Gaussian 09 GINC-KIMIK2020 CBGUSER 000291013 EM64L-G09RevD.01 11-Apr-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 274.21209999999985 0 1 AuxInfo=1/0/N:16,22,20,21,14,13,12,11,10,18,19,9,8,15,7,17,5,6,4,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s5;s6;s5;s7;s7;s8s10;s9;s11s13;s1s2;s15;s4;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31646.inp" -scrdir="/scratch/" chk=000291013.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 000291013 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 16 14 14 14 12 12 12 12 12 12 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 15.9949146 14.0030740 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 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 0 2 2 2 0 0 0 0 0 0 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 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 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 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 15 3 6 15 4 17 6 7 9 8 10 11 12 23 13 24 12 25 14 26 27 14 28 29 16 30 31 32 18 19 20 33 21 34 22 35 22 36 37 1.208 1.3651 1.4673 1.4543 1.2619 1.4407 1.438 1.4205 1.4304 1.3764 1.4317 1.4318 1.4237 1.0893 1.3727 1.0892 1.3718 1.0893 1.372 1.0889 1.0895 1.4251 1.0888 1.0889 1.4925 1.1017 1.1015 1.1017 1.4061 1.4088 1.3968 1.0887 1.395 1.0912 1.3984 1.0894 1.4 1.0897 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 3 3 6 2 3 6 6 7 2 2 5 5 5 10 6 6 12 5 5 13 7 7 12 7 7 14 8 8 10 9 9 14 11 11 13 1 1 2 15 15 15 30 30 31 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 15 15 4 17 7 9 9 5 8 8 10 11 11 12 23 23 13 24 24 12 25 25 14 26 26 10 27 27 14 28 28 13 29 29 2 16 16 30 31 32 31 32 32 18 19 19 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 123.3754 117.442 119.1811 117.3481 117.9612 117.6475 123.3091 119.0433 119.4623 118.6908 121.8468 119.7846 119.1712 121.0442 119.5441 121.3056 119.1499 120.5281 118.9654 120.5065 120.651 118.5525 120.7965 120.5164 118.5757 120.9078 120.5247 118.4564 121.0188 120.449 120.8146 118.7364 120.2919 120.943 118.7651 117.411 125.4593 117.1294 112.2207 112.0522 110.4038 106.2728 107.8341 107.8201 124.5266 114.7428 120.6484 119.2771 120.3602 120.3621 119.2139 119.8583 120.9274 120.3565 119.6896 119.9539 120.4017 119.6919 119.9062 120.1014 119.9952 119.9033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 15 3 3 15 15 3 3 6 6 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 11 11 5 5 10 10 6 6 23 23 5 5 24 24 7 7 25 25 7 7 26 26 9 9 28 28 1 1 1 2 2 2 4 4 19 19 4 4 18 18 17 17 33 33 17 17 34 34 18 18 35 35 19 19 36 36 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 6 6 6 6 15 15 15 15 4 17 17 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 4 5 8 5 8 1 16 1 16 17 18 19 2 8 2 8 10 11 10 11 13 24 13 24 12 23 12 23 12 25 12 25 14 26 14 26 10 27 10 27 14 28 14 28 8 27 8 27 13 29 13 29 11 29 11 29 30 31 32 30 31 32 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37 0.2385 -179.3044 -85.3542 94.7681 94.181 -85.6966 -178.9221 0.9036 1.5152 -178.6591 -179.2502 29.0118 -154.2788 -179.4919 0.3818 0.4496 -179.6767 -0.1229 179.8597 179.9331 -0.0844 -179.8827 0.2279 0.058 -179.8315 179.4293 -0.3095 -0.4453 179.8159 -0.0616 179.8951 179.9562 -0.0872 0.0437 -179.8954 -179.974 0.087 0.2476 -179.7191 179.9921 0.0253 0.0105 179.9685 179.8983 -0.1437 0.0044 179.9702 -179.9513 0.0146 0.025 -179.9348 179.9626 0.0029 -0.0529 179.9078 179.9883 -0.0511 -121.5737 118.9498 -1.2468 58.6162 -60.8602 178.9431 176.6127 -3.1323 0.0867 -179.6583 -177.1542 2.648 -0.3052 179.497 0.1695 -179.8302 179.9145 -0.0852 0.2696 -179.8853 -179.5304 0.3147 -0.2056 179.9292 179.7941 -0.0711 -0.0175 179.8479 -179.8622 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11536 LenP2D= 36827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.90D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00496 0.00798 0.00859 0.00980 0.01055 0.01630 0.01672 0.01706 0.01719 0.01747 0.01834 0.01894 0.01939 0.01972 0.01990 0.02019 0.02065 0.02071 0.02076 0.02094 0.02100 0.02101 0.02104 0.02114 0.02121 0.02128 0.02135 0.02177 0.02250 0.02277 0.03555 0.07338 0.07559 0.08355 0.14805 0.15957 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16033 0.16175 0.16381 0.21354 0.22001 0.22003 0.22084 0.22258 0.22692 0.23534 0.23652 0.24378 0.24572 0.24937 0.25001 0.25010 0.25046 0.25690 0.26685 0.31888 0.33496 0.33522 0.33539 0.34643 0.34684 0.34852 0.34871 0.34885 0.34895 0.34905 0.34918 0.34937 0.34948 0.34962 0.34991 0.35211 0.36307 0.37037 0.37555 0.38343 0.38881 0.39514 0.39769 0.41065 0.41242 0.41633 0.41846 0.42733 0.45098 0.45574 0.45926 0.47325 0.48140 0.48580 0.49786 0.53039 0.54190 0.75912 0.98426 RFO step: Lambda=-1.58089926D-06. 1 2 3 0.00172848 0.00000179 0.00000000 0.00000126 0.00000084 0.00000084 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 R34 R35 R36 R37 R38 R39 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 A59 A60 A61 A62 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.37598 2.65198 2.75469 2.70120 2.45909 2.71259 2.71482 2.73779 2.70736 2.63325 2.70978 2.71080 2.69849 2.06852 2.63809 2.06942 2.63739 2.07203 2.63725 2.07213 2.06901 2.70502 2.07003 2.06996 2.87055 2.08469 2.08505 2.07917 2.69064 2.68139 2.66053 2.06802 2.66623 2.06871 2.67967 2.07092 2.67251 2.06972 2.07021 2.14632 2.02947 2.10736 1.97114 1.99165 2.05975 2.14594 2.07749 2.08855 2.07407 2.12056 2.08448 2.07665 2.12205 2.09661 2.08754 2.09900 2.10513 2.08095 2.09711 2.10805 2.07411 2.10102 2.10845 2.07215 2.10257 2.09692 2.08401 2.10226 2.10304 2.09494 2.08521 2.09561 2.09971 2.08787 2.08603 2.16024 2.03692 1.94360 1.94012 1.88122 1.86451 1.91776 1.91695 2.18942 2.00085 2.09291 2.08608 2.08483 2.11226 2.09688 2.06302 2.12328 2.10451 2.08946 2.08922 2.09475 2.09152 2.09691 2.09123 2.09453 2.09742 0.00480 3.13842 -1.46433 1.67376 1.68558 -1.45951 3.13625 -0.00579 -0.01313 3.12802 -3.13917 0.02929 -3.11788 3.13814 0.00015 -0.00819 3.13700 -0.00013 3.13862 -3.13717 0.00157 -3.13732 0.00322 -0.00052 3.14002 -3.14025 0.00958 -0.00222 -3.13558 0.00225 3.13918 -3.13642 0.00051 -0.00103 -3.13976 3.13766 -0.00108 0.00433 -3.13549 3.13764 -0.00219 -0.00112 3.14027 3.14154 -0.00026 -0.00434 3.13546 -3.14120 -0.00140 -0.00060 -3.13992 3.13809 -0.00123 0.00169 3.14103 -3.13969 -0.00036 -2.11240 2.09393 -0.00769 1.02966 -1.04719 3.13437 3.13639 -0.00319 0.00064 -3.13894 -3.13759 0.00549 -0.00123 -3.14135 0.00004 -3.14055 3.13958 -0.00100 0.00115 -3.14091 3.14121 -0.00085 -0.00012 -3.14100 3.14046 -0.00042 -0.00047 3.14041 3.14159 -0.00072 0.00044 0.00019 -0.00009 -0.00005 0.00057 0.00020 -0.00002 0.00012 -0.00005 0.00007 -0.00002 -0.00004 -0.00004 0.00003 0.00012 0.00001 0.00011 0.00003 0.00012 0.00003 0.00001 -0.00003 0.00003 0.00002 0.00005 0.00002 0.00000 -0.00002 0.00020 -0.00008 -0.00001 -0.00002 0.00000 0.00003 0.00006 0.00002 0.00004 0.00001 0.00003 0.00014 -0.00009 -0.00004 0.00038 0.00017 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00013 0.00004 -0.00017 -0.00012 -0.00005 -0.00005 0.00007 0.00008 0.00008 0.00012 -0.00007 -0.00006 0.00003 -0.00003 0.00000 0.00005 -0.00005 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00015 -0.00001 0.00000 0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00004 0.00006 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00042 0.00037 -0.00017 -0.00046 0.00088 0.00002 -0.00013 0.00019 -0.00015 0.00010 -0.00013 -0.00014 -0.00021 0.00001 0.00006 -0.00001 0.00007 -0.00001 0.00007 -0.00001 -0.00003 -0.00019 -0.00002 -0.00002 0.00020 -0.00005 0.00002 -0.00009 0.00018 -0.00002 -0.00018 -0.00002 -0.00004 0.00002 0.00004 -0.00003 -0.00011 -0.00002 -0.00002 0.00005 -0.00006 0.00001 0.00044 0.00000 -0.00003 0.00004 -0.00001 0.00013 -0.00015 0.00001 -0.00005 -0.00007 0.00012 0.00004 -0.00022 0.00018 0.00003 0.00010 -0.00013 0.00006 0.00008 -0.00015 0.00006 0.00011 -0.00017 -0.00004 0.00018 -0.00015 -0.00001 -0.00017 0.00018 0.00000 -0.00017 0.00017 0.00008 -0.00040 0.00030 -0.00012 -0.00031 -0.00025 0.00016 0.00036 0.00017 0.00028 -0.00015 -0.00014 0.00003 -0.00012 0.00009 0.00010 -0.00005 -0.00005 0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00029 0.00025 -0.00150 -0.00149 -0.00146 -0.00145 0.00069 -0.00087 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0.00015 -0.00025 0.00010 -0.00010 0.00003 0.00006 0.00002 0.00000 -0.00002 0.00000 0.00012 -0.00011 -0.00062 -0.00108 0.00093 0.00137 0.00141 0.00185 0.00020 -0.00132 -0.00025 -0.00177 0.00173 -0.00067 -0.00004 0.00019 -0.00026 0.00003 -0.00042 0.00006 -0.00007 0.00021 0.00008 0.00015 0.00015 -0.00001 0.00000 -0.00013 -0.00016 0.00032 0.00029 0.00009 0.00009 0.00022 0.00022 -0.00009 -0.00005 -0.00022 -0.00018 -0.00017 -0.00010 -0.00014 -0.00007 -0.00006 -0.00004 -0.00006 -0.00004 -0.00004 -0.00010 -0.00004 -0.00010 0.00003 0.00001 -0.00002 -0.00004 0.00005 0.00007 0.00003 0.00005 0.00016 0.00043 0.00015 0.00175 0.00202 0.00174 0.00058 0.00063 -0.00008 -0.00003 -0.00043 -0.00084 0.00017 -0.00025 0.00009 0.00028 0.00003 0.00023 -0.00026 -0.00008 0.00017 0.00035 -0.00018 -0.00001 -0.00037 -0.00020 0.00027 0.00010 0.00009 -0.00008 2.37649 2.65236 2.75443 2.70084 2.45979 2.71295 2.71476 2.73809 2.70724 2.63340 2.70971 2.71069 2.69836 2.06860 2.63832 2.06945 2.63762 2.07210 2.63748 2.07220 2.06903 2.70491 2.07009 2.07001 2.87072 2.08474 2.08505 2.07910 2.69108 2.68122 2.66048 2.06797 2.66622 2.06880 2.67980 2.07097 2.67257 2.06975 2.07027 2.14677 2.02903 2.10735 1.97172 1.99195 2.05980 2.14591 2.07746 2.08875 2.07400 2.12043 2.08444 2.07665 2.12208 2.09679 2.08730 2.09907 2.10512 2.08100 2.09706 2.10807 2.07416 2.10095 2.10847 2.07218 2.10253 2.09684 2.08409 2.10226 2.10309 2.09484 2.08525 2.09556 2.09967 2.08794 2.08647 2.16029 2.03642 1.94296 1.93973 1.88089 1.86484 1.91824 1.91753 2.18997 2.00051 2.09270 2.08623 2.08467 2.11229 2.09704 2.06278 2.12337 2.10441 2.08949 2.08929 2.09477 2.09152 2.09690 2.09123 2.09465 2.09730 0.00418 3.13734 -1.46340 1.67513 1.68699 -1.45766 3.13645 -0.00711 -0.01337 3.12625 -3.13744 0.02862 -3.11792 3.13833 -0.00012 -0.00816 3.13658 -0.00007 3.13855 -3.13696 0.00166 -3.13717 0.00337 -0.00052 3.14002 -3.14038 0.00942 -0.00190 -3.13529 0.00234 3.13927 -3.13620 0.00073 -0.00112 -3.13981 3.13744 -0.00125 0.00416 -3.13559 3.13750 -0.00226 -0.00118 3.14023 3.14148 -0.00030 -0.00438 3.13536 -3.14124 -0.00151 -0.00057 -3.13991 3.13807 -0.00127 0.00174 3.14110 -3.13967 -0.00031 -2.11224 2.09437 -0.00753 1.03141 -1.04517 3.13612 3.13697 -0.00256 0.00056 -3.13897 -3.13801 0.00465 -0.00107 -3.14159 0.00012 -3.14027 3.13962 -0.00077 0.00089 -3.14099 3.14137 -0.00050 -0.00030 -3.14101 3.14009 -0.00062 -0.00020 3.14051 -3.14151 -0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000572 0.000076 0.008511 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.383424e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 15 3 6 15 4 17 6 7 9 8 10 11 12 23 13 24 12 25 14 26 27 14 28 29 16 30 31 32 18 19 20 33 21 34 22 35 22 36 37 1.2573 1.4034 1.4577 1.4294 1.3013 1.4354 1.4366 1.4488 1.4327 1.3935 1.434 1.4345 1.428 1.0946 1.396 1.0951 1.3956 1.0965 1.3956 1.0965 1.0949 1.4314 1.0954 1.0954 1.519 1.1032 1.1034 1.1003 1.4238 1.4189 1.4079 1.0943 1.4109 1.0947 1.418 1.0959 1.4142 1.0952 1.0955 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0002|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 A59 A60 A61 A62 3 3 6 2 3 6 6 7 2 2 5 5 5 10 6 6 12 5 5 13 7 7 12 7 7 14 8 8 10 9 9 14 11 11 13 1 1 2 15 15 15 30 30 31 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 15 15 4 17 7 9 9 5 8 8 10 11 11 12 23 23 13 24 24 12 25 25 14 26 26 10 27 27 14 28 28 13 29 29 2 16 16 30 31 32 31 32 32 18 19 19 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 122.9753 116.2802 120.7429 112.938 114.113 118.0148 122.9533 119.0314 119.6653 118.8353 121.4991 119.432 118.9831 121.5847 120.1269 119.6074 120.264 120.6151 119.2295 120.1554 120.7821 118.8375 120.3798 120.8055 118.7257 120.4686 120.1446 119.4047 120.4506 120.4952 120.0313 119.4735 120.0697 120.3043 119.6259 119.5206 123.7726 116.7068 111.3599 111.1608 107.7859 106.8287 109.8796 109.8329 125.4443 114.64 119.9149 119.5239 119.4522 121.0239 120.1426 118.2025 121.6548 120.5794 119.717 119.7036 120.0203 119.8353 120.1444 119.8189 120.0079 120.1731 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 15 3 3 15 15 3 3 6 6 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 11 11 5 5 10 10 6 6 23 23 5 5 24 24 7 7 25 25 7 7 26 26 9 9 28 28 1 1 1 2 2 2 4 4 19 19 4 4 18 18 17 17 33 33 17 17 34 34 18 18 35 35 19 19 36 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 6 6 6 6 15 15 15 15 4 17 17 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 4 5 8 5 8 1 16 1 16 17 18 19 2 8 2 8 10 11 10 11 13 24 13 24 12 23 12 23 12 25 12 25 14 26 14 26 10 27 10 27 14 28 14 28 8 27 8 27 13 29 13 29 11 29 11 29 30 31 32 30 31 32 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 0.2749 179.8181 -83.8997 95.8996 96.5769 -83.6238 179.6939 -0.3317 -0.752 179.2224 -179.8611 1.6782 -178.6412 179.8024 0.0085 -0.4693 179.7369 -0.0074 179.8296 -179.7467 0.0902 -179.7553 0.1843 -0.0295 179.91 -179.9228 0.5489 -0.1273 -179.6556 0.1288 179.8619 -179.7037 0.0294 -0.0588 -179.8949 179.7745 -0.0617 0.2481 -179.6505 179.7733 -0.1253 -0.0641 179.924 179.9969 -0.0149 -0.2488 179.6487 -179.9777 -0.0802 -0.0342 -179.904 179.7992 -0.0707 0.097 179.9678 -179.8912 -0.0205 -121.0317 119.9736 -0.4404 58.995 -59.9996 179.5863 179.7017 -0.1829 0.0366 -179.848 -179.7705 0.3143 -0.0707 -179.9859 0.0021 -179.94 179.8848 -0.0573 0.0658 -179.9609 179.978 -0.0486 -0.007 -179.9661 179.935 -0.024 -0.0269 179.9321 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:16,22,20,21,14,13,12,11,10,18,19,9,8,15,7,17,5,6,4,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s5;s6;s5;s7;s7;s8s10;s9;s11s13;s1s2;s15;s4;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278476 0.000000 3.490328 1.365128 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13245 0.85920 0.97509 0.83921 1.08993 1.25476 1.06329 0.20836 0.39389 0.36155 1.15932 0.83076 0.82906 0.79001 0.91171 1.00501 1.12433 0.09942 0.20038 0.39812 1.15990 0.83004 0.90004 0.86071 0.92824 1.01840 0.90721 0.13506 0.02047 0.24134 1.15975 0.83019 0.88413 0.85257 1.02726 0.97439 0.90000 0.22629 0.02894 0.26300 1.17431 0.81371 0.75691 0.44719 0.85130 0.85390 0.92006 -0.00948 0.00957 -0.08434 1.17432 0.81385 0.75994 0.34056 0.81265 0.84509 0.92490 -0.00227 -0.01835 -0.05554 1.17432 0.81377 0.75582 0.44496 0.84924 0.85518 0.91897 -0.06559 -0.02655 -0.11160 1.17436 0.81399 0.75596 0.54307 0.84691 0.85967 0.92124 0.18785 0.20083 0.07180 1.17433 0.81398 0.75344 0.53128 0.86101 0.86400 0.90909 0.21307 0.17358 0.06832 1.17436 0.81395 0.75428 0.55682 0.85562 0.86025 0.91167 0.21386 0.20807 0.11087 1.17435 0.81396 0.75364 0.54158 0.85094 0.84873 0.92983 0.20559 0.17803 0.13157 1.17436 0.81412 0.75408 0.52203 0.84059 0.84859 0.93900 0.10270 0.08713 0.15082 1.17438 0.81410 0.75497 0.52298 0.83847 0.84695 0.93774 0.10812 0.09487 0.16992 1.17438 0.81412 0.75462 0.52303 0.84245 0.85436 0.92700 0.14366 0.17970 0.02871 1.17457 0.81404 0.80236 0.21319 0.89808 0.82332 0.76279 0.05368 0.09121 0.12916 1.17415 0.81428 0.72823 0.69758 0.91581 0.91766 0.92254 0.17539 0.21709 0.20941 1.17440 0.81404 0.77178 0.33656 0.83901 0.93970 0.80484 0.02888 -0.14147 0.21799 1.17435 0.81409 0.75414 0.51945 0.91685 0.94907 0.76641 0.02904 0.17667 0.23568 1.17438 0.81406 0.75652 0.53989 0.94667 0.92173 0.75395 0.10186 0.12042 0.22966 1.17439 0.81414 0.75707 0.50876 0.93422 0.93026 0.75622 0.07087 0.01298 0.24316 1.17439 0.81415 0.75724 0.50465 0.91965 0.94625 0.75653 -0.05701 0.13960 0.24385 1.17439 0.81415 0.75732 0.51689 0.94256 0.92051 0.75595 0.13161 -0.00562 0.23996 0.51589 0.23620 0.51801 0.23886 0.51871 0.23758 0.51907 0.23884 0.51829 0.24874 0.51903 0.24830 0.51908 0.24796 0.50333 0.24366 0.50359 0.24739 0.50521 0.24605 0.51509 0.23116 0.51295 0.22765 0.51849 0.24996 0.51842 0.24814 0.51878 0.24700 2.1125 1.2930 0.1323 2.4803 -116.6542 -120.0593 -118.5880 -14.1466 3.9216 2.0429 1.7796 -1.6255 -0.1542 -14.1466 3.9216 2.0429 66.1439 22.1980 -9.1447 34.9328 64.6116 -16.8551 -42.2623 -3.8733 7.1796 -4.6428 -5796.7765 -2330.8729 -1048.1032 -128.4668 51.4827 -102.8758 -29.6605 18.9529 24.3794 -1355.2165 -1284.6780 -565.8576 13.9292 -12.0622 -52.9241 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 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:16,22,20,21,14,13,12,11,10,18,19,9,8,15,7,17,5,6,4,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s5;s6;s5;s7;s7;s8s10;s9;s11s13;s1s2;s15;s4;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322751 0.000000 3.558685 1.403369 0.000000 4.575866 2.255276 1.301292 0.000000 3.570651 2.502359 3.351413 3.299283 0.000000 2.798654 1.457720 2.514213 2.704049 1.436623 0.000000 4.619031 3.812877 4.660536 4.388872 1.448779 2.473471 0.000000 3.359059 2.454792 3.397706 3.440810 2.469312 1.393456 2.846624 0.000000 3.946343 2.938132 3.507279 3.553939 1.432675 2.521031 2.483159 3.792181 0.000000 4.968910 4.285740 5.184444 4.872476 2.489356 2.828257 1.433954 2.447165 3.791129 0.000000 5.693855 4.986178 5.732441 5.389555 2.484108 3.782982 1.434496 4.281009 2.839129 2.503746 0.000000 4.447459 3.771565 4.682723 4.488239 2.860817 2.445056 2.460179 1.427979 4.293082 1.395648 3.777390 0.000000 5.143621 4.333981 4.826671 4.719359 2.457343 3.788048 2.847448 4.926462 1.396018 4.281274 2.449187 5.126758 0.000000 5.914560 5.195341 5.803912 5.528951 2.852039 4.287855 2.460872 5.127481 2.454797 3.777412 1.395573 4.921037 1.431437 0.000000 1.257315 1.429412 2.406037 3.552416 3.438856 2.509675 4.713526 3.293716 3.683430 5.164992 5.826486 4.596614 5.012130 5.951949 0.000000 2.451877 2.510448 2.735248 4.036307 4.761508 3.869746 6.119681 4.641751 4.736544 6.627167 7.170206 6.012610 6.020468 7.133344 1.519028 0.000000 5.835458 3.563854 2.297845 1.435442 4.633014 4.139072 5.659719 4.793190 4.681346 6.150864 6.528367 5.783021 5.691016 6.545489 4.703874 4.821329 0.000000 6.250931 4.195944 2.793110 2.541305 5.710644 5.116403 6.876711 5.818000 5.592379 7.409793 7.748139 6.954899 6.627742 7.644851 5.017766 4.687422 1.423824 0.000000 6.978281 4.657321 3.561412 2.402539 5.162296 4.882226 5.911827 5.386210 5.267143 6.332773 6.633174 6.103116 6.056598 6.700155 5.930170 6.197533 1.418929 2.460842 0.000000 7.652087 5.598170 4.196876 3.799520 6.977420 6.457737 8.071019 7.106849 6.799344 8.596420 8.858405 8.172328 7.713333 8.704273 6.412954 5.982213 2.446447 1.407891 2.825257 0.000000 8.259145 5.955813 4.746745 3.715550 6.543334 6.280072 7.274997 6.764799 6.540466 7.696477 7.910460 7.469115 7.234961 7.895366 7.151396 7.226357 2.452473 2.837538 1.410907 2.450561 0.000000 8.556254 6.351607 5.003098 4.261940 7.340624 6.958666 8.250890 7.520861 7.216071 8.728745 8.936936 8.403197 7.987653 8.822021 7.360550 7.138607 2.830980 2.454427 2.446894 1.418018 1.414233 0.000000 3.420482 2.657309 3.457124 3.649499 3.456325 2.155704 3.941227 1.094615 4.674135 3.437689 5.375591 2.193820 5.898553 6.195410 3.281761 4.440874 4.882435 5.746815 5.575764 7.016991 6.883509 7.517242 0.000000 3.661506 2.589363 2.950205 3.260603 2.187236 2.760208 3.474274 4.147431 1.095088 4.672244 3.934210 4.937455 2.164260 3.449091 3.168345 3.948467 4.273537 4.951465 5.080038 6.175071 6.283040 6.759137 4.845614 0.000000 5.959866 5.382206 6.257513 5.867087 3.477467 3.924723 2.185222 3.445308 4.665256 1.096473 2.726711 2.167467 4.913948 4.116732 6.235108 7.709760 7.083500 8.388114 7.122664 9.523850 8.440211 9.554253 4.349427 5.623436 0.000000 6.572499 5.951126 6.715234 6.299814 3.473089 4.655084 2.184520 4.911590 3.935640 2.724978 1.096524 4.115082 3.448464 2.168385 6.789481 8.178089 7.411020 8.686061 7.388680 9.758969 8.633907 9.743046 5.990084 5.030724 2.487441 0.000000 5.165514 4.638303 5.500233 5.287149 3.955577 3.429766 3.455421 2.184742 5.387919 2.166886 4.667522 1.094871 6.197234 5.898257 5.375333 6.743076 6.502615 7.656007 6.752695 8.827387 8.064851 9.014549 2.517217 6.014576 2.505043 4.821790 0.000000 5.731452 4.983982 5.324214 5.278087 3.450752 4.680117 3.942793 5.905645 2.163204 5.376658 3.434925 6.198317 1.095411 2.189047 5.538801 6.345079 6.080525 6.864230 6.463705 7.862879 7.521248 8.163430 6.827576 2.494356 5.990940 4.346102 7.275969 0.000000 6.913738 6.263887 6.824283 6.512479 3.947323 5.383230 3.455571 6.197760 3.440067 4.666454 2.165686 5.897541 2.190676 1.095378 6.982224 8.120280 7.437498 8.519822 7.495532 9.506330 8.608233 9.552571 7.273385 4.344861 4.821877 2.504303 6.824967 2.511886 0.000000 3.180904 2.811535 2.684431 3.918573 4.855000 4.203219 6.285365 5.197071 4.525644 6.988046 7.191557 6.537637 5.713629 6.958315 2.178332 1.103171 4.516012 4.246520 5.896424 5.476307 6.834774 6.661121 5.147730 3.571761 8.075277 8.250671 7.365087 5.872139 7.883777 0.000000 3.173402 2.815604 2.700709 3.931471 5.281563 4.197920 6.604094 4.756959 5.415213 6.959570 7.755386 6.178972 6.754991 7.823122 2.175982 1.103359 4.533249 4.255179 5.920091 5.487132 6.858618 6.679501 4.342599 4.666626 8.043048 8.736196 6.801157 7.134725 8.844094 1.771771 0.000000 2.554065 3.411928 3.821053 5.119453 5.482048 4.637512 6.783530 5.326759 5.434089 7.264217 7.799540 6.644151 6.647564 7.746244 2.130503 1.100252 5.919076 5.725882 7.297656 6.977510 8.314997 8.180025 5.086196 4.667660 8.317726 8.786022 7.326152 6.926280 8.701392 1.803609 1.803248 0.000000 5.656552 3.861354 2.520229 2.802718 5.729313 5.022205 7.016373 5.778584 5.568583 7.571442 7.947086 7.043679 6.696227 7.814537 4.399640 3.812665 2.181092 1.094349 3.448351 2.183557 3.931818 3.451593 5.624533 4.790046 8.607440 8.937142 7.760269 6.902780 8.724627 3.349977 3.345412 4.794729 0.000000 6.977555 4.682107 3.849752 2.557445 4.701284 4.570716 5.220136 4.965410 4.957291 5.568031 5.886679 5.457402 5.643642 6.078286 6.061309 6.580754 2.163314 3.440680 1.094715 3.919578 2.193219 3.449920 5.293383 5.002097 6.264481 6.546803 6.086929 6.166343 6.852843 6.366786 6.393556 7.670378 4.334617 0.000000 8.170241 6.279403 4.884909 4.703271 7.847299 7.278739 9.011084 7.949264 7.599557 9.557826 9.807704 9.087848 8.526207 9.596346 6.913780 6.255600 3.440407 2.170895 3.921130 1.095883 3.441789 2.179856 7.786061 6.874873 10.514389 10.740136 9.736707 8.599634 10.391460 5.700512 5.705073 7.161532 2.515200 5.015455 0.000000 9.152241 6.831650 5.702825 4.576700 7.145330 6.990050 7.707272 7.393453 7.177749 8.075137 8.237516 7.934210 7.739218 8.254702 8.091237 8.258366 3.443822 3.932787 2.174357 3.444798 1.095250 2.180670 7.564852 7.039462 8.710636 8.859743 8.474875 8.032395 8.887423 7.879727 7.906606 9.352852 5.027061 2.530377 4.348404 0.000000 9.625395 7.438712 6.080107 5.357077 8.410862 8.052134 9.292349 8.594697 8.249323 9.765196 9.930395 9.450666 8.959709 9.782287 8.418206 8.121563 3.926481 3.444230 3.440368 2.182826 2.181190 1.095506 8.570503 7.784605 10.560471 10.711878 10.033188 9.079525 10.463753 7.610818 7.629017 9.138786 4.355137 4.360617 2.508930 2.514864 0.000000 0.3924285 0.1888628 0.1589032 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= 241 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11554 LenP2D= 36819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.99D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -932.702773451171 -932.389000698466 0.313772752706 -933.002639060268 -0.613638361802 -933.100353823998 -0.097714763730 -933.106511775534 -0.006157951536 -933.112661982003 -0.006150206469 -933.113304995418 -0.000643013415 -933.113356408395 -0.000051412977 -933.113365574738 -0.000009166343 -933.113306002518 0.000059572220 -933.113305794724 0.000000207794 -933.113306466823 -0.000000672098 -933.113306545111 -0.000000078288 -933.113306584689 -0.000000039578 -933.113306587446 -0.000000002757 -933.113306587808 -0.000000000362 -933.113306587890 -0.000000000082 -933.113306587893 -0.000000000003 -933.113306588 18 9.293493188634e+02 -5.446567812102e+03 1.946787630445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.31121996e-01 5.08687804e-01 5.20619907e-02 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 8 7 7 7 6 6 6 6 6 6 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 -0.067037760 -0.023892396 -0.005992156 -0.015383943 0.000838168 -0.003488713 0.022591065 -0.039115917 0.020287290 -0.001537041 0.042209816 -0.013754010 0.010913536 -0.010098204 0.002795032 0.008010768 -0.003399070 0.014200610 -0.011250900 0.009237557 -0.007373399 -0.002564579 0.000186346 -0.009315641 0.009706115 -0.012809695 -0.008269450 -0.007530085 0.010926598 0.009352078 -0.002519614 -0.002520745 -0.015231768 0.006904776 -0.010900835 -0.012416194 -0.006518703 0.009806729 0.009793771 0.000533821 0.004796026 0.015820006 0.051618506 0.030471534 -0.000856784 0.014103471 -0.010004493 0.008518693 -0.018796483 -0.006808048 -0.000452746 -0.001210586 -0.008371519 0.000684747 -0.005484635 0.002768155 -0.001836486 0.006253786 -0.007630964 0.000364662 0.001703582 0.011051996 0.001467018 0.010711217 0.005101388 0.000846045 0.002658618 -0.003160570 0.000266672 0.002893810 -0.002324193 0.001876516 -0.003326436 0.002648725 -0.002176843 -0.003529912 0.002894642 -0.002228376 -0.001506879 0.000237644 -0.003726134 0.001551954 -0.000105211 0.004348052 -0.002727076 0.003363753 0.001652740 0.000726623 0.002790321 -0.000408401 0.001097041 0.002087090 -0.001703507 -0.004157434 0.001452222 -0.001876766 -0.002533647 -0.003945145 -0.000458051 -0.003044603 -0.000719423 -0.000645614 0.003511196 -0.002628526 -0.000230454 0.000698628 0.003904072 0.000281615 0.004471806 0.001662172 -0.000114057 0.067037760 0.012528119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -933.125660332638 -933.125929238921 -0.000268906283 -933.125911565364 0.000017673557 -933.125932771275 -0.000021205911 -933.125941302242 -0.000008530967 -933.125939166231 0.000002136011 -933.125941854840 -0.000002688609 -933.125941799492 0.000000055348 -933.125941884806 -0.000000085314 -933.125941886818 -0.000000002012 -933.125941887125 -0.000000000307 -933.125941887147 -0.000000000021 -933.125941887187 -0.000000000040 -933.125941887 13 9.284977952722e+02 -5.432182651009e+03 1.940119986792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751901 -14.086279 -14.077301 -14.042354 -10.016986 -9.952135 -9.947102 -9.924342 -9.922374 -9.918657 -9.918298 -9.916990 -9.916147 -9.915441 -9.915301 -9.913304 -9.912939 -9.910772 -9.910539 -9.910183 -9.909218 -9.903499 -0.999667 -0.958333 -0.863676 -0.800049 -0.783842 -0.751938 -0.717917 -0.703535 -0.686132 -0.678217 -0.677284 -0.655070 -0.624117 -0.580160 -0.562539 -0.561031 -0.558210 -0.540777 -0.500819 -0.489787 -0.469909 -0.452727 -0.449256 -0.440794 -0.431663 -0.423589 -0.413768 -0.397537 -0.396641 -0.387995 -0.384705 -0.382803 -0.377926 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57.399406 57.400075 57.403916 57.400427 57.381404 57.390488 57.379333 80.096705 80.067137 80.047392 105.844480 9.284977952722D+02 PT3245.800S 2018-04-11T18:54:10.000+02:00 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 34 35 36 37 O N N N C C C C C C 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 -0.177723 -0.348128 -0.001417 -0.146515 0.266860 0.404853 0.391490 -0.375684 -0.362100 -0.459754 -0.428227 -0.233406 -0.262509 -0.242029 0.237595 -0.772137 0.214286 -0.335735 -0.359136 -0.202091 -0.199303 -0.247732 0.247907 0.243123 0.243711 0.242089 0.232970 0.232665 0.232952 0.253003 0.249015 0.248741 0.253749 0.259406 0.231557 0.233433 0.234222 0.00000 -9.95213 -9.94710 -9.92434 -9.92237 -9.91866 -9.91830 -9.91699 -9.91615 -9.91544 -9.91530 -9.91330 -9.91294 -9.91077 -9.91054 -9.91018 -9.90922 -9.90350 -0.99967 -0.95833 -0.86368 -0.80005 -0.78384 -0.75194 -0.71792 -0.70353 -0.68613 -0.67822 -0.67728 -0.65507 -0.62412 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 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0.86168 1.06593 1.25779 1.04569 0.23314 0.40880 0.37580 1.15933 0.83076 0.82948 0.78851 0.91055 1.00051 1.12540 0.10424 0.17674 0.40223 1.16010 0.82985 0.91125 0.90831 0.90440 0.99787 0.88990 0.14208 0.02917 0.25372 1.15990 0.82998 0.89644 0.87311 1.03046 0.94687 0.88029 0.22648 0.02265 0.26449 1.17434 0.81373 0.75613 0.46507 0.84207 0.85081 0.91754 -0.00098 -0.00545 -0.09197 1.17433 0.81386 0.75939 0.34659 0.81178 0.84196 0.92493 0.00142 -0.02772 -0.05821 1.17435 0.81380 0.75513 0.45815 0.83964 0.85218 0.91595 -0.05208 -0.04210 -0.11449 1.17439 0.81400 0.75608 0.54985 0.83945 0.85993 0.91409 0.18267 0.19347 0.07414 1.17436 0.81400 0.75264 0.54993 0.85058 0.86147 0.90585 0.21536 0.17705 0.06061 1.17439 0.81398 0.75325 0.57663 0.84464 0.85761 0.90789 0.21643 0.21013 0.10552 1.17438 0.81399 0.75256 0.56051 0.84271 0.84837 0.92127 0.20831 0.17810 0.12816 1.17439 0.81414 0.75378 0.53373 0.83171 0.84450 0.93510 0.11757 0.08761 0.14637 1.17441 0.81413 0.75502 0.53332 0.82835 0.84192 0.93416 0.11946 0.09218 0.16454 1.17441 0.81415 0.75460 0.53370 0.83344 0.85241 0.91940 0.14895 0.17208 0.03737 1.17462 0.81409 0.79979 0.23944 0.88948 0.82169 0.74509 0.04898 0.10303 0.14777 1.17419 0.81427 0.72878 0.70144 0.90572 0.91269 0.92170 0.17269 0.21653 0.20794 1.17441 0.81407 0.77101 0.34986 0.83557 0.91947 0.82173 0.03214 -0.08026 0.18046 1.17437 0.81411 0.75397 0.53505 0.90557 0.93012 0.77948 0.01031 0.18115 0.21655 1.17441 0.81407 0.75760 0.54991 0.93448 0.89953 0.77078 0.09467 0.12420 0.22080 1.17442 0.81415 0.75629 0.52705 0.92228 0.90279 0.77777 0.07008 0.03077 0.22597 1.17442 0.81418 0.75686 0.51871 0.90541 0.92184 0.77818 -0.03242 0.14865 0.21717 1.17443 0.81417 0.75813 0.53200 0.93179 0.89514 0.76977 0.13671 0.02430 0.20373 0.51344 0.24340 0.51525 0.24532 0.51541 0.24403 0.51562 0.24597 0.51543 0.25394 0.51595 0.25573 0.51591 0.25469 0.50386 0.25041 0.50365 0.24980 0.50577 0.24492 0.51227 0.22573 0.51146 0.23119 0.51538 0.25618 0.51537 0.25253 0.51536 0.25274 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 34 35 36 37 O N N N C C C C C C 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 -0.218209 -0.327743 -0.026655 -0.130656 0.278689 0.411674 0.399487 -0.358076 -0.361844 -0.460470 -0.428354 -0.238894 -0.257491 -0.240530 0.216003 -0.755946 0.181538 -0.300682 -0.340437 -0.201558 -0.202998 -0.240164 0.243161 0.239429 0.240564 0.238418 0.230637 0.228324 0.229399 0.245735 0.246548 0.249306 0.262007 0.257345 0.228442 0.232099 0.231904 0.00000 1.08256228e+00 7.94284512e-01 7.33850951e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7516 2.0189 0.0187 3.4128 -116.0337 -123.2915 -117.6713 -14.2857 5.1671 -0.9480 2.9651 -4.2926 1.3275 -14.2857 5.1671 -0.9480 76.4736 32.5383 -10.7604 36.4526 75.3143 -5.0935 -36.8757 0.1439 -1.8789 -16.2914 -5659.6058 -2449.4684 -1091.5672 -103.7507 111.8500 -141.3727 -29.6605 -1.0390 45.6783 -1353.5650 -1241.9874 -582.4509 -31.3323 -40.8731 -58.5724 0 -933.1259419 4.029E-9 1.072E-4 2.2044919,-3.1914737,0.9869818,-10.6210957,3.841585,-0.704846 C01 [X(C18H15N3O1)] 1.0825623 0.7942845 0.0073385 @ -0.000396772 -0.000183681 -0.000061619 -0.000098525 -0.000118651 -0.000108981 -0.000170456 -0.000373841 0.000200230 0.000118466 0.000484199 -0.000075622 0.000077954 -0.000059763 0.000038618 0.000106473 -0.000095536 0.000146121 -0.000098050 0.000103584 -0.000033798 -0.000118803 0.000067409 -0.000041033 0.000045159 -0.000091692 -0.000111847 -0.000030647 0.000054404 0.000110074 0.000014266 -0.000059132 -0.000130446 0.000077864 -0.000108492 -0.000075531 -0.000094030 0.000101582 0.000006499 0.000049968 -0.000014726 0.000133025 0.000220494 0.000278341 0.000128341 0.000205358 -0.000190783 -0.000015277 -0.000007978 0.000134264 -0.000163859 0.000209965 -0.000034950 0.000065897 0.000052790 -0.000072367 0.000069352 -0.000012239 -0.000062343 0.000036434 -0.000030631 0.000011733 -0.000029215 0.000009783 0.000009961 0.000010559 0.000021669 -0.000030326 -0.000001059 0.000009777 -0.000002713 0.000008977 -0.000012834 0.000015394 -0.000018850 -0.000018353 0.000017527 -0.000014290 -0.000002437 -0.000004707 -0.000008908 0.000006789 -0.000001428 0.000023441 -0.000008990 0.000016558 0.000006574 -0.000053345 0.000079904 0.000007121 -0.000011093 0.000059883 -0.000024833 -0.000049512 0.000039475 -0.000025772 -0.000008351 0.000016532 -0.000009544 -0.000038821 -0.000008883 -0.000029580 0.000012640 -0.000018157 -0.000005492 0.000005249 0.000011802 0.000000133 0.000017203 0.000029617 -0.000005841 274.21209999999985 AuxInfo=1/0/N:16,22,20,21,14,13,12,11,10,18,19,9,8,15,7,17,5,6,4,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s5;s6;s5;s7;s7;s8s10;s9;s11s13;s1s2;s15;s4;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000291013 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:16,22,20,21,14,13,12,11,10,18,19,9,8,15,7,17,5,6,4,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s5;s6;s5;s7;s7;s8s10;s9;s11s13;s1s2;s15;s4;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32257.inp" -scrdir="/scratch/" chk=000291013-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 000291013 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 16 14 14 14 12 12 12 12 12 12 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 15.9949146 14.0030740 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 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 0 2 2 2 0 0 0 0 0 0 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 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 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| 0.000489 0.000108 0.060952 0.020753 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.379178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.4389553550 250 588 250 76 76 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 37 37 37 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 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:16,22,20,21,14,13,12,11,10,18,19,9,8,15,7,17,5,6,4,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s5;s6;s5;s7;s7;s8s10;s9;s11s13;s1s2;s15;s4;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322751 0.000000 3.558685 1.403369 0.000000 4.575866 2.255275 1.301292 0.000000 3.570651 2.502359 3.351413 3.299283 0.000000 2.798654 1.457720 2.514214 2.704049 1.436623 0.000000 4.619030 3.812877 4.660536 4.388872 1.448778 2.473471 0.000000 3.359059 2.454791 3.397706 3.440809 2.469311 1.393456 2.846624 0.000000 3.946343 2.938132 3.507279 3.553939 1.432675 2.521031 2.483159 3.792180 0.000000 4.968910 4.285741 5.184444 4.872476 2.489356 2.828257 1.433954 2.447166 3.791129 0.000000 5.693855 4.986178 5.732441 5.389555 2.484108 3.782982 1.434496 4.281009 2.839129 2.503746 0.000000 4.447458 3.771566 4.682723 4.488239 2.860816 2.445056 2.460178 1.427979 4.293081 1.395648 3.777389 0.000000 5.143621 4.333981 4.826671 4.719359 2.457344 3.788048 2.847448 4.926462 1.396018 4.281274 2.449187 5.126758 0.000000 5.914561 5.195341 5.803912 5.528950 2.852039 4.287855 2.460873 5.127481 2.454797 3.777412 1.395573 4.921037 1.431437 0.000000 1.257314 1.429412 2.406038 3.552416 3.438855 2.509674 4.713526 3.293716 3.683430 5.164992 5.826485 4.596614 5.012130 5.951949 0.000000 2.451877 2.510448 2.735249 4.036307 4.761508 3.869746 6.119681 4.641751 4.736545 6.627167 7.170206 6.012610 6.020468 7.133344 1.519028 0.000000 5.835458 3.563853 2.297844 1.435442 4.633014 4.139072 5.659718 4.793189 4.681346 6.150864 6.528367 5.783021 5.691017 6.545489 4.703874 4.821330 0.000000 6.250930 4.195943 2.793109 2.541305 5.710644 5.116404 6.876710 5.817999 5.592379 7.409793 7.748139 6.954899 6.627742 7.644850 5.017766 4.687422 1.423824 0.000000 6.978281 4.657321 3.561411 2.402539 5.162297 4.882227 5.911827 5.386209 5.267143 6.332774 6.633175 6.103116 6.056598 6.700155 5.930170 6.197533 1.418929 2.460842 0.000000 7.652086 5.598170 4.196876 3.799521 6.977421 6.457738 8.071019 7.106848 6.799344 8.596421 8.858405 8.172328 7.713334 8.704274 6.412954 5.982214 2.446447 1.407892 2.825257 0.000000 8.259144 5.955812 4.746744 3.715550 6.543334 6.280072 7.274996 6.764798 6.540465 7.696477 7.910460 7.469115 7.234961 7.895365 7.151396 7.226357 2.452472 2.837537 1.410907 2.450561 0.000000 8.556254 6.351606 5.003098 4.261940 7.340625 6.958666 8.250891 7.520860 7.216071 8.728745 8.936936 8.403197 7.987654 8.822022 7.360550 7.138607 2.830981 2.454427 2.446894 1.418019 1.414233 0.000000 3.420482 2.657310 3.457125 3.649498 3.456325 2.155704 3.941227 1.094615 4.674135 3.437690 5.375591 2.193820 5.898553 6.195410 3.281761 4.440874 4.882435 5.746814 5.575764 7.016991 6.883508 7.517242 0.000000 3.661506 2.589363 2.950205 3.260603 2.187235 2.760208 3.474273 4.147430 1.095088 4.672243 3.934210 4.937454 2.164260 3.449091 3.168345 3.948467 4.273537 4.951465 5.080038 6.175071 6.283039 6.759138 4.845614 0.000000 5.959865 5.382206 6.257513 5.867087 3.477467 3.924723 2.185222 3.445309 4.665255 1.096472 2.726711 2.167466 4.913949 4.116731 6.235108 7.709760 7.083500 8.388114 7.122664 9.523850 8.440210 9.554253 4.349427 5.623436 0.000000 6.572500 5.951126 6.715234 6.299815 3.473089 4.655084 2.184520 4.911590 3.935640 2.724978 1.096524 4.115082 3.448465 2.168385 6.789481 8.178089 7.411020 8.686061 7.388681 9.758969 8.633907 9.743047 5.990084 5.030724 2.487441 0.000000 5.165514 4.638303 5.500234 5.287149 3.955577 3.429767 3.455421 2.184743 5.387919 2.166886 4.667522 1.094871 6.197234 5.898257 5.375334 6.743076 6.502616 7.656008 6.752696 8.827388 8.064851 9.014550 2.517217 6.014576 2.505043 4.821790 0.000000 5.731453 4.983982 5.324215 5.278088 3.450753 4.680117 3.942793 5.905644 2.163204 5.376658 3.434925 6.198317 1.095411 2.189047 5.538801 6.345080 6.080525 6.864230 6.463705 7.862879 7.521247 8.163430 6.827576 2.494356 5.990940 4.346102 7.275969 0.000000 6.913739 6.263887 6.824283 6.512479 3.947323 5.383230 3.455572 6.197760 3.440067 4.666454 2.165686 5.897541 2.190677 1.095378 6.982224 8.120280 7.437498 8.519822 7.495532 9.506331 8.608233 9.552572 7.273385 4.344861 4.821878 2.504303 6.824968 2.511886 0.000000 3.180903 2.811535 2.684431 3.918573 4.854999 4.203219 6.285365 5.197070 4.525645 6.988046 7.191557 6.537637 5.713629 6.958315 2.178332 1.103171 4.516012 4.246520 5.896424 5.476308 6.834774 6.661122 5.147729 3.571761 8.075276 8.250671 7.365087 5.872140 7.883777 0.000000 3.173401 2.815605 2.700710 3.931472 5.281563 4.197920 6.604094 4.756959 5.415214 6.959570 7.755386 6.178973 6.754991 7.823122 2.175982 1.103359 4.533250 4.255180 5.920092 5.487133 6.858618 6.679502 4.342599 4.666626 8.043048 8.736196 6.801157 7.134725 8.844095 1.771771 0.000000 2.554065 3.411928 3.821053 5.119453 5.482047 4.637512 6.783529 5.326758 5.434089 7.264217 7.799539 6.644151 6.647564 7.746243 2.130502 1.100251 5.919075 5.725882 7.297656 6.977510 8.314996 8.180025 5.086196 4.667660 8.317726 8.786022 7.326152 6.926280 8.701392 1.803609 1.803247 0.000000 5.656552 3.861353 2.520229 2.802718 5.729312 5.022205 7.016373 5.778583 5.568583 7.571442 7.947086 7.043679 6.696227 7.814537 4.399639 3.812665 2.181092 1.094350 3.448351 2.183558 3.931818 3.451593 5.624532 4.790046 8.607440 8.937142 7.760269 6.902780 8.724627 3.349976 3.345412 4.794729 0.000000 6.977555 4.682106 3.849752 2.557444 4.701284 4.570717 5.220135 4.965409 4.957291 5.568032 5.886680 5.457402 5.643642 6.078286 6.061309 6.580754 2.163314 3.440680 1.094715 3.919578 2.193219 3.449920 5.293383 5.002097 6.264481 6.546804 6.086930 6.166343 6.852844 6.366786 6.393557 7.670378 4.334617 0.000000 8.170241 6.279403 4.884909 4.703272 7.847300 7.278739 9.011084 7.949264 7.599557 9.557827 9.807705 9.087848 8.526207 9.596347 6.913781 6.255601 3.440407 2.170896 3.921129 1.095883 3.441788 2.179856 7.786061 6.874873 10.514389 10.740137 9.736708 8.599634 10.391461 5.700513 5.705074 7.161533 2.515201 5.015455 0.000000 9.152241 6.831649 5.702825 4.576700 7.145330 6.990051 7.707272 7.393453 7.177749 8.075138 8.237517 7.934211 7.739219 8.254702 8.091237 8.258367 3.443822 3.932787 2.174358 3.444798 1.095251 2.180670 7.564852 7.039462 8.710636 8.859744 8.474876 8.032395 8.887423 7.879727 7.906607 9.352852 5.027062 2.530377 4.348403 0.000000 9.625395 7.438712 6.080106 5.357077 8.410862 8.052135 9.292349 8.594696 8.249323 9.765197 9.930395 9.450666 8.959710 9.782287 8.418206 8.121564 3.926481 3.444230 3.440367 2.182826 2.181190 1.095506 8.570503 7.784605 10.560472 10.711879 10.033188 9.079525 10.463753 7.610819 7.629018 9.138787 4.355138 4.360616 2.508930 2.514863 0.000000 C18H15N3O 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 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:16,22,20,21,14,13,12,11,10,18,19,9,8,15,7,17,5,6,4,3,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1/rA:37O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s5;s6;s5;s7;s7;s8s10;s9;s11s13;s1s2;s15;s4;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3924286 0.1888628 0.1589032 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= 13203 NPrTT= 68403 LenC2= 11554 LenP2D= 36819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.99D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -932.711510409507 -931.948251681989 0.763258727519 -932.534710331317 -0.586458649328 -932.786300086009 -0.251589754693 -933.070313041974 -0.284012955964 -933.119756374903 -0.049443332930 -933.124575575740 -0.004819200836 -933.125592725947 -0.001017150207 -933.125856552038 -0.000263826091 -933.125879466636 -0.000022914598 -933.125884059268 -0.000004592632 -933.125946234433 -0.000062175165 -933.125946339881 -0.000000105448 -933.125946444928 -0.000000105047 -933.125946642950 -0.000000198022 -933.125946672088 -0.000000029138 -933.125946675572 -0.000000003484 -933.125946675722 -0.000000000150 -933.125946675733 -0.000000000011 -933.125946675762 -0.000000000029 -933.125946676 20 9.284977730614e+02 -5.432182740241e+03 1.940120065149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128559. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 8.28D+02 2.22D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.48D+02 3.30D+00. 111 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.22D+00 7.41D-02. 111 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.81D-04 1.91D-03. 88 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 8.19D-08 3.63D-05. 14 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.17D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.79D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 549 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.752 -10.584 228.131 -10.164 2.578 191.928 557.057 -47.777 493.595 -30.173 6.631 409.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3593.900S 2018-04-11T19:09:19.000+02:00 -18.75190 -14.08628 -14.07730 -14.04235 -10.01698 -9.95214 -9.94710 -9.92434 -9.92237 -9.91866 -9.91830 -9.91699 -9.91615 -9.91544 -9.91530 -9.91330 -9.91294 -9.91077 -9.91054 -9.91018 -9.90922 -9.90350 -0.99967 -0.95833 -0.86368 -0.80005 -0.78384 -0.75194 -0.71792 -0.70353 -0.68613 -0.67822 -0.67728 -0.65507 -0.62412 -0.58016 -0.56254 -0.56103 -0.55821 -0.54078 -0.50082 -0.48979 -0.46991 -0.45273 -0.44926 -0.44079 -0.43166 -0.42359 -0.41377 -0.39754 -0.39664 -0.38799 -0.38471 -0.38280 -0.37793 -0.36831 -0.36163 -0.35967 -0.35500 -0.34491 -0.33928 -0.33610 -0.32374 -0.31892 -0.31213 -0.30547 -0.30141 -0.29485 -0.26453 -0.25892 -0.23752 -0.22696 -0.21723 -0.21051 -0.20569 -0.20027 -0.10878 -0.07811 -0.04723 -0.04554 -0.03484 -0.01662 -0.01580 0.04115 0.08298 0.08688 0.09572 0.09737 0.10429 0.11096 0.11630 0.12424 0.12776 0.12900 0.13378 0.13404 0.13865 0.14415 0.14726 0.15285 0.15610 0.16056 0.17493 0.17885 0.18746 0.20077 0.20513 0.21082 0.21262 0.22282 0.22945 0.23499 0.24518 0.25137 0.25357 0.25652 0.26053 0.26821 0.27122 0.27356 0.27569 0.29059 0.29315 0.29855 0.31491 0.31778 0.32138 0.32437 0.32968 0.33692 0.33944 0.34890 0.35118 0.35912 0.36032 0.36398 0.37071 0.37209 0.37680 0.37864 0.38076 0.38683 0.38955 0.39340 0.39621 0.40478 0.40573 0.40813 0.41256 0.41990 0.42436 0.43203 0.43665 0.44491 0.44978 0.46423 0.46647 0.47235 0.48561 0.49000 0.50354 0.51370 0.54932 0.55404 0.56129 0.57681 0.58060 0.59150 0.59522 0.60722 0.61301 0.61960 0.62418 0.63437 0.63657 0.64403 0.65240 0.67354 0.68000 0.69080 0.69838 0.70766 0.72776 0.75012 0.77215 0.78602 0.80807 0.82289 0.82752 0.84581 0.87988 0.88306 0.89954 0.91036 0.92284 0.93797 0.95482 0.95797 0.96553 0.97884 0.98663 0.99340 1.01049 1.02894 1.03471 1.06345 1.07237 1.08941 1.11341 1.12758 1.14456 1.15836 1.16622 1.18844 1.22315 1.24617 1.25864 1.27814 1.28797 1.30898 1.32008 1.41165 1.45251 1.47021 1.48809 1.52156 1.54409 1.69581 22.26612 22.28599 22.40987 22.47135 22.53062 22.54551 22.56195 22.57158 22.61473 22.61688 22.62394 22.65863 22.66290 22.69294 22.71877 22.75928 22.76295 22.79243 31.42400 31.52312 31.57507 41.54721 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 34 35 36 37 O N N N C C C C C C 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 -0.218222 -0.327768 -0.026646 -0.130648 0.278666 0.411651 0.399477 -0.358053 -0.361836 -0.460461 -0.428342 -0.238904 -0.257516 -0.240533 0.216048 -0.755935 0.181525 -0.300663 -0.340451 -0.201571 -0.202986 -0.240168 0.243155 0.239432 0.240565 0.238420 0.230645 0.228333 0.229400 0.245735 0.246549 0.249303 0.262007 0.257347 0.228447 0.232091 0.231906 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 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.218222 -0.327768 -0.026646 -0.130648 0.278666 0.411651 0.399477 -0.114897 -0.122403 -0.219896 -0.189922 -0.008259 -0.029182 -0.011133 0.216048 -0.014348 0.181525 -0.038656 -0.083104 0.026876 0.029106 -0.008263 0.00000 1.09755410e+00 -7.73410464e-01 -4.65482836e-03 2.96751505e+02 -1.05841911e+01 2.28130697e+02 -1.01644854e+01 2.57750681e+00 1.91927614e+02 -10.1473 -6.7649 -0.0009 -0.0008 -0.0007 3.6683 16.0700 24.0002 40.1778 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 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|A|A|A|A|A|A|A|A|A|A|A|A 15.8024 23.9462 40.1684 57.3033 74.8419 86.8405 117.4600 140.7941 152.5015 177.0360 183.3346 226.7475 250.3929 291.0509 302.3943 344.4323 364.1761 407.1859 416.3109 452.8636 465.8514 471.2392 510.0770 520.9212 527.3469 536.8144 572.4307 587.8412 603.9570 612.0859 635.6253 656.7411 694.6450 714.9242 745.9553 781.3590 783.7313 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