Gaussian 09 GINC-KIMIK2021 CBGUSER 000217325 EM64L-G09RevD.01 6-Dec-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 111.5092 0 1 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:12ClNN2C3CC3C3HHHHH/rB:;;s2;s1s4;s3s4;s2s3;s2;s5;s5;s6;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26449.inp" -scrdir="/scratch/" chk=000217325.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 000217325 1 2 3 4 5 6 7 8 9 10 11 12 35 14 14 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 3 3 4 4 5 5 6 7 5 4 7 8 6 7 5 6 9 10 11 12 1.796 1.406 1.4059 1.0048 1.3927 1.3536 1.4738 1.4023 1.111 1.1111 1.0759 1.0795 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 4 4 7 6 2 2 5 1 1 1 4 4 9 3 3 4 2 2 3 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 8 8 7 5 6 6 4 9 10 9 10 10 4 11 11 3 12 12 106.8388 125.1738 127.8789 106.638 123.4299 106.1194 130.4357 109.8967 107.1558 107.6895 112.1219 111.5264 108.2541 109.912 121.3566 128.7312 110.4876 123.6089 125.903 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 8 8 4 4 8 8 7 7 6 6 2 2 2 6 6 6 2 2 5 5 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 6 6 7 7 5 5 5 5 5 5 6 6 6 6 5 6 5 6 3 12 3 12 4 11 2 12 1 9 10 1 9 10 3 11 3 11 179.0316 0.3078 -4.5085 176.7678 -0.6188 179.6303 -176.9525 3.2966 -0.4661 179.704 0.6671 -179.5891 41.0932 -77.9684 160.4429 -140.5177 100.4207 -21.168 0.0899 179.9037 -178.5107 1.3031 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 63 100 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 12 12 12 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= 1596 NPrTT= 7911 LenC2= 1534 LenP2D= 5710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.85D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.01233 0.01653 0.01874 0.01972 0.04796 0.04985 0.05832 0.07375 0.15447 0.15876 0.15982 0.16037 0.16309 0.18254 0.22846 0.24408 0.25244 0.27854 0.32507 0.32582 0.36082 0.36546 0.37810 0.41660 0.42627 0.45779 0.46510 0.48807 0.54663 RFO step: Lambda=-7.12460278D-06. 1 2 3 0.00226744 0.00000362 0.00000000 0.00001842 0.00001810 0.00001810 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.67815 2.65721 2.62354 1.92716 2.64220 2.55179 2.78069 2.65395 2.07914 2.07379 2.05585 2.05456 1.88104 2.18605 2.21265 1.83652 2.16179 1.82542 2.29588 1.95813 1.78209 1.82405 2.00318 1.95056 1.93102 1.93838 2.11479 2.22990 1.94332 2.15340 2.18647 3.12891 0.00066 -0.09676 3.05818 -0.00901 3.13019 -3.06488 0.07432 -0.01292 -3.13899 0.01330 -3.12584 1.18579 -0.83809 -3.05514 -1.97307 2.28625 0.06919 0.00758 3.13237 -3.11920 0.00559 -0.00097 0.00018 -0.00077 0.00020 0.00092 0.00035 0.00023 -0.00001 -0.00027 -0.00001 0.00010 0.00013 0.00022 -0.00005 -0.00017 0.00004 -0.00013 0.00023 -0.00010 -0.00029 0.00012 0.00011 -0.00014 -0.00008 0.00032 -0.00050 0.00031 0.00020 0.00002 -0.00009 0.00007 0.00009 0.00019 0.00006 0.00016 -0.00018 -0.00012 -0.00016 -0.00010 0.00005 -0.00007 0.00009 0.00002 0.00006 0.00021 -0.00004 -0.00007 0.00008 -0.00017 -0.00015 -0.00002 -0.00004 0.00009 -0.00073 -0.00040 -0.00037 0.00027 0.00048 -0.00016 0.00044 -0.00006 -0.00012 0.00000 0.00012 0.00010 -0.00006 -0.00033 0.00020 -0.00042 -0.00026 0.00008 -0.00008 -0.00067 -0.00036 0.00037 0.00015 -0.00025 0.00072 -0.00008 -0.00006 0.00013 0.00035 -0.00031 -0.00009 -0.00045 0.00359 -0.00248 0.00155 -0.00245 -0.00279 -0.00033 -0.00067 0.00219 0.00020 0.00018 0.00054 -0.00563 -0.00481 -0.00575 -0.01084 -0.01002 -0.01096 -0.00361 -0.00144 0.00089 0.00305 -0.00509 0.00050 -0.00088 0.00003 0.00151 0.00051 0.00114 0.00001 -0.00048 0.00002 0.00004 0.00021 0.00081 0.00038 -0.00067 0.00091 -0.00001 0.00031 -0.00029 0.00017 0.00176 0.00053 -0.00178 -0.00083 0.00058 -0.00119 0.00101 0.00021 -0.00084 0.00005 0.00078 0.00040 -0.00015 0.00661 0.00605 0.00000 -0.00030 -0.00639 -0.00669 -0.00026 -0.00192 0.00016 0.00047 0.00438 0.00319 0.00462 0.00511 0.00391 0.00534 0.00025 0.00206 -0.00037 0.00144 -0.00582 0.00010 -0.00125 0.00031 0.00199 0.00036 0.00157 -0.00005 -0.00060 0.00002 0.00016 0.00031 0.00074 0.00006 -0.00047 0.00053 -0.00020 0.00044 -0.00030 -0.00049 0.00141 0.00091 -0.00162 -0.00107 0.00131 -0.00126 0.00096 0.00035 -0.00045 -0.00025 0.00070 -0.00005 0.00343 0.00411 0.00759 -0.00245 -0.00309 -0.00673 -0.00737 0.00193 -0.00174 0.00034 0.00100 -0.00124 -0.00162 -0.00113 -0.00574 -0.00611 -0.00562 -0.00335 0.00062 0.00051 0.00448 3.67233 2.65730 2.62230 1.92746 2.64420 2.55216 2.78226 2.65390 2.07854 2.07381 2.05601 2.05487 1.88179 2.18611 2.21219 1.83705 2.16159 1.82586 2.29558 1.95764 1.78350 1.82496 2.00156 1.94949 1.93233 1.93712 2.11575 2.23024 1.94287 2.15315 2.18717 3.12885 0.00409 -0.09265 3.06577 -0.01146 3.12709 -3.07161 0.06695 -0.01098 -3.14072 0.01364 -3.12484 1.18454 -0.83971 -3.05627 -1.97880 2.28014 0.06357 0.00423 3.13300 -3.11869 0.01007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000965 0.000268 0.006718 0.002268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.369821e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 3 3 4 4 5 5 6 7 5 4 7 8 6 7 5 6 9 10 11 12 1.9464 1.4061 1.3883 1.0198 1.3982 1.3504 1.4715 1.4044 1.1002 1.0974 1.0879 1.0872 -DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-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 4 4 7 6 2 2 5 1 1 1 4 4 9 3 3 4 2 2 3 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 8 8 7 5 6 6 4 9 10 9 10 10 4 11 11 3 12 12 107.7759 125.2517 126.7757 105.2248 123.8613 104.5888 131.5444 112.1927 102.1062 104.5104 114.774 111.7589 110.6395 111.0608 121.1686 127.7637 111.3439 123.3804 125.2755 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 8 8 4 4 8 8 7 7 6 6 2 2 2 6 6 6 2 2 5 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 6 6 7 7 5 5 5 5 5 5 6 6 6 5 6 5 6 3 12 3 12 4 11 2 12 1 9 10 1 9 10 3 11 3 179.2731 0.0379 -5.5442 175.2205 -0.5163 179.3465 -175.6046 4.2581 -0.7401 -179.8507 0.7619 -179.0977 67.9405 -48.019 -175.0469 -113.0484 130.9922 3.9643 0.4345 179.4718 -178.717 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 111.5092 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:12ClNN2C3CC3C3HHHHH/rB:;;s2;s1s4;s3s4;s2s3;s2;s5;s5;s6;s7;/rC:;;;;;;;;;;;; 0.000000 3.069026 0.000000 4.821674 2.267321 0.000000 2.683087 1.405976 2.288288 0.000000 1.795954 2.536099 3.732624 1.473756 0.000000 3.967385 2.244521 1.392716 1.402264 2.611334 0.000000 4.385244 1.405885 1.353567 2.257980 3.677550 2.202571 0.000000 2.831137 1.004761 3.236936 2.147994 2.827497 3.214802 2.172715 0.000000 2.374233 3.007335 4.289414 2.153963 1.111030 3.231889 4.170175 3.167208 0.000000 2.381720 3.432943 4.133049 2.146647 1.111071 2.817687 4.382935 3.850424 1.800610 0.000000 4.544911 3.297866 2.157903 2.238673 3.044480 1.075866 3.222595 4.242783 3.627375 2.858931 0.000000 5.165374 2.195929 2.170561 3.294015 4.660601 3.251010 1.079544 2.622947 5.097630 5.424834 4.230639 0.000000 6.3109005 1.2983288 1.1261171 -9.95415 -9.92263 -9.18594 -7.01150 -6.99794 -6.99742 -0.94015 -0.82068 -0.79766 -0.70237 -0.62337 -0.57066 -0.54661 -0.49805 -0.43739 -0.42239 -0.40490 -0.38471 -0.37845 -0.37441 -0.27889 -0.26917 -0.25581 -0.21457 -0.21137 -0.04280 -0.00402 0.01705 0.05804 0.07889 0.12118 0.13790 0.13989 0.14870 0.15968 0.17506 0.22110 0.24322 0.25761 0.27172 0.28831 0.31025 0.31842 0.35665 0.37433 0.38952 0.40229 0.41265 0.45823 0.46560 0.51178 0.52765 0.57190 0.59168 0.61511 0.62853 0.66976 0.71676 0.76188 0.78847 0.80228 0.82990 0.89435 0.92037 0.97651 1.05596 1.08395 1.11506 1.18442 1.21014 1.32206 1.43863 5.89043 5.89538 5.90351 8.66368 22.36110 22.45407 22.56932 22.65027 31.43319 31.50069 217.54566 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 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 -100.70537 -14.06365 -13.99173 -9.97424 -9.96076 -9.95415 -9.92263 -9.18594 -7.01150 -6.99794 -6.99742 -0.94015 -0.82068 -0.79766 -0.70237 -0.62337 -0.57066 -0.54661 -0.49805 -0.43739 -0.42239 -0.40490 -0.38471 -0.37845 -0.37441 -0.27889 -0.26917 -0.25581 -0.21457 -0.21137 -0.04280 -0.00402 0.01705 0.05804 0.07889 0.12118 0.13790 0.13989 0.14870 0.15968 0.17506 0.22110 0.24322 0.25761 0.27172 0.28831 0.31025 0.31842 0.35665 0.37433 0.38952 0.40229 0.41265 0.45823 0.46560 0.51178 0.52765 0.57190 0.59168 0.61511 0.62853 0.66976 0.71676 0.76188 0.78847 0.80228 0.82990 0.89435 0.92037 0.97651 1.05596 1.08395 1.11506 1.18442 1.21014 1.32206 1.43863 5.89043 5.89538 5.90351 8.66368 22.36110 22.45407 22.56932 22.65027 31.43319 31.50069 217.54566 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00137 -0.00009 -0.00002 0.00161 0.01976 0.01926 -0.01643 -0.01509 0.00449 -0.00104 -0.00420 -0.00012 0.00618 -0.00326 0.00412 -0.00099 0.00419 0.00058 0.00024 0.00026 -0.00057 0.00112 -0.00650 -0.00701 -0.00410 -0.00213 0.00405 0.00110 -0.00173 0.00063 0.00005 -0.00179 -0.00394 0.00011 -0.00086 -0.00047 -0.00136 -0.00020 -0.00033 -0.00385 0.00314 -0.00030 0.00376 0.00498 0.00462 -0.00221 -0.00375 -0.01409 -0.00313 0.00784 0.00474 0.00904 -0.00021 0.00317 0.00314 0.00213 0.00271 0.00560 -0.00307 0.01195 0.00287 -0.02087 -0.00273 -0.00051 0.00515 -0.00017 -0.00073 -0.00031 -0.00148 0.00040 -0.00328 0.00274 0.11082 -0.00055 -0.00028 0.00012 -0.00003 -0.00003 0.00002 -1.51549 0.67118 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.32926 0.00389 -0.00025 -0.00007 0.00480 0.05936 0.05784 -0.04948 -0.04549 0.01351 -0.00313 -0.01272 -0.00037 0.01871 -0.00990 0.01252 -0.00299 0.01276 0.00171 0.00073 0.00077 -0.00174 0.00340 -0.01992 -0.02147 -0.01269 -0.00618 0.01228 0.00332 -0.00541 0.00188 0.00024 -0.00547 -0.01194 0.00004 -0.00265 -0.00174 -0.00407 -0.00046 -0.00093 -0.01140 0.00937 -0.00077 0.01096 0.01450 0.01354 -0.00645 -0.01108 -0.04104 -0.00898 0.02289 0.01365 0.02624 -0.00039 0.00914 0.00892 0.00613 0.00785 0.01579 -0.00871 0.03387 0.00817 -0.05997 -0.00803 -0.00190 0.01488 -0.00034 -0.00177 -0.00071 -0.00443 0.00150 -0.01251 0.01044 0.45592 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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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74382 1.22405 0.97375 1.01220 1.08127 0.92262 1.79934 1.80048 1.78873 0.22783 0.22767 0.22840 0.87706 0.89282 0.74611 0.90944 0.91434 0.64823 1.15921 0.83110 0.83751 0.72118 0.99042 1.03692 1.08137 0.12616 0.25298 0.35852 1.15985 0.83034 0.89480 0.74387 1.05053 0.97283 0.87470 0.18636 0.15877 0.20274 1.17433 0.81427 0.75976 0.25013 0.88437 0.85129 0.85073 -0.17357 -0.01649 0.15014 1.17428 0.81417 0.72211 0.84959 0.88466 0.95981 0.81797 0.11622 0.29450 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3.394254 1.019809 3.240321 2.161603 2.843060 3.211239 2.159329 0.000000 2.428419 2.859636 4.407392 2.175451 1.100236 3.417960 4.116003 2.886025 0.000000 2.462337 3.443601 4.144461 2.136995 1.097402 2.810784 4.382304 3.891621 1.807207 0.000000 4.397770 3.288132 2.170946 2.242158 3.056081 1.087907 3.217634 4.250706 3.919891 2.832669 0.000000 5.478218 2.184134 2.168232 3.299141 4.659705 3.240916 1.087225 2.599433 4.998894 5.434387 4.234475 0.000000 5.9979946 1.1794377 1.0831509 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1596 NPrTT= 7911 LenC2= 1530 LenP2D= 5666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.84D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 86 86 86 86 86 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -724.461408058845 -724.450767040128 0.010641018717 -724.515587968108 -0.064820927980 -724.518245043492 -0.002657075385 -724.542371221669 -0.024126178177 -724.542788443599 -0.000417221930 -724.542831509840 -0.000043066241 -724.542841591209 -0.000010081368 -724.542841919107 -0.000000327898 -724.542887348288 -0.000045429181 -724.542887411243 -0.000000062956 -724.542887399026 0.000000012218 -724.542887426258 -0.000000027232 -724.542887427810 -0.000000001552 -724.542887427956 -0.000000000146 -724.542887427959 -0.000000000004 -724.542887427955 0.000000000004 -724.542887428 17 7.222192636170e+02 -2.381134955179e+03 5.984157362003e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.64870266e-01 -8.68123628e-01 1.35600285e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 7 7 6 6 6 6 1 1 1 1 1 0.023338139 -0.015609035 -0.031073585 -0.013556158 0.021679985 0.013155282 -0.012513249 -0.004055077 -0.005381950 -0.009011245 0.005992661 0.000880482 -0.002852796 0.010625352 0.033603941 0.001119939 -0.014205525 -0.008831091 0.014879036 0.005170609 0.008297563 0.004387703 -0.011088723 -0.007156414 0.001195916 0.002089675 -0.004415987 -0.005547841 -0.005251939 -0.000714881 0.002519300 0.006628430 0.004447318 -0.003958745 -0.001976412 -0.002810677 0.033603941 0.011930375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.549501479157 -724.550530473651 -0.001028994494 -724.550518659482 0.000011814169 -724.550538131739 -0.000019472257 -724.550538444838 -0.000000313099 -724.550485596266 0.000052848573 -724.550485649008 -0.000000052742 -724.550485585517 0.000000063491 -724.550485682887 -0.000000097371 -724.550485684710 -0.000000001823 -724.550485684825 -0.000000000114 -724.550485684832 -0.000000000007 -724.550485684832 0.000000000000 -724.550485685 13 7.220472461193e+02 -2.366438528394e+03 5.912437852995e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 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 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 -100.685682 -14.071850 -14.000736 -9.976685 -9.970152 -9.961399 -9.932950 -9.164053 -6.989744 -6.976413 -6.976156 -0.951303 -0.817564 -0.768322 -0.704367 -0.629666 -0.576734 -0.553207 -0.502025 -0.436753 -0.414937 -0.404517 -0.388950 -0.381470 -0.359784 -0.266978 -0.257412 -0.254276 -0.225411 -0.221842 -0.074022 -0.015994 0.020133 0.042032 0.082846 0.110357 0.129834 0.135953 0.141462 0.154523 0.186063 0.230193 0.237618 0.251266 0.268120 0.281580 0.310723 0.314237 0.355980 0.369940 0.384808 0.395500 0.408069 0.447314 0.462862 0.501862 0.530418 0.569360 0.590365 0.610897 0.634990 0.704501 0.718627 0.727505 0.778170 0.786155 0.813034 0.898346 0.905368 0.990058 1.047909 1.091518 1.100455 1.172012 1.193212 1.318869 1.432095 5.899061 5.907056 5.924012 8.643860 22.352376 22.446266 22.564399 22.639806 31.422482 31.492354 217.514505 137.017190 22.044894 22.047969 15.958032 15.956009 15.956527 15.955107 21.398684 20.480349 20.497496 20.497850 1.806099 2.074173 2.222371 2.249251 1.968024 1.677454 1.514381 1.420116 1.178001 1.405614 1.446305 1.335689 1.418220 1.832567 1.751549 2.219726 2.298334 1.935145 1.460498 2.174856 1.982558 1.785605 1.324007 1.197489 1.424280 1.521763 1.054160 1.385991 1.435657 1.292513 0.980056 1.232860 1.614397 1.513319 1.324346 1.779942 1.792483 1.448473 2.152270 1.954729 1.815589 1.950128 2.810245 3.260825 2.407571 2.042829 2.939162 2.178147 2.608000 2.709183 3.115982 3.101506 2.894875 2.720346 2.726581 2.565650 2.717046 2.925341 3.554440 2.678851 2.785110 2.838786 2.648438 2.744314 3.708602 3.728576 16.522658 16.521612 16.567206 34.749571 57.407712 57.399295 57.395047 57.387178 80.073517 80.072277 561.687152 7.220472461193D+02 PT276.500S Wed Dec 6 17:45:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N C C C C H H H H H -0.018159 -0.395362 -0.074800 0.455033 -0.747022 -0.417906 -0.207799 0.315124 0.277812 0.281631 0.269601 0.261848 0.00000 -9.96140 -9.93295 -9.16405 -6.98974 -6.97641 -6.97616 -0.95130 -0.81756 -0.76832 -0.70437 -0.62967 -0.57673 -0.55321 -0.50202 -0.43675 -0.41494 -0.40452 -0.38895 -0.38147 -0.35978 -0.26698 -0.25741 -0.25428 -0.22541 -0.22184 -0.07402 -0.01599 0.02013 0.04203 0.08285 0.11036 0.12983 0.13595 0.14146 0.15452 0.18606 0.23019 0.23762 0.25127 0.26812 0.28158 0.31072 0.31424 0.35598 0.36994 0.38481 0.39550 0.40807 0.44731 0.46286 0.50186 0.53042 0.56936 0.59036 0.61090 0.63499 0.70450 0.71863 0.72750 0.77817 0.78616 0.81303 0.89835 0.90537 0.99006 1.04791 1.09152 1.10045 1.17201 1.19321 1.31887 1.43209 5.89906 5.90706 5.92401 8.64386 22.35238 22.44627 22.56440 22.63981 31.42248 31.49235 217.51450 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 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 -100.68568 -14.07185 -14.00074 -9.97668 -9.97015 -9.96140 -9.93295 -9.16405 -6.98974 -6.97641 -6.97616 -0.95130 -0.81756 -0.76832 -0.70437 -0.62967 -0.57673 -0.55321 -0.50202 -0.43675 -0.41494 -0.40452 -0.38895 -0.38147 -0.35978 -0.26698 -0.25741 -0.25428 -0.22541 -0.22184 -0.07402 -0.01599 0.02013 0.04203 0.08285 0.11036 0.12983 0.13595 0.14146 0.15452 0.18606 0.23019 0.23762 0.25127 0.26812 0.28158 0.31072 0.31424 0.35598 0.36994 0.38481 0.39550 0.40807 0.44731 0.46286 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-0.12417 -0.01680 0.82761 -0.83483 -0.69012 -0.75797 -1.14904 -1.25220 -1.35035 1.41641 -0.73251 0.01660 -0.31743 -1.35248 -2.47189 0.36977 1.48980 1.62630 -2.17658 -0.65166 -0.00303 -0.01340 -0.06915 -0.16462 -0.14482 -0.01433 0.02598 -0.00780 -0.07738 -0.04683 -0.03264 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74384 1.22402 0.97411 1.01254 1.07947 0.93403 1.79635 1.80268 1.78799 0.22873 0.22805 0.22922 0.83151 0.91460 0.72717 0.89211 0.99154 0.70048 1.15921 0.83110 0.83850 0.72023 0.99484 1.02485 1.09067 0.11787 0.23413 0.37968 1.15988 0.83030 0.89742 0.75218 1.03600 0.98783 0.86795 0.17219 0.13731 0.22985 1.17434 0.81428 0.76109 0.25417 0.87957 0.84906 0.85747 -0.18416 -0.05431 0.16739 1.17441 0.81414 0.72599 0.85064 0.85328 0.98621 0.76209 0.11592 0.29634 0.15137 1.17438 0.81422 0.76223 0.52158 0.83486 0.92787 0.83705 0.09445 0.19150 0.23852 1.17440 0.81432 0.77992 0.41167 0.86118 0.86025 0.85119 0.10356 0.14177 0.20210 0.48828 0.18972 0.50782 0.21686 0.50793 0.20938 0.51381 0.22018 0.51071 0.22857 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N C C C C H H H H H -0.098459 -0.391062 -0.070912 0.481096 -0.730392 -0.396657 -0.200355 0.321999 0.275326 0.282694 0.266008 0.260712 0.00000 8.89876965e-02 -1.13799684e+00 3.92513886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2262 -2.8925 0.9977 3.0681 -56.3981 -43.2830 -47.9856 6.6389 7.5263 2.5819 -7.1759 5.9392 1.2366 6.6389 7.5263 2.5819 -68.8784 19.6477 20.7011 -16.7269 -1.0273 10.6371 -18.0022 8.8618 7.1563 -4.0186 -1086.1193 -180.9893 -182.4584 125.9397 113.5006 84.2111 -28.4736 72.7023 -39.4218 -214.9417 -194.1521 -58.5999 -13.3904 32.4075 27.3624 0 -724.5504857 5.574E-9 4.626E-4 -5.335078,4.4156789,0.9193992,4.9358957,5.5956126,1.9195831 C01 [X(C4H5Cl1N2)] 0.0889877 -1.1379968 0.3925139 @ -0.000616417 0.000084413 0.000747559 -0.000763648 0.000461516 0.000096278 -0.000779669 -0.000159729 -0.000134813 -0.000264798 0.000242933 -0.000832763 0.001119214 -0.000401241 -0.000036888 0.000909687 0.000361707 0.000909648 0.000716404 -0.000552454 -0.000214664 -0.000069697 -0.000321045 0.000159111 -0.000215790 0.000103759 -0.000316646 -0.000102100 0.000155145 -0.000153027 0.000093125 0.000095511 -0.000025038 -0.000026312 -0.000070515 -0.000198756 111.5092 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:12ClNN2C3CC3C3HHHHH/rB:;;s2;s1s4;s3s4;s2s3;s2;s5;s5;s6;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000217325 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H5ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 111.5092 0 1 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:12ClNN2C3CC3C3HHHHH/rB:;;s2;s1s4;s3s4;s2s3;s2;s5;s5;s6;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30911.inp" -scrdir="/scratch/" chk=000217325-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 000217325 1 2 3 4 5 6 7 8 9 10 11 12 35 14 14 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 (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| 0.001153 0.000459 0.016924 0.004845 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.471414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 328.5970385150 88 200 88 30 30 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 111.5092 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:12ClNN2C3CC3C3HHHHH/rB:;;s2;s1s4;s3s4;s2s3;s2;s5;s5;s6;s7;/rC:;;;;;;;;;;;; 0.000000 3.460008 0.000000 4.923015 2.261757 0.000000 2.849094 1.406132 2.310544 0.000000 1.946393 2.539326 3.754845 1.471475 0.000000 3.960256 2.223602 1.398193 1.404413 2.622728 0.000000 4.642691 1.388319 1.350351 2.257567 3.673298 2.184038 0.000000 3.394254 1.019810 3.240321 2.161603 2.843060 3.211240 2.159330 0.000000 2.428418 2.859636 4.407392 2.175450 1.100236 3.417960 4.116003 2.886025 0.000000 2.462337 3.443601 4.144461 2.136995 1.097402 2.810784 4.382303 3.891621 1.807207 0.000000 4.397769 3.288131 2.170946 2.242158 3.056081 1.087907 3.217633 4.250706 3.919891 2.832669 0.000000 5.478218 2.184134 2.168232 3.299140 4.659704 3.240916 1.087226 2.599433 4.998894 5.434387 4.234475 0.000000 C4H5ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 111.5092 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:12ClNN2C3CC3C3HHHHH/rB:;;s2;s1s4;s3s4;s2s3;s2;s5;s5;s6;s7;/rC:;;;;;;;;;;;; 5.9979955 1.1794379 1.0831510 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= 1596 NPrTT= 7911 LenC2= 1530 LenP2D= 5666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.84D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 86 86 86 86 86 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -724.472261487859 -724.458981366924 0.013280120935 -724.526705716869 -0.067724349945 -724.522787938468 0.003917778401 -724.548153641749 -0.025365703281 -724.550413628285 -0.002259986536 -724.550481093721 -0.000067465437 -724.550494696792 -0.000013603071 -724.550495160427 -0.000000463635 -724.550474204273 0.000020956154 -724.550474241608 -0.000000037335 -724.550474233571 0.000000008036 -724.550474279189 -0.000000045618 -724.550474280986 -0.000000001797 -724.550474281090 -0.000000000104 -724.550474281095 -0.000000000005 -724.550474281096 0.000000000000 -724.550474281 17 7.220472951011e+02 -2.366438748648e+03 5.912439407503e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 939524096 MDV= 931811605 LenX= 931811605 LenY= 931803420 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= 3916 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8597643. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.46D-15 2.56D-09 XBig12= 2.08D+02 1.21D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.46D-15 2.56D-09 XBig12= 4.81D+01 1.60D+00. 36 vectors produced by pass 2 Test12= 4.46D-15 2.56D-09 XBig12= 2.95D-01 9.38D-02. 36 vectors produced by pass 3 Test12= 4.46D-15 2.56D-09 XBig12= 3.04D-04 2.77D-03. 25 vectors produced by pass 4 Test12= 4.46D-15 2.56D-09 XBig12= 4.53D-08 2.40D-05. 3 vectors produced by pass 5 Test12= 4.46D-15 2.56D-09 XBig12= 2.35D-12 1.95D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 172 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.758 -1.241 60.223 2.872 -0.499 39.763 176.398 -12.178 115.554 8.881 -3.934 66.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT163.500S Wed Dec 6 17:46:43 2017 -100.68568 -14.07185 -14.00074 -9.97668 -9.97015 -9.96139 -9.93295 -9.16405 -6.98974 -6.97641 -6.97615 -0.95130 -0.81756 -0.76832 -0.70437 -0.62966 -0.57673 -0.55321 -0.50202 -0.43675 -0.41494 -0.40451 -0.38895 -0.38147 -0.35978 -0.26698 -0.25741 -0.25427 -0.22541 -0.22184 -0.07402 -0.01599 0.02013 0.04203 0.08284 0.11035 0.12984 0.13596 0.14146 0.15453 0.18608 0.23019 0.23758 0.25127 0.26813 0.28160 0.31072 0.31425 0.35599 0.36995 0.38483 0.39552 0.40805 0.44731 0.46286 0.50186 0.53041 0.56936 0.59037 0.61089 0.63498 0.70452 0.71869 0.72750 0.77820 0.78614 0.81304 0.89835 0.90536 0.99004 1.04789 1.09151 1.10044 1.17200 1.19323 1.31889 1.43209 5.89905 5.90710 5.92401 8.64387 22.35238 22.44627 22.56440 22.63981 31.42248 31.49235 217.51451 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N C C C C H H H H H -0.098450 -0.391091 -0.070900 0.481149 -0.730355 -0.396698 -0.200385 0.321993 0.275322 0.282685 0.265990 0.260741 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl N N C C C C -0.098450 -0.069099 -0.070900 0.481149 -0.172347 -0.130708 0.060356 0.00000 2.04953424e-01 -6.15266537e-01 1.01809762e+00 9.17582127e+01 -1.24107176e+00 6.02225417e+01 2.87214223e+00 -4.98989954e-01 3.97629616e+01 -16.4107 -0.0021 -0.0010 -0.0008 5.0047 7.7658 64.8586 117.9548 303.3505 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 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 64.6674 117.9457 303.3445 313.2318 558.0883 635.8025 657.4105 658.9533 706.8947 793.5373 833.3730 888.5637 892.6753 994.0228 1088.6801 1111.7861 1120.3905 1231.8418 1241.7573 1264.7066 1346.1378 1364.8902 1426.3846 1456.7660 1558.2958 3067.1421 3155.9848 3229.8302 3244.8444 3583.6509 4.3585 9.0198 3.1822 4.2285 6.0741 2.8410 3.3812 1.3105 4.3131 1.4277 1.4767 1.6790 4.7384 3.7149 1.5260 1.4179 1.8192 1.1579 1.4149 2.7770 3.6859 2.9698 2.8671 1.1718 4.6456 1.0608 1.1079 1.0981 1.1001 1.0822 0.0107 0.0739 0.1725 0.2444 1.1146 0.6767 0.8610 0.3353 1.2698 0.5297 0.6043 0.7810 2.2247 2.1627 1.0657 1.0326 1.3455 1.0352 1.2854 2.6170 3.9353 3.2596 3.4369 1.4652 6.6465 5.8798 6.5014 6.7491 6.8244 8.1885 12.9536 3.9005 5.4083 7.6250 66.2181 47.4231 31.2947 113.4233 10.3076 32.5354 22.1688 3.4714 7.7638 9.2468 36.7934 7.2854 13.6059 16.0578 3.0170 38.1611 41.2547 10.5318 23.1118 5.3329 20.1411 17.9503 3.2792 3.2470 1.2836 46.5119 17 7 7 6 6 6 6 1 1 1 1 1 0.00 0.12 -0.09 -0.14 -0.03 0.20 0.09 0.03 -0.16 0.00 -0.10 0.10 0.00 -0.18 0.14 0.14 -0.06 -0.12 -0.08 0.04 0.05 -0.28 -0.05 0.40 0.03 -0.38 0.04 -0.01 -0.17 0.35 0.28 -0.10 -0.27 -0.17 0.11 0.10 0.30 0.08 0.08 -0.17 -0.07 -0.11 -0.19 0.10 0.20 -0.02 -0.14 -0.27 -0.05 -0.12 -0.17 -0.04 -0.04 -0.09 -0.26 0.07 0.18 -0.23 -0.12 -0.14 -0.18 -0.12 -0.13 -0.13 -0.10 -0.10 0.04 -0.05 -0.11 -0.38 0.15 0.37 0.10 -0.02 -0.03 -0.13 -0.05 0.10 0.01 0.03 -0.08 -0.07 -0.06 0.19 0.00 0.13 -0.11 -0.02 -0.02 0.16 -0.05 0.00 -0.13 -0.19 -0.09 0.10 0.26 0.49 -0.04 -0.15 0.15 -0.52 0.04 -0.01 0.23 -0.04 0.01 -0.32 0.15 -0.06 -0.06 -0.01 0.15 0.08 -0.11 -0.09 -0.07 -0.10 0.20 0.07 -0.03 -0.11 0.09 -0.22 0.09 0.01 0.04 -0.05 -0.03 0.10 0.22 0.11 -0.10 -0.49 -0.05 0.24 -0.15 0.39 -0.39 0.10 0.01 0.17 -0.15 -0.09 -0.08 0.08 0.11 -0.03 0.07 0.15 0.02 -0.03 -0.06 0.03 0.01 -0.12 0.22 -0.30 -0.40 -0.05 0.06 0.15 0.05 -0.02 -0.06 -0.06 0.11 0.34 -0.04 -0.25 -0.30 0.20 -0.28 -0.16 -0.14 0.09 0.29 0.13 -0.07 -0.19 0.01 0.00 -0.01 -0.04 0.02 0.23 0.01 0.04 0.16 0.00 -0.03 -0.11 -0.14 0.00 -0.01 0.06 0.01 -0.08 0.09 -0.02 -0.13 0.25 -0.07 -0.56 -0.22 -0.07 -0.02 -0.11 -0.01 0.02 0.09 0.01 -0.04 0.22 -0.08 -0.59 -0.01 0.02 0.02 -0.03 0.02 -0.06 -0.15 0.02 0.19 0.00 0.06 0.18 0.21 -0.03 0.00 0.02 -0.07 -0.17 -0.01 -0.04 -0.15 -0.16 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