Gaussian 09 GINC-KIMIK2080 CBGUSER 000254950 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.1418 0 1 AuxInfo=1/0/N:14,12,13,10,7,9,8,11,5,3,4,6,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s2s7;s6;s8;s5;s10s11;s11;s7;s7;s1;s8;s9;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1273.inp" -scrdir="/scratch/" chk=000254950.chk nprocshared=4 mem=3GB #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 000254950 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 5 6 17 9 29 30 4 5 7 6 8 12 10 9 15 16 11 18 19 20 13 21 13 14 22 23 24 25 26 27 28 1.4161 1.4084 0.9991 1.4929 1.0152 1.0148 1.4458 1.3907 1.4842 1.4346 1.4057 1.4789 1.4071 1.5413 1.1131 1.1077 1.3895 1.0875 1.114 1.1106 1.3834 1.0845 1.4251 1.4963 1.1013 1.1004 1.0997 1.0884 1.0986 1.0988 1.0976 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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 6 9 9 29 4 4 5 3 3 6 1 1 3 1 1 4 3 3 3 9 9 15 4 4 11 2 2 2 7 7 19 6 6 13 8 8 13 5 5 5 22 22 23 10 10 11 11 11 11 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 6 17 17 29 30 30 5 7 7 6 8 8 3 12 12 4 10 10 9 15 16 15 16 16 11 18 18 7 19 20 19 20 20 13 21 21 13 14 14 22 23 24 23 24 24 11 25 25 26 27 28 27 28 28 108.359 125.8496 125.7878 110.2811 110.7753 106.9683 107.4736 125.0232 127.5029 107.2923 133.4495 119.2583 109.3163 120.2318 130.4514 107.5587 130.5721 121.8691 110.6906 110.0495 111.0234 109.2302 110.4524 105.2475 118.9407 119.4977 121.5616 109.462 107.9527 113.5399 109.3269 109.8479 106.5947 117.375 121.0017 121.6233 120.8607 120.6883 118.451 111.1065 111.8245 112.0613 106.8897 106.8822 107.7935 121.6963 119.7169 118.5868 111.263 111.1809 112.5823 107.4731 107.053 107.0141 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|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 17 17 5 5 17 17 29 29 29 30 30 30 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 8 8 3 3 6 6 1 1 1 3 3 3 1 1 4 4 3 3 3 15 15 15 16 16 16 4 4 18 18 6 6 21 21 8 8 14 14 8 8 8 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 3 12 3 12 4 10 4 10 7 19 20 7 19 20 6 8 6 8 1 12 1 12 9 15 16 9 15 16 1 10 1 10 11 18 11 18 22 23 24 22 23 24 13 21 13 21 2 19 20 2 19 20 2 19 20 13 14 13 14 11 25 11 25 10 25 10 25 26 27 28 26 27 28 0.0474 179.8294 -179.2853 0.4967 0.0251 179.9208 179.3584 -0.7459 -179.2144 -60.3019 57.6427 62.559 -178.5285 -60.5839 0.1138 -179.9025 179.9212 -0.0952 -0.0998 -179.8523 -179.9009 0.3466 -79.2192 41.6193 157.7348 100.5492 -138.6123 -22.4968 -0.085 -179.9917 179.9286 0.0219 -179.9993 -0.1052 -0.0172 179.8769 177.2021 -63.4543 57.7094 -3.0682 116.2754 -122.5609 -179.8853 0.1443 -0.0024 -179.9728 176.0029 57.9447 -58.6944 54.6794 -63.3788 179.9821 -60.6208 -178.679 64.6819 -0.0059 179.9517 -179.8976 0.06 -0.0214 -179.9757 179.9488 -0.0055 0.0262 179.9811 -179.9323 0.0226 120.7603 -119.4827 0.5848 -59.2811 60.4759 -179.4565 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|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-06 168 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6330 LenP2D= 21391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.86D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00230 0.00279 0.00815 0.00973 0.01424 0.01514 0.01520 0.01588 0.01730 0.01763 0.01863 0.01944 0.02035 0.02123 0.02135 0.02169 0.02812 0.03720 0.04112 0.04243 0.05494 0.05584 0.07164 0.07182 0.07200 0.07433 0.08996 0.09608 0.12583 0.12823 0.14147 0.15922 0.15999 0.15999 0.16000 0.16000 0.16001 0.16018 0.16048 0.16058 0.16100 0.16637 0.21184 0.22379 0.22706 0.23726 0.23986 0.24548 0.24940 0.24994 0.25038 0.25058 0.28183 0.31065 0.32245 0.32432 0.32581 0.32847 0.33375 0.33560 0.33666 0.33745 0.33824 0.33894 0.34259 0.34306 0.35016 0.35091 0.35455 0.35718 0.36575 0.37359 0.40920 0.41440 0.42027 0.42616 0.43855 0.44958 0.45803 0.46157 0.46578 0.49080 0.50781 RFO step: Lambda=-5.19096736D-08. 1 2 3 0.00087520 0.00000106 0.00000000 0.00000105 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.66597 2.64500 1.92299 2.79039 1.93552 1.93747 2.74988 2.64761 2.85100 2.71584 2.68516 2.83958 2.66652 2.93467 2.09083 2.09604 2.66724 2.07309 2.08959 2.11167 2.66273 2.07146 2.70661 2.87437 2.08276 2.09325 2.09357 2.07355 2.09187 2.09193 2.08621 1.91413 2.17721 2.19180 2.00180 1.98933 1.95273 1.86564 2.19207 2.22510 1.87835 2.32833 2.07647 1.89958 2.10275 2.28085 1.86707 2.28690 2.12920 1.97194 1.93253 1.92980 1.87309 1.89589 1.85597 2.09429 2.09778 2.09111 1.92910 1.88804 1.99551 1.89760 1.88981 1.86066 2.05202 2.12434 2.10682 2.08388 2.11266 2.08664 1.92478 1.95347 1.95497 1.87686 1.87448 1.87559 2.13051 2.08043 2.07225 1.94588 1.94577 1.94438 1.86801 1.87831 1.87772 0.00085 -3.13989 -3.12998 0.01246 0.00042 -3.13546 3.13114 -0.00474 -2.91114 -0.83542 1.23449 1.08901 -3.11846 -1.04855 0.00200 3.13473 3.11555 -0.03490 -0.00175 3.13888 -3.11461 0.02601 -1.38047 0.72115 2.77363 1.72731 -2.45425 -0.40178 -0.00148 3.13503 -3.13572 0.00079 -3.13324 0.00374 -0.00130 3.13568 -3.08355 -0.99490 1.11300 0.05911 2.14776 -2.02753 3.13621 -0.00461 0.00106 -3.13976 3.07613 1.00622 -1.00883 0.94089 -1.12902 3.13912 -1.05904 -3.12895 1.13919 -0.00004 3.14028 -3.13704 0.00328 -0.00246 3.14079 3.13837 -0.00157 0.00199 -3.14125 -3.13835 0.00160 2.10628 -2.09034 0.00756 -1.03659 1.04998 -3.13531 0.00000 0.00002 -0.00002 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0.00011 -0.00006 -0.00012 0.00023 0.00017 0.00015 0.00017 -0.00015 -0.00013 -0.00228 -0.00246 -0.00228 -0.00213 -0.00230 -0.00212 0.00014 -0.00006 -0.00010 -0.00031 -0.00005 0.00002 0.00019 0.00027 0.00019 0.00011 0.00029 -0.00010 -0.00018 0.00000 -0.00018 -0.00019 -0.00001 -0.00002 0.00024 0.00025 0.00002 0.00003 0.00153 0.00157 0.00150 0.00145 0.00148 0.00141 -0.00001 -0.00005 0.00002 -0.00003 -0.00031 -0.00019 -0.00029 -0.00034 -0.00021 -0.00032 -0.00038 -0.00025 -0.00035 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00010 -0.00012 -0.00010 -0.00011 -0.00013 -0.00011 0.00005 0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00007 -0.00001 -0.00004 0.00003 0.00003 0.00001 -0.00002 0.00005 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00008 -0.00003 0.00006 0.00011 0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 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0.00237 0.00237 0.00233 0.00235 0.00234 0.00231 -0.00012 -0.00011 -0.00001 0.00000 0.00020 0.00008 0.00008 0.00017 0.00005 0.00005 0.00022 0.00009 0.00009 0.00000 0.00002 -0.00008 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00025 -0.00025 -0.00024 -0.00023 -0.00023 -0.00022 2.66593 2.64504 1.92296 2.79037 1.93551 1.93747 2.74985 2.64761 2.85089 2.71601 2.68502 2.83964 2.66637 2.93471 2.09085 2.09606 2.66740 2.07307 2.08964 2.11167 2.66290 2.07143 2.70637 2.87444 2.08274 2.09321 2.09354 2.07353 2.09185 2.09190 2.08617 1.91413 2.17718 2.19181 2.00193 1.98929 1.95273 1.86564 2.19213 2.22503 1.87834 2.32832 2.07649 1.89963 2.10271 2.28085 1.86703 2.28702 2.12912 1.97195 1.93264 1.92984 1.87293 1.89585 1.85602 2.09431 2.09786 2.09100 1.92891 1.88827 1.99554 1.89753 1.88977 1.86070 2.05208 2.12453 2.10658 2.08385 2.11245 2.08688 1.92480 1.95333 1.95497 1.87692 1.87450 1.87564 2.13052 2.08019 2.07247 1.94587 1.94576 1.94432 1.86801 1.87834 1.87776 0.00087 -3.13989 -3.12963 0.01280 0.00041 -3.13537 3.13079 -0.00499 -2.91427 -0.83860 1.23155 1.08580 -3.12172 -1.05157 0.00200 3.13465 3.11540 -0.03514 -0.00176 3.13888 -3.11446 0.02618 -1.38008 0.72142 2.77404 1.72752 -2.45417 -0.40155 -0.00148 3.13494 -3.13565 0.00078 -3.13313 0.00393 -0.00128 3.13578 -3.08118 -0.99253 1.11534 0.06145 2.15010 -2.02522 3.13609 -0.00473 0.00105 -3.13976 3.07633 1.00630 -1.00875 0.94106 -1.12897 3.13917 -1.05882 -3.12885 1.13928 -0.00004 3.14030 -3.13711 0.00323 -0.00244 3.14081 3.13839 -0.00156 0.00197 -3.14127 -3.13839 0.00156 2.10604 -2.09058 0.00732 -1.03681 1.04975 -3.13553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.004543 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.216351e-07 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 5 6 17 9 29 30 4 5 7 6 8 12 10 9 15 16 11 18 19 20 13 21 13 14 22 23 24 25 26 27 28 1.4108 1.3997 1.0176 1.4766 1.0242 1.0253 1.4552 1.4011 1.5087 1.4372 1.4209 1.5026 1.4111 1.553 1.1064 1.1092 1.4114 1.097 1.1058 1.1174 1.4091 1.0962 1.4323 1.5211 1.1022 1.1077 1.1079 1.0973 1.107 1.107 1.104 -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 = 0.0001|-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 = 0.0 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 6 9 9 29 4 4 5 3 3 6 1 1 3 1 1 4 3 3 3 9 9 15 4 4 11 2 2 2 7 7 19 6 6 13 8 8 13 5 5 5 22 22 23 10 10 11 11 11 11 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 6 17 17 29 30 30 5 7 7 6 8 8 3 12 12 4 10 10 9 15 16 15 16 16 11 18 18 7 19 20 19 20 20 13 21 21 13 14 14 22 23 24 23 24 24 11 25 25 26 27 28 27 28 28 109.6713 124.7448 125.5807 114.6947 113.9801 111.8834 106.8931 125.5962 127.4886 107.6217 133.4034 118.9731 108.8382 120.4785 130.6833 106.9755 131.0296 121.9941 112.9841 110.7259 110.5696 107.3199 108.6268 106.3392 119.9937 120.1942 119.8116 110.5296 108.1765 114.3341 108.7243 108.2782 106.6079 117.5722 121.7158 120.712 119.3975 121.0467 119.5558 110.282 111.9257 112.0114 107.5359 107.3997 107.4634 122.0692 119.1997 118.731 111.4906 111.4845 111.4048 107.0289 107.6194 107.5853 -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|-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|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 17 17 5 5 17 17 29 29 29 30 30 30 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 8 8 3 3 6 6 1 1 1 3 3 3 1 1 4 4 3 3 3 15 15 15 16 16 16 4 4 18 18 6 6 21 21 8 8 14 14 8 8 8 13 13 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 3 12 3 12 4 10 4 10 7 19 20 7 19 20 6 8 6 8 1 12 1 12 9 15 16 9 15 16 1 10 1 10 11 18 11 18 22 23 24 22 23 24 13 21 13 21 2 19 20 2 19 20 2 19 20 13 14 13 14 11 25 11 25 10 25 10 25 26 27 28 26 27 0.0489 -179.9024 -179.3347 0.714 0.0241 -179.6486 179.4013 -0.2714 -166.796 -47.8662 70.7309 62.3957 -178.6745 -60.0775 0.1143 179.6069 178.508 -1.9994 -0.1002 179.8444 -178.4541 1.4905 -79.0951 41.319 158.9171 98.9678 -140.6181 -23.02 -0.0849 179.6239 -179.6635 0.0453 -179.5215 0.2143 -0.0743 179.6615 -176.6744 -57.0033 63.7704 3.3865 123.0575 -116.1687 179.6916 -0.2642 0.0607 -179.8951 176.2491 57.6522 -57.8017 53.9091 -64.6878 179.8583 -60.6785 -179.2753 65.2708 -0.0021 179.925 -179.7389 0.1882 -0.141 179.9538 179.8153 -0.09 0.114 -179.9804 -179.8142 0.0914 120.681 -119.7675 0.433 -59.392 60.1594 -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|-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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:14,12,13,10,7,9,8,11,5,3,4,6,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s2s7;s6;s8;s5;s10s11;s11;s7;s7;s1;s8;s9;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.958810 0.000000 2.289608 3.791878 0.000000 2.293670 4.631832 1.445802 0.000000 1.416085 4.801343 1.390729 2.287351 0.000000 1.408393 5.888130 2.319843 1.434650 2.290245 0.000000 3.735228 2.477470 1.484197 2.599275 2.578806 3.755511 0.000000 3.617363 4.822926 2.619460 1.405672 3.676689 2.450591 3.270112 0.000000 4.546877 1.492947 2.488969 3.318647 3.485258 4.481040 1.541302 3.729172 0.000000 2.557631 7.042765 3.664862 2.483928 3.673222 1.407120 5.033316 2.864771 5.655388 0.000000 4.165870 6.144742 3.817366 2.407674 4.629109 2.779462 4.641354 1.389492 5.041680 2.452869 0.000000 2.510280 5.175176 2.605819 3.745038 1.478935 3.690276 3.254271 5.110990 4.066183 5.016478 6.106884 0.000000 3.746925 7.126517 4.216586 2.800722 4.619852 2.384125 5.362568 2.448079 5.860317 1.383429 1.425108 6.059869 0.000000 5.661705 6.822788 5.119389 3.789826 6.062068 4.274863 5.694172 2.508361 5.935972 3.797468 1.496315 7.531449 2.510314 0.000000 4.363190 2.676012 2.138825 2.812508 3.376274 4.121462 1.113096 3.078568 2.178239 5.254505 4.441148 4.166969 5.355907 5.301130 0.000000 4.103548 2.740380 2.146978 3.476823 2.760776 4.437040 1.107723 4.293833 2.189942 5.789237 5.643759 2.923668 6.266480 6.734331 1.764813 0.000000 0.999131 6.852713 3.249891 3.260025 2.158890 2.151190 4.655307 4.530195 5.441675 2.919346 4.913288 2.785480 4.255166 6.401734 5.318064 4.906450 0.000000 4.453112 4.185138 2.937264 2.159642 4.216172 3.437141 3.064128 1.087524 3.362159 3.952276 2.166856 5.541872 3.443416 2.746103 2.618004 4.116974 5.416119 0.000000 4.632472 2.120141 2.722082 3.043965 3.853594 4.256009 2.180129 3.112911 1.113950 5.234140 4.314189 4.722756 5.231519 5.074503 2.530281 3.104841 5.560156 2.691676 0.000000 4.391366 2.187865 2.734768 3.675712 3.328747 4.568773 2.184360 4.330314 1.110603 5.778164 5.555939 3.668548 6.170204 6.570040 3.100454 2.560519 5.168834 4.177178 1.783532 0.000000 2.885161 7.989139 4.491965 3.468385 4.211323 2.174458 5.927227 3.949304 6.563878 1.084540 3.443452 5.389028 2.159515 4.669492 6.223682 6.593087 2.870000 5.036800 6.194110 6.571208 0.000000 3.429892 4.478527 2.778567 4.143639 2.138512 4.424894 2.880205 5.397691 3.606718 5.811344 6.551107 1.101327 6.717120 7.893422 3.818460 2.257484 3.843889 5.620894 4.464622 3.226051 6.305666 0.000000 2.861570 6.024768 3.302498 4.325920 2.146645 4.109763 3.972265 5.689752 4.997224 5.344759 6.608685 1.100376 6.456010 8.046180 4.725660 3.515748 2.909956 6.167377 5.665238 4.705561 5.599986 1.768592 0.000000 2.826553 5.681223 3.335856 4.341601 2.149059 4.094757 4.031406 5.712024 4.530019 5.319935 6.617353 1.099740 6.444828 8.060878 5.037114 3.774613 2.851263 6.204356 5.130692 3.885758 5.558865 1.767995 1.777598 0.000000 4.676014 8.138330 5.304024 3.888611 5.654426 3.379667 6.440732 3.418264 6.895014 2.142761 2.167953 7.069784 1.088432 2.683007 6.392722 7.351448 5.050356 4.325121 6.204652 7.198288 2.491736 7.770010 7.422493 7.405930 0.000000 6.156609 7.356329 5.778006 4.433398 6.650365 4.771229 6.397400 3.241547 6.439899 4.131769 2.153658 8.116399 2.816260 1.098623 6.116624 7.471487 6.832874 3.516105 5.481807 6.969991 4.885591 8.515280 8.698156 8.527433 2.720364 0.000000 6.154523 7.665339 5.769227 4.426862 6.644659 4.769612 6.385872 3.233518 6.806704 4.135856 2.152794 8.109590 2.823305 1.098828 5.899551 7.366197 6.830308 3.503097 6.019309 7.478419 4.892132 8.517033 8.503662 8.698556 2.734253 1.771817 0.000000 6.146701 6.287752 5.188582 4.034373 6.309591 4.829642 5.473556 2.633240 5.608264 4.617558 2.169113 7.734858 3.446688 1.097602 4.944905 6.519856 6.980388 2.409491 4.724925 6.367881 5.574386 7.947934 8.299087 8.323247 3.758752 1.766054 1.765777 0.000000 6.609910 1.015226 4.548743 5.285048 5.514215 6.505831 3.368716 5.385926 2.076131 7.596280 6.629170 5.870246 7.625447 7.210625 3.616023 3.676229 7.482028 4.730035 2.412085 2.478409 8.533619 5.186676 6.791455 6.236031 8.596787 7.620853 8.123420 6.638994 0.000000 6.206778 1.014830 4.096587 5.158489 4.919792 6.337527 2.709497 5.532624 2.081728 7.587155 6.895485 5.014080 7.801810 7.663247 3.000821 2.543562 7.042327 4.961445 2.976110 2.502358 8.486131 4.154798 5.789555 5.532828 8.846384 8.248611 8.459952 7.160850 1.631541 0.000000 0.9104720 0.5072172 0.3379129 -9.89805 -9.89053 -9.88906 -9.88612 -9.88421 -9.88175 -9.88156 -9.87962 -9.87203 -0.88250 -0.79573 -0.76084 -0.72336 -0.69292 -0.67064 -0.65728 -0.62152 -0.59500 -0.55295 -0.52726 -0.51840 -0.48603 -0.47208 -0.43087 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2.774364 3.735079 3.365210 4.627520 2.179197 4.409529 1.117450 5.847310 5.662382 3.698892 6.260752 6.692959 3.077091 2.528782 5.209610 4.270111 1.782622 0.000000 2.908761 8.079459 4.527338 3.490560 4.238038 2.195212 5.987730 3.969574 6.668623 1.096169 3.478264 5.428215 2.182824 4.734895 6.301679 6.649226 2.893295 5.066567 6.309129 6.653409 0.000000 3.437733 4.545769 2.798839 4.167367 2.149614 4.443805 2.911099 5.439696 3.688945 5.832696 6.619827 1.102151 6.764554 7.981944 3.833073 2.262768 3.845573 5.684645 4.534154 3.310401 6.339918 0.000000 2.846031 6.143597 3.373765 4.374499 2.174392 4.117663 4.093410 5.760892 5.111800 5.339810 6.690737 1.107701 6.494091 8.156464 4.872187 3.651936 2.843513 6.275210 5.760133 4.771900 5.586358 1.782536 0.000000 2.892105 5.634347 3.340934 4.362663 2.175580 4.142517 4.013222 5.743631 4.503561 5.378366 6.690986 1.107867 6.517399 8.151145 5.032618 3.742597 2.929331 6.242200 5.101459 3.822228 5.644642 1.781116 1.786314 0.000000 4.700501 8.250525 5.347884 3.922032 5.692337 3.409561 6.509485 3.440997 7.013934 2.167494 2.183198 7.126517 1.097276 2.733955 6.475773 7.417823 5.082612 4.347233 6.341137 7.300059 2.504256 7.821120 7.453481 7.484076 0.000000 6.228045 7.487006 5.857003 4.507170 6.735715 4.850852 6.483675 3.292538 6.574202 4.211199 2.184645 8.225861 2.870460 1.106971 6.196632 7.559060 6.921102 3.540923 5.633129 7.103483 4.963906 8.625724 8.808960 8.627531 2.783913 0.000000 6.223637 7.801904 5.848248 4.502744 6.727913 4.849243 6.481244 3.287279 6.945250 4.213176 2.184592 8.216957 2.875550 1.107001 6.001746 7.464109 6.915278 3.530635 6.174609 7.608798 4.966826 8.602723 8.624729 8.807255 2.794134 1.780049 0.000000 6.178316 6.392182 5.229869 4.075546 6.357229 4.874649 5.525060 2.658100 5.707068 4.664906 2.181292 7.807650 3.476936 1.103976 4.992107 6.573485 7.030895 2.404864 4.842960 6.464288 5.626611 8.010761 8.397290 8.376630 3.808324 1.784368 1.784005 0.000000 6.720309 1.024235 4.640186 5.363472 5.643163 6.605795 3.407992 5.436919 2.119705 7.691338 6.693794 6.035019 7.704361 7.254220 3.559995 3.728269 7.614826 4.762077 2.391237 2.621142 8.653786 5.393785 7.010712 6.325381 8.685132 7.675320 8.170135 6.639065 0.000000 6.297422 1.025266 4.191676 5.268128 5.018032 6.448110 2.770103 5.652815 2.112375 7.704290 7.035953 5.111703 7.932366 7.808895 3.018537 2.585156 7.141106 5.090227 2.993120 2.550061 8.618242 4.268510 5.964864 5.537364 8.989524 8.400385 8.614537 7.276618 1.697947 0.000000 0.8949472 0.4932620 0.3295491 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= 168 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6309 LenP2D= 21282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.35D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.296798426301 -575.372302171933 -0.075503745632 -575.547463422262 -0.175161250329 -575.171816024930 0.375647397333 -575.562157686290 -0.390341661361 -575.603280420098 -0.041122733808 -575.603473988275 -0.000193568176 -575.603501366887 -0.000027378612 -575.603506675256 -0.000005308370 -575.603621330487 -0.000114655230 -575.603621605335 -0.000000274848 -575.603621574481 0.000000030854 -575.603621751041 -0.000000176560 -575.603621759151 -0.000000008110 -575.603621759336 -0.000000000185 -575.603621759416 -0.000000000080 -575.603621759409 0.000000000007 -575.603621759 17 5.730948354737e+02 -3.052517220574e+03 1.046537677773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.70098696e-01 1.08437656e+00 -4.90063132e-01 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000624449 -0.028093725 0.004152905 0.009750008 0.004711615 -0.004283964 0.006579548 0.005865034 0.003049415 -0.004706186 0.013350661 -0.001769058 0.010509379 0.003470677 -0.002422013 -0.004444897 0.006224880 -0.000786860 -0.002798226 -0.006186727 0.004472633 -0.008562123 0.000384806 0.001345555 -0.000327717 -0.012541683 0.003870715 -0.011994298 0.012909937 -0.000067075 0.009971854 -0.002081029 -0.001119772 -0.011140486 0.002813391 0.001826062 0.006399736 -0.011213587 0.000767991 0.005407357 -0.008728787 0.000695299 -0.002086122 -0.000223659 -0.004829137 -0.002006158 -0.000227931 -0.001980040 0.001641696 0.016373953 -0.002730696 -0.000302265 -0.006356570 0.001120355 -0.003813680 0.002443123 0.002801042 -0.000537242 0.003908819 -0.000783873 0.004266771 0.006662054 -0.001624024 -0.000085133 -0.001094682 0.000164404 -0.000287205 0.004322190 0.002992881 -0.000885313 0.003277099 -0.003947220 0.005703760 -0.000085320 -0.000852278 0.003830235 -0.001080094 -0.004088337 0.004789359 -0.000123460 0.003016744 -0.003255632 -0.002841554 0.000860087 -0.000646830 -0.011667893 -0.009724963 -0.010345742 0.005828462 0.009873223 0.028093725 0.006383000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.609177974563 -575.609209886124 -0.000031911562 -575.609313591017 -0.000103704893 -575.609313249762 0.000000341255 -575.609314072484 -0.000000822722 -575.609314129410 -0.000000056926 -575.609314158489 -0.000000029080 -575.609314159405 -0.000000000916 -575.609314159479 -0.000000000074 -575.609314159491 -0.000000000011 -575.609314159505 -0.000000000014 -575.609314160 11 5.726002835026e+02 -3.036313952457e+03 1.038762754380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V V V V V V V V V V V V V V V V V V V V -14.028460 -13.963507 -9.930098 -9.922746 -9.909790 -9.901523 -9.894282 -9.894098 -9.887744 -9.886082 -9.885763 -9.885548 -9.884075 -9.877527 -0.884520 -0.788195 -0.753990 -0.716957 -0.688884 -0.664892 -0.652221 -0.617396 -0.595598 -0.550516 -0.527560 -0.514616 -0.485306 -0.468802 -0.433953 -0.420356 -0.402169 -0.400162 -0.385570 -0.382674 -0.371838 -0.363705 -0.357755 -0.352126 -0.342421 -0.334492 -0.324892 -0.316190 -0.314017 -0.299800 -0.287199 -0.274828 -0.268591 -0.228574 -0.179250 -0.167219 -0.163151 -0.029957 0.002566 0.036256 0.058830 0.069942 0.084270 0.103060 0.110955 0.116708 0.124686 0.132014 0.139092 0.143956 0.144881 0.149887 0.155710 0.168363 0.170989 0.179598 0.187035 0.190419 0.191714 0.196798 0.203335 0.209483 0.222827 0.228533 0.233402 0.253650 0.258477 0.264836 0.267091 0.281765 0.292898 0.300455 0.304946 0.308539 0.322450 0.328942 0.343120 0.351039 0.364809 0.374108 0.378731 0.386547 0.388045 0.392072 0.403929 0.414562 0.423710 0.425849 0.437099 0.443873 0.454554 0.477596 0.482950 0.487621 0.499427 0.510258 0.524129 0.532911 0.541808 0.565356 0.575787 0.604636 0.610080 0.622283 0.637174 0.665874 0.676067 0.699839 0.736174 0.764711 0.778549 0.820728 0.842463 0.867763 0.879442 0.902319 0.929654 0.951984 0.959067 0.977955 0.981815 0.989284 0.996608 1.044704 1.053530 1.062888 1.070715 1.080978 1.094233 1.110994 1.121216 1.129571 1.158972 1.185103 1.204535 1.216737 1.252275 1.291082 1.313012 1.344350 1.361942 1.439934 1.463013 1.484181 22.332509 22.510625 22.575433 22.584157 22.608823 22.636978 22.648601 22.677440 22.689967 22.734132 22.780016 22.828111 31.472137 31.521983 22.045074 22.050207 15.956269 15.953811 15.960117 15.955987 15.955271 15.956552 15.952360 15.956730 15.955692 15.954159 15.954187 15.956189 1.809039 1.769928 1.526053 1.597955 1.510294 1.528166 1.544029 1.491610 1.589219 1.461945 1.544750 1.526636 1.415317 1.297973 1.216246 1.364767 1.246187 1.242240 1.017508 1.194873 1.330755 1.255251 0.936454 1.218032 1.088420 1.325467 1.353005 1.367725 1.215811 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15912 0.83115 0.82285 0.74081 0.97649 0.99030 1.15731 0.14269 0.17573 0.46178 1.15930 0.83123 0.83155 0.76357 0.98354 0.99878 1.09483 0.24553 0.26906 0.39289 1.17427 0.81394 0.73837 0.42775 0.88856 0.88986 0.83973 -0.11861 -0.08323 0.22413 1.17430 0.81381 0.74918 0.46029 0.90771 0.90981 0.80964 -0.07444 -0.10765 0.21529 1.17438 0.81403 0.75303 0.36635 0.82016 0.90694 0.83128 -0.07465 0.01688 0.22502 1.17430 0.81396 0.75834 0.30348 0.90642 0.85654 0.83802 -0.08396 0.02256 0.19641 1.17426 0.81415 0.72118 0.67091 0.89488 0.90077 0.88204 0.18507 0.15036 0.13319 1.17435 0.81394 0.74548 0.57886 0.91310 0.92387 0.78542 0.18398 0.23970 0.26313 1.17438 0.81427 0.73290 0.61804 0.86739 0.85320 0.88735 0.16496 0.14308 0.14679 1.17433 0.81415 0.74433 0.52864 0.90266 0.93019 0.79975 0.05296 0.15204 0.26193 1.17440 0.81405 0.75375 0.38926 0.90575 0.89154 0.77959 -0.19333 -0.17353 0.19844 1.17416 0.81433 0.72117 0.71248 0.89717 0.91788 0.92602 0.19283 0.23287 0.21576 1.17438 0.81410 0.74862 0.55669 0.92365 0.90107 0.78615 0.17613 0.01640 0.25628 1.17420 0.81431 0.72271 0.73525 0.91541 0.89117 0.92090 0.22662 0.19930 0.23103 0.51069 0.25434 0.51481 0.29747 0.49539 0.20900 0.51648 0.24198 0.51682 0.25552 0.51456 0.29313 0.51578 0.26130 0.50950 0.24749 0.50776 0.25964 0.50768 0.25581 0.51643 0.26081 0.50900 0.26781 0.50892 0.26669 0.51195 0.26487 0.50325 0.22169 0.50368 0.23810 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 23 24 25 26 27 28 29 30 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.458214 -0.570282 0.205226 0.142055 0.166589 0.213939 -0.526806 -0.621827 -0.402373 -0.360972 0.460088 -0.804669 -0.353466 -0.830906 0.234963 0.187718 0.295608 0.241535 0.227670 0.192313 0.222914 0.243010 0.232591 0.236506 0.222757 0.223187 0.224395 0.223174 0.275063 0.258216 0.00000 -6.70129694e-01 9.41130640e-01 -4.46983884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7033 2.3921 -1.1361 3.1487 -71.9081 -72.6188 -88.1859 -1.4114 1.5960 1.7645 5.6628 4.9522 -10.6150 -1.4114 1.5960 1.7645 -14.4152 53.1469 0.0640 8.1279 -5.6666 -10.3922 -0.9267 -1.9927 -16.4849 -14.9070 -2507.0595 -1413.2171 -191.1039 111.9324 16.7073 30.5516 12.8220 19.2375 -14.6469 -679.5265 -509.8166 -280.6845 30.3726 45.5880 14.9267 0 -575.6093142 3.97E-9 2.896E-5 4.2101737,3.6818268,-7.8920004,-1.0493261,1.1865855,1.3118446 C01 [X(C12H16N2)] -0.6701297 0.9411306 -0.4469839 @ -0.000025040 0.000036411 -0.000003609 -0.000011194 0.000012262 -0.000038575 -0.000007340 -0.000011614 0.000005794 0.000001096 -0.000072760 0.000003650 0.000007441 -0.000018393 -0.000001445 0.000076550 0.000046312 -0.000021034 0.000022939 0.000058301 0.000002310 -0.000077422 0.000017795 0.000014205 -0.000024170 -0.000036568 0.000003716 -0.000081546 0.000041720 0.000004982 0.000091212 0.000087218 -0.000024840 -0.000015506 0.000013476 -0.000001338 0.000006860 -0.000116443 0.000018461 -0.000008859 -0.000032595 0.000007289 -0.000008982 -0.000013379 0.000000706 -0.000006601 -0.000007787 -0.000002803 -0.000000466 -0.000018354 0.000009309 0.000009605 0.000007383 -0.000005861 0.000025369 0.000008539 0.000001232 0.000008324 -0.000000078 -0.000002550 0.000011613 -0.000017799 0.000001121 0.000004028 0.000008404 -0.000002180 0.000005360 -0.000009147 -0.000005099 0.000000864 -0.000007854 0.000008489 -0.000009071 0.000019669 0.000000437 -0.000004033 -0.000001649 0.000009057 -0.000005589 -0.000002511 -0.000006657 0.000007899 0.000009933 -0.000001829 -0.000012389 0.000009289 0.000015465 0.000019048 -0.000009781 0.000011594 172.1418 AuxInfo=1/0/N:14,12,13,10,7,9,8,11,5,3,4,6,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s2s7;s6;s8;s5;s10s11;s11;s7;s7;s1;s8;s9;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000254950 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:14,12,13,10,7,9,8,11,5,3,4,6,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s2s7;s6;s8;s5;s10s11;s11;s7;s7;s1;s8;s9;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1961.inp" -scrdir="/scratch/" chk=000254950-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 000254950 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000122 0.000032 0.073305 0.015229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.235848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.3415733697 172 400 172 51 51 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 30 30 30 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 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:14,12,13,10,7,9,8,11,5,3,4,6,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s2s7;s6;s8;s5;s10s11;s11;s7;s7;s1;s8;s9;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.999092 0.000000 2.286850 3.840496 0.000000 2.280159 4.703395 1.455172 0.000000 1.410773 4.848012 1.401053 2.294637 0.000000 1.399676 5.955925 2.334347 1.437162 2.297561 0.000000 3.756432 2.490063 1.508682 2.636169 2.609968 3.795351 0.000000 3.617634 4.915986 2.641610 1.420927 3.699840 2.462287 3.315628 0.000000 4.604319 1.476613 2.552942 3.402640 3.547246 4.564026 1.552959 3.826300 0.000000 2.557965 7.121076 3.683374 2.491071 3.683851 1.411059 5.077698 2.873457 5.746703 0.000000 4.199581 6.257618 3.869259 2.452832 4.682101 2.822891 4.711813 1.411445 5.161035 2.485943 0.000000 2.529562 5.221793 2.639252 3.777519 1.502641 3.717392 3.299423 5.160383 4.125915 5.044323 6.183967 0.000000 3.768997 7.223633 4.252382 2.824880 4.654371 2.411873 5.420566 2.455247 5.967174 1.409058 1.432275 6.115398 0.000000 5.719613 6.949198 5.188587 3.855686 6.136013 4.343476 5.775844 2.553474 6.064578 3.863304 1.521053 7.629920 2.552305 0.000000 4.397170 2.658561 2.163737 2.859911 3.415216 4.176401 1.106419 3.129605 2.158447 5.315815 4.516548 4.220239 5.425419 5.382432 0.000000 4.121781 2.733933 2.163856 3.508381 2.785250 4.471792 1.109177 4.337880 2.177682 5.828983 5.714051 2.959234 6.322996 6.817476 1.773393 0.000000 1.017603 6.902043 3.262464 3.265587 2.159205 2.156869 4.689347 4.548277 5.508753 2.927655 4.961634 2.790896 4.289379 6.476229 5.368583 4.933931 0.000000 4.468792 4.294580 2.974554 2.188713 4.257708 3.462190 3.120640 1.097034 3.468111 3.970471 2.176060 5.611842 3.451622 2.763718 2.668884 4.174759 5.449781 0.000000 4.687605 2.102800 2.775685 3.134590 3.906234 4.345370 2.176437 3.226186 1.105761 5.338181 4.449674 4.772327 5.353394 5.220924 2.504409 3.085497 5.627526 2.810834 0.000000 4.426136 2.188356 2.774364 3.735080 3.365210 4.627520 2.179197 4.409530 1.117450 5.847310 5.662382 3.698892 6.260753 6.692959 3.077091 2.528782 5.209610 4.270112 1.782623 0.000000 2.908761 8.079460 4.527339 3.490560 4.238038 2.195213 5.987730 3.969575 6.668624 1.096170 3.478265 5.428215 2.182824 4.734896 6.301679 6.649226 2.893295 5.066567 6.309130 6.653410 0.000000 3.437734 4.545769 2.798839 4.167367 2.149613 4.443805 2.911099 5.439696 3.688945 5.832695 6.619827 1.102151 6.764554 7.981944 3.833073 2.262767 3.845573 5.684645 4.534155 3.310400 6.339918 0.000000 2.846031 6.143597 3.373765 4.374499 2.174392 4.117663 4.093410 5.760892 5.111800 5.339810 6.690737 1.107701 6.494091 8.156464 4.872187 3.651936 2.843514 6.275209 5.760133 4.771900 5.586358 1.782536 0.000000 2.892105 5.634347 3.340934 4.362663 2.175579 4.142517 4.013222 5.743631 4.503561 5.378365 6.690986 1.107867 6.517399 8.151145 5.032618 3.742596 2.929331 6.242199 5.101459 3.822227 5.644642 1.781116 1.786314 0.000000 4.700501 8.250525 5.347885 3.922031 5.692337 3.409562 6.509485 3.440997 7.013934 2.167494 2.183198 7.126517 1.097276 2.733955 6.475774 7.417823 5.082612 4.347232 6.341137 7.300060 2.504257 7.821120 7.453481 7.484076 0.000000 6.228045 7.487006 5.857003 4.507170 6.735715 4.850852 6.483675 3.292538 6.574202 4.211200 2.184645 8.225861 2.870461 1.106971 6.196632 7.559060 6.921102 3.540923 5.633129 7.103483 4.963906 8.625724 8.808960 8.627531 2.783913 0.000000 6.223636 7.801904 5.848248 4.502744 6.727913 4.849243 6.481244 3.287279 6.945250 4.213176 2.184592 8.216957 2.875550 1.107002 6.001747 7.464109 6.915278 3.530635 6.174609 7.608798 4.966826 8.602723 8.624729 8.807255 2.794134 1.780048 0.000000 6.178316 6.392182 5.229868 4.075547 6.357229 4.874649 5.525060 2.658100 5.707068 4.664907 2.181292 7.807650 3.476937 1.103976 4.992107 6.573485 7.030895 2.404864 4.842960 6.464288 5.626612 8.010761 8.397290 8.376630 3.808324 1.784368 1.784005 0.000000 6.720309 1.024236 4.640186 5.363473 5.643163 6.605795 3.407992 5.436919 2.119705 7.691338 6.693794 6.035019 7.704362 7.254220 3.559995 3.728269 7.614826 4.762077 2.391237 2.621142 8.653787 5.393785 7.010712 6.325381 8.685133 7.675321 8.170135 6.639065 0.000000 6.297421 1.025266 4.191675 5.268128 5.018032 6.448110 2.770103 5.652814 2.112375 7.704289 7.035953 5.111703 7.932366 7.808894 3.018536 2.585155 7.141106 5.090227 2.993119 2.550061 8.618242 4.268509 5.964863 5.537363 8.989524 8.400384 8.614537 7.276617 1.697947 0.000000 C12H16N2 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 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:14,12,13,10,7,9,8,11,5,3,4,6,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CC3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s2s7;s6;s8;s5;s10s11;s11;s7;s7;s1;s8;s9;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8949471 0.4932620 0.3295491 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= 6786 NPrTT= 34272 LenC2= 6309 LenP2D= 21282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.35D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.317086048385 -575.388187841953 -0.071101793568 -575.554849112127 -0.166661270174 -575.178708869644 0.376140242483 -575.567318904171 -0.388610034528 -575.609023087076 -0.041704182905 -575.609203448716 -0.000180361640 -575.609233923909 -0.000030475193 -575.609239667058 -0.000005743149 -575.609308568503 -0.000068901446 -575.609308736598 -0.000000168094 -575.609308777438 -0.000000040841 -575.609308897103 -0.000000119665 -575.609308905803 -0.000000008700 -575.609308905999 -0.000000000196 -575.609308906073 -0.000000000074 -575.609308906070 0.000000000003 -575.609308906 17 5.726003039924e+02 -3.036313997868e+03 1.038762811600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.64D-15 1.08D-09 XBig12= 3.72D+02 1.23D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 8.93D+01 1.67D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 2.95D-01 5.45D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 1.12D-04 7.52D-04. 50 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 7.39D-09 7.68D-06. 4 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 5.22D-13 5.28D-08. 2 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 5.55D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.022 16.602 161.911 -8.074 6.659 82.886 341.031 39.762 313.763 -22.271 24.303 134.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1391.800S 2018-02-13T19:58:06.000+01:00 -14.02846 -13.96350 -9.93009 -9.92275 -9.90979 -9.90152 -9.89428 -9.89410 -9.88774 -9.88608 -9.88576 -9.88554 -9.88407 -9.87753 -0.88452 -0.78819 -0.75399 -0.71696 -0.68888 -0.66489 -0.65222 -0.61740 -0.59560 -0.55052 -0.52756 -0.51461 -0.48530 -0.46880 -0.43395 -0.42036 -0.40217 -0.40016 -0.38557 -0.38267 -0.37184 -0.36371 -0.35775 -0.35213 -0.34242 -0.33449 -0.32489 -0.31619 -0.31402 -0.29980 -0.28720 -0.27483 -0.26859 -0.22857 -0.17925 -0.16722 -0.16315 -0.02996 0.00257 0.03626 0.05883 0.06994 0.08427 0.10306 0.11095 0.11671 0.12469 0.13202 0.13909 0.14396 0.14488 0.14989 0.15571 0.16836 0.17099 0.17960 0.18704 0.19042 0.19171 0.19680 0.20334 0.20948 0.22283 0.22853 0.23341 0.25365 0.25848 0.26484 0.26709 0.28177 0.29290 0.30046 0.30494 0.30853 0.32244 0.32894 0.34313 0.35104 0.36482 0.37411 0.37873 0.38655 0.38805 0.39207 0.40393 0.41456 0.42371 0.42585 0.43709 0.44387 0.45456 0.47760 0.48296 0.48761 0.49943 0.51026 0.52414 0.53291 0.54181 0.56536 0.57580 0.60464 0.61008 0.62229 0.63718 0.66588 0.67608 0.69984 0.73618 0.76472 0.77855 0.82073 0.84247 0.86775 0.87944 0.90232 0.92965 0.95198 0.95907 0.97796 0.98182 0.98928 0.99661 1.04471 1.05354 1.06289 1.07072 1.08098 1.09423 1.11100 1.12122 1.12958 1.15898 1.18511 1.20453 1.21673 1.25229 1.29109 1.31302 1.34435 1.36194 1.43994 1.46301 1.48418 22.33251 22.51063 22.57543 22.58416 22.60882 22.63698 22.64860 22.67744 22.68997 22.73413 22.78002 22.82811 31.47214 31.52199 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 23 24 25 26 27 28 29 30 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.458221 -0.570264 0.205239 0.142041 0.166629 0.213925 -0.526817 -0.621840 -0.402428 -0.360938 0.460083 -0.804671 -0.353464 -0.830906 0.234965 0.187717 0.295605 0.241534 0.227679 0.192321 0.222919 0.243009 0.232589 0.236510 0.222754 0.223190 0.224396 0.223173 0.275060 0.258212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.162616 -0.036992 0.205239 0.142041 0.166629 0.213925 -0.104135 -0.380306 0.017572 -0.138020 0.460083 -0.092564 -0.130711 -0.160147 0.00000 6.92352334e-01 9.09040679e-01 4.78555192e-01 1.94022132e+02 1.66022566e+01 1.61910704e+02 -8.07369820e+00 6.65914668e+00 8.28855749e+01 -0.0005 -0.0005 -0.0003 2.0387 6.2186 9.6950 38.1671 44.7876 77.4498 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9810 44.6923 77.4268 84.8738 93.0166 107.0502 184.0154 193.7188 216.8577 229.7311 264.9100 318.5282 345.4245 360.3032 402.5340 432.2367 434.8032 480.8229 510.5074 572.1063 590.1508 592.1699 637.7811 665.7597 715.1475 761.9583 786.1349 797.5421 812.5306 853.1694 886.9358 929.9507 932.2704 947.7160 975.5476 1002.2899 1041.2599 1046.0102 1051.8501 1093.1450 1105.5035 1139.4878 1151.4529 1207.6056 1225.6616 1233.9649 1248.3570 1286.6487 1307.9488 1310.2934 1316.3261 1375.1226 1394.3629 1396.1580 1411.3083 1435.5741 1457.1960 1465.7432 1468.2594 1469.8059 1474.5294 1479.2187 1491.6155 1495.5016 1582.6873 1601.6066 1637.5369 1638.3002 2878.2692 2963.6508 2969.0646 2973.6262 3023.4487 3031.0944 3044.3501 3044.9107 3077.3231 3093.4570 3114.1428 3120.8940 3139.8640 3454.8218 3582.1189 3604.9183 3.2790 1.0353 3.5502 1.9998 1.3507 1.8430 3.7180 2.2937 1.6117 2.2475 2.5420 2.7231 3.8735 3.2348 5.1278 4.8725 2.9598 1.1655 3.2147 3.2142 1.6866 2.3167 4.0331 4.8972 4.6777 3.4855 1.3554 1.4150 4.5058 3.5241 1.4102 2.1050 1.3509 2.0649 1.5384 1.5459 1.4611 1.5247 2.2862 2.7207 2.2470 1.3154 1.9551 2.2350 1.4202 1.4490 2.0298 1.1298 1.6152 3.2414 1.8612 1.3807 1.6723 1.2545 2.3636 2.5792 2.4696 1.3679 1.0525 1.0464 1.7481 1.1282 1.0928 1.9222 6.5759 6.0641 1.0963 6.8248 1.0717 1.0393 1.0372 1.0621 1.0885 1.0980 1.0977 1.0987 1.0982 1.0948 1.0868 1.0915 1.0970 1.0447 1.0975 1.0803 0.0028 0.0012 0.0125 0.0085 0.0069 0.0124 0.0742 0.0507 0.0447 0.0699 0.1051 0.1628 0.2723 0.2474 0.4895 0.5363 0.3297 0.1588 0.4936 0.6198 0.3461 0.4786 0.9666 1.2789 1.4095 1.1923 0.4935 0.5303 1.7527 1.5114 0.6536 1.0725 0.6917 1.0927 0.8626 0.9150 0.9333 0.9829 1.4903 1.9155 1.6180 1.0063 1.5272 1.9203 1.2570 1.2999 1.8638 1.1020 1.6281 3.2788 1.9000 1.5383 1.9156 1.4407 2.7738 3.1317 3.0896 1.7314 1.3369 1.3319 2.2393 1.4544 1.4326 2.5329 9.7050 9.1649 1.7321 10.7927 5.2311 5.3781 5.3872 5.5335 5.8627 5.9437 5.9941 6.0019 6.1273 6.1727 6.2100 6.2637 6.3721 7.3469 8.2975 8.2713 0.6300 0.5340 0.0585 4.1540 2.4953 3.3467 0.1082 7.3087 20.7118 20.2995 0.9469 7.8631 3.2345 7.5940 0.0970 0.3931 5.4337 83.7151 2.4896 55.1056 104.2852 103.8621 2.7204 0.7390 1.9793 1.1133 2.3447 52.5591 1.2769 0.5257 7.3127 3.2222 1.5191 2.2519 2.7209 10.6412 2.4458 11.5304 2.4830 18.2877 11.3803 6.7881 12.5758 2.4041 3.7695 7.8356 10.3769 3.6121 6.0158 32.4267 13.2779 11.5522 0.4714 8.2948 17.2680 33.7302 2.1746 15.7731 14.1652 11.8263 31.6122 7.7889 4.4280 22.3004 0.6055 18.6740 38.3979 0.5478 92.8330 73.2150 54.9612 44.0641 11.9955 23.5716 26.9529 46.6894 20.2660 16.6704 8.4427 20.8303 27.6825 1.8088 0.2489 44.9748 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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