Gaussian 09 GINC-KIMIK2022 CBGUSER 000262393 EM64L-G09RevD.01 7-Mar-2018 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 176.15539999999993 0 1 AuxInfo=1/0/N:11,12,8,7,10,9,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:22S1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s3;s4;s11;s11;s11;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22348.inp" -scrdir="/scratch/" chk=000262393.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 000262393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 11 11 11 12 12 12 9 10 7 9 11 9 10 12 7 19 20 8 21 22 8 10 13 14 15 16 17 18 1.6665 1.2143 1.4191 1.412 1.4872 1.3824 1.4566 1.4887 1.3978 1.0242 1.0099 1.4476 1.0217 1.0218 1.3891 1.4489 1.1026 1.1133 1.1036 1.108 1.1052 1.1051 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 9 9 9 10 7 7 19 8 8 21 3 3 5 6 6 7 1 1 3 2 2 4 3 3 3 13 13 14 4 4 4 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 11 10 12 12 19 20 20 21 22 22 5 8 8 7 10 10 3 4 4 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 121.3529 119.9532 118.6727 123.8302 118.2201 117.946 115.0663 118.9279 113.6871 109.5711 109.4258 106.7294 118.7091 119.2448 121.9492 117.7647 119.6569 122.5601 119.9582 121.7755 118.2595 118.4922 126.9579 114.5345 111.2565 111.3208 110.6349 105.7721 110.7043 106.9704 109.5091 110.8954 110.8713 108.5806 108.5405 108.3783 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|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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 9 9 12 12 9 9 9 10 10 10 19 19 20 20 21 21 22 22 3 3 5 5 6 6 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 5 8 5 8 1 4 1 4 13 14 15 13 14 15 1 3 1 3 2 8 2 8 16 17 18 16 17 18 3 8 3 8 7 10 7 10 6 10 6 10 2 4 2 4 -179.7752 -3.2845 -1.4739 175.0167 -174.2534 4.8113 7.4242 -173.5111 -34.6656 -152.3702 88.8282 143.6809 25.9763 -92.8253 177.0354 -2.0113 -2.2462 178.7071 179.2326 -2.0934 -1.4839 177.19 -178.9143 61.2771 -59.1705 1.7612 -118.0474 121.505 -174.4669 9.142 -34.5393 149.0696 -128.8517 49.6309 114.4482 -67.0692 177.254 -1.1814 -6.3736 175.1909 3.8429 -174.6985 -177.7502 3.7083 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|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-06 112 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4386 LenP2D= 14997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.75D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00502 0.00559 0.01085 0.01139 0.01219 0.01259 0.01421 0.01649 0.01832 0.01931 0.01978 0.04153 0.04357 0.04844 0.07295 0.07392 0.07572 0.07640 0.14319 0.15456 0.15969 0.16000 0.16004 0.16027 0.16033 0.16105 0.16220 0.16381 0.23962 0.24724 0.24980 0.24996 0.25026 0.25445 0.26302 0.30361 0.32335 0.32802 0.33118 0.33138 0.33276 0.33374 0.33780 0.34103 0.35911 0.37238 0.38041 0.38509 0.39900 0.42967 0.43778 0.44067 0.44318 0.46046 0.46182 0.48622 0.51908 0.61044 0.86350 RFO step: Lambda=-1.63738405D-06. 1 2 3 0.00167403 0.00000684 0.00000000 0.00001414 0.00001277 0.00001277 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.25917 2.40284 2.64492 2.68588 2.79404 2.62789 2.76175 2.79798 2.59663 1.93880 1.91653 2.72496 1.94345 1.94566 2.64388 2.71807 2.08824 2.08035 2.08976 2.07833 2.08342 2.08350 2.12576 2.06451 2.09289 2.18721 2.06661 2.02930 1.97403 2.16816 2.12967 1.95077 1.97269 1.90799 2.09238 2.11561 2.07514 2.05089 2.12387 2.10718 2.12996 2.12805 2.02517 2.10031 2.17885 2.00394 1.92375 1.87782 1.93229 1.90637 1.92702 1.89555 1.86485 1.91880 1.92009 1.93728 1.93707 1.88607 3.10519 -0.04784 -0.02960 3.10055 -3.13245 0.00504 0.00223 3.13972 -0.99146 -3.06857 1.14575 2.15680 0.07970 -1.98918 -3.12054 0.02514 0.00798 -3.12952 -3.14089 -0.01256 0.01352 -3.14133 3.13789 1.03408 -1.04100 -0.01560 -2.11941 2.08870 -3.07552 0.07724 -0.09275 3.06002 -2.31691 0.77161 1.80490 -1.38976 -3.13324 0.06088 -0.00298 -3.09204 0.01004 -3.11762 3.09687 -0.03079 -0.00008 0.00014 -0.00023 -0.00028 0.00003 -0.00004 -0.00016 0.00007 -0.00017 0.00004 -0.00016 -0.00005 -0.00015 -0.00011 0.00039 -0.00021 -0.00001 0.00008 0.00003 0.00002 0.00001 0.00001 0.00007 -0.00001 -0.00006 -0.00015 0.00019 -0.00005 -0.00013 -0.00002 0.00013 0.00009 0.00000 -0.00004 -0.00004 -0.00011 0.00014 -0.00002 0.00011 -0.00009 -0.00038 0.00026 0.00013 -0.00009 -0.00005 0.00014 0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00005 -0.00003 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00008 -0.00006 -0.00005 0.00004 0.00005 0.00003 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00007 0.00001 -0.00006 0.00003 0.00003 0.00026 -0.00020 -0.00028 0.00008 -0.00002 -0.00021 0.00007 0.00012 0.00019 -0.00004 -0.00007 -0.00006 -0.00009 0.00021 -0.00013 -0.00010 0.00004 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00033 -0.00037 -0.00020 0.00009 0.00011 -0.00060 -0.00023 -0.00008 0.00044 0.00006 0.00006 0.00011 -0.00007 -0.00004 -0.00007 0.00020 -0.00013 -0.00049 0.00036 0.00013 -0.00001 -0.00020 0.00019 -0.00048 0.00015 0.00019 0.00051 0.00002 -0.00038 -0.00005 -0.00004 -0.00015 0.00009 0.00019 -0.00004 -0.00099 -0.00121 -0.00013 -0.00035 0.00297 0.00103 0.00210 0.00017 0.00566 0.00522 0.00548 0.00650 0.00606 0.00632 -0.00182 0.00013 -0.00126 0.00069 0.00025 -0.00106 -0.00031 -0.00161 0.00013 0.00008 0.00024 0.00064 0.00059 0.00075 0.00015 0.00036 -0.00424 -0.00402 0.00173 0.00175 0.00124 0.00126 0.00021 0.00017 -0.00001 -0.00004 -0.00051 0.00086 -0.00049 0.00088 0.00027 0.00014 -0.00023 -0.00007 0.00012 -0.00003 -0.00018 -0.00002 -0.00037 -0.00010 -0.00017 -0.00002 -0.00015 -0.00007 0.00029 -0.00025 0.00000 0.00000 0.00009 0.00004 0.00001 0.00003 -0.00006 -0.00026 0.00033 -0.00025 0.00048 -0.00024 -0.00077 -0.00038 0.00007 -0.00011 -0.00024 -0.00016 -0.00009 -0.00002 0.00010 -0.00018 0.00031 -0.00005 -0.00006 -0.00017 0.00023 -0.00037 0.00016 0.00021 0.00036 -0.00040 -0.00018 -0.00017 -0.00016 0.00055 -0.00012 -0.00004 0.00011 0.00013 0.00003 -0.00011 0.00260 0.00210 0.00146 0.00097 -0.00310 -0.00159 -0.00194 -0.00043 -0.00482 -0.00458 -0.00490 -0.00594 -0.00570 -0.00602 0.00199 0.00048 0.00119 -0.00032 0.00066 0.00014 0.00144 0.00092 -0.00100 -0.00106 -0.00097 -0.00172 -0.00178 -0.00170 0.00238 0.00287 -0.00513 -0.00464 0.00287 0.00459 0.00335 0.00507 0.00031 -0.00141 -0.00019 -0.00190 -0.00202 -0.00147 -0.00024 0.00030 0.00031 0.00041 -0.00043 -0.00035 0.00020 -0.00005 -0.00039 0.00006 -0.00026 0.00009 -0.00021 -0.00008 -0.00021 -0.00015 0.00050 -0.00038 -0.00010 0.00003 0.00011 0.00002 0.00003 0.00003 -0.00002 0.00007 -0.00005 -0.00044 0.00057 -0.00013 -0.00130 -0.00053 0.00006 0.00034 -0.00018 -0.00009 0.00001 -0.00008 0.00006 -0.00025 0.00051 -0.00017 -0.00055 0.00019 0.00036 -0.00038 -0.00004 0.00040 -0.00012 -0.00025 0.00001 0.00035 -0.00014 0.00017 -0.00018 -0.00008 -0.00004 0.00022 0.00022 -0.00014 0.00161 0.00089 0.00133 0.00061 -0.00012 -0.00055 0.00016 -0.00027 0.00084 0.00064 0.00058 0.00056 0.00037 0.00030 0.00017 0.00060 -0.00006 0.00037 0.00091 -0.00091 0.00113 -0.00068 -0.00087 -0.00098 -0.00073 -0.00108 -0.00119 -0.00094 0.00254 0.00324 -0.00937 -0.00867 0.00460 0.00634 0.00459 0.00634 0.00051 -0.00124 -0.00020 -0.00194 -0.00253 -0.00061 -0.00073 0.00118 3.25948 2.40325 2.64449 2.68553 2.79424 2.62784 2.76136 2.79804 2.59638 1.93889 1.91632 2.72487 1.94324 1.94551 2.64438 2.71769 2.08814 2.08039 2.08987 2.07835 2.08345 2.08352 2.12574 2.06458 2.09284 2.18676 2.06718 2.02917 1.97273 2.16763 2.12972 1.95111 1.97252 1.90790 2.09239 2.11553 2.07520 2.05064 2.12438 2.10701 2.12941 2.12824 2.02553 2.09993 2.17881 2.00434 1.92363 1.87757 1.93229 1.90671 1.92687 1.89572 1.86467 1.91872 1.92005 1.93750 1.93730 1.88592 3.10680 -0.04695 -0.02827 3.10117 -3.13258 0.00448 0.00239 3.13945 -0.99063 -3.06793 1.14632 2.15736 0.08006 -1.98887 -3.12037 0.02575 0.00792 -3.12915 -3.13998 -0.01346 0.01465 3.14117 3.13702 1.03310 -1.04172 -0.01668 -2.12060 2.08776 -3.07299 0.08048 -0.10212 3.05135 -2.31231 0.77796 1.80950 -1.38342 -3.13273 0.05965 -0.00318 -3.09398 0.00751 -3.11823 3.09614 -0.02960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000097 0.008432 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229596e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 11 11 11 12 12 12 9 10 7 9 11 9 10 12 7 19 20 8 21 22 8 10 13 14 15 16 17 18 1.7247 1.2715 1.3996 1.4213 1.4785 1.3906 1.4615 1.4806 1.3741 1.026 1.0142 1.442 1.0284 1.0296 1.3991 1.4383 1.105 1.1009 1.1059 1.0998 1.1025 1.1025 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 9 9 9 10 7 7 19 8 8 21 3 3 5 6 6 7 1 1 3 2 2 4 3 3 3 13 13 14 4 4 4 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 11 10 12 12 19 20 20 21 22 22 5 8 8 7 10 10 3 4 4 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 121.7972 118.2879 119.9137 125.3177 118.4081 116.2703 113.1036 124.2264 122.0209 111.7709 113.0269 109.3195 119.8845 121.2155 118.8968 117.5076 121.6888 120.7328 122.0376 121.9285 116.0334 120.3387 124.839 114.8175 110.2226 107.5914 110.7118 109.2267 110.41 108.6071 106.8478 109.9392 110.013 110.9979 110.9861 108.0637 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 9 9 12 12 9 9 9 10 10 10 19 19 20 20 21 21 22 22 3 3 5 5 6 6 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 5 8 5 8 1 4 1 4 13 14 15 13 14 15 1 3 1 3 2 8 2 8 16 17 18 16 17 18 3 8 3 8 7 10 7 10 6 10 6 10 2 4 2 177.9142 -2.7412 -1.6959 177.6487 -179.4764 0.2886 0.1275 179.8925 -56.8066 -175.8159 65.6464 123.5757 4.5664 -113.9713 -178.794 1.4407 0.4571 -179.3082 -179.9598 -0.7194 0.7747 180.0152 179.7879 59.2482 -59.6448 -0.8936 -121.4332 119.6737 -176.2145 4.4258 -5.3142 175.3261 -132.7491 44.2101 103.4134 -79.6273 -179.5217 3.4884 -0.1708 -177.1607 0.5752 -178.6262 177.4375 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15539999999993 AuxInfo=1/0/N:11,12,8,7,10,9,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:22S1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s3;s4;s11;s11;s11;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.963305 0.000000 2.668564 4.073479 0.000000 2.667334 2.298606 2.398543 0.000000 5.086689 4.816600 2.423540 4.202832 0.000000 5.940076 2.910426 3.733996 3.785637 2.808119 0.000000 3.991423 3.625901 1.419133 2.806742 1.397801 2.428759 0.000000 4.497586 2.385205 2.422773 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74101 1.22741 0.97696 1.00930 1.05920 0.86558 1.79003 1.80925 1.79853 0.21332 0.20963 0.21219 0.57990 0.83281 0.68177 0.30172 0.89467 0.78538 1.13241 0.85927 0.96852 0.83341 1.28788 1.08554 1.04756 0.42419 0.21409 0.38019 1.15917 0.83111 0.82160 0.70809 0.95245 0.96320 1.16825 0.01980 0.09437 0.40872 1.15926 0.83096 0.83050 0.70873 0.97830 0.95958 1.12861 0.06552 0.05242 0.40885 1.15915 0.83121 0.82660 0.76816 0.98963 0.97306 1.16768 0.22303 0.19131 0.50339 1.15935 0.83102 0.83893 0.79807 0.94929 1.15597 0.96898 0.25467 0.45715 0.20899 1.17445 0.81400 0.77446 0.25711 0.80903 0.92047 0.80096 -0.06055 -0.01446 0.18426 1.17414 0.81422 0.73381 0.38800 0.82134 0.89043 0.92951 0.01790 0.00677 0.29007 1.17443 0.81430 0.77778 0.45853 0.93564 0.82704 0.79673 0.03580 0.19606 0.24588 1.17445 0.81390 0.78825 0.18582 0.84342 0.91358 0.77454 0.08934 0.09218 0.16371 1.17424 0.81438 0.73163 0.71116 0.96323 0.76497 0.96133 0.20824 0.08723 0.22155 1.17425 0.81437 0.73302 0.70692 0.88229 0.83932 0.96260 0.14473 0.13324 0.22296 0.51011 0.25223 0.49478 0.22535 0.50916 0.23996 0.50165 0.23133 0.50575 0.23905 0.50589 0.23874 0.47928 0.16763 0.50074 0.18331 0.49957 0.20482 0.50043 0.20441 -3.0348 -3.8430 -0.4502 4.9175 -82.7986 -70.9000 -78.3304 6.9139 2.3269 1.4007 -5.4556 6.4430 -0.9874 6.9139 2.3269 1.4007 -111.3488 -35.2246 4.3422 -10.9495 19.1011 6.3912 -22.9654 11.6780 -9.6424 -4.9992 -1728.1595 -1204.4993 -106.6007 20.5085 40.9738 92.2707 1.3266 38.1424 -12.4140 -441.9061 -289.5437 -228.1573 -1.6271 35.2917 -0.7844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15539999999993 AuxInfo=1/0/N:11,12,8,7,10,9,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:22S1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s3;s4;s11;s11;s11;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.095813 0.000000 2.755962 4.130737 0.000000 2.728579 2.372745 2.385135 0.000000 5.153875 4.788158 2.400740 4.143407 0.000000 6.038723 2.927984 3.730544 3.796214 2.730145 0.000000 4.059350 3.651806 1.399632 2.769782 1.374079 2.429061 0.000000 4.598820 2.403165 2.438463 2.443212 2.388200 1.441986 1.399080 0.000000 1.724679 3.665600 1.421305 1.390618 3.712402 4.314332 2.464845 2.874221 0.000000 4.118532 1.271528 2.860723 1.461457 3.711631 2.515390 2.466378 1.438342 2.533671 0.000000 3.078842 5.609040 1.478542 3.751490 2.787397 4.895548 2.471125 3.771309 2.510413 4.338523 0.000000 3.011490 2.768698 3.747699 1.480629 5.623621 5.011129 4.250142 3.786155 2.466820 2.498721 4.976826 0.000000 3.862150 6.069289 2.129968 4.397142 2.722200 5.028074 2.750371 4.071947 3.256884 4.815492 1.105048 5.665425 0.000000 2.417799 6.048018 2.093294 3.909504 3.866951 5.779152 3.365034 4.529017 2.528282 4.810821 1.100876 4.887716 1.798409 0.000000 3.753322 6.085832 2.136711 4.364028 2.826265 5.128323 2.820162 4.146448 3.204919 4.836788 1.105855 5.601833 1.815591 1.792132 0.000000 4.102460 2.189030 4.469536 2.084646 6.023297 4.886002 4.676220 3.890465 3.351931 2.459862 5.816794 1.099804 6.453133 5.854458 6.404983 0.000000 2.896492 3.534515 4.083857 2.126295 6.080420 5.677271 4.740159 4.428239 2.759558 3.236591 5.163730 1.102499 6.002419 4.953036 5.646457 1.814953 0.000000 2.895930 3.524005 4.093596 2.127254 6.108978 5.675361 4.754727 4.421240 2.763456 3.226287 5.174435 1.102538 5.751911 4.931058 5.948902 1.814858 1.784633 0.000000 6.025000 4.788108 3.281676 4.648474 1.025968 2.224621 2.011733 2.470208 4.473877 3.903083 3.810257 6.101435 3.709418 4.884318 3.791021 6.335787 6.613789 6.658592 0.000000 5.287210 5.710815 2.670011 4.780646 1.014186 3.737054 2.117625 3.334441 4.084175 4.571620 2.480859 6.245705 2.271141 3.574060 2.313148 6.765736 6.611705 6.667807 1.784549 0.000000 6.514231 2.768081 4.401535 4.095495 3.552798 1.028430 3.187475 2.058411 4.809895 2.717645 5.630997 5.137373 5.891176 6.473311 5.771855 4.844917 5.723954 5.927793 3.001798 4.532635 0.000000 6.525290 3.187515 4.283799 4.255718 3.259669 1.029601 3.031162 2.073861 4.826122 2.956306 5.421153 5.389000 5.386994 6.284732 5.787514 5.189366 6.191837 5.916416 2.712607 4.240442 1.678801 0.000000 1.0841622 0.7770165 0.4564802 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4378 LenP2D= 14994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.79D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -925.964081616216 -925.238062436593 0.726019179624 -925.834529361598 -0.596466925006 -926.162077161874 -0.327547800276 -926.171466685660 -0.009389523786 -926.202546485256 -0.031079799596 -926.203890736654 -0.001344251397 -926.204225012851 -0.000334276197 -926.204276264523 -0.000051251672 -926.204280010446 -0.000003745923 -926.204280996365 -0.000000985919 -926.204324831215 -0.000043834850 -926.204324858174 -0.000000026959 -926.204324810855 0.000000047319 -926.204324980719 -0.000000169863 -926.204324988313 -0.000000007595 -926.204324988780 -0.000000000467 -926.204324988814 -0.000000000034 -926.204324988833 -0.000000000019 -926.204324989 19 9.230091722202e+02 -3.833912468638e+03 1.157285500039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19397351e+00 -1.51195937e+00 -1.77118858e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.039196967 -0.004416612 -0.003843510 -0.032324042 0.072253819 0.004924667 -0.014245589 -0.006078128 0.007221320 -0.000425637 0.002696865 0.000805830 0.002730015 0.010623999 -0.005919716 0.005620288 -0.001297482 0.002812096 0.008986682 -0.008253348 0.002872368 -0.007138065 -0.001499828 -0.002163811 -0.013803527 -0.001503292 -0.000536316 0.030761291 -0.063641870 -0.004739683 0.004794685 -0.003958265 0.003583556 -0.002553285 0.006944518 0.000684340 -0.006159199 0.003159931 -0.001682755 -0.007036490 0.007161567 -0.005308251 0.000030940 -0.001138984 -0.000734426 -0.003080929 -0.007546651 -0.000231802 -0.000517920 -0.003335696 0.001445782 -0.000851878 -0.003230345 -0.001817059 0.000181013 0.008857975 0.003509602 0.006556137 -0.009405538 -0.001209810 -0.004223218 0.003275421 -0.007822563 -0.006498240 0.000331942 0.008150141 0.072253819 0.014867670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.217256763458 -926.217308899244 -0.000052135786 -926.217306258253 0.000002640991 -926.217309568169 -0.000003309915 -926.217309589318 -0.000000021150 -926.217309644809 -0.000000055491 -926.217309647795 -0.000000002986 -926.217309647834 -0.000000000039 -926.217309647835 -0.000000000001 -926.217309647842 -0.000000000007 -926.217309648 10 9.227180811912e+02 -3.824970447347e+03 1.152960999851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.035345 -18.733044 -14.083225 -14.061255 -14.038586 -14.002825 -10.019683 -10.014973 -10.002125 -9.949299 -9.937598 -9.916291 -7.637410 -5.661534 -5.653258 -5.648188 -0.960121 -0.934487 -0.882810 -0.847229 -0.820052 -0.722413 -0.697614 -0.650255 -0.637716 -0.587001 -0.568104 -0.542437 -0.488402 -0.475625 -0.464559 -0.458585 -0.441150 -0.413937 -0.409162 -0.406930 -0.380805 -0.361714 -0.358892 -0.347498 -0.330976 -0.326096 -0.316263 -0.240707 -0.227678 -0.214191 -0.206924 -0.183200 -0.180433 -0.059857 -0.049667 0.030878 0.054535 0.055775 0.060720 0.066804 0.094309 0.098125 0.108927 0.131173 0.136339 0.145466 0.155495 0.159784 0.171878 0.181716 0.184285 0.201066 0.210855 0.215902 0.237629 0.243812 0.265346 0.273732 0.284518 0.288974 0.295179 0.301741 0.318647 0.326494 0.352790 0.358488 0.363153 0.369197 0.380035 0.415361 0.432790 0.446249 0.454982 0.466831 0.491276 0.499502 0.517415 0.518806 0.544294 0.556335 0.596463 0.603309 0.626119 0.630818 0.640657 0.671986 0.697455 0.714340 0.756234 0.779759 0.816217 0.819344 0.861531 0.876651 0.889262 0.911097 0.927138 0.933384 0.946857 0.973628 1.003762 1.034841 1.050482 1.060295 1.084672 1.104146 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1.562714 2.422984 2.005570 1.474902 2.385680 2.030047 1.706436 2.395879 2.483771 1.970536 2.215114 2.835260 3.220954 2.330816 2.576480 2.423779 2.529834 2.329783 2.314534 2.166388 2.812737 2.329040 2.538392 2.681045 2.587417 2.662327 2.935179 2.793326 2.975886 3.001595 3.106775 2.845507 2.939847 2.700460 2.881412 2.920414 2.711531 2.683980 2.836865 2.544168 2.598090 2.750234 2.736600 2.951216 2.880835 2.967099 3.605048 3.875853 3.908566 3.977194 5.168204 13.855876 13.921997 13.849140 29.743397 57.401638 57.396710 57.394980 57.399984 57.395291 57.393705 80.072336 80.073276 80.072590 80.070239 105.843286 495.168565 9.227180811912D+02 PT1116.600S Wed Mar 7 14:43:00 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N N N C C C C C C H H H H H H H H H H 0.011324 -0.233065 -0.126756 -0.122744 -0.633216 -0.622424 0.340261 -0.066183 -0.262178 0.160808 -0.637957 -0.613678 0.237660 0.279866 0.250881 0.267021 0.255191 0.255370 0.353092 0.315951 0.295614 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74104 1.22737 0.97751 1.00910 1.06423 0.87053 1.78767 1.80882 1.79951 0.21372 0.20990 0.21216 0.54896 0.82426 0.69176 0.30762 0.90601 0.81825 1.13252 0.85919 0.97139 0.86062 1.26872 1.05301 1.05556 0.43784 0.24289 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N N N C C C C C C H H H H H H H H H H -0.018419 -0.284335 -0.120163 -0.124983 -0.662702 -0.663294 0.374541 -0.031785 -0.246673 0.174419 -0.630633 -0.608445 0.235468 0.277317 0.237862 0.271023 0.253248 0.253825 0.368093 0.336916 0.308524 0.300197 0.00000 -1.37172319e+00 -1.86327144e+00 7.81576490e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4866 -4.7360 0.0199 5.8810 -82.2690 -71.7020 -78.7473 8.0988 -0.8168 0.5271 -4.6963 5.8708 -1.1745 8.0988 -0.8168 0.5271 -129.1814 -46.9620 0.3148 -14.1463 18.3483 4.2105 -26.0879 10.9206 -5.1372 -0.6127 -1754.8875 -1200.1988 -99.7511 24.6997 -14.2972 109.6410 -2.8986 -1.6018 -9.9207 -463.5998 -299.4088 -228.3180 -2.8791 10.3697 3.1340 0 -926.2173096 5.848E-9 1.626E-4 -3.4915491,4.3647944,-0.8732453,6.0212947,-0.6072791,0.391872 C01 [X(C6H10N4O1S1)] -1.3717232 -1.8632714 0.0078158 @ -0.000109555 -0.000179098 0.000016627 -0.000030707 0.000142131 -0.000115360 0.000050463 0.000236352 0.000000650 -0.000017157 0.000044227 -0.000075775 0.000168316 -0.000262776 0.000193134 0.000023166 0.000072018 0.000057809 0.000110373 -0.000538408 -0.000174834 -0.000124893 0.000672185 -0.000086393 -0.000267539 0.000071102 0.000003437 0.000143034 -0.000554766 0.000322708 -0.000019923 -0.000056312 0.000037139 -0.000006502 0.000141722 -0.000003732 0.000006255 0.000008863 -0.000010916 0.000087226 0.000028842 -0.000012486 -0.000040946 -0.000006140 -0.000024336 -0.000035447 0.000008200 0.000004693 0.000008781 -0.000026828 -0.000004084 -0.000000335 -0.000009556 0.000006755 0.000006854 0.000134785 -0.000069771 0.000023919 0.000181091 -0.000036564 -0.000014022 -0.000137583 0.000086360 0.000038638 0.000029951 -0.000115061 176.15539999999993 AuxInfo=1/0/N:11,12,8,7,10,9,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:22S1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s3;s4;s11;s11;s11;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000262393 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.15539999999993 0 1 AuxInfo=1/0/N:11,12,8,7,10,9,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:22S1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s3;s4;s11;s11;s11;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13464.inp" -scrdir="/scratch/" chk=000262393-Freq.chk nprocshared=4 mem=3GB #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 000262393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000641 0.000165 0.106367 0.023149 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.053775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.0741159001 148 340 148 49 49 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15539999999993 AuxInfo=1/0/N:11,12,8,7,10,9,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:22S1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s3;s4;s11;s11;s11;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.095812 0.000000 2.755962 4.130736 0.000000 2.728579 2.372744 2.385135 0.000000 5.153874 4.788157 2.400740 4.143407 0.000000 6.038723 2.927984 3.730543 3.796213 2.730144 0.000000 4.059350 3.651806 1.399632 2.769782 1.374079 2.429060 0.000000 4.598820 2.403164 2.438463 2.443212 2.388200 1.441986 1.399081 0.000000 1.724679 3.665599 1.421305 1.390618 3.712402 4.314332 2.464845 2.874221 0.000000 4.118532 1.271528 2.860722 1.461456 3.711630 2.515390 2.466377 1.438341 2.533670 0.000000 3.078841 5.609039 1.478543 3.751490 2.787396 4.895547 2.471125 3.771309 2.510413 4.338522 0.000000 3.011490 2.768698 3.747699 1.480629 5.623621 5.011129 4.250142 3.786155 2.466820 2.498721 4.976825 0.000000 3.862149 6.069289 2.129969 4.397143 2.722201 5.028074 2.750372 4.071947 3.256885 4.815492 1.105048 5.665425 0.000000 2.417799 6.048017 2.093295 3.909505 3.866951 5.779152 3.365034 4.529018 2.528283 4.810821 1.100876 4.887716 1.798409 0.000000 3.753322 6.085832 2.136711 4.364029 2.826265 5.128323 2.820163 4.146448 3.204919 4.836788 1.105855 5.601833 1.815591 1.792132 0.000000 4.102460 2.189029 4.469535 2.084646 6.023296 4.886001 4.676220 3.890464 3.351930 2.459862 5.816794 1.099805 6.453134 5.854458 6.404983 0.000000 2.896492 3.534514 4.083856 2.126295 6.080419 5.677270 4.740159 4.428238 2.759557 3.236591 5.163730 1.102498 6.002419 4.953036 5.646457 1.814953 0.000000 2.895931 3.524004 4.093595 2.127254 6.108977 5.675360 4.754727 4.421239 2.763456 3.226287 5.174435 1.102538 5.751911 4.931058 5.948902 1.814858 1.784632 0.000000 6.025000 4.788107 3.281675 4.648474 1.025968 2.224621 2.011732 2.470208 4.473877 3.903083 3.810257 6.101435 3.709418 4.884318 3.791021 6.335787 6.613788 6.658592 0.000000 5.287209 5.710814 2.670012 4.780646 1.014186 3.737053 2.117625 3.334442 4.084175 4.571620 2.480859 6.245705 2.271141 3.574061 2.313148 6.765736 6.611705 6.667807 1.784549 0.000000 6.514231 2.768082 4.401534 4.095494 3.552798 1.028430 3.187475 2.058412 4.809895 2.717646 5.630997 5.137374 5.891177 6.473312 5.771856 4.844917 5.723954 5.927793 3.001799 4.532635 0.000000 6.525289 3.187515 4.283798 4.255718 3.259668 1.029601 3.031161 2.073861 4.826122 2.956306 5.421152 5.389000 5.386994 6.284733 5.787514 5.189366 6.191836 5.916416 2.712607 4.240441 1.678801 0.000000 C6H10N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15539999999993 AuxInfo=1/0/N:11,12,8,7,10,9,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:22S1O1NNNNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s3;s4;s11;s11;s11;s12;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0841624 0.7770166 0.4564802 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= 4656 NPrTT= 23286 LenC2= 4378 LenP2D= 14994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.79D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -925.966400318246 -925.154464683990 0.811935634256 -925.845380094038 -0.690915410048 -926.162667383561 -0.317287289523 -926.187402261819 -0.024734878258 -926.214974331985 -0.027572070165 -926.216581721991 -0.001607390006 -926.217186764374 -0.000605042384 -926.217281588108 -0.000094823734 -926.217290426946 -0.000008838838 -926.217292070634 -0.000001643688 -926.217325693107 -0.000033622473 -926.217325606355 0.000000086752 -926.217325786599 -0.000000180244 -926.217325942576 -0.000000155977 -926.217325966027 -0.000000023451 -926.217325967952 -0.000000001926 -926.217325968042 -0.000000000090 -926.217325968060 -0.000000000018 -926.217325968064 -0.000000000004 -926.217325968 20 9.227181626882e+02 -3.824970900561e+03 1.152961296005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.03D-15 1.45D-09 XBig12= 3.89D+02 1.34D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 1.43D+02 2.62D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 8.90D-01 1.23D-01. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 4.71D-04 3.88D-03. 45 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 1.07D-07 3.15D-05. 6 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 9.68D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 1.14D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.203 -2.394 139.673 0.531 -0.024 58.006 320.582 -25.998 300.430 1.115 -0.051 90.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT767S Wed Mar 7 14:46:21 2018 -88.03534 -18.73304 -14.08322 -14.06125 -14.03859 -14.00282 -10.01968 -10.01497 -10.00212 -9.94930 -9.93759 -9.91629 -7.63740 -5.66153 -5.65325 -5.64818 -0.96012 -0.93448 -0.88281 -0.84723 -0.82005 -0.72241 -0.69761 -0.65025 -0.63771 -0.58700 -0.56810 -0.54244 -0.48840 -0.47563 -0.46456 -0.45858 -0.44115 -0.41393 -0.40916 -0.40693 -0.38080 -0.36171 -0.35889 -0.34750 -0.33097 -0.32609 -0.31626 -0.24071 -0.22768 -0.21419 -0.20692 -0.18320 -0.18044 -0.05985 -0.04966 0.03088 0.05453 0.05578 0.06072 0.06681 0.09431 0.09813 0.10893 0.13119 0.13634 0.14547 0.15550 0.15980 0.17188 0.18177 0.18429 0.20110 0.21090 0.21593 0.23766 0.24385 0.26535 0.27376 0.28458 0.28905 0.29527 0.30176 0.31865 0.32650 0.35279 0.35848 0.36315 0.36919 0.38002 0.41537 0.43279 0.44626 0.45499 0.46683 0.49127 0.49948 0.51743 0.51880 0.54429 0.55636 0.59646 0.60331 0.62612 0.63080 0.64064 0.67198 0.69748 0.71434 0.75623 0.77979 0.81625 0.81934 0.86156 0.87665 0.88928 0.91110 0.92714 0.93338 0.94686 0.97367 1.00382 1.03487 1.05049 1.06031 1.08468 1.10415 1.11542 1.15872 1.19986 1.20748 1.27668 1.36573 1.41801 1.43136 1.53702 1.71566 5.14775 5.20083 5.22322 7.43440 22.32256 22.40955 22.54111 22.55926 22.57859 22.70831 31.44474 31.46627 31.48876 31.52157 41.57124 191.67886 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N N N C C C C C C H H H H H H H H H H -0.018474 -0.284386 -0.120268 -0.125192 -0.662717 -0.663292 0.374573 -0.031916 -0.246377 0.174640 -0.630635 -0.608419 0.235454 0.277320 0.237867 0.271018 0.253243 0.253817 0.368109 0.336927 0.308520 0.300190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N N N C C C C C C -0.018474 -0.284386 -0.120268 -0.125192 0.042319 -0.054582 0.374573 -0.031916 -0.246377 0.174640 0.120005 0.169659 0.00000 1.23131256e+00 1.95854883e+00 3.76952727e-02 1.56203398e+02 -2.39375684e+00 1.39672824e+02 5.30518166e-01 -2.38550469e-02 5.80059615e+01 -9.9144 -7.1158 -0.0014 0.0009 0.0011 8.7060 37.4718 62.6865 97.6577 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7983 62.6521 97.6567 160.9512 168.7090 178.3630 191.2315 282.0109 294.6157 304.7036 312.3531 333.0194 367.4553 376.5626 393.1580 405.9644 445.9934 530.2316 598.4907 610.3862 644.5566 671.4825 717.3997 740.5613 801.7641 828.3027 900.3794 1001.9888 1041.5664 1090.9559 1123.2318 1128.7385 1140.8256 1168.0214 1199.0164 1258.0843 1290.8975 1297.8480 1354.9343 1412.6133 1436.7464 1463.6401 1468.9885 1470.9068 1491.4392 1500.1470 1562.1879 1612.5788 1617.5023 1675.2561 2974.6353 3007.1123 3068.5071 3093.1129 3099.3054 3133.4073 3413.0872 3456.2088 3513.9279 3686.9912 1.3732 3.9642 3.9198 1.3030 2.0145 1.4903 1.8498 5.2011 2.4867 3.7056 4.7334 3.2699 2.9635 1.9075 4.2206 3.6726 6.4477 6.2584 6.4833 8.6402 4.4950 3.3699 6.9053 1.2968 1.5765 3.3215 4.4495 3.3224 2.7328 1.9643 1.3088 1.3097 2.3798 1.4765 2.2325 4.3818 6.2538 4.3111 3.7916 1.2865 1.4380 1.2519 1.0437 1.0649 1.1915 1.6126 1.5611 8.7982 2.2172 1.5560 1.0340 1.0324 1.1033 1.0989 1.1016 1.1023 1.0464 1.0527 1.0940 1.0955 0.0011 0.0092 0.0220 0.0199 0.0338 0.0279 0.0399 0.2437 0.1272 0.2027 0.2721 0.2137 0.2358 0.1594 0.3844 0.3566 0.7556 1.0367 1.3682 1.8966 1.1003 0.8952 2.0939 0.4190 0.5971 1.3427 2.1252 1.9653 1.7467 1.3774 0.9729 0.9831 1.8249 1.1869 1.8910 4.0863 6.1401 4.2784 4.1011 1.5125 1.7489 1.5801 1.3270 1.3574 1.5615 2.1382 2.2446 13.4798 3.4178 2.5729 5.3904 5.5006 6.1207 6.1942 6.2347 6.3768 7.1819 7.4087 7.9586 8.7742 1.4219 0.0406 10.8541 20.3995 0.6885 0.0914 0.0602 5.6508 46.0296 17.9361 2.8797 3.7542 29.5397 91.4291 4.9655 13.6992 17.1792 0.8947 5.2594 0.5117 25.8036 1.6219 5.9843 144.4128 164.2668 21.9785 29.5591 4.4096 0.7662 206.7999 0.9588 0.4117 0.2818 9.8438 26.7009 36.5147 5.3102 276.2665 18.9687 48.8402 79.5729 6.4299 18.7209 30.1237 62.1311 186.7585 149.1948 155.0165 415.6420 280.8889 59.7660 18.8544 22.7250 7.7035 14.4305 2.1803 3.6957 98.5809 11.5875 69.0330 16 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