Gaussian 09 GINC-KIMIK2074 CBGUSER 000269185 EM64L-G09RevD.01 28-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 210.1665999999999 0 1 AuxInfo=1/0/N:13,17,16,15,12,10,9,8,11,7,6,4,5,14,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s5;s6s8;s4;s7;s6;s7;s1s2s11;s10;s12s15;s1;s8;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18750.inp" -scrdir="/scratch/" chk=000269185.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269185 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 16 14 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 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 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 0 2 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 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 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 15 15 16 17 17 17 14 17 5 14 4 5 7 6 10 8 9 12 11 13 9 18 19 15 20 14 21 16 22 23 24 25 16 26 27 28 29 30 1.3619 1.4594 1.3801 1.3484 1.4574 1.4253 1.4369 1.4209 1.4213 1.4504 1.4468 1.4196 1.3862 1.4922 1.3534 1.0917 1.091 1.382 1.0919 1.4203 1.0866 1.3805 1.0898 1.0991 1.1043 1.1025 1.4119 1.0894 1.0877 1.0945 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 4 4 5 3 3 6 2 2 3 4 4 9 3 3 11 5 5 9 6 6 8 4 4 15 7 7 14 6 6 16 7 7 7 23 23 24 1 1 2 10 10 16 12 12 15 1 1 1 28 28 29 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 14 5 7 7 6 10 10 3 8 8 9 12 12 11 13 13 9 18 18 8 19 19 15 20 20 14 21 21 16 22 22 23 24 25 24 25 25 2 11 11 16 26 26 15 27 27 28 29 30 29 30 30 117.2593 116.9633 117.4763 125.8876 116.6257 119.2454 123.6549 117.0564 123.4777 115.2642 121.2365 120.3185 120.453 119.182 119.7741 123.0398 117.1032 119.9959 117.3336 122.6602 120.7704 117.999 121.2108 121.6606 119.7485 118.5553 118.5231 122.5011 118.9657 120.7024 118.9778 120.3176 112.8478 111.7697 110.8594 106.8362 106.8415 107.3747 120.6109 115.3575 124.0105 120.5367 120.235 119.2262 119.3052 120.95 119.7365 109.8171 101.5169 109.8307 112.2702 110.7676 112.2557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 14 14 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 10 10 3 3 6 6 2 2 3 3 4 4 12 12 4 4 9 9 3 3 13 13 3 3 3 11 11 11 5 5 18 18 4 4 20 20 7 7 21 21 6 6 22 22 10 10 26 26 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 17 17 17 5 5 14 14 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 9 9 9 9 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 2 11 28 29 30 3 8 1 11 6 10 6 10 2 8 2 8 11 13 11 13 9 12 9 12 15 20 15 20 9 18 9 18 8 19 8 19 16 22 16 22 14 21 14 21 23 24 25 23 24 25 6 19 6 19 16 26 16 26 1 2 1 2 15 27 15 27 12 27 12 27 0.4845 178.8808 -61.1405 179.8776 60.9063 2.73 -175.5978 -178.0788 3.6695 11.3787 -166.1555 -167.3999 15.0659 172.6838 -9.0849 -8.4231 169.8082 -173.2482 10.1606 7.964 -168.6273 -6.2518 176.2494 171.4435 -6.0553 -177.2581 4.9445 5.1578 -172.6396 179.6786 0.8145 1.3098 -177.5542 -1.7673 179.8313 175.7631 -2.6382 2.8626 -177.6725 -174.6644 4.8005 -2.335 178.8409 174.4552 -4.3689 173.2501 -66.3057 53.4486 -3.4262 117.018 -123.2277 4.2828 -177.3676 -176.9159 1.4337 -0.9649 179.5769 176.8579 -2.6003 177.8145 -3.8505 -3.319 175.0159 1.5091 -179.5388 -177.9486 1.0035 -2.4752 178.5598 176.9884 -1.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7543 LenP2D= 25403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.09D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00749 0.01183 0.01504 0.01598 0.01683 0.01727 0.01780 0.01915 0.01987 0.02013 0.02029 0.02055 0.02075 0.02127 0.02144 0.02148 0.02208 0.02237 0.02293 0.02446 0.03153 0.03265 0.07135 0.07445 0.10094 0.10581 0.14408 0.14905 0.15991 0.16000 0.16000 0.16003 0.16004 0.16018 0.16029 0.16035 0.16305 0.16457 0.16875 0.21634 0.22414 0.22455 0.22891 0.23875 0.24629 0.24712 0.24931 0.25196 0.25381 0.26328 0.29939 0.32799 0.33384 0.33674 0.33798 0.34211 0.34270 0.34305 0.34610 0.34689 0.34717 0.34816 0.34880 0.35079 0.35250 0.35602 0.36810 0.37512 0.38101 0.39102 0.39382 0.39963 0.41924 0.42132 0.43834 0.44956 0.47134 0.47329 0.48690 0.49883 0.51416 0.53025 0.54765 RFO step: Lambda=-4.35311050D-09. 1 2 3 0.00303599 0.00000416 0.00000000 0.00000321 0.00000033 0.00000033 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 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 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 2.62438 2.79113 2.61800 2.52615 2.78419 2.74246 2.75561 2.74445 2.71283 2.72329 2.72374 2.70082 2.64994 2.87293 2.60269 2.06656 2.07146 2.64983 2.05223 2.68809 2.06553 2.64068 2.07229 2.08386 2.08871 2.08859 2.68571 2.07077 2.06940 2.08526 2.07843 2.08525 2.03106 2.05257 2.05409 2.21091 2.01818 2.07851 2.18118 2.02350 2.16970 1.99931 2.11417 2.10236 2.10732 2.07350 2.07197 2.19543 2.01579 2.11027 2.03553 2.13739 2.10696 2.06901 2.10721 2.13587 2.10511 2.04221 2.10118 2.11103 2.07098 2.11872 2.06357 2.10090 1.91520 1.95579 1.95587 1.87351 1.87369 1.88612 2.09967 2.03074 2.15277 2.10945 2.08174 2.09200 2.07152 2.10864 2.10302 1.93099 1.82176 1.93100 1.94067 1.89840 1.94068 0.00003 3.14111 -1.05285 3.14132 1.05229 0.00049 -3.14073 -3.14119 0.00094 0.00205 -3.13887 -3.13905 0.00322 3.14037 -0.00161 -0.00166 3.13954 -3.14064 0.00174 0.00144 -3.13937 -0.00107 3.14107 3.13991 -0.00114 -3.14132 0.00099 0.00092 -3.13995 3.14136 0.00002 0.00012 -3.14122 -0.00046 -3.14152 3.14060 -0.00046 0.00052 -3.14139 -3.14053 0.00074 -0.00021 -3.14137 3.14068 -0.00048 3.13707 -1.06658 1.05727 -0.00376 2.07577 -2.08356 0.00095 -3.14119 -3.14092 0.00013 -0.00007 -3.14147 3.14082 -0.00057 3.14103 -0.00109 -0.00098 3.14009 0.00037 3.14157 -3.14090 0.00030 -0.00060 3.14138 3.14080 -0.00041 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 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-0.00160 -0.00212 -0.00209 -0.00261 0.00095 0.00123 0.00139 0.00167 -0.00065 -0.00134 -0.00113 -0.00182 0.00084 0.00040 0.00132 0.00088 -0.00019 -0.00075 -0.00070 -0.00126 0.00021 -0.00003 -0.00004 -0.00028 0.00037 0.00001 0.00080 0.00044 -0.00042 -0.00018 -0.00085 -0.00061 0.00009 -0.00019 0.00071 0.00043 0.00356 0.00366 0.00369 0.00289 0.00299 0.00302 -0.00078 -0.00042 -0.00053 -0.00016 0.00004 -0.00012 0.00058 0.00042 0.00052 0.00092 0.00079 0.00120 -0.00028 0.00004 -0.00051 -0.00020 0.00047 0.00016 0.00063 0.00032 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 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-0.00001 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00010 -0.00012 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00011 0.00044 0.00049 0.00048 0.00051 -0.00049 -0.00087 -0.00038 -0.00096 -0.00205 -0.00275 -0.00253 -0.00323 0.00126 0.00166 0.00168 0.00209 -0.00099 -0.00175 -0.00145 -0.00222 0.00102 0.00050 0.00166 0.00114 -0.00024 -0.00093 -0.00092 -0.00161 0.00020 -0.00006 -0.00017 -0.00043 0.00051 0.00001 0.00103 0.00052 -0.00053 -0.00023 -0.00105 -0.00074 0.00019 -0.00019 0.00088 0.00049 0.00454 0.00467 0.00467 0.00379 0.00393 0.00393 -0.00096 -0.00044 -0.00067 -0.00015 0.00008 -0.00012 0.00074 0.00055 0.00056 0.00112 0.00093 0.00150 -0.00036 0.00005 -0.00067 -0.00027 0.00059 0.00019 0.00078 0.00038 2.62441 2.79113 2.61799 2.52613 2.78420 2.74247 2.75561 2.74445 2.71283 2.72329 2.72375 2.70082 2.64994 2.87294 2.60268 2.06656 2.07146 2.64984 2.05223 2.68809 2.06552 2.64068 2.07229 2.08386 2.08865 2.08864 2.68570 2.07077 2.06940 2.08525 2.07844 2.08525 2.03106 2.05258 2.05410 2.21093 2.01816 2.07851 2.18121 2.02346 2.16970 1.99932 2.11417 2.10236 2.10735 2.07348 2.07199 2.19541 2.01578 2.11026 2.03557 2.13736 2.10698 2.06901 2.10720 2.13588 2.10513 2.04217 2.10115 2.11105 2.07098 2.11871 2.06357 2.10090 1.91522 1.95578 1.95587 1.87361 1.87356 1.88612 2.09966 2.03073 2.15279 2.10946 2.08173 2.09200 2.07151 2.10864 2.10303 1.93100 1.82176 1.93100 1.94068 1.89841 1.94066 -0.00008 3.14155 -1.05235 -3.14138 1.05280 0.00000 3.14158 -3.14157 -0.00002 0.00000 3.14156 -3.14158 -0.00001 -3.14156 0.00005 0.00002 -3.14156 3.14156 -0.00001 -0.00001 -3.14158 -0.00005 3.14157 3.14157 0.00000 -3.14156 0.00006 0.00000 -3.14156 3.14156 -0.00004 -0.00005 3.14154 0.00006 -3.14151 -3.14156 0.00006 -0.00001 3.14157 -3.14158 0.00000 -0.00001 -3.14157 3.14156 0.00001 -3.14158 -1.06191 1.06195 0.00003 2.07970 -2.07963 -0.00001 3.14156 -3.14159 -0.00002 0.00000 -3.14158 3.14156 -0.00002 3.14158 0.00003 -0.00005 3.14159 0.00001 -3.14157 -3.14157 0.00004 -0.00001 3.14157 3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.017028 0.003036 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.975437e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 15 15 16 17 17 17 14 17 5 14 4 5 7 6 10 8 9 12 11 13 9 18 19 15 20 14 21 16 22 23 24 25 16 26 27 28 29 30 1.3888 1.477 1.3854 1.3368 1.4733 1.4512 1.4582 1.4523 1.4356 1.4411 1.4413 1.4292 1.4023 1.5203 1.3773 1.0936 1.0962 1.4022 1.086 1.4225 1.093 1.3974 1.0966 1.1027 1.1053 1.1052 1.4212 1.0958 1.0951 1.1035 1.0999 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 4 4 5 3 3 6 2 2 3 4 4 9 3 3 11 5 5 9 6 6 8 4 4 15 7 7 14 6 6 16 7 7 7 23 23 24 1 1 2 10 10 16 12 12 15 1 1 1 28 28 29 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 14 5 7 7 6 10 10 3 8 8 9 12 12 11 13 13 9 18 18 8 19 19 15 20 20 14 21 21 16 22 22 23 24 25 24 25 25 2 11 11 16 26 26 15 27 27 28 29 30 29 30 30 116.3712 117.6033 117.6909 126.6759 115.6333 119.09 124.9722 115.9377 124.3149 114.5521 121.133 120.4565 120.7405 118.803 118.7149 125.7887 115.4964 120.9093 116.6274 122.4632 120.7201 118.5456 120.7342 122.3763 120.6139 117.0097 120.3887 120.9529 118.6584 121.3935 118.2337 120.3728 109.7326 112.0586 112.0632 107.3442 107.3543 108.0665 120.3024 116.3527 123.3448 120.8624 119.2748 119.8628 118.6895 120.8161 120.4944 110.6373 104.3791 110.6384 111.1925 108.7704 111.1929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 14 14 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 10 10 3 3 6 6 2 2 3 3 4 4 12 12 4 4 9 9 3 3 13 13 3 3 3 11 11 11 5 5 18 18 4 4 20 20 7 7 21 21 6 6 22 22 10 10 26 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 14 14 17 17 17 5 5 14 14 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 9 9 9 9 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 2 11 28 29 30 3 8 1 11 6 10 6 10 2 8 2 8 11 13 11 13 9 12 9 12 15 20 15 20 9 18 9 18 8 19 8 19 16 22 16 22 14 21 14 21 23 24 25 23 24 25 6 19 6 19 16 26 16 26 1 2 1 2 15 27 15 27 12 27 12 0.0015 179.9726 -60.3236 -180.0154 60.2916 0.0281 180.0492 -179.9772 0.0538 0.1174 180.1558 -179.8542 0.1842 -180.07 -0.0925 -0.0952 -180.1177 180.0548 0.0996 0.0827 -179.8725 -0.0614 179.9699 179.9035 -0.0651 -179.9845 0.0567 0.0529 -179.906 179.9865 0.0011 0.0069 180.0216 -0.0261 -179.9957 -180.0569 -0.0265 0.03 180.0118 -179.9391 0.0427 -0.0118 -179.9874 179.9479 -0.0277 -180.259 -61.1107 60.5772 -0.2154 118.9328 -119.3792 0.0542 180.0231 -179.9613 0.0076 -0.0043 -179.9929 179.956 -0.0326 179.9675 -0.0624 -0.0563 179.9138 0.021 -180.0012 -179.9603 0.0174 -0.0342 179.988 179.9544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 210.1665999999999 AuxInfo=1/0/N:13,17,16,15,12,10,9,8,11,7,6,4,5,14,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s5;s6s8;s4;s7;s6;s7;s1s2s11;s10;s12s15;s1;s8;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354401 0.000000 4.137591 2.471152 0.000000 5.585581 3.758235 1.457448 0.000000 3.589650 1.380141 1.425335 2.464271 0.000000 6.348650 4.196471 2.483260 1.420900 2.820310 0.000000 3.619164 2.839345 1.436866 2.577579 2.435537 3.830497 0.000000 4.745068 2.391050 2.505859 2.857449 1.450399 2.434877 3.779403 0.000000 5.969450 3.637966 2.866682 2.487513 2.428629 1.446804 4.288987 1.353439 0.000000 6.521269 4.978872 2.537754 1.421295 3.785480 2.424100 3.102753 4.266069 3.757106 0.000000 2.351360 2.445032 2.442173 3.813321 2.770250 4.919911 1.386178 4.215087 5.061600 4.463666 0.000000 7.757585 5.613687 3.789031 2.465521 4.239173 1.419579 5.027933 3.712137 2.472104 2.790302 6.222548 0.000000 4.805621 4.323655 2.574739 3.113042 3.828982 4.496581 1.492206 5.053347 5.298260 2.972306 2.456202 5.417525 0.000000 1.361880 1.348433 2.778394 4.227253 2.326094 5.016067 2.412290 3.622645 4.749416 5.200092 1.420339 6.417658 3.762000 0.000000 7.866103 6.188063 3.799343 2.447882 4.904853 2.796600 4.474272 5.077418 4.239082 1.382030 5.840545 2.409836 4.224463 6.530602 0.000000 8.422428 6.466132 4.301749 2.845491 5.098384 2.433573 5.290428 4.862515 3.741480 2.426159 6.610145 1.380524 5.313469 7.064905 1.411881 0.000000 1.459402 2.720406 5.018726 6.404779 4.099941 6.913162 4.821076 4.909505 6.242251 7.502307 3.690822 8.327700 6.128960 2.409403 8.787606 9.165035 0.000000 4.790779 2.555967 3.468159 3.947547 2.179374 3.445183 4.607488 1.091729 2.149058 5.354481 4.784350 4.616401 5.968208 3.899293 6.145546 5.845084 4.625249 0.000000 6.876256 4.523186 3.956153 3.458004 3.432247 2.183003 5.375756 2.133621 1.090984 4.602818 6.122845 2.665952 6.355282 5.718948 4.835353 4.042049 6.994846 2.508079 0.000000 6.342739 5.164040 2.784985 2.180002 4.165337 3.418823 2.825472 4.933968 4.647717 1.091897 4.137172 3.880107 2.302915 5.104734 2.131878 3.405738 7.469603 5.999865 5.570604 0.000000 2.546040 3.400729 3.447080 4.736056 3.854183 5.924859 2.172773 5.295875 6.136582 5.188466 1.086634 7.180579 2.683023 2.166337 6.559727 7.453871 4.001947 5.828889 7.200651 4.677037 0.000000 8.433724 6.182769 4.648802 3.443768 4.849401 2.168385 5.963197 4.022021 2.672605 3.879984 7.084485 1.089806 6.447632 7.127423 3.404306 2.147662 8.858079 4.746582 2.401495 4.969476 8.081696 0.000000 4.765185 4.814019 3.493198 4.194664 4.590487 5.567914 2.169836 5.910442 6.287485 4.042025 2.560927 6.511802 1.099056 3.974212 5.252826 6.385617 6.181919 6.744133 7.354275 3.272145 2.317868 7.536067 0.000000 5.489210 4.917261 2.952934 3.140264 4.299595 4.550731 2.160627 5.436328 5.527883 2.591448 3.184577 5.302919 1.104258 4.435719 3.746844 4.990461 6.792404 6.409142 6.562063 1.636386 3.406377 6.378996 1.769277 0.000000 5.499841 4.791850 2.855435 3.082902 4.128408 4.341007 2.148000 5.173958 5.236943 2.858804 3.210809 5.114133 1.102536 4.401670 3.929792 4.949309 6.760737 6.126527 6.227343 2.394080 3.496056 6.117590 1.767952 1.778229 0.000000 8.635141 7.113513 4.682574 3.433781 5.880445 3.885524 5.139393 6.143008 5.326525 2.147801 6.502880 3.391280 4.612687 7.331096 1.089396 2.163832 9.640691 7.215752 5.901984 2.452970 7.103740 4.298272 5.536693 3.967061 4.304909 0.000000 9.509471 7.532554 5.388718 3.932737 6.159652 3.426046 6.352839 5.826346 4.621942 3.405602 7.685066 2.152527 6.281025 8.151938 2.167920 1.087678 10.237102 6.759934 4.735693 4.291810 8.509027 2.490100 7.329651 5.900235 5.857256 2.483512 0.000000 2.100223 2.693746 5.064954 6.401930 4.011166 6.760558 5.025333 4.624806 5.960681 7.601572 4.027114 8.161011 6.361642 2.710321 8.836682 9.092633 1.094536 4.217097 6.627585 7.686055 4.450456 8.606684 6.484536 7.121196 6.835473 9.747155 10.147150 0.000000 1.991657 3.774185 5.969759 7.385842 5.148120 7.966535 5.598098 6.002614 7.332139 8.415616 4.341558 9.383476 6.792884 3.242287 9.731943 10.178613 1.094890 5.708259 8.089356 8.291780 4.403059 9.938156 6.690323 7.463398 7.468356 10.542708 11.257014 1.817998 0.000000 2.100376 2.697248 5.012203 6.303339 3.993599 6.711561 5.016696 4.652431 5.974409 7.421034 4.037468 8.095911 6.398993 2.708873 8.656162 8.968915 1.094515 4.298366 6.673456 7.445834 4.489728 8.580401 6.575541 6.923064 7.087768 9.526171 10.022344 1.801536 1.817827 0.000000 1.0830584 0.3092767 0.2436062 -9.93027 -9.91906 -9.91748 -9.91374 -9.90549 -9.90498 -9.90368 -9.90351 -9.90276 -9.90118 -9.90019 -9.89722 -0.98946 -0.86230 -0.79929 -0.75610 -0.74568 -0.70391 -0.68079 -0.66732 -0.65437 -0.63054 -0.58244 -0.56174 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6.068200 7.496986 5.179027 8.029108 5.711710 5.976541 7.341043 8.612401 4.437625 9.454848 6.902835 3.307141 9.928640 10.321410 1.099860 5.624927 8.059260 8.580712 4.519670 9.960580 6.710720 7.580396 7.583788 10.767973 11.399515 1.817916 0.000000 2.132629 2.698463 5.093887 6.415673 4.004086 6.754980 5.086465 4.590611 5.946525 7.646169 4.073407 8.152189 6.454652 2.739584 8.877828 9.115731 1.103466 4.163068 6.595106 7.783635 4.525185 8.573325 6.518059 6.966493 7.194628 9.791072 10.166544 1.794129 1.817918 0.000000 1.0593079 0.3022326 0.2358538 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7515 LenP2D= 25238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.98D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.198960274281 -708.281031983639 -0.082071709358 -708.415157927112 -0.134125943474 -708.424064307727 -0.008906380614 -708.433799946005 -0.009735638278 -708.434828869653 -0.001028923648 -708.434871119233 -0.000042249580 -708.434884359701 -0.000013240468 -708.434894604010 -0.000010244309 -708.434894339644 0.000000264366 -708.434894982744 -0.000000643100 -708.434895083179 -0.000000100435 -708.434895107301 -0.000000024123 -708.434895108155 -0.000000000854 -708.434895108225 -0.000000000070 -708.434895108236 -0.000000000010 -708.434895108242 -0.000000000006 -708.434895108 17 7.055434198030e+02 -3.866979390976e+03 1.343674205532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85794849e-01 -2.49386817e-01 4.05312113e-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 8 7 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 -0.009295303 -0.007157829 -0.000765371 -0.008573757 -0.006166783 0.001283246 0.004807534 0.002143375 -0.001864454 -0.007116064 -0.008988488 0.000445611 -0.006934588 0.014060688 0.000344615 0.001399500 0.017560531 0.002302292 0.001262430 -0.005142093 -0.001625707 -0.022513954 -0.005588107 -0.002503507 0.022790335 -0.001289542 0.002497594 -0.008433603 -0.010581452 -0.001480304 -0.004381183 0.007859692 -0.000127384 -0.002528838 0.008507860 0.001710709 0.006758325 -0.015271024 -0.000608362 0.013623948 0.004967668 0.000118451 0.011742912 -0.003774782 -0.002374085 0.011026338 -0.005065045 0.000076510 -0.004960124 -0.005382650 -0.000038020 -0.001713288 0.000200331 -0.000001882 0.001674489 0.003284418 0.000150569 0.005670441 0.004523762 0.001513337 -0.001490394 -0.003388482 0.001161245 0.001156508 0.004407318 0.000084972 -0.004793924 0.000863027 0.000011294 -0.004335333 -0.004586662 0.001975682 0.003857373 -0.000025773 0.000159040 0.001653927 -0.003823536 -0.001438432 0.005219583 0.000977415 -0.000026170 -0.000339443 0.005667245 0.002799102 -0.005395492 0.005685045 -0.000619121 0.000161644 0.005523874 -0.003161471 0.022790335 0.006371784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.444131938459 -708.444170142292 -0.000038203833 -708.444249858243 -0.000079715951 -708.444250068454 -0.000000210211 -708.444250024811 0.000000043643 -708.444250184467 -0.000000159655 -708.444250189120 -0.000000004653 -708.444250189448 -0.000000000328 -708.444250189558 -0.000000000110 -708.444250189551 0.000000000007 -708.444250190 10 7.048918064580e+02 -3.841848651042e+03 1.331483512341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 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 -18.793228 -13.992309 -9.988465 -9.945672 -9.939406 -9.937596 -9.927008 -9.926544 -9.918855 -9.909790 -9.908765 -9.908637 -9.908160 -9.907805 -9.905810 -9.903057 -9.902798 -0.976328 -0.862324 -0.792896 -0.751255 -0.741914 -0.700763 -0.677718 -0.663161 -0.652607 -0.626963 -0.583170 -0.562687 -0.549793 -0.525018 -0.492419 -0.470348 -0.466811 -0.446466 -0.437749 -0.410538 -0.405904 -0.402903 -0.390468 -0.388008 -0.376751 -0.368740 -0.361779 -0.360151 -0.356323 -0.339667 -0.338888 -0.330989 -0.305887 -0.297098 -0.292095 -0.287522 -0.270687 -0.254295 -0.235734 -0.216042 -0.203724 -0.193860 -0.077644 -0.062309 -0.033688 -0.011545 0.029994 0.052971 0.080192 0.083191 0.101290 0.104981 0.110862 0.117645 0.125148 0.130644 0.132347 0.142348 0.161744 0.165833 0.170376 0.177741 0.177902 0.182442 0.184115 0.191494 0.207825 0.216882 0.217961 0.232476 0.234544 0.240211 0.242363 0.251922 0.258613 0.266514 0.268421 0.274156 0.290622 0.297216 0.303799 0.309776 0.319595 0.327596 0.332908 0.333057 0.342127 0.348323 0.351222 0.356290 0.365945 0.369189 0.374555 0.380390 0.389526 0.394819 0.411782 0.414278 0.420210 0.423705 0.425929 0.430478 0.437255 0.451060 0.461729 0.469885 0.485415 0.497318 0.498796 0.527563 0.538710 0.544502 0.579530 0.586077 0.591884 0.596889 0.598446 0.609793 0.643381 0.653355 0.669603 0.684625 0.685064 0.709100 0.747484 0.789513 0.793033 0.815778 0.838106 0.849265 0.849939 0.875938 0.896801 0.927435 0.944844 0.948220 0.975166 0.985619 0.999894 1.010451 1.027646 1.039872 1.052703 1.062796 1.096332 1.096667 1.123038 1.133397 1.142513 1.172241 1.187322 1.220443 1.232164 1.234817 1.261886 1.297738 1.375543 1.421089 1.454316 1.480679 1.495557 1.780586 22.265963 22.456778 22.494289 22.522603 22.551581 22.572857 22.608804 22.640592 22.644971 22.681816 22.693429 22.741610 22.764823 22.771345 22.795454 31.566159 41.557709 29.116220 22.044772 15.955183 15.954119 15.958451 15.956077 15.954527 15.953951 15.953347 15.952755 15.953534 15.955091 15.954327 15.955173 15.953593 15.955057 15.953296 2.488881 1.923431 1.519714 1.587145 1.567739 1.637178 1.668175 1.652787 1.542169 1.616345 1.592813 1.595540 1.449252 1.546654 1.574971 1.467816 1.190037 1.546560 1.247978 1.193131 1.361294 1.391336 1.272064 0.948369 1.358003 1.367141 1.360632 1.022723 1.367426 1.351930 1.043467 1.418943 1.556189 1.211926 1.752875 1.903155 1.163807 1.367552 1.351249 1.891458 1.416439 1.480137 1.496363 1.561341 1.481493 1.577539 1.633081 1.979761 1.118791 1.825672 1.295763 1.146728 1.159634 1.202736 1.188353 1.206259 1.638321 1.141038 1.369752 1.247114 1.751360 1.320027 1.429634 1.074691 1.714878 1.397630 1.611401 1.667404 1.035167 1.275159 1.329469 1.265865 1.187068 1.482458 1.320816 1.486779 1.344799 1.645134 1.282039 1.609321 1.727072 1.356873 1.858205 1.709587 1.836865 1.417991 2.434560 1.550655 1.843740 1.468400 1.694662 2.336187 1.464750 1.923532 1.553661 2.120511 2.322429 1.500909 2.111517 1.540015 1.441533 2.648045 2.118565 1.489478 2.189757 1.999020 2.210053 1.578100 2.019986 1.594737 2.043183 2.350795 3.080058 2.162131 2.295831 2.736041 1.651916 2.478195 2.817244 3.214956 2.645438 2.022390 2.557584 2.592661 2.215238 2.241955 2.734215 2.425845 2.248922 2.391562 2.457132 2.733015 2.761570 2.870921 2.740823 2.874126 2.807062 2.902782 2.988330 2.855507 2.935171 2.775971 2.816098 2.505389 2.638947 2.543048 2.835408 2.829489 2.709299 2.823014 2.833560 2.935132 2.724791 2.774665 3.145709 2.743948 2.906996 2.836839 3.220159 3.116473 3.565051 5.421272 57.412522 57.405481 57.408082 57.391382 57.407980 57.401419 57.405601 57.396718 57.407598 57.406173 57.402940 57.397122 57.395901 57.388462 57.375968 80.070175 105.841862 7.048918064580D+02 PT3064.600S 2018-02-28T17:29:33.000+01:00 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 O N 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13235 0.85934 0.94779 0.89610 1.01989 1.11560 1.29226 0.22407 0.29771 0.47583 1.15965 0.83037 0.87641 0.75178 0.96334 1.10557 0.88924 -0.02243 0.17547 0.31681 1.17431 0.81377 0.74200 0.52940 0.90308 0.90006 0.80283 -0.18209 -0.09661 0.23006 1.17436 0.81375 0.74809 0.51443 0.90456 0.91572 0.77450 -0.11565 -0.15665 0.21621 1.17439 0.81382 0.76303 0.41809 0.85946 0.93876 0.77407 0.08577 0.04238 0.22109 1.17434 0.81381 0.75311 0.45841 0.92435 0.91277 0.77105 -0.11921 -0.32044 0.21061 1.17445 0.81388 0.75793 0.39510 0.92061 0.90173 0.73373 -0.13103 -0.18979 0.20448 1.17438 0.81397 0.75252 0.55402 0.94193 0.92238 0.75406 0.04225 0.15977 0.23480 1.17438 0.81397 0.75250 0.57818 0.93900 0.92628 0.75134 0.17981 0.11487 0.24958 1.17435 0.81395 0.75165 0.55347 0.92405 0.94052 0.75852 0.01584 0.15420 0.26094 1.17432 0.81399 0.74902 0.54792 0.92412 0.91835 0.79621 0.08922 0.22360 0.25331 1.17438 0.81398 0.75195 0.56973 0.91549 0.94197 0.75646 0.08628 0.19395 0.25262 1.17419 0.81422 0.72254 0.75586 0.93956 0.87011 0.92368 0.26176 0.17048 0.22094 1.17441 0.81402 0.78534 0.26964 0.79363 0.93742 0.80005 -0.02276 0.17195 0.19612 1.17440 0.81409 0.75260 0.54001 0.92726 0.92744 0.75298 0.06795 0.08170 0.24813 1.17440 0.81413 0.75297 0.54175 0.94153 0.91500 0.75446 0.14183 -0.03232 0.24497 1.17437 0.81430 0.75187 0.67414 0.90126 0.74950 0.97680 0.17902 0.08451 0.20710 0.51305 0.22451 0.51583 0.24287 0.52293 0.23755 0.51218 0.23763 0.51657 0.24175 0.51256 0.24902 0.50826 0.25276 0.50825 0.25246 0.51647 0.25733 0.51607 0.25302 0.51035 0.25347 0.51388 0.25784 0.51034 0.25345 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 O N 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 -0.260923 -0.046207 0.183179 0.210685 -0.090854 0.421201 0.418916 -0.350083 -0.479898 -0.347480 -0.490057 -0.456815 -0.853337 0.080186 -0.286566 -0.248715 -0.512851 0.262444 0.241297 0.239522 0.250192 0.241675 0.238428 0.238981 0.239288 0.226204 0.230910 0.236186 0.228283 0.236207 0.00000 3.56916971e-01 -2.30837309e-01 3.38469243e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9072 -0.5867 0.0009 1.0804 -87.7229 -85.9961 -104.3483 -3.1404 -0.0272 -0.0547 4.9662 6.6930 -11.6592 -3.1404 -0.0272 -0.0547 10.2753 2.5647 0.2906 10.2296 33.7475 -0.1810 -9.1573 1.6164 0.0721 -0.0347 -3914.5473 -1316.7878 -125.6614 -138.9700 3.5650 57.2068 1.9137 4.8927 2.6794 -894.7288 -818.6466 -276.2436 0.6468 0.9258 -0.5992 0 -708.4442502 7.142E-9 7.999E-6 3.6922407,4.97608,-8.6683207,-2.334827,-0.0201877,-0.0406692 C01 [X(C15H13N1O1)] 0.356917 -0.2308373 0.0003385 @ -0.000030204 0.000006652 -0.000002635 -0.000010505 -0.000019310 -0.000001724 0.000007244 0.000000516 -0.000004117 -0.000010459 -0.000005522 -0.000003731 -0.000001344 0.000006412 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AuxInfo=1/0/N:13,17,16,15,12,10,9,8,11,7,6,4,5,14,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s5;s6s8;s4;s7;s6;s7;s1s2s11;s10;s12s15;s1;s8;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000269185 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:13,17,16,15,12,10,9,8,11,7,6,4,5,14,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s5;s6s8;s4;s7;s6;s7;s1s2s11;s10;s12s15;s1;s8;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19357.inp" -scrdir="/scratch/" chk=000269185-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269185 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 16 14 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 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 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 0 2 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 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| 0.000104 0.000022 0.023240 0.005442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.319923e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.0290992374 196 460 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:13,17,16,15,12,10,9,8,11,7,6,4,5,14,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s5;s6s8;s4;s7;s6;s7;s1s2s11;s10;s12s15;s1;s8;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364121 0.000000 4.210441 2.508436 0.000000 5.677937 3.808566 1.473330 0.000000 3.615002 1.385387 1.451246 2.502804 0.000000 6.421811 4.233598 2.521996 1.452299 2.853855 0.000000 3.684517 2.868146 1.458206 2.619832 2.462411 3.905343 0.000000 4.741772 2.378073 2.519028 2.881868 1.441102 2.450016 3.806094 0.000000 6.007306 3.658405 2.899551 2.511717 2.452101 1.441344 4.351133 1.377283 0.000000 6.681239 5.075864 2.579956 1.435566 3.857798 2.448232 3.167145 4.312408 3.784021 0.000000 2.388704 2.429174 2.461232 3.858375 2.760881 4.974283 1.402289 4.199824 5.090427 4.560344 0.000000 7.845005 5.660170 3.838582 2.504748 4.282506 1.429214 5.119649 3.736963 2.470855 2.811448 6.297195 0.000000 4.855573 4.381545 2.651512 3.227682 3.912941 4.673192 1.520290 5.159970 5.458110 3.069346 2.472459 5.622134 0.000000 1.388761 1.336783 2.822942 4.289237 2.328624 5.067835 2.451115 3.606361 4.774047 5.319194 1.422475 6.483556 3.803156 0.000000 8.035321 6.290895 3.860818 2.486550 4.985830 2.824283 4.568280 5.130900 4.265016 1.402231 5.958289 2.424735 4.377225 6.659708 0.000000 8.563063 6.552009 4.372215 2.900006 5.172969 2.464964 5.401833 4.912870 3.763328 2.455747 6.722726 1.397389 5.521163 7.175258 1.421214 0.000000 1.477004 2.724573 5.081293 6.480158 4.109856 6.951592 4.886519 4.876702 6.241512 7.650631 3.729837 8.374247 6.193016 2.435657 8.936785 9.271863 0.000000 4.751035 2.522759 3.481143 3.974291 2.164564 3.459244 4.626963 1.093578 2.170188 5.405812 4.752165 4.638681 6.063380 3.858022 6.202175 5.894466 4.548228 0.000000 6.896178 4.532283 3.995595 3.493203 3.452083 2.188390 5.447104 2.154441 1.096170 4.636163 6.152580 2.669494 6.537313 5.733692 4.864616 4.065036 6.964016 2.524549 0.000000 6.571410 5.312785 2.846183 2.197294 4.273552 3.450358 2.894901 5.008572 4.693772 1.085996 4.275947 3.896064 2.305366 5.281488 2.128096 3.416595 7.698714 6.084315 5.618883 0.000000 2.578975 3.391086 3.466175 4.781936 3.852128 5.987620 2.176653 5.289291 6.175018 5.282573 1.093032 7.265985 2.654744 2.170136 6.681438 7.575541 4.050244 5.804749 7.241969 4.805637 0.000000 8.492088 6.207237 4.695564 3.484444 4.878006 2.174415 6.055830 4.033544 2.659050 3.907875 7.148360 1.096609 6.668159 7.171790 3.427420 2.169072 8.864283 4.751711 2.386341 4.992663 8.159710 0.000000 4.716493 4.792410 3.531167 4.294467 4.613266 5.726897 2.158555 5.962581 6.413014 4.161565 2.506598 6.717841 1.102734 3.929057 5.440700 6.616440 6.152679 6.775312 7.504529 3.332269 2.208345 7.756050 0.000000 5.551252 4.938279 3.008570 3.267438 4.333188 4.678298 2.189773 5.460169 5.597444 2.846974 3.217537 5.474359 1.105296 4.472400 4.025035 5.229376 6.851533 6.411663 6.638595 2.009734 3.418729 6.536659 1.778877 0.000000 5.554521 4.937550 3.005334 3.262010 4.330248 4.671285 2.189782 5.455270 5.590752 2.843332 3.220277 5.466672 1.105236 4.474133 4.020269 5.222515 6.853854 6.407172 6.631247 2.011557 3.423379 6.528438 1.778944 1.789111 0.000000 8.818818 7.224084 4.738773 3.468153 5.964953 3.920041 5.220191 6.203213 5.360822 2.160974 6.622005 3.419494 4.723685 7.468380 1.095806 2.184389 9.811453 7.281301 5.942052 2.431303 7.225161 4.337995 5.703248 4.265592 4.262609 0.000000 9.655525 7.620249 5.467271 3.995052 6.237060 3.460222 6.477675 5.877071 4.642488 3.446807 7.810143 2.172496 6.510351 8.268214 2.190568 1.095079 10.343526 6.807703 4.753840 4.311549 8.646797 2.512858 7.593163 6.161229 6.154242 2.522555 0.000000 2.132618 2.698868 5.094795 6.417054 4.004725 6.755885 5.086699 4.590831 5.946813 7.648403 4.073275 8.153281 6.454268 2.739796 8.880105 9.117428 1.103470 4.162789 6.595083 7.786509 4.524415 8.574061 6.516063 7.193368 6.968176 9.793804 10.168275 0.000000 2.048921 3.795639 6.068200 7.496986 5.179027 8.029108 5.711710 5.976540 7.341044 8.612401 4.437625 9.454847 6.902836 3.307141 9.928640 10.321409 1.099860 5.624927 8.059260 8.580711 4.519670 9.960580 6.710719 7.580396 7.583788 10.767973 11.399515 1.817916 0.000000 2.132629 2.698463 5.093887 6.415673 4.004086 6.754980 5.086465 4.590610 5.946526 7.646169 4.073407 8.152189 6.454653 2.739583 8.877828 9.115730 1.103466 4.163068 6.595106 7.783635 4.525184 8.573326 6.518059 6.966493 7.194628 9.791072 10.166544 1.794129 1.817918 0.000000 C15H13NO 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 0 210.1665999999999 AuxInfo=1/0/N:13,17,16,15,12,10,9,8,11,7,6,4,5,14,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s5;s6s8;s4;s7;s6;s7;s1s2s11;s10;s12s15;s1;s8;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0593080 0.3022326 0.2358538 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= 8256 NPrTT= 42591 LenC2= 7515 LenP2D= 25238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.98D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.221964766769 -708.298055645018 -0.076090878249 -708.425359547384 -0.127303902366 -708.434857076414 -0.009497529031 -708.442992563684 -0.008135487270 -708.444110166998 -0.001117603314 -708.444156707957 -0.000046540959 -708.444168390002 -0.000011682045 -708.444254178505 -0.000085788502 -708.444253990030 0.000000188475 -708.444254502328 -0.000000512298 -708.444254598750 -0.000000096422 -708.444254616475 -0.000000017725 -708.444254617118 -0.000000000643 -708.444254617179 -0.000000000061 -708.444254617217 -0.000000000038 -708.444254617 16 7.048917684659e+02 -3.841848592281e+03 1.331483469961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202008. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 9.23D+02 1.46D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.70D+02 1.89D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 1.16D+00 9.60D-02. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 5.27D-04 2.21D-03. 67 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 4.77D-08 2.33D-05. 13 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 6.92D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 2.19D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.372 0.695 184.650 0.013 -0.064 75.408 615.552 8.555 398.069 0.011 -0.237 117.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1724.200S 2018-02-28T17:36:54.000+01:00 -18.79323 -13.99231 -9.98847 -9.94567 -9.93941 -9.93760 -9.92701 -9.92654 -9.91886 -9.90979 -9.90876 -9.90864 -9.90816 -9.90780 -9.90581 -9.90306 -9.90280 -0.97633 -0.86232 -0.79290 -0.75126 -0.74191 -0.70076 -0.67772 -0.66316 -0.65261 -0.62696 -0.58317 -0.56269 -0.54979 -0.52502 -0.49242 -0.47035 -0.46681 -0.44647 -0.43775 -0.41054 -0.40590 -0.40290 -0.39047 -0.38801 -0.37675 -0.36874 -0.36178 -0.36015 -0.35632 -0.33967 -0.33889 -0.33099 -0.30589 -0.29710 -0.29210 -0.28752 -0.27069 -0.25430 -0.23573 -0.21604 -0.20372 -0.19386 -0.07764 -0.06231 -0.03369 -0.01155 0.02999 0.05297 0.08019 0.08319 0.10129 0.10498 0.11086 0.11764 0.12515 0.13064 0.13235 0.14235 0.16174 0.16583 0.17037 0.17774 0.17790 0.18244 0.18411 0.19149 0.20782 0.21688 0.21796 0.23248 0.23454 0.24021 0.24236 0.25192 0.25861 0.26651 0.26841 0.27415 0.29061 0.29721 0.30380 0.30977 0.31959 0.32760 0.33291 0.33306 0.34213 0.34833 0.35122 0.35629 0.36595 0.36919 0.37455 0.38039 0.38953 0.39482 0.41178 0.41428 0.42021 0.42370 0.42593 0.43048 0.43726 0.45106 0.46173 0.46988 0.48541 0.49731 0.49879 0.52756 0.53871 0.54451 0.57953 0.58608 0.59189 0.59688 0.59845 0.60979 0.64338 0.65336 0.66960 0.68462 0.68506 0.70910 0.74749 0.78952 0.79303 0.81578 0.83810 0.84926 0.84993 0.87594 0.89680 0.92743 0.94485 0.94822 0.97517 0.98561 0.99989 1.01044 1.02765 1.03987 1.05271 1.06280 1.09633 1.09666 1.12304 1.13338 1.14250 1.17223 1.18731 1.22045 1.23217 1.23482 1.26188 1.29774 1.37554 1.42109 1.45432 1.48068 1.49555 1.78059 22.26596 22.45678 22.49429 22.52260 22.55158 22.57286 22.60880 22.64059 22.64497 22.68181 22.69343 22.74161 22.76482 22.77134 22.79545 31.56616 41.55771 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 O N 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 -0.260923 -0.046197 0.183272 0.210502 -0.090892 0.421293 0.418898 -0.350079 -0.479877 -0.347531 -0.490024 -0.456819 -0.853367 0.080187 -0.286542 -0.248712 -0.512865 0.262439 0.241299 0.239548 0.250186 0.241680 0.238437 0.238995 0.239301 0.226200 0.230910 0.236190 0.228282 0.236210 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 O N C C C C C C C C C C C C C C C -0.260923 -0.046197 0.183272 0.210502 -0.090892 0.421293 0.418898 -0.087640 -0.238578 -0.107983 -0.239838 -0.215139 -0.136634 0.080187 -0.060343 -0.017802 0.187817 0.00000 -3.62038966e-01 2.22768882e-01 1.61688350e-04 2.99371568e+02 6.94868512e-01 1.84650060e+02 1.26084774e-02 -6.39540313e-02 7.54077306e+01 -7.5455 -3.8857 -0.0004 -0.0003 0.0005 3.8962 7.6713 69.7322 105.5859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8984 69.7307 105.5834 145.6771 158.5499 189.6461 216.0576 228.3993 246.0383 310.2541 326.9811 360.6491 377.2091 404.9812 414.9158 489.1895 494.7863 526.5886 548.8063 550.9546 553.1229 600.7221 617.7967 660.4691 676.4100 735.0856 759.8694 765.0264 812.5399 837.9290 844.8495 869.4409 887.2380 909.5615 956.7663 964.9194 979.5432 985.7674 994.5457 1009.3989 1045.7394 1047.5536 1056.8838 1114.2175 1118.3874 1151.1351 1152.9609 1179.2989 1188.3370 1232.9938 1262.1966 1283.2908 1302.1843 1347.7351 1362.4261 1374.5192 1395.0308 1401.7052 1422.2451 1435.6741 1448.2348 1456.5353 1466.1705 1483.6273 1489.8268 1495.9844 1530.0719 1551.9401 1589.0006 1616.6181 1631.5754 2980.0148 2997.6018 3065.0776 3085.7105 3097.0370 3121.7966 3129.2113 3135.0556 3137.8304 3160.0573 3167.0598 3170.2159 3248.6905 3.3686 3.9097 3.1345 1.1652 3.6801 3.9104 3.7766 3.9517 4.6950 3.2569 1.3060 3.6553 6.1297 4.2314 2.8666 2.9608 5.5115 7.2119 3.5427 5.3080 4.8431 3.7053 5.5120 3.7505 5.6086 3.2041 1.3105 6.2361 2.4725 4.8990 1.7758 1.4190 1.7729 8.0200 1.3743 6.8010 2.6517 1.3381 1.3749 4.1403 1.5621 2.0626 2.2013 1.2562 1.9958 1.3471 1.4147 1.2152 1.4585 1.9505 1.7513 2.9428 2.4948 4.2747 4.1325 4.0592 4.5596 1.2240 1.9160 1.7001 1.0511 2.1513 1.0658 1.0477 1.2369 4.0212 3.4907 7.0980 6.0732 6.0738 7.1237 1.0374 1.0293 1.0983 1.0982 1.1040 1.0870 1.0889 1.0908 1.1046 1.0993 1.0925 1.0967 1.0892 0.0001 0.0112 0.0206 0.0146 0.0545 0.0829 0.1039 0.1215 0.1675 0.1847 0.0823 0.2801 0.5139 0.4089 0.2908 0.4175 0.7950 1.1783 0.6287 0.9493 0.8730 0.7878 1.2395 0.9639 1.5119 1.0201 0.4458 2.1504 0.9618 2.0266 0.7468 0.6320 0.8223 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