25D-05. 5 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 6.31D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 1.06D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 193 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.615 4.288 67.654 5.185 1.234 46.251 187.533 6.781 145.572 13.018 2.263 79.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT216.700S Wed Sep 6 23:04:28 2017 -100.69452 -14.03733 -14.03667 -9.98025 -9.97137 -9.96773 -9.96718 -9.96665 -9.17293 -6.99911 -6.98498 -6.98471 -0.92554 -0.85631 -0.78171 -0.72916 -0.65363 -0.61950 -0.58125 -0.49426 -0.48038 -0.45247 -0.41659 -0.40782 -0.40158 -0.37266 -0.36474 -0.31297 -0.27429 -0.26506 -0.25860 -0.25727 -0.21509 -0.10960 -0.09316 -0.02499 0.05077 0.09504 0.10596 0.10845 0.12336 0.13450 0.14727 0.15538 0.19477 0.22050 0.23572 0.25034 0.26333 0.28721 0.29439 0.31273 0.31521 0.33467 0.34197 0.36208 0.37192 0.39566 0.40438 0.42096 0.43850 0.46670 0.50503 0.52403 0.54929 0.59398 0.61457 0.63636 0.64926 0.66992 0.71185 0.72077 0.75812 0.78942 0.83263 0.86643 0.91183 0.95678 1.02467 1.05750 1.09861 1.15696 1.18853 1.29529 1.30368 1.51000 5.89718 5.90125 5.91545 8.63869 22.31454 22.36588 22.55460 22.58136 22.61359 31.43858 31.51503 217.50885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C H H H H H -0.057005 -0.010494 0.013001 0.311150 -0.709895 -0.346226 -0.286010 -0.236535 0.295684 0.269312 0.257954 0.248647 0.250416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl N N C C C C C -0.057005 -0.010494 0.013001 0.311150 -0.144899 -0.088271 -0.037363 0.013881 0.00000 -5.95150077e-01 -1.63659048e-01 5.86074708e-01 1.00615099e+02 4.28842553e+00 6.76539322e+01 5.18497551e+00 1.23383985e+00 4.62510479e+01 -11.5209 0.0022 0.0024 0.0036 6.9970 12.3276 41.4136 98.2856 221.4013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9112 98.2704 221.3998 319.0535 393.3650 468.6685 574.1864 626.1622 646.8056 767.6776 827.3589 856.4601 896.6435 936.4623 962.2477 977.1453 1032.9186 1106.3504 1166.5081 1239.0141 1248.2425 1266.1636 1308.5405 1389.8248 1437.7496 1445.5975 1504.3882 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