Gaussian 09 GINC-KIMIK2027 CBGUSER 000245711 EM64L-G09RevD.01 1-Feb-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 174.13449999999995 0 1 AuxInfo=1/0/N:9,10,12,5,6,14,11,13,3,7,4,8,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:33ONCC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s5;s6;s7;s7;s8;s11s13;s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4613.inp" -scrdir="/scratch/" chk=000245711.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 000245711 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 16 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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 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 R32 R33 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 8 33 3 5 6 4 15 16 7 8 9 17 18 10 19 20 11 12 13 21 22 23 24 25 26 14 27 28 29 30 14 31 32 1.379 0.9877 1.5023 1.4992 1.5016 1.5099 1.1183 1.1103 1.4053 1.4135 1.5297 1.111 1.1201 1.5286 1.1111 1.1134 1.4095 1.4955 1.4009 1.0997 1.0959 1.0936 1.098 1.1003 1.0923 1.3931 1.0869 1.0986 1.0972 1.1084 1.3969 1.0832 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 8 3 3 5 2 2 2 4 4 15 3 3 7 2 2 2 9 9 17 2 2 2 10 10 19 4 4 11 1 1 4 5 5 5 21 21 22 6 6 6 24 24 25 7 7 14 7 7 7 28 28 29 8 8 14 11 11 13 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 33 5 6 6 4 15 16 15 16 16 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 11 12 12 4 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 28 29 30 29 30 30 14 31 31 13 32 32 111.6209 111.8836 111.571 111.2118 109.4991 109.5524 113.0945 108.0794 110.7409 105.6971 123.8258 118.9919 117.1822 109.927 113.0181 108.1676 110.2372 108.6455 106.6883 109.6759 112.7665 108.5593 110.2918 108.9814 106.4431 120.2521 121.2865 118.4546 116.2507 120.5538 123.151 110.5083 111.9979 111.227 106.7132 108.0866 108.1154 110.6514 111.5616 111.4564 105.8255 108.606 108.5325 120.8823 119.5067 119.6104 111.3465 112.8156 110.6858 107.1613 107.5859 106.9827 118.1124 121.1263 120.7612 120.3752 120.0208 119.6026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 33 33 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 15 15 16 16 3 3 8 8 3 3 7 7 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 12 12 4 4 4 11 11 11 1 1 4 4 7 7 27 27 8 8 31 31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 8 8 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 13 4 15 16 4 15 16 9 17 18 9 17 18 10 19 20 10 19 20 7 8 7 8 7 8 11 12 11 12 1 13 1 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 28 29 30 28 29 30 14 31 14 31 13 32 13 32 11 32 11 32 177.2934 -5.0584 -94.7464 146.8865 29.2691 139.9385 21.5714 -96.046 160.1186 -76.2544 41.6367 -74.3684 49.2586 167.1497 -77.7483 45.5838 163.2762 156.5647 -80.1033 37.5891 94.4785 -85.3734 -146.2422 33.9059 -30.9048 149.2433 -177.9915 2.973 1.8629 -177.1726 -4.9089 177.5101 175.2294 -2.3516 -50.8742 67.9589 -170.9321 -176.1098 -57.2767 63.8323 67.3127 -173.8542 -52.7452 -59.0959 58.4395 179.9406 176.1275 -66.3371 55.164 59.6192 177.1546 -61.3443 -0.1255 179.5822 178.937 -1.3554 61.5908 -177.872 -58.0336 -117.4616 3.0756 122.914 -176.4678 3.6331 1.0128 -178.8864 -1.285 179.16 179.0076 -0.5473 0.8444 -179.5988 -179.2561 0.3007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7122 LenP2D= 23839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.36D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00363 0.00430 0.00480 0.00515 0.00754 0.01029 0.01450 0.01712 0.01874 0.01907 0.01983 0.02078 0.02118 0.02123 0.02160 0.02243 0.02653 0.04233 0.04654 0.05386 0.05448 0.05472 0.05501 0.05654 0.05697 0.05847 0.06448 0.07093 0.07248 0.09448 0.09523 0.10229 0.12816 0.12888 0.14118 0.15436 0.15618 0.15907 0.15984 0.15999 0.16000 0.16004 0.16013 0.16023 0.16050 0.16158 0.16467 0.16509 0.18973 0.19627 0.22040 0.22456 0.23137 0.23666 0.24816 0.25135 0.25250 0.26044 0.28961 0.29513 0.29991 0.31417 0.31518 0.31887 0.31957 0.32387 0.32419 0.32500 0.32820 0.33171 0.33325 0.33689 0.33730 0.33857 0.33927 0.34027 0.34299 0.34569 0.34817 0.35105 0.35169 0.35429 0.35603 0.36202 0.40916 0.42789 0.45015 0.45636 0.46733 0.47326 0.48600 0.50064 RFO step: Lambda=-2.62786000D-08. 1 2 0.00074597 0.00000037 0.00000031 0.00000005 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 R32 R33 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 A55 A56 A57 A58 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 D74 2.66120 1.86959 2.82392 2.80486 2.80903 2.87551 2.08484 2.11273 2.69499 2.68870 2.91206 2.12427 2.08861 2.91319 2.12132 2.08688 2.68463 2.87768 2.67220 2.08637 2.08791 2.09018 2.08490 2.08672 2.09091 2.66557 2.07066 2.09080 2.08498 2.08814 2.66467 2.07539 2.07032 1.92528 1.96257 1.94463 1.98412 1.97601 1.86614 1.93666 1.88774 1.92317 1.86947 2.15092 2.06942 2.06266 1.98054 1.95075 1.86617 1.91318 1.88336 1.86435 1.97419 1.94279 1.88105 1.91491 1.88894 1.85710 2.08947 2.12272 2.07083 2.04039 2.11365 2.12876 1.91635 1.96639 1.92082 1.88763 1.89665 1.87422 1.91663 1.95960 1.92441 1.87690 1.90385 1.88097 2.11186 2.08056 2.09077 1.94809 1.92761 1.96070 1.87691 1.86528 1.88148 2.07946 2.10106 2.10263 2.09332 2.09863 2.09117 3.12753 -0.04362 -1.18361 3.02244 0.98943 2.84866 0.77153 -1.26148 2.85009 -1.25873 0.77570 -1.20289 0.97147 3.00590 -1.29824 0.86726 2.89748 2.74552 -1.37217 0.65805 1.84783 -1.31453 -2.37072 0.75011 -0.33252 2.78830 -3.12440 0.03717 0.03789 -3.08373 -0.05277 3.11866 3.06911 -0.04264 -0.94524 1.15979 -3.03228 -3.13976 -1.03472 1.05638 1.11924 -3.05890 -0.96779 -0.98399 1.10321 -3.08234 3.11852 -1.07747 1.02017 1.09895 -3.09705 -0.99941 -0.00867 3.13499 3.11354 -0.02598 1.10032 -3.09577 -0.99452 -2.02150 0.06559 2.16684 -3.09353 0.03886 0.01699 -3.13381 -0.01774 3.13557 3.12177 -0.00810 0.01367 -3.13959 -3.11871 0.01121 -0.00003 -0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00012 0.00007 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00015 0.00013 0.00016 0.00002 0.00003 0.00004 0.00001 -0.00006 -0.00004 0.00005 -0.00005 0.00000 0.00014 -0.00003 -0.00005 -0.00004 -0.00003 0.00000 -0.00006 0.00010 0.00002 -0.00005 0.00006 -0.00006 0.00000 0.00004 -0.00004 0.00003 -0.00003 0.00000 0.00012 0.00003 -0.00009 -0.00003 -0.00002 -0.00001 -0.00005 -0.00010 0.00003 -0.00003 0.00007 0.00008 0.00001 -0.00001 0.00000 0.00010 -0.00003 -0.00006 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00033 -0.00021 -0.00047 -0.00051 -0.00050 -0.00068 -0.00072 -0.00071 0.00033 0.00035 0.00031 0.00052 0.00055 0.00051 0.00023 0.00019 0.00018 0.00018 0.00014 0.00013 0.00028 0.00028 0.00033 0.00034 0.00026 0.00026 0.00000 0.00006 0.00000 0.00006 0.00000 -0.00012 0.00000 -0.00012 -0.00038 -0.00031 -0.00037 -0.00041 -0.00035 -0.00041 -0.00037 -0.00031 -0.00037 0.00000 -0.00014 -0.00008 -0.00004 -0.00018 -0.00012 0.00002 -0.00011 -0.00006 0.00011 0.00017 0.00006 0.00012 -0.00032 -0.00027 -0.00036 -0.00026 -0.00021 -0.00030 0.00000 0.00011 0.00012 0.00024 -0.00011 -0.00011 -0.00017 -0.00017 -0.00001 -0.00001 -0.00013 -0.00012 -0.00006 -0.00001 0.00000 -0.00004 -0.00009 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00004 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00006 -0.00002 0.00002 -0.00001 0.00008 -0.00005 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00011 -0.00001 0.00001 -0.00009 -0.00002 -0.00001 0.00008 0.00007 -0.00007 -0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00008 0.00005 -0.00006 -0.00001 -0.00006 -0.00001 -0.00002 0.00006 -0.00007 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00018 -0.00006 0.00021 0.00026 0.00022 0.00018 0.00023 0.00020 0.00030 0.00026 0.00026 0.00037 0.00033 0.00033 0.00055 0.00064 0.00062 0.00051 0.00060 0.00058 -0.00002 -0.00018 -0.00005 -0.00020 -0.00010 -0.00026 -0.00004 0.00001 0.00012 0.00016 -0.00007 0.00017 -0.00022 0.00002 0.00036 0.00043 0.00041 0.00036 0.00044 0.00041 0.00042 0.00050 0.00048 0.00077 0.00082 0.00080 0.00063 0.00068 0.00066 0.00068 0.00073 0.00071 -0.00019 -0.00001 -0.00023 -0.00006 -0.00008 -0.00006 -0.00007 -0.00003 -0.00001 -0.00002 0.00016 0.00014 -0.00009 -0.00011 0.00012 0.00017 -0.00005 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00006 -0.00021 0.00006 0.00000 0.00000 -0.00005 -0.00001 -0.00008 0.00003 0.00002 0.00007 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00014 0.00019 0.00015 0.00004 0.00002 0.00012 -0.00003 -0.00010 -0.00004 0.00005 -0.00003 -0.00002 0.00024 -0.00004 -0.00004 -0.00013 -0.00005 -0.00001 0.00001 0.00017 -0.00005 -0.00007 -0.00001 -0.00007 0.00001 0.00004 -0.00005 0.00002 -0.00004 0.00002 0.00019 0.00008 -0.00014 -0.00004 -0.00007 -0.00003 -0.00006 -0.00004 -0.00004 -0.00001 0.00009 0.00007 0.00002 -0.00002 0.00000 0.00010 -0.00001 -0.00006 0.00001 0.00000 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00015 -0.00027 -0.00026 -0.00025 -0.00027 -0.00050 -0.00049 -0.00052 0.00063 0.00062 0.00057 0.00089 0.00088 0.00083 0.00077 0.00082 0.00080 0.00068 0.00073 0.00072 0.00026 0.00011 0.00028 0.00013 0.00016 0.00001 -0.00004 0.00007 0.00011 0.00022 -0.00008 0.00005 -0.00022 -0.00010 -0.00002 0.00012 0.00004 -0.00005 0.00009 0.00001 0.00005 0.00019 0.00011 0.00077 0.00068 0.00072 0.00059 0.00050 0.00054 0.00071 0.00062 0.00066 -0.00007 0.00016 -0.00018 0.00005 -0.00040 -0.00033 -0.00043 -0.00029 -0.00022 -0.00032 0.00016 0.00025 0.00004 0.00013 0.00001 0.00006 -0.00022 -0.00017 0.00001 -0.00004 -0.00008 -0.00013 2.66116 1.86959 2.82390 2.80480 2.80882 2.87557 2.08484 2.11273 2.69494 2.68869 2.91198 2.12431 2.08863 2.91326 2.12134 2.08688 2.68462 2.87767 2.67219 2.08637 2.08791 2.09017 2.08490 2.08671 2.09087 2.66556 2.07064 2.09078 2.08497 2.08813 2.66465 2.07538 2.07032 1.92529 1.96242 1.94482 1.98426 1.97604 1.86616 1.93678 1.88770 1.92307 1.86943 2.15098 2.06939 2.06264 1.98078 1.95071 1.86613 1.91305 1.88331 1.86435 1.97421 1.94296 1.88100 1.91485 1.88894 1.85703 2.08948 2.12276 2.07077 2.04041 2.11360 2.12878 1.91654 1.96647 1.92068 1.88759 1.89658 1.87419 1.91656 1.95956 1.92437 1.87689 1.90394 1.88104 2.11187 2.08054 2.09077 1.94819 1.92760 1.96064 1.87691 1.86529 1.88143 2.07946 2.10108 2.10261 2.09330 2.09867 2.09116 3.12738 -0.04389 -1.18387 3.02219 0.98915 2.84816 0.77104 -1.26200 2.85072 -1.25811 0.77627 -1.20200 0.97235 3.00673 -1.29746 0.86808 2.89828 2.74620 -1.37143 0.65876 1.84809 -1.31443 -2.37043 0.75024 -0.33236 2.78831 -3.12444 0.03724 0.03800 -3.08351 -0.05285 3.11870 3.06890 -0.04274 -0.94526 1.15991 -3.03224 -3.13981 -1.03464 1.05639 1.11930 -3.05871 -0.96768 -0.98322 1.10388 -3.08162 3.11911 -1.07697 1.02071 1.09965 -3.09643 -0.99875 -0.00874 3.13515 3.11337 -0.02593 1.09993 -3.09610 -0.99496 -2.02179 0.06537 2.16651 -3.09337 0.03911 0.01703 -3.13368 -0.01773 3.13563 3.12154 -0.00828 0.01368 -3.13964 -3.11879 0.01108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.004054 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.976286e-08 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 R32 R33 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 8 33 3 5 6 4 15 16 7 8 9 17 18 10 19 20 11 12 13 21 22 23 24 25 26 14 27 28 29 30 14 31 32 1.4082 0.9893 1.4944 1.4843 1.4865 1.5217 1.1033 1.118 1.4261 1.4228 1.541 1.1241 1.1052 1.5416 1.1226 1.1043 1.4206 1.5228 1.4141 1.1041 1.1049 1.1061 1.1033 1.1042 1.1065 1.4106 1.0957 1.1064 1.1033 1.105 1.4101 1.0982 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A55 A56 A57 A58 8 3 3 5 2 2 2 4 4 15 3 3 7 2 2 2 9 9 17 2 2 2 10 10 19 4 4 11 1 1 4 5 5 5 21 21 22 6 6 6 24 24 25 7 7 14 7 7 7 28 28 29 8 8 14 11 11 13 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 33 5 6 6 4 15 16 15 16 16 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 11 12 12 4 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 28 29 30 29 30 30 14 31 31 13 32 32 110.3102 112.4467 111.4192 113.6815 113.2168 106.9221 110.9626 108.1593 110.1896 107.1129 123.2388 118.569 118.1819 113.4765 111.7695 106.9235 109.617 107.9087 106.8195 113.113 111.3139 107.776 109.7164 108.2285 106.4039 119.718 121.6228 118.6496 116.9055 121.1029 121.9691 109.7987 112.6661 110.0551 108.1533 108.6703 107.3848 109.8146 112.2766 110.2606 107.5386 109.0825 107.7715 121.0005 119.2073 119.792 111.6175 110.4439 112.3399 107.5388 106.8728 107.8009 119.1443 120.3817 120.4718 119.9386 120.2428 119.8152 -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 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 33 33 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 15 15 16 16 3 3 8 8 3 3 7 7 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 12 12 4 4 4 11 11 11 1 1 4 4 7 7 27 27 8 8 31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 8 8 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 13 4 15 16 4 15 16 9 17 18 9 17 18 10 19 20 10 19 20 7 8 7 8 7 8 11 12 11 12 1 13 1 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 28 29 30 28 29 30 14 31 14 31 13 32 13 32 11 32 11 179.1942 -2.4993 -67.8161 173.173 56.6899 163.2163 44.2054 -72.2777 163.2981 -72.1197 44.4441 -68.9208 55.6614 172.2252 -74.3835 49.6904 166.0131 157.3067 -78.6194 37.7033 105.8729 -75.3172 -135.832 42.9779 -19.052 159.7579 -179.0148 2.1297 2.1709 -176.6845 -3.0235 178.6859 175.8473 -2.4434 -54.1585 66.4513 -173.737 -179.8951 -59.2853 60.5263 64.128 -175.2622 -55.4505 -56.3783 63.209 -176.605 178.6783 -61.7344 58.4516 62.9649 -177.4477 -57.2618 -0.4966 179.6219 178.3928 -1.4886 63.0439 -177.3746 -56.982 -115.8234 3.7581 124.1506 -177.2464 2.2263 0.9734 -179.554 -1.0167 179.6549 178.864 -0.4643 0.7832 -179.8855 -178.6889 -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|-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 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,10,12,5,6,14,11,13,3,7,4,8,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:33ONCC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s5;s6;s7;s7;s8;s11s13;s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.322921 0.000000 2.758660 1.502260 0.000000 2.371460 2.459816 1.509866 0.000000 4.720658 1.499242 2.486653 3.296709 0.000000 3.746753 1.501591 2.484000 3.682783 2.476203 0.000000 3.643943 3.380934 2.572348 1.405325 3.683970 4.788469 0.000000 1.379021 3.243757 2.519194 1.413461 4.366171 4.173645 2.405753 0.000000 5.517318 2.480088 3.800107 4.381131 1.529664 3.084853 4.707964 5.212055 0.000000 3.070764 2.477294 3.125310 3.971791 3.776727 1.528580 5.275080 3.924311 4.187980 0.000000 4.138647 4.574878 3.852976 2.440768 4.907585 5.967643 1.409462 2.761700 5.709116 6.242558 0.000000 4.897020 3.716311 3.023243 2.528659 3.466432 5.127311 1.495454 3.797316 4.588272 5.975475 2.496302 0.000000 2.414174 4.483223 3.832831 2.475061 5.447743 5.489040 2.823004 1.400875 6.137334 5.151476 2.420752 4.317185 0.000000 3.669818 5.017693 4.340478 2.832557 5.655754 6.255072 2.437784 2.399596 6.337042 6.188270 1.393058 3.788134 1.396925 0.000000 2.353455 2.152209 1.118346 2.139725 3.381272 2.494314 3.394479 2.634166 4.615464 2.738560 4.541233 3.990960 4.016519 4.787516 0.000000 3.750492 2.190483 1.110345 2.167943 2.594722 3.081074 2.751761 3.392912 4.095961 3.999009 4.136155 2.667413 4.603318 4.883861 1.776367 0.000000 5.415306 2.187371 2.920514 4.010497 1.110978 2.696684 4.387119 5.164489 2.179411 4.185684 5.704451 3.905831 6.329926 6.540380 3.668687 2.674238 0.000000 4.869606 2.132987 2.580469 2.978444 1.120125 3.423164 2.941583 4.205188 2.165675 4.595137 4.124513 2.486140 5.117206 5.062810 3.655550 2.505758 1.789879 0.000000 4.234450 2.186461 2.677232 4.102876 2.937968 1.111104 5.188573 4.712780 3.800386 2.179250 6.467123 5.357254 6.094587 6.844423 2.470772 2.950151 2.753331 3.833849 0.000000 4.697687 2.135105 3.419064 4.541613 2.545976 1.113390 5.510212 5.062843 2.629368 2.164099 6.665777 5.719242 6.301436 6.998320 3.586140 3.913957 2.685005 3.637554 1.781724 0.000000 5.174182 2.664635 3.952955 4.199358 2.174333 3.414441 4.510687 4.808974 1.099650 4.175384 5.301019 4.666312 5.563289 5.765558 4.761484 4.467238 3.094525 2.551606 4.327966 3.074844 0.000000 5.824399 2.819963 4.271172 5.056085 2.190121 2.855112 5.589505 5.765328 1.095877 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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 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13225 0.85948 0.94272 0.89980 1.20416 1.15778 1.11487 0.43571 0.37205 0.33874 1.15955 0.83071 0.84079 0.78277 0.91366 1.16626 0.88786 0.10140 0.37476 0.03777 1.17428 0.81412 0.72207 0.75448 0.84309 0.89188 0.91639 0.06440 0.17648 0.18230 1.17431 0.81383 0.75278 0.38007 0.89582 0.85698 0.86447 -0.10880 0.03032 0.07087 1.17436 0.81417 0.73488 0.61356 0.93146 0.88856 0.79988 0.15794 0.14414 0.04199 1.17436 0.81422 0.73546 0.61550 0.81583 0.91342 0.89146 0.11317 0.15187 0.10337 1.17437 0.81388 0.75720 0.38407 0.90167 0.85240 0.84155 -0.12270 0.02692 0.00190 1.17441 0.81381 0.77583 0.31633 0.84240 0.89956 0.80692 0.03470 0.06851 0.06148 1.17423 0.81432 0.72780 0.67064 0.91765 0.90131 0.90227 0.21645 0.18691 0.18891 1.17422 0.81430 0.72721 0.67898 0.93166 0.89237 0.89966 0.19436 0.18990 0.19058 1.17433 0.81406 0.74947 0.52617 0.90101 0.86800 0.87155 0.16722 0.17090 0.23101 1.17415 0.81421 0.72204 0.74077 0.93693 0.90405 0.90730 0.25396 0.19196 0.20754 1.17427 0.81412 0.74404 0.52389 0.89184 0.88273 0.88788 0.10582 0.20006 0.22767 1.17439 0.81412 0.75620 0.50414 0.90456 0.86634 0.85048 0.13278 0.12081 0.07662 0.50756 0.26216 0.51636 0.27591 0.51553 0.29583 0.51856 0.29906 0.51662 0.29334 0.51570 0.28829 0.50961 0.25292 0.51664 0.27423 0.51493 0.27788 0.51180 0.26955 0.50952 0.23017 0.51622 0.29239 0.52123 0.24361 0.51194 0.25306 0.51485 0.25142 0.51439 0.26155 0.51970 0.25760 0.51950 0.25517 0.48368 0.16041 0.4242 -0.0595 0.5049 0.6622 -83.6926 -81.0160 -81.0271 -3.7665 0.2217 -7.7685 -1.7807 0.8959 0.8848 -3.7665 0.2217 -7.7685 40.9872 -31.8659 -1.7463 18.5576 -15.2255 -14.4896 17.0498 -24.2274 9.8849 -10.1681 -2398.2322 -613.3042 -1064.9707 22.4877 -99.7969 54.2057 173.7531 -58.2767 139.3079 -509.1658 -603.1400 -253.3239 51.0295 -10.3922 8.8797 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 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,10,12,5,6,14,11,13,3,7,4,8,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:33ONCC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s5;s6;s7;s7;s8;s11s13;s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.189126 0.000000 2.789742 1.494356 0.000000 2.412657 2.518197 1.521653 0.000000 4.304373 1.484267 2.475871 3.077235 0.000000 4.021981 1.486473 2.462743 3.811826 2.486966 0.000000 3.711967 3.545584 2.593881 1.426125 3.586438 4.888725 0.000000 1.408249 3.219949 2.531891 1.422800 3.970389 4.421954 2.444332 0.000000 5.062297 2.529837 3.842799 4.334001 1.540997 3.119458 4.874602 4.915235 0.000000 3.699534 2.526891 3.136751 4.349928 3.825992 1.541593 5.649972 4.551749 4.298993 0.000000 4.209584 4.739394 3.882008 2.461864 4.708607 6.147310 1.420643 2.802800 5.792217 6.795039 0.000000 4.984758 3.949976 3.059099 2.574902 3.674208 5.109772 1.522803 3.858896 5.067456 6.134865 2.532116 0.000000 2.457667 4.508252 3.851696 2.480812 5.012636 5.787361 2.846075 1.414067 5.829956 5.918546 2.441993 4.367590 0.000000 3.733144 5.131032 4.374588 2.854292 5.314800 6.524991 2.464165 2.435174 6.211836 6.910895 1.410560 3.841434 1.410083 0.000000 2.485264 2.100002 1.103250 2.139859 3.397961 2.548848 3.364995 2.687979 4.620081 2.666692 4.532096 3.938376 4.065869 4.815413 0.000000 3.848683 2.162976 1.118011 2.177074 2.730500 2.839923 2.718376 3.438050 4.234644 3.741800 4.124667 2.598870 4.638944 4.906304 1.786898 0.000000 5.173776 2.168937 2.867327 3.665172 1.124117 2.753325 3.947089 4.782306 2.191223 4.259656 5.176977 3.585171 5.842504 5.999936 3.790062 2.668662 0.000000 4.174546 2.092769 2.566803 2.588892 1.105244 3.405609 2.779249 3.506845 2.154923 4.603849 3.752778 2.982790 4.327155 4.419396 3.612294 2.841618 1.790031 0.000000 4.732874 2.163970 2.664825 4.160782 2.929789 1.122556 5.073475 5.001186 3.786676 2.191866 6.435499 5.002890 6.382106 6.992115 2.729306 2.594641 2.766468 3.826748 0.000000 4.794787 2.105104 3.390289 4.614565 2.558704 1.104327 5.602809 5.188818 2.640767 2.158960 6.817575 5.760248 6.484362 7.195218 3.616326 3.726173 2.787812 3.617752 1.783214 0.000000 4.600087 2.749114 4.042043 4.303909 2.178570 3.459245 4.973322 4.562223 1.104058 4.317689 5.714036 5.473114 5.364885 5.883981 4.711946 4.678435 3.107268 2.513152 4.342911 3.060888 0.000000 5.601054 2.885736 4.320445 5.089408 2.215323 2.915331 5.754698 5.667292 1.104875 4.050103 6.771484 5.861702 6.699335 7.186917 4.944626 4.651864 2.559886 3.098910 3.536640 2.095056 1.788799 0.000000 5.938813 3.471766 4.627696 4.948531 2.183362 4.128665 5.210546 5.603386 1.106074 5.384188 6.013390 5.236688 6.359500 6.534507 5.516592 4.878490 2.529334 2.460592 4.655974 3.619573 1.795603 1.781693 0.000000 3.366200 2.760517 3.542204 4.469267 3.992533 2.178720 5.826038 4.376783 4.190707 1.103284 6.818572 6.520531 5.636713 6.741840 3.146268 4.363553 4.660660 4.680683 3.106605 2.509994 3.935298 4.002924 5.295990 0.000000 3.281200 2.850313 2.902996 4.045378 4.294637 2.210536 5.374118 4.181740 5.038253 1.104243 6.488535 5.924681 5.548139 6.565999 2.092213 3.500778 4.706314 4.902832 2.570716 3.098669 5.035575 4.950380 6.103034 1.780688 0.000000 4.749084 3.474362 4.115210 5.412097 4.630236 2.186806 6.677619 5.648243 4.958980 1.106464 7.864250 7.044655 7.014728 8.011649 3.612341 4.557104 4.908691 5.516127 2.520369 2.480689 5.057804 4.485482 6.016107 1.799914 1.785905 0.000000 5.304951 5.611032 4.766305 3.450480 5.384577 7.014670 2.176717 3.898495 6.447832 7.771594 1.095746 2.712349 3.433598 2.173988 5.476331 4.826309 5.713799 4.370304 7.217878 7.644283 6.452855 7.455104 6.511052 7.840398 7.481549 8.821765 0.000000 5.212734 4.212686 3.094671 2.927937 4.192804 5.147823 2.187346 4.235059 5.688164 6.084671 3.248017 1.106406 4.877840 4.475766 3.768062 2.364664 3.955119 3.729998 4.842062 5.914419 6.156353 6.347947 5.965995 6.621666 5.742967 6.916445 3.449215 0.000000 5.857629 4.977290 4.144388 3.479338 4.533455 6.172123 2.170249 4.614412 5.808054 7.224643 2.599118 1.103326 4.841050 4.008883 5.012451 3.693150 4.405759 3.722364 6.061840 6.764373 6.204958 6.663682 5.805851 7.574747 7.018902 8.139554 2.309596 1.782470 0.000000 5.237045 3.508220 2.996084 2.899281 2.914593 4.596353 2.195253 4.251649 4.258961 5.820076 3.303725 1.104998 4.924068 4.535105 4.012416 2.465071 2.637198 2.335033 4.466631 5.088627 4.825406 5.005650 4.342192 6.228935 5.797630 6.667474 3.520340 1.776192 1.784314 0.000000 2.709649 5.256332 4.717254 3.472083 5.849059 6.440581 3.944238 2.185546 6.505308 6.362624 3.440592 5.465578 1.098247 2.182919 4.774829 5.590454 6.755797 5.228463 7.126217 7.103875 5.893647 7.334396 7.070181 5.933650 5.978898 7.431295 4.344920 5.951999 5.916999 6.007241 0.000000 4.625582 6.188887 5.469986 3.949823 6.303257 7.592679 3.455657 3.429975 7.102090 7.947297 2.178677 4.710353 2.173661 1.095566 5.888735 5.984946 6.995321 5.360176 8.082398 8.231520 6.712239 8.110764 7.343186 7.717188 7.597982 9.050555 2.506799 5.362847 4.679599 5.434089 2.511766 0.000000 0.989346 4.086682 3.775794 3.250128 5.140314 4.870789 4.422943 1.982213 5.738410 4.384104 4.663666 5.796358 2.498630 3.898617 3.439156 4.830366 6.071489 4.959942 5.643689 5.568188 5.128711 6.283467 6.592300 3.874217 3.975680 5.375151 5.743678 6.067730 6.592598 6.102453 2.322544 4.618269 0.000000 0.9466663 0.4701252 0.3896067 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7096 LenP2D= 23642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 177 177 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.487375396541 -597.592371677787 -0.104996281246 -597.796307446643 -0.203935768856 -597.799247701199 -0.002940254556 -597.806423742855 -0.007176041656 -597.806792706863 -0.000368964008 -597.806808499767 -0.000015792904 -597.806810808819 -0.000002309051 -597.806758865179 0.000051943639 -597.806759076434 -0.000000211255 -597.806759094151 -0.000000017717 -597.806759200150 -0.000000105999 -597.806759206217 -0.000000006067 -597.806759206471 -0.000000000254 -597.806759206482 -0.000000000012 -597.806759206471 0.000000000011 -597.806759206 16 5.951935840632e+02 -3.254321813083e+03 1.129810109226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66909665e-01 -2.34099664e-02 1.98647062e-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 31 32 33 8 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 1 1 1 -0.013387333 -0.006369217 0.017461809 -0.011338943 0.016407298 0.000065795 -0.001892387 -0.001820614 0.010417773 0.002686318 -0.000468262 0.005285722 0.010899007 -0.009979468 -0.000410877 0.001390309 -0.008495986 -0.005854349 0.007050279 0.000698731 -0.004088589 0.004101505 0.002717941 -0.003437589 0.000564335 -0.003136579 -0.001650831 0.001464343 -0.001084142 0.004616392 0.001442300 0.002806929 -0.004768503 -0.004087437 0.008244298 -0.010430713 -0.000614484 0.001781267 -0.003137696 0.010395261 -0.008580508 0.000854457 0.000059973 -0.001649048 -0.009408215 -0.001871653 0.000747316 -0.003637267 -0.002073618 0.004711198 0.001778776 -0.015541476 -0.005546255 0.004517129 0.000506781 0.004706374 0.000771951 0.004565537 0.001515208 0.002782661 0.003455929 -0.001193041 0.001055952 -0.006076914 -0.000024925 0.000052012 -0.001163719 0.003179486 -0.007765977 -0.000046100 -0.002976529 -0.003642100 -0.000849724 0.001474688 0.000087626 -0.009153926 -0.000031479 0.004285658 0.003697296 0.002033231 -0.004049780 -0.001954272 0.005206084 0.001304458 0.004411272 -0.001391521 -0.000920635 0.007974561 0.005737201 0.001070432 0.001294532 -0.007007582 0.006691392 0.003847387 -0.002086319 -0.000187229 0.000245060 -0.000125775 0.000290354 0.017461809 0.005504306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.821693864168 -597.821704774417 -0.000010910250 -597.821704771131 0.000000003287 -597.821704792719 -0.000000021589 -597.821704796574 -0.000000003854 -597.821704796697 -0.000000000123 -597.821704796728 -0.000000000031 -597.821704796722 0.000000000006 -597.821704797 8 5.946795722339e+02 -3.229682826084e+03 1.117767247356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V -18.785311 -13.972442 -9.959932 -9.912149 -9.908949 -9.905384 -9.905265 -9.903471 -9.903108 -9.901810 -9.892417 -9.888072 -9.872890 -9.868584 -0.963445 -0.822248 -0.771382 -0.699366 -0.682180 -0.673476 -0.643510 -0.618532 -0.589877 -0.550590 -0.546669 -0.525895 -0.490325 -0.468105 -0.436092 -0.427411 -0.411014 -0.406423 -0.388069 -0.377095 -0.373472 -0.363182 -0.352295 -0.349913 -0.341780 -0.336557 -0.326047 -0.316917 -0.313716 -0.305468 -0.299595 -0.296976 -0.285114 -0.281384 -0.277462 -0.272365 -0.211296 -0.188952 -0.146078 -0.033895 -0.019216 0.036686 0.083957 0.090736 0.093245 0.095784 0.111660 0.116695 0.127754 0.131077 0.137003 0.141920 0.146405 0.152687 0.157600 0.159754 0.168258 0.175484 0.180161 0.184946 0.190214 0.193194 0.198494 0.200343 0.203363 0.214341 0.219404 0.228201 0.232758 0.249531 0.261679 0.269234 0.283807 0.284665 0.293620 0.297772 0.303207 0.315577 0.318174 0.324967 0.342963 0.349051 0.351362 0.364954 0.368382 0.376631 0.378106 0.395477 0.402554 0.405142 0.411982 0.417515 0.428855 0.437871 0.441182 0.452313 0.467895 0.477102 0.491840 0.505691 0.514657 0.522696 0.548728 0.564364 0.583795 0.598184 0.629358 0.633217 0.670234 0.700905 0.726164 0.732711 0.764218 0.772198 0.798894 0.846004 0.868655 0.880872 0.898477 0.908458 0.928972 0.949171 0.961243 0.967481 0.999146 1.016031 1.024324 1.047126 1.058753 1.071585 1.085576 1.109813 1.110956 1.139891 1.147535 1.162481 1.179890 1.184064 1.193046 1.198178 1.237705 1.247680 1.260399 1.296913 1.348818 1.389355 1.437952 1.455874 1.603950 1.760188 22.324066 22.526674 22.555868 22.577627 22.596300 22.640712 22.648118 22.663639 22.676622 22.682328 22.713365 22.802170 31.561093 41.534580 29.116770 22.049493 15.955763 15.955918 15.956888 15.958850 15.959066 15.955779 15.954133 15.954575 15.954871 15.955584 15.956992 15.957114 2.572926 1.704865 1.540845 1.524630 1.595608 1.399904 1.542145 1.503845 1.503189 1.511298 1.498688 1.486053 1.397849 1.533928 1.222169 1.296647 1.083239 1.185234 1.060461 1.131160 1.162713 1.012019 1.240885 1.239940 1.335083 1.228760 1.129549 1.489674 1.475623 1.211408 1.431434 1.261979 1.428028 1.453723 1.381159 1.392567 1.210791 1.628932 1.689043 1.448658 1.605611 1.466001 1.221268 1.648223 1.167040 1.044415 1.258821 1.096402 1.201246 1.122166 1.204916 1.478289 1.172292 1.368269 1.172358 1.215967 1.250765 1.075196 1.145279 1.411630 1.273081 1.105142 0.972949 1.213651 1.376280 1.354459 1.321949 1.111464 1.357880 1.232339 1.359985 1.422551 1.505627 1.490872 1.336380 1.346487 1.498647 1.333445 1.528223 1.701843 1.484776 1.931186 1.789696 1.675375 1.996360 1.613443 2.023942 2.127197 2.138692 2.282174 1.961465 1.913429 1.920321 1.818869 1.999515 2.303004 1.877229 2.057632 2.159805 2.002531 1.853461 2.090083 2.322220 2.042777 1.937489 1.782540 3.479672 2.076394 2.194215 2.458018 2.540006 2.259547 2.672204 2.346069 2.380548 2.594668 2.628112 3.016386 2.984463 2.919640 3.068757 2.989809 2.878179 3.051735 2.884130 2.847158 2.939276 2.611999 2.708097 2.634787 2.665343 2.663571 2.603097 2.617004 2.715054 2.748552 2.799940 2.817245 2.652559 2.778645 2.631329 2.821494 2.719102 2.753775 2.804938 2.754210 2.927816 3.061361 3.786542 5.113186 57.408630 57.403530 57.408024 57.410335 57.410424 57.397055 57.382959 57.383532 57.392713 57.399131 57.392543 57.385282 80.072179 105.844852 5.946795722339D+02 PT2764.200S Thu Feb 1 02:59:56 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 23 24 25 26 27 28 29 30 31 32 33 O 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 H H H -0.457568 -0.095531 -0.539501 0.269362 -0.300925 -0.328659 0.368733 0.206053 -0.700491 -0.693243 -0.473726 -0.852910 -0.452312 -0.200422 0.230284 0.207731 0.188643 0.182372 0.190042 0.196015 0.237471 0.209136 0.207189 0.218656 0.260307 0.191393 0.235169 0.234995 0.233735 0.224060 0.222709 0.225329 0.355905 0.00000 -9.90538 -9.90527 -9.90347 -9.90311 -9.90181 -9.89242 -9.88807 -9.87289 -9.86858 -0.96345 -0.82225 -0.77138 -0.69937 -0.68218 -0.67348 -0.64351 -0.61853 -0.58988 -0.55059 -0.54667 -0.52589 -0.49033 -0.46810 -0.43609 -0.42741 -0.41101 -0.40642 -0.38807 -0.37709 -0.37347 -0.36318 -0.35229 -0.34991 -0.34178 -0.33656 -0.32605 -0.31692 -0.31372 -0.30547 -0.29960 -0.29698 -0.28511 -0.28138 -0.27746 -0.27237 -0.21130 -0.18895 -0.14608 -0.03389 -0.01922 0.03669 0.08396 0.09074 0.09324 0.09578 0.11166 0.11669 0.12775 0.13108 0.13700 0.14192 0.14641 0.15269 0.15760 0.15975 0.16826 0.17548 0.18016 0.18495 0.19021 0.19319 0.19849 0.20034 0.20336 0.21434 0.21940 0.22820 0.23276 0.24953 0.26168 0.26923 0.28381 0.28466 0.29362 0.29777 0.30321 0.31558 0.31817 0.32497 0.34296 0.34905 0.35136 0.36495 0.36838 0.37663 0.37811 0.39548 0.40255 0.40514 0.41198 0.41751 0.42886 0.43787 0.44118 0.45231 0.46790 0.47710 0.49184 0.50569 0.51466 0.52270 0.54873 0.56436 0.58379 0.59818 0.62936 0.63322 0.67023 0.70091 0.72616 0.73271 0.76422 0.77220 0.79889 0.84600 0.86865 0.88087 0.89848 0.90846 0.92897 0.94917 0.96124 0.96748 0.99915 1.01603 1.02432 1.04713 1.05875 1.07159 1.08558 1.10981 1.11096 1.13989 1.14754 1.16248 1.17989 1.18406 1.19305 1.19818 1.23771 1.24768 1.26040 1.29691 1.34882 1.38936 1.43795 1.45587 1.60395 1.76019 22.32407 22.52667 22.55587 22.57763 22.59630 22.64071 22.64812 22.66364 22.67662 22.68233 22.71336 22.80217 31.56109 41.53458 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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0.72183 0.73876 0.93578 0.88299 0.91292 0.26979 0.17946 0.22527 1.17431 0.81413 0.74317 0.54099 0.88820 0.89468 0.85663 0.08526 0.19147 0.23912 1.17442 0.81414 0.75582 0.51828 0.90845 0.88293 0.81191 0.12957 0.06828 0.14266 0.51376 0.26553 0.51442 0.28398 0.51124 0.32562 0.51740 0.25423 0.51242 0.31413 0.51845 0.27999 0.50842 0.26035 0.51321 0.28131 0.50975 0.28316 0.50867 0.26165 0.51297 0.27246 0.50987 0.29220 0.51700 0.25330 0.50857 0.25582 0.51246 0.25942 0.51061 0.24276 0.51351 0.27247 0.51619 0.26033 0.48585 0.16196 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 31 32 33 O 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 H H H -0.431143 -0.096116 -0.472085 0.213165 -0.306471 -0.307582 0.337888 0.169423 -0.697933 -0.673712 -0.450355 -0.855247 -0.427970 -0.206438 0.220714 0.201595 0.163142 0.228364 0.173454 0.201560 0.231229 0.205477 0.207096 0.229678 0.214573 0.197934 0.229704 0.235609 0.228122 0.246631 0.214021 0.223478 0.352195 0.00000 2.70297098e-01 -8.18449323e-02 2.58843210e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6870 -0.2080 0.0658 0.7208 -82.5297 -78.7765 -84.5023 -3.9402 0.1060 -6.2712 -0.5935 3.1596 -2.5661 -3.9402 0.1060 -6.2712 38.2477 -35.2363 -2.5322 22.9923 -11.1520 -11.4910 11.4034 -15.4691 15.4664 -11.2792 -2561.1812 -687.9023 -936.5215 9.6592 -40.7362 30.4773 79.3901 9.1784 102.1036 -557.4632 -616.6965 -246.4299 25.9869 12.8354 7.5145 0 -597.8217048 4.081E-9 1.404E-5 -0.441281,2.3491024,-1.9078214,-2.9294436,0.0788395,-4.6624872 C01 [X(C12H19N1O1)] 0.2702971 -0.0818449 0.0258843 @ 0.000026622 0.000002863 -0.000012354 -0.000055224 0.000022831 0.000006108 -0.000015553 -0.000008108 -0.000018430 0.000022177 0.000010525 -0.000008229 -0.000012252 -0.000029987 0.000024846 0.000064728 -0.000008274 -0.000022269 -0.000021144 -0.000016684 -0.000000673 -0.000011911 0.000004944 0.000003960 0.000010510 0.000032065 0.000018627 -0.000023810 -0.000002977 0.000034950 -0.000007006 -0.000012215 -0.000011882 0.000016571 0.000003874 0.000021055 0.000002227 -0.000000420 0.000007990 -0.000000809 0.000000698 -0.000003264 -0.000000954 -0.000004405 -0.000000508 0.000018288 0.000004052 0.000009410 -0.000005901 0.000006449 -0.000002518 0.000002316 -0.000003091 -0.000006166 -0.000010879 0.000000430 0.000005399 -0.000002745 0.000003874 -0.000003668 -0.000011048 -0.000003188 -0.000011985 -0.000001131 -0.000000781 -0.000003147 0.000003760 0.000005977 0.000004124 0.000007101 0.000001474 -0.000001611 0.000007461 -0.000002961 -0.000005337 0.000010972 -0.000000085 -0.000010047 -0.000003228 -0.000000367 0.000006253 -0.000001755 -0.000001380 -0.000005905 -0.000003466 -0.000000078 0.000004024 0.000008884 -0.000000247 0.000000915 -0.000002544 -0.000001629 -0.000011918 -0.000003430 -0.000003468 -0.000001707 -0.000006829 0.000000289 -0.000006045 174.13449999999995 AuxInfo=1/0/N:9,10,12,5,6,14,11,13,3,7,4,8,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:33ONCC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s5;s6;s7;s7;s8;s11s13;s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000245711 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,10,12,5,6,14,11,13,3,7,4,8,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:33ONCC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s5;s6;s7;s7;s8;s11s13;s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11359.inp" -scrdir="/scratch/" chk=000245711-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245711 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 16 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000192 0.000062 0.135724 0.030049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.337561e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.4143400787 178 412 178 53 53 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 33 33 33 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 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,10,12,5,6,14,11,13,3,7,4,8,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:33ONCC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s5;s6;s7;s7;s8;s11s13;s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.189126 0.000000 2.789741 1.494356 0.000000 2.412656 2.518197 1.521652 0.000000 4.304373 1.484267 2.475872 3.077236 0.000000 4.021980 1.486473 2.462743 3.811825 2.486967 0.000000 3.711967 3.545584 2.593881 1.426125 3.586439 4.888724 0.000000 1.408249 3.219949 2.531891 1.422800 3.970390 4.421954 2.444331 0.000000 5.062297 2.529837 3.842799 4.334001 1.540996 3.119459 4.874601 4.915235 0.000000 3.699534 2.526891 3.136751 4.349928 3.825992 1.541593 5.649972 4.551750 4.298993 0.000000 4.209583 4.739394 3.882007 2.461863 4.708608 6.147309 1.420642 2.802799 5.792217 6.795038 0.000000 4.984757 3.949976 3.059098 2.574903 3.674208 5.109772 1.522803 3.858896 5.067455 6.134865 2.532116 0.000000 2.457667 4.508253 3.851695 2.480811 5.012637 5.787361 2.846074 1.414066 5.829957 5.918546 2.441992 4.367590 0.000000 3.733143 5.131032 4.374587 2.854291 5.314800 6.524990 2.464164 2.435174 6.211836 6.910894 1.410559 3.841434 1.410083 0.000000 2.485263 2.100002 1.103250 2.139859 3.397961 2.548848 3.364995 2.687979 4.620081 2.666692 4.532095 3.938376 4.065869 4.815412 0.000000 3.848683 2.162976 1.118011 2.177075 2.730500 2.839923 2.718376 3.438051 4.234644 3.741800 4.124666 2.598870 4.638944 4.906304 1.786899 0.000000 5.173775 2.168937 2.867327 3.665172 1.124117 2.753325 3.947089 4.782306 2.191223 4.259656 5.176977 3.585170 5.842503 5.999936 3.790063 2.668661 0.000000 4.174546 2.092769 2.566803 2.588892 1.105244 3.405609 2.779248 3.506846 2.154923 4.603850 3.752778 2.982790 4.327155 4.419396 3.612294 2.841617 1.790031 0.000000 4.732874 2.163969 2.664825 4.160782 2.929789 1.122556 5.073475 5.001186 3.786675 2.191867 6.435498 5.002890 6.382106 6.992115 2.729306 2.594640 2.766469 3.826748 0.000000 4.794787 2.105104 3.390290 4.614565 2.558704 1.104328 5.602809 5.188818 2.640767 2.158959 6.817575 5.760249 6.484362 7.195218 3.616326 3.726173 2.787812 3.617753 1.783214 0.000000 4.600087 2.749114 4.042042 4.303908 2.178569 3.459245 4.973322 4.562223 1.104058 4.317688 5.714035 5.473113 5.364885 5.883980 4.711945 4.678434 3.107268 2.513152 4.342911 3.060888 0.000000 5.601054 2.885736 4.320445 5.089408 2.215322 2.915332 5.754698 5.667293 1.104874 4.050103 6.771484 5.861701 6.699335 7.186917 4.944626 4.651863 2.559886 3.098910 3.536640 2.095056 1.788799 0.000000 5.938813 3.471765 4.627696 4.948531 2.183362 4.128665 5.210545 5.603386 1.106074 5.384188 6.013389 5.236688 6.359500 6.534507 5.516592 4.878490 2.529334 2.460592 4.655974 3.619574 1.795602 1.781692 0.000000 3.366201 2.760518 3.542204 4.469267 3.992533 2.178720 5.826038 4.376784 4.190707 1.103284 6.818571 6.520531 5.636713 6.741840 3.146268 4.363554 4.660660 4.680684 3.106606 2.509994 3.935298 4.002924 5.295990 0.000000 3.281200 2.850313 2.902996 4.045378 4.294637 2.210536 5.374118 4.181740 5.038253 1.104244 6.488534 5.924681 5.548139 6.565999 2.092212 3.500778 4.706315 4.902833 2.570717 3.098669 5.035575 4.950380 6.103034 1.780688 0.000000 4.749084 3.474362 4.115211 5.412097 4.630236 2.186806 6.677619 5.648244 4.958980 1.106465 7.864250 7.044655 7.014728 8.011649 3.612341 4.557104 4.908692 5.516127 2.520370 2.480689 5.057804 4.485482 6.016107 1.799914 1.785906 0.000000 5.304951 5.611032 4.766304 3.450480 5.384577 7.014670 2.176717 3.898494 6.447832 7.771593 1.095746 2.712348 3.433597 2.173988 5.476331 4.826309 5.713798 4.370304 7.217877 7.644283 6.452855 7.455103 6.511051 7.840398 7.481549 8.821765 0.000000 5.212734 4.212686 3.094671 2.927937 4.192804 5.147823 2.187346 4.235059 5.688163 6.084671 3.248017 1.106406 4.877840 4.475766 3.768063 2.364664 3.955119 3.729997 4.842062 5.914419 6.156353 6.347946 5.965995 6.621666 5.742967 6.916445 3.449215 0.000000 5.857629 4.977290 4.144388 3.479338 4.533455 6.172123 2.170249 4.614412 5.808054 7.224644 2.599119 1.103326 4.841050 4.008883 5.012452 3.693150 4.405759 3.722364 6.061840 6.764373 6.204958 6.663681 5.805851 7.574748 7.018902 8.139555 2.309596 1.782470 0.000000 5.237045 3.508220 2.996084 2.899281 2.914593 4.596353 2.195253 4.251649 4.258961 5.820076 3.303725 1.104998 4.924068 4.535105 4.012416 2.465071 2.637198 2.335033 4.466631 5.088628 4.825406 5.005650 4.342192 6.228935 5.797630 6.667474 3.520340 1.776191 1.784314 0.000000 2.709649 5.256332 4.717253 3.472082 5.849060 6.440581 3.944238 2.185546 6.505308 6.362624 3.440592 5.465578 1.098247 2.182919 4.774829 5.590454 6.755796 5.228463 7.126217 7.103875 5.893647 7.334396 7.070181 5.933651 5.978897 7.431295 4.344920 5.952000 5.917000 6.007241 0.000000 4.625582 6.188888 5.469985 3.949823 6.303258 7.592679 3.455657 3.429975 7.102090 7.947297 2.178677 4.710353 2.173661 1.095567 5.888735 5.984947 6.995321 5.360176 8.082398 8.231520 6.712239 8.110763 7.343185 7.717188 7.597982 9.050555 2.506799 5.362847 4.679599 5.434089 2.511766 0.000000 0.989346 4.086683 3.775794 3.250128 5.140315 4.870788 4.422943 1.982213 5.738410 4.384104 4.663666 5.796358 2.498631 3.898617 3.439156 4.830367 6.071490 4.959943 5.643689 5.568188 5.128710 6.283467 6.592299 3.874217 3.975679 5.375151 5.743678 6.067731 6.592599 6.102453 2.322544 4.618270 0.000000 C12H19NO 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 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,10,12,5,6,14,11,13,3,7,4,8,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:33ONCC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s5;s6;s7;s7;s8;s11s13;s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9466663 0.4701252 0.3896067 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= 7503 NPrTT= 37479 LenC2= 7096 LenP2D= 23642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.515391347190 -597.630894659060 -0.115503311870 -597.811569871625 -0.180675212565 -597.816002603672 -0.004432732046 -597.821399655778 -0.005397052106 -597.821675200256 -0.000275544478 -597.821694012485 -0.000018812229 -597.821696600060 -0.000002587576 -597.821755971660 -0.000059371599 -597.821756331982 -0.000000360322 -597.821756313902 0.000000018080 -597.821756430899 -0.000000116997 -597.821756433916 -0.000000003016 -597.821756434128 -0.000000000212 -597.821756434199 -0.000000000071 -597.821756434194 0.000000000006 -597.821756434 16 5.946792820489e+02 -3.229682270608e+03 1.117766892046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783537. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 2.39D+02 6.87D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 5.85D+01 1.86D+00. 99 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 1.69D-01 5.93D-02. 99 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 4.14D-05 6.53D-04. 45 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 3.92D-09 8.08D-06. 4 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 2.31D-13 3.62D-08. 2 vectors produced by pass 6 Test12= 6.62D-15 1.00D-09 XBig12= 2.01D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 447 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.112 -7.076 146.217 12.708 12.118 108.061 276.024 -23.502 267.798 34.516 36.144 180.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1890.900S Thu Feb 1 03:07:56 2018 -18.78532 -13.97246 -9.95996 -9.91215 -9.90895 -9.90539 -9.90528 -9.90347 -9.90313 -9.90182 -9.89241 -9.88807 -9.87289 -9.86859 -0.96345 -0.82225 -0.77139 -0.69937 -0.68218 -0.67348 -0.64351 -0.61853 -0.58988 -0.55059 -0.54667 -0.52590 -0.49033 -0.46811 -0.43610 -0.42741 -0.41102 -0.40643 -0.38807 -0.37710 -0.37347 -0.36318 -0.35230 -0.34991 -0.34179 -0.33656 -0.32605 -0.31692 -0.31372 -0.30547 -0.29960 -0.29698 -0.28512 -0.28139 -0.27746 -0.27237 -0.21131 -0.18896 -0.14609 -0.03390 -0.01923 0.03668 0.08395 0.09073 0.09324 0.09578 0.11166 0.11667 0.12775 0.13107 0.13700 0.14192 0.14640 0.15267 0.15759 0.15975 0.16826 0.17548 0.18015 0.18495 0.19019 0.19319 0.19849 0.20034 0.20335 0.21434 0.21940 0.22818 0.23274 0.24952 0.26165 0.26923 0.28378 0.28466 0.29360 0.29778 0.30316 0.31558 0.31815 0.32495 0.34295 0.34902 0.35131 0.36498 0.36837 0.37663 0.37808 0.39546 0.40253 0.40514 0.41195 0.41752 0.42887 0.43787 0.44119 0.45229 0.46786 0.47706 0.49185 0.50569 0.51464 0.52263 0.54872 0.56438 0.58377 0.59817 0.62935 0.63321 0.67018 0.70087 0.72615 0.73270 0.76420 0.77218 0.79891 0.84598 0.86866 0.88086 0.89847 0.90844 0.92896 0.94917 0.96124 0.96748 0.99914 1.01602 1.02430 1.04712 1.05875 1.07156 1.08556 1.10979 1.11096 1.13989 1.14752 1.16248 1.17987 1.18405 1.19304 1.19816 1.23770 1.24766 1.26039 1.29689 1.34879 1.38936 1.43794 1.45585 1.60393 1.76019 22.32406 22.52667 22.55586 22.57762 22.59629 22.64072 22.64811 22.66364 22.67662 22.68232 22.71336 22.80216 31.56107 41.53456 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 31 32 33 O 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 H H H -0.431055 -0.096148 -0.471755 0.212965 -0.306505 -0.307513 0.337998 0.169277 -0.697854 -0.673818 -0.450335 -0.855258 -0.428034 -0.206390 0.220702 0.201486 0.163135 0.228371 0.173462 0.201550 0.231211 0.205458 0.207089 0.229708 0.214601 0.197940 0.229687 0.235601 0.228128 0.246621 0.214015 0.223463 0.352198 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 O N C C C C C C C C C C C C -0.078857 -0.096148 -0.049567 0.212965 0.085001 0.067498 0.337998 0.169277 -0.054097 -0.031569 -0.220648 -0.144907 -0.214020 0.017073 0.00000 2.73771414e-01 6.02006621e-02 4.32721362e-02 1.67112319e+02 -7.07586119e+00 1.46216523e+02 1.27075559e+01 1.21177684e+01 1.08061025e+02 -16.9202 -2.9854 -0.0006 -0.0002 0.0005 14.2239 27.2345 48.3484 67.2045 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 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|A|A|A|A|A|A|A|A|A 26.8827 48.2823 67.1061 70.2443 111.5864 142.5650 147.8586 183.6562 200.0244 221.9260 227.8103 272.1615 299.7313 309.6726 331.4399 348.9191 364.1404 431.8108 463.4322 473.5795 503.0146 529.9176 547.5161 571.4981 679.5047 714.8912 755.8432 776.0629 794.9758 810.4246 827.5464 858.6187 876.9120 927.2714 955.3966 977.9698 985.1182 1027.9549 1044.2445 1056.0404 1074.5462 1086.2220 1090.1657 1113.3262 1150.3102 1170.8076 1180.6128 1194.8064 1212.7552 1246.1654 1264.0764 1276.7937 1281.7465 1284.2584 1359.0175 1364.3285 1370.9786 1385.4003 1387.7214 1390.0936 1402.0013 1448.6727 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