License is going to expire in 1071 days on Friday Septempber 13rd, 2019 This copy of MOLCAS is licensed to Carmen Sousa ^^^^^ M O L C A S ^^^^^^^ version 7.8 patchlevel 047 ^^^^^ ^^^^^^^ ^^^^^^^ ^^^ ^^^ ^^^^^^^ ^^^^ ^^^ ^^^ ^^^ ^^^^ ^^^ ^^^ ^^^^ ^^^ ^^^ ^^^ ^^ ^^^^^ ^^ ^^^^ ^^^^ ^^^^ ^ ^^^ ^ ^^^ ^^^^ ^^^^ ^ ^ ^^^^ ^^ ^^^^ ^ ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ ^^^^^^^^^^^^^ ^^^ ^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^^^^^ Copyright, all rights, reserved: Permission is hereby granted to use but not to reproduce or distribute any part of this program. The use is restricted to research purposes only. Lund University Sweden, 2010. For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. ------------------------------------------------------------------- | | Project = test010.input | Submitted from = /home/g4rosendo/molcas | Scratch area = /scratch/g4rosendo/test010.input.13286 | Save outputs to = /home/g4rosendo/molcas | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ | | Scratch area is empty | | MOLCAS_ISDEV = PRODUCTION | MOLCAS_CPUS = 8 | MOLCAS_COLOR = NO | ------------------------------------------------------------------- --- Start Module: auto at Fri Oct 7 14:26:33 2016 ++ --------- Input file --------- >export MOLCAS_PRINT=VERBOSE &SEWARD &END Title HCl molecule Symmetry X Y Basis set Cl.ECP.HW.3s3p.2s2p.7e-LANL2DZ. Cl 0.00000 0.00000 2.40000 End of basis Basis set H.ANO-L...3s2p. H 0.00000 0.00000 0.00000 End of basis ECPShow &FFPT &END TITLE Add a small electric field in the z direction DIPO Z 0.001 &SCF &END Title HCl molecule Occupied 2 1 1 0 &MBPT2 &END Title HCl molecule Deleted 0 0 0 0 &RASSCF &END Title HCl molecule Symmetry 1 Spin 1 nActEl 6 0 0 CIroot 1 1 1 Inactive 1 0 0 0 Ras2 2 2 2 0 LumOrb Thrs 1.0E-10 1.0E-7 1.0E-7 Iter 50,25 &CASPT2 &END Title HCl MaxIterations 20 IPEA 0.0 >>LINK $Project.ScfOrb INPORB &SEWARD &END Title HCl molecule Symmetry X Y Basis set Cl.ECP.HW.3s3p.2s2p.7e-LANL2DZ. Cl 0.00000 0.00000 2.40000 End of basis Basis set H.ANO-L...3s2p. H 0.00000 0.00000 0.00000 End of basis Vectors OrbContributions EFLD 0 Multipoles 3 -- ---------------------------------- --- Start Module: seward at Fri Oct 7 14:26:33 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SEWARD with 2000 MB of memory at 14:26:33 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Basis Set 1 Label: CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ. Basis set is read from library:basis_library Basis Set Reference(s): Ref: W.R. Wadt and P.J. Hay, J. Chem. Phys. 82 (1985) 284 core [Ne], Valence [3s, 3p] Basis Set 2 Label: H.ANO-L...3S2P. Basis set is read from library:basis_library Basis Set Reference(s): P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * HCl molecule * * * **************************************************************************************** Integrals are discarded if absolute value <: 0.10E-12 Integral cutoff threshold is set to <: 0.10E-11 Symmetry information: --------------------- --- Group Generators --- Reflection in the yz-plane Reflection in the xz-plane Character Table for C2v E s(yz) s(xz) C2(z) a1 1 1 1 1 z b1 1 -1 1 -1 x, xz, Ry b2 1 1 -1 -1 y, yz, Rx a2 1 -1 -1 1 xy, Rz, I Unitary symmetry adaptation Basis set information: ---------------------- Basis set label:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... Valence basis set: ================== Associated Effective Charge 7.000000 au Associated Actual Charge 17.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X p 3 2 X Effective Core Potential specification: ======================================= Projection basis set Shell nPrim nBasis s 18 18 p 17 17 d 15 15 Label Cartesian Coordinates / Bohr CL 0.0000000000 0.0000000000 2.4000000000 Basis set label:H.ANO-L...3S2P...... Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 8 3 X p 4 2 X Label Cartesian Coordinates / Bohr H 0.0000000000 0.0000000000 0.0000000000 Molecular structure info: ------------------------- ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 CL 0.000000 0.000000 2.400000 0.000000 0.000000 1.270025 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Rigid rotor info: ----------------- Total mass (a) : 35.97668 Center of mass X Y Z 0.00000 0.00000 2.33277 Reference system based on center of mass Coordinates and Masses of Atoms, in au and a X Y Z Mass 0.00000 0.00000 0.06723 34.96885 0.00000 0.00000 -2.33277 1.00782 The Moment of Inertia Tensor / au X Y Z X 0.1029E+05 Y 0.0000E+00 0.1029E+05 Z 0.0000E+00 0.0000E+00 0.0000E+00 The Principal Axis and Moment of Inertia (au) Eigenvalues :0.1029E+05 0.1029E+05 0.0000E+00 X' Y' Z' Eigenvectors: X 0.1000E+01 0.0000E+00 0.0000E+00 Y 0.0000E+00 0.1000E+01 0.0000E+00 Z 0.0000E+00 0.0000E+00 0.1000E+01 The Rotational Constants (cm-1) (GHz) 10.669 319.850 10.669 319.850 ******************************************* * * * R I G I D - R O T O R A N A L Y S I S * * * ******************************************* j(Max): 5 Rotor Type: Linear Rotor Asymmetry parameter: -1.000 Prolate = -1 Oblate = 1 Rotational energies / cm-1 E(J= 0) = 0.000 E(J= 1) = 21.338 E(J= 2) = 64.014 E(J= 3) = 128.029 E(J= 4) = 213.381 E(J= 5) = 320.072 Primitive basis info: --------------------- ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... Type s No. Exponent Contraction Coefficients 1 0.223100000D+01 -0.490059 0.000000 2 0.472000000D+00 1.254268 0.000000 3 0.163100000D+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 4 0.629600000D+01 -0.063564 0.000000 5 0.633300000D+00 1.014136 0.000000 6 0.181900000D+00 0.000000 1.000000 Basis set:H.ANO-L...3S2P...... Type s No. Exponent Contraction Coefficients 7 0.188614450D+03 0.000964 -0.001312 0.002422 8 0.282765960D+02 0.007492 -0.010345 0.020338 9 0.642483000D+01 0.037595 -0.050495 0.089639 10 0.181504100D+01 0.143395 -0.207386 0.442291 11 0.591063000D+00 0.348636 -0.435088 0.575714 12 0.212149000D+00 0.438297 -0.024730 -0.980289 13 0.798910000D-01 0.165107 0.322526 -0.672154 14 0.279620000D-01 0.021023 0.707275 1.141768 Type p No. Exponent Contraction Coefficients 15 0.230500000D+01 0.112790 -0.210869 16 0.806750000D+00 0.418508 -0.594380 17 0.282362000D+00 0.470008 0.089689 18 0.988270000D-01 0.182626 0.861163 Number of primitives 32 Number of basis functions 17 ************************************************* ******** Primitive Basis Functions (ECP) ******** ************************************************* Basis set:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... Proj. Operator Angular Type: s Exponent Contraction Coefficients Bk-values -4253.1 0.30577E-13 0.56273E-10 0.36802E-07 0.60393E-05 0.26223E-03 0.11711E-01 0.29801 2.3667 7.4968 15.431 29.172 55.249 116.04 320.55 1216.5 3679.9 4753.8 Frac.Occ. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.165661033D+00 -.25031E-01 24.542 19.777 -11.287 -5.3390 -1.7581 -.37325 0.10493 0.43257E-01 -.23374E-01 -.16416E-01 0.13110E-01 0.10493E-01 0.85717E-02 -.58818E-02 0.84094E-02 -.17835E-01 -.16903E-01 0.249424492D+00 0.15276 -74.221 -85.888 57.577 29.578 10.242 2.2500 -.63887 -.26379 0.14258 0.10016 -.80003E-01 -.64046E-01 -.52328E-01 0.35921E-01 -.51270E-01 0.10886 0.10315 0.388230222D+00 -.55517 111.68 170.72 -151.19 -90.438 -34.312 -8.0039 2.3126 0.95759 -.51786 -.36388 0.29073 0.23280 0.19026 -.13067 0.18608 -.39569 -.37486 0.610287426D+00 1.6392 -121.43 -221.43 253.38 197.36 88.181 22.795 -6.7837 -2.8224 1.5276 1.0738 -.85824 -.68744 -.56198 0.38619 -.54865 1.1685 1.1067 0.959355355D+00 -4.3372 110.78 221.10 -302.48 -308.03 -183.42 -56.682 17.754 7.4494 -4.0379 -2.8397 2.2702 1.8187 1.4870 -1.0220 1.4512 -3.0920 -2.9282 0.152306845D+01 11.276 -92.779 -192.39 291.97 367.90 297.03 129.91 -45.179 -19.293 10.488 7.3795 -5.8991 -4.7247 -3.8613 2.6510 -3.7849 8.0362 7.6147 0.241801695D+01 -28.622 75.796 159.28 -253.82 -367.78 -377.65 -230.75 108.07 48.514 -26.593 -18.728 14.959 11.964 9.7594 -6.6713 9.7200 -20.371 -19.342 0.383883336D+01 65.498 -60.744 -128.21 208.47 327.79 396.81 308.34 -190.54 -106.38 60.400 42.781 -34.137 -27.222 -22.109 14.958 -22.849 46.466 44.336 0.609451540D+01 -127.13 47.909 101.27 -165.99 -272.98 -366.44 -331.15 243.37 165.23 -111.39 -81.680 65.546 52.127 42.040 -27.887 46.564 -89.605 -86.308 0.967562655D+01 206.31 -37.174 -78.631 129.31 217.89 311.15 306.82 -244.24 -179.99 142.37 122.63 -102.37 -81.902 -65.541 42.013 -81.706 143.67 140.72 0.153609833D+02 -283.29 28.265 59.804 -98.492 -168.23 -249.13 -257.71 208.98 148.27 -121.28 -126.65 124.73 104.06 83.131 -50.153 126.06 -192.83 -194.48 0.243870313D+02 333.87 -20.879 -44.184 72.821 125.35 189.65 201.32 -161.33 -100.45 69.085 80.901 -102.47 -101.17 -83.105 44.316 -174.98 217.30 230.99 0.387167464D+02 -338.99 14.757 31.232 -51.495 -89.042 -136.46 -146.93 115.45 60.381 -24.463 -24.592 44.988 60.331 57.521 -20.598 220.03 -200.79 -235.78 0.614665407D+02 293.81 -9.7275 -20.589 33.955 58.872 90.926 98.742 -76.453 -34.282 2.7150 -6.3692 0.49155 -9.5850 -13.358 -14.050 -245.14 139.78 202.25 0.975840168D+02 -214.58 5.7314 12.131 -20.009 -34.748 -53.926 -58.897 45.363 18.744 2.3824 11.492 -13.347 -12.810 -14.997 38.292 228.05 -54.974 -138.55 0.154923967D+03 130.91 -2.8073 -5.9421 9.8014 17.038 26.520 29.085 -22.444 -9.1649 -1.5428 -6.6576 8.7554 10.353 14.465 -32.566 -159.58 -10.422 68.902 0.245956627D+03 -62.684 0.99999 2.1167 -3.4916 -6.0729 -9.4705 -10.416 8.0676 3.3387 0.47716 2.3277 -3.1530 -3.8908 -5.7937 13.926 70.904 25.590 -19.787 0.390479688D+03 17.009 -.18956 -.40126 0.66191 1.1517 1.7981 1.9810 -1.5370 -.63853 -.87262E-01 -.44384 0.61347 0.77930 1.2044 -2.9721 -14.791 -9.4254 0.75070 Angular Type: p Exponent Contraction Coefficients Bk-values -151.15 -.96556 0.62101E-11 0.15944E-07 0.24143E-05 0.47544E-03 0.26396E-01 0.78968E-01 0.51363 1.8589 5.0395 10.606 13.426 34.410 97.180 156.45 620.95 Frac.Occ. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.293388108D+00 -.10118E-01 0.45348 -43.138 2.0998 -5.2090 1.5161 0.66823 -1.3462 -.27736 0.26738E-01 -.19206E-01 -.21928E-01 -.97798E-02 -.70155E-02 -.63490E-02 -.40863E-02 -.86535E-03 0.402116632D+00 0.69832E-01 -4.5715 151.10 -.37242 43.241 -13.921 -6.4153 13.499 2.8734 -.32676 0.15772 0.15348 0.82925E-01 0.51657E-01 0.44023E-01 0.28176E-01 0.59098E-02 0.578696514D+00 -.29573 11.946 -261.72 7.5222 -134.43 40.690 17.877 -35.535 -7.2373 0.65218 -.53873 -.64252 -.27123 -.20193 -.18510 -.11905 -.25385E-01 0.860956501D+00 1.0864 -11.334 329.00 -39.633 266.66 -68.456 -24.842 35.556 4.9349 0.81698 1.4120 2.3319 0.64462 0.66767 0.67381 0.43560 0.94874E-01 0.128088917D+01 -3.4556 -8.1436 -338.27 78.826 -382.95 96.848 23.099 15.751 13.676 -6.9630 -3.7242 -7.4318 -1.5631 -2.0200 -2.1301 -1.3764 -.30454 0.193961541D+01 10.154 44.160 306.91 -103.68 443.84 -134.36 -37.259 -104.38 -53.386 22.460 10.609 22.217 4.3019 5.8662 6.2197 3.9916 0.90035 0.293710653D+01 -25.835 -85.309 -266.39 110.85 -453.07 170.81 77.807 182.27 115.08 -54.219 -27.511 -58.572 -10.857 -14.863 -15.641 -9.8816 -2.3135 0.444758003D+01 53.028 115.51 222.04 -104.24 418.86 -187.11 -118.09 -218.28 -173.51 101.51 57.148 127.81 21.326 30.091 31.312 19.139 4.8417 0.673484871D+01 -85.830 -121.83 -178.89 90.202 -360.13 179.87 134.38 216.41 196.90 -133.88 -89.208 -227.70 -29.632 -46.814 -47.952 -27.180 -8.1340 0.101983971D+02 109.31 108.42 139.46 -73.427 292.38 -156.49 -126.39 -192.39 -182.12 126.90 94.724 333.77 22.302 53.518 53.284 24.105 11.126 0.154431536D+02 -109.67 -90.000 -104.62 56.571 -224.99 125.65 105.20 156.62 146.35 -94.734 -69.631 -406.05 11.368 -38.719 -34.869 0.49448 -12.806 0.233851448D+02 88.846 73.674 74.521 -40.974 162.86 -93.408 -79.982 -116.15 -106.05 62.542 40.788 413.33 -48.084 4.8419 -7.5743 -48.036 13.149 0.354114847D+02 -67.342 -58.705 -49.199 27.337 -108.63 63.386 55.395 77.133 69.296 -39.160 -23.741 -350.25 58.066 20.345 52.932 101.13 -12.756 0.536226420D+02 61.437 46.397 28.898 -16.164 64.221 -37.904 -33.892 -43.493 -37.888 21.453 14.449 240.01 -43.793 -23.849 -70.084 -125.65 10.670 0.811992992D+02 -57.156 -37.459 -14.080 7.9095 -31.421 18.693 17.307 17.980 13.576 -7.6704 -7.8742 -125.85 23.148 16.528 55.961 99.339 -4.6825 0.122957876D+03 34.731 25.912 4.9986 -2.8157 11.185 -6.6975 -6.6272 -3.4584 -.37453 0.15789 3.5219 45.643 -7.6100 -7.3553 -28.000 -47.458 -1.6528 0.186191747D+03 -9.1231 -9.7155 -.95169 0.53702 -2.1333 1.2864 1.4304 -.47163 -1.6247 0.91513 -1.0267 -8.7449 0.92336 1.4225 6.5734 10.841 1.0803 Angular Type: d Exponent Contraction Coefficients Bk-values -40.896 -18.767 -12.134 -5.0087 -1.8622 -.59194 -.15399 -.86850E-01 -.21047E-01 -.99694E-03 -.18676E-04 -.20179E-06 -.84156E-09 7.8615 23.876 Frac.Occ. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.687647002D+00 0.61394 -1.8767 0.67201 -.31119 -.89743 -1.5580 3.0663 -4.7086 3.1989 7.8071 16.555 29.099 35.569 -.24222 1.9800 0.893912018D+00 -2.7670 8.4457 -3.0161 1.4110 4.0499 7.0268 -13.862 21.569 -14.244 -34.344 -69.419 -108.42 -100.90 1.0425 -8.9179 0.124190114D+01 7.2123 -21.951 7.7975 -3.7208 -10.583 -18.342 36.350 -57.974 36.266 85.371 156.90 196.43 143.56 -2.4705 23.215 0.176983142D+01 -14.432 43.689 -15.363 7.6074 21.283 36.809 -73.568 122.54 -69.431 -156.22 -241.48 -245.47 -151.70 4.0323 -46.341 0.254725023D+01 22.991 -68.860 23.717 -12.642 -34.264 -59.032 119.94 -215.70 101.27 209.76 278.29 243.90 136.29 -3.5976 73.475 0.370259454D+01 -28.869 84.370 -27.623 17.401 44.159 75.493 -158.83 327.16 -105.22 -219.27 -266.30 -213.15 -112.77 -3.2435 -91.268 0.538196294D+01 26.507 -72.313 20.004 -19.910 -43.799 -73.826 168.91 -429.21 78.611 193.83 228.10 173.89 89.533 21.336 81.343 0.782303457D+01 -13.849 26.191 1.7385 19.768 31.726 53.304 -154.65 474.74 -45.629 -151.65 -177.58 -131.93 -67.011 -50.736 -36.774 0.114843027D+02 -2.8403 34.925 -31.073 -21.206 -20.499 -40.189 138.17 -451.58 25.171 110.79 129.53 94.820 47.802 87.497 -23.128 0.168590856D+02 13.538 -79.617 56.523 29.925 27.465 44.596 -121.91 377.89 -16.549 -78.338 -91.018 -66.015 -33.139 -125.05 67.787 0.247493273D+02 -12.359 86.040 -67.449 -44.308 -41.043 -47.981 96.178 -273.29 12.150 51.782 59.576 42.944 21.501 152.21 -78.871 0.363322910D+02 2.8414 -57.617 58.061 45.062 39.736 38.635 -63.194 166.47 -8.3541 -30.573 -34.796 -24.972 -12.481 -153.69 62.456 0.533362118D+02 4.3588 20.949 -30.930 -28.063 -24.738 -22.297 32.598 -81.074 4.7169 15.016 16.911 12.097 6.0394 118.25 -39.865 0.782981590D+02 -4.2420 0.89499 7.9933 10.574 9.9085 8.7192 -11.929 28.343 -1.8989 -5.3937 -6.0175 -4.2939 -2.1421 -59.532 22.035 0.114942578D+03 2.2448 -3.1073 -.56847 -2.1078 -2.1000 -1.8099 2.3456 -5.3607 0.40084 1.0450 1.1571 0.82427 0.41098 14.283 -7.4999 SO/AO info: ----------- ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a1 Basis function(s) of irrep: z Basis Label Type Center Phase 1 CL 1s 1 1 2 CL 1s 1 1 3 CL 2pz 1 1 4 CL 2pz 1 1 5 H 1s 2 1 6 H 1s 2 1 7 H 1s 2 1 8 H 2pz 2 1 9 H 2pz 2 1 Irreducible representation : b1 Basis function(s) of irrep: x, xz, Ry Basis Label Type Center Phase 10 CL 2px 1 1 11 CL 2px 1 1 12 H 2px 2 1 13 H 2px 2 1 Irreducible representation : b2 Basis function(s) of irrep: y, yz, Rx Basis Label Type Center Phase 14 CL 2py 1 1 15 CL 2py 1 1 16 H 2py 2 1 17 H 2py 2 1 Basis set specifications : Symmetry species a1 b1 b2 a2 Basis functions 9 4 4 0 Nuclear Potential Energy 2.91666667 au Basis set specifications : Symmetry species a1 b1 b2 a2 Basis functions 9 4 4 0 SEWARD will use a sorting area of 73728 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of 2025 Words(Real*8) in the second phase. Integrals are written in MOLCAS2 format Number of integrals written on Disk = 6073 Number of nonzero integrals = 7426 Packing accuracy = 0.1000E-11 Highest disk address written 4676 Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Input file to MOLDEN was generated! CPU times: 1 k4 0.00 k2 0.01 Seward 0.08 Communication 0.00 Elapsed times: 1 k4 0.01 k2 0.00 Seward 0.69 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 55. --- Stop Module: seward at Fri Oct 7 14:26:34 2016 /rc=0 --- *** --- Start Module: ffpt at Fri Oct 7 14:26:35 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module FFPT with 2000 MB of memory at 14:26:35 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() ************************************************************************************************************************** * * * Project: * * Add a small electric field in the z direction * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- HCl molecule Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:34 2016 Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 CL 0.00000 0.00000 1.27003 2 H 0.00000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 2.916667 The following tasks will be executed: ------------------------------------- FFPT DIPO COMP COMP0 Z= 0.001000 I/O statistics -------------- Unit Name Xtent pages MBytes pages MBytes (MBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 11 RUNFILE 0.08 0.01 0.05 0.01 0.05 77 ONEINT 0.99 0.00 0.98 0.00 0.98 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 0.01 1.02 0.01 1.03 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 Elapsed times: 1 Task statistic: 1 --- Stop Module: ffpt at Fri Oct 7 14:26:35 2016 /rc=0 --- *** --- Start Module: scf at Fri Oct 7 14:26:35 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SCF with 2000 MB of memory at 14:26:36 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Input section Header of the integral files: HCl molecule Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:34 2016 ***************************************************************************************************************************** * * * HCl molecule * * * ***************************************************************************************************************************** Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 CL 0.00000 0.00000 1.27003 2 H 0.00000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 2.933467 Orbital specifications : Symmetry species 1 2 3 4 a1 b1 b2 a2 Frozen orbitals 0 0 0 0 Occupied orbitals 2 1 1 0 Secondary orbitals 7 3 3 0 Deleted orbitals 0 0 0 0 Total number of orbitals 9 4 4 0 Number of basis functions 9 4 4 0 Molecular charge 0.000 SCF Algorithm: Conventional Minimized density differences are used Number of density matrices in core 400 Maximum number of NDDO SCF iterations 400 Maximum number of HF SCF iterations 400 Threshold for SCF energy change 0.10E-08 Threshold for density matrix 0.10E-03 Threshold for Fock matrix 0.15E-03 Threshold for linear dependence 0.10E-04 Threshold at which DIIS is turned on 0.15E+00 Threshold at which QNR/C2DIIS is turned on 0.15E+00 Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 DIIS extrapolation of the SCF procedure All orbitals punched on: SCFORB Detected guessorb starting orbitals Convergence information SCF iterations: Energy and convergence statistics Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time Energy Energy Energy Change Delta Norm in Sec. 1 -15.17968351 -30.58554852 12.47239835 0.00E+00 0.14E+00* 0.28E+00* 0.29E+01 0.14E+02 NoneDa 0. 2 -15.29698672 -31.11459895 12.88414556 -0.12E+00* 0.38E-01* 0.20E-01* 0.13E+01 0.49E+00 Damp 0. 3 -15.29930797 -31.07311208 12.84033745 -0.23E-02* 0.11E-01* 0.20E-01* 0.16E+00 0.24E+00 QNRc2D 0. 4 -15.29957417 -31.08225904 12.84921820 -0.27E-03* 0.66E-02* 0.16E-02* 0.23E-01 0.23E-01 QNRc2D 0. 5 -15.29961877 -31.07961286 12.84652742 -0.45E-04* 0.38E-03* 0.23E-03* 0.65E-02 0.61E-02 QNRc2D 0. 6 -15.29961918 -31.08070332 12.84761747 -0.40E-06* 0.14E-03* 0.43E-04 0.95E-03 0.35E-03 QNRc2D 0. 7 -15.29961920 -31.08057444 12.84748857 -0.26E-07* 0.63E-05 0.29E-05 0.11E-03 0.37E-04 QNRc2D 0. 8 -15.29961920 -31.08056835 12.84748248 -0.64E-10 0.24E-06 0.21E-06 0.11E-04 0.11E-04 QNRc2D 0. Convergence after 8 Macro Iterations and 0 additional LS Iterations... This job can be restarted with the RESTART option! ***************************************************************************************************************************** * * * SCF/KS-DFT Program, Final results * * Molcas version 7.8 * * * * * * Final Results * * * ***************************************************************************************************************************** Total SCF energy -15.2996192048 One-electron energy -31.0805683522 Two-electron energy 12.8474824808 Nuclear repulsion energy 2.9334666667 Kinetic energy (interpolated) 6.1954432415 Virial theorem 2.4694954999 Total spin, S(S+1) 0.0000000000 Total spin, S 0.0000000000 Max non-diagonal density matrix element 0.0000000000 Max non-diagonal Fock matrix element 0.0000002121 All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed Molecular orbitals: ------------------- Title: SCF orbitals Molecular orbitals for symmetry species 1: a1 Orbital 1 2 3 4 5 Energy -1.1120 -0.6212 0.0542 0.2138 0.4358 Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 1 CL 1s 0.5567 -0.2008 0.1222 0.1228 -0.2948 2 CL 1s 0.3210 -0.3591 0.3044 0.1139 -2.8547 3 CL 2pz -0.0716 -0.4200 -0.0907 -0.2626 -0.0007 4 CL 2pz -0.0017 -0.2556 -0.0850 -0.7319 1.7922 5 H 1s 0.2375 0.5605 -0.5447 -1.0127 2.7651 6 H 1s -0.0315 -0.0291 -0.9062 0.3257 0.7789 7 H 1s 0.0093 -0.0291 -0.3155 0.4431 -0.5533 8 H 2pz 0.0530 0.0982 0.0732 0.3062 1.8471 9 H 2pz 0.0020 0.0115 0.0354 0.2635 1.2973 Molecular orbitals for symmetry species 2: b1 Orbital 1 2 Energy -0.4798 0.3269 Occ. No. 2.0000 0.0000 1 CL 2px 0.5332 0.1492 2 CL 2px 0.5408 0.5678 3 H 2px 0.0553 -0.9775 4 H 2px 0.0193 -0.7396 Molecular orbitals for symmetry species 3: b2 Orbital 1 2 Energy -0.4798 0.3269 Occ. No. 2.0000 0.0000 1 CL 2py 0.5332 -0.1492 2 CL 2py 0.5408 -0.5678 3 H 2py 0.0553 0.9775 4 H 2py 0.0193 0.7396 Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- CL H 1s 1.8766 0.9463 2px 1.9410 0.0590 2pz 1.1297 0.0474 2py 1.9410 0.0590 Total 6.8884 1.1116 N-E 0.1116 -0.1116 Total electronic charge= 8.000000 Total charge= 0.000000 Mulliken Bond Order analysis ---------------------------- Only bonds with order larger than 0.500 are printed Atom A - Generator Atom B - Generator Bond Order CL :E H :E 1.207 Expectation values of various operators Molecular Properties: --------------------- 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component Total electronic -8.00000000 Total nuclear 8.00000000 Total 0.00000000 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00000000 0.00000000 -17.36853123 Total nuclear 0.00000000 0.00000000 16.80000000 Total 0.00000000 0.00000000 -0.56853123 Total 0.00000000 0.00000000 -1.44506218 Debye 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 2.33276811) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -9.70099310 0.00000000 0.00000000 -9.70099310 0.00000000 -12.55769426 Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47344794 Total -9.70099310 0.00000000 0.00000000 -9.70099310 0.00000000 -7.08424631 Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 2.33276811) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 1.42835058 0.00000000 0.00000000 1.42835058 0.00000000 -2.85670116 Total nuclear -2.73672397 0.00000000 0.00000000 -2.73672397 0.00000000 5.47344794 Total -1.30837339 0.00000000 0.00000000 -1.30837339 0.00000000 2.61674678 Statistics and timing --------------------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Part of the program CPU fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input processing : 0.00 0.00 2) Wave function optimization : 0.03 0.30 Line Search Iterations (QNR steps) : 0.01 0.10 a ) calculation of the density : 0.00 0.00 b ) contraction with integrals : 0.02 0.20 c ) acceleration of convergence : 0.01 0.10 recursive BFGS (QNR steps) : 0.00 0.00 d ) solution to Roothaan-Hall equations : 0.00 0.00 d') rotate MOs C with U (QNR steps) : 0.00 0.00 U=exp(kap) : 0.00 0.00 via Taylor expansion (sin/cos) : 0.00 0.00 via transformation to Schur basis : 0.00 0.00 e') transf. Fck Mat. with C (QNR steps) : 0.00 0.00 f ) other calculations : 0.00 0.00 3) Final processing (generation of outputs) : 0.04 0.40 T O T A L : 0.10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Input file to MOLDEN was generated! I/O statistics -------------- Unit Name Xtent pages MBytes pages MBytes (MBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 11 RUNFILE 0.06 0.01 0.05 0.00 0.00 22 DNSMAX 0.00 0.00 0.00 0.00 0.00 23 TWOHAX 0.00 0.00 0.00 0.00 0.00 29 SOYVEC 0.00 0.00 0.00 0.01 0.00 34 DNSMAT 0.00 0.00 0.00 0.00 0.00 35 TWOHAM 0.00 0.00 0.00 0.00 0.00 36 GRADIENT 0.00 0.00 0.00 0.01 0.00 37 SODGRAD 0.00 0.00 0.00 0.01 0.00 38 SOXVEC 0.00 0.00 0.00 0.01 0.00 39 SODELTA 0.00 0.00 0.00 0.01 0.00 40 ORDINT 2.28 0.07 18.03 0.00 0.03 77 ONEINT 0.98 0.00 1.95 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 0.08 20.03 0.06 0.04 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 0.00 k2 0.00 WfCtl 0.07 SCF 0.08 Communication 0.00 Elapsed times: 1 k4 0.00 k2 0.00 WfCtl 0.18 SCF 0.25 Communication 0.00 Task statistic: 1 Tasks 0. SO_ShlQ 0. Disksize 0. --- Stop Module: scf at Fri Oct 7 14:26:36 2016 /rc=0 --- *** --- Start Module: mbpt2 at Fri Oct 7 14:26:37 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module MBPT2 with 2000 MB of memory at 14:26:37 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() ************************************************************************************************************************** * * * Project: * * HCl molecule * * * ************************************************************************************************************************** Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 CL 0.00000 0.00000 1.27003 2 H 0.00000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 2.933467 Contents of RUNFILE file: ------------------------- Symmetry species 1 2 3 4 a1 b1 b2 a2 Number of basis functions 9 4 4 0 Frozen occupied orbitals 0 0 0 0 Active occupied orbitals 2 1 1 0 Active external orbitals 7 3 3 0 Deleted external orbitals 0 0 0 0 Energies of the active occupied orbitals symmetry species 1 -1.112016 -0.621179 symmetry species 2 -0.479803 symmetry species 3 -0.479803 Energies of the active external orbitals symmetry species 1 0.054172 0.213791 0.435773 0.908903 1.312941 2.051466 9.007901 symmetry species 2 0.326945 0.928862 1.847669 symmetry species 3 0.326945 0.928862 1.847669 ******************************************************************************************************** * Results * ******************************************************************************************************** Conventional algorithm used... SCF energy = -15.2996192048 a.u. Second-order correlation energy = -0.0546233427 a.u. Total energy = -15.3542425474 a.u. Coefficient for the reference state = 0.9896877071 Data processing and timing information: Section time(sec) CPU Elapsed Input data processing 0.00 0.06 Transformation of integrals 0.00 0.00 MBPT2 calculations (BJAI) 0.00 0.00 Total MBPT2 calculations 0.00 0.06 CPU times: 1 Elapsed times: 1 Task statistic: 1 --- Stop Module: mbpt2 at Fri Oct 7 14:26:37 2016 /rc=0 --- *** --- Start Module: rasscf at Fri Oct 7 14:26:37 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module RASSCF with 2000 MB of memory at 14:26:38 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Orbital specification was read from input. Header of the ONEINT file: -------------------------- HCl molecule Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:34 2016 OrdInt status: non-squared Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 CL 0.00000 0.00000 1.27003 2 H 0.00000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 2.933467 Wave function specifications: ----------------------------- Number of closed shell electrons 2 Number of electrons in active shells 6 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 1 Number of active orbitals 6 Number of secondary orbitals 10 Spin quantum number 0.0 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 a1 b1 b2 a2 Frozen orbitals 0 0 0 0 Inactive orbitals 1 0 0 0 Active orbitals 2 2 2 0 RAS1 orbitals 0 0 0 0 RAS2 orbitals 2 2 2 0 RAS3 orbitals 0 0 0 0 Secondary orbitals 6 2 2 0 Deleted orbitals 0 0 0 0 Number of basis functions 9 4 4 0 CI expansion specifications: ---------------------------- Number of configuration state fnc. 55 Number of determinants 66 Number of root(s) required 1 Root chosen for geometry opt. 1 CI root used 1 highest root included in the CI 1 max. size of the explicit Hamiltonian 55 Optimization specifications: ---------------------------- RASSCF algorithm: Conventional Maximum number of macro iterations 50 Maximum number of SX iterations 25 Threshold for RASSCF energy 0.100E-09 Threshold for max MO rotation 0.100E-06 Threshold for max BLB element 0.100E-06 Level shift parameter 0.500E+00 Make Quasi-Newton update The MO-coefficients are taken from the file: INPORB Title: SCF orbitals Total molecular charge 0.00 ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) iter iter root energy change param element value shift minimum type update CPU ############################################################################### ############################################################################### ### ### ### ### ### Large orbital rotation. ### ### ### ### ### ############################################################################### ############################################################################### Molecular orbital 3 of symmetry 1 MO space 2 weight is 0.406177 1 1 14 1 -15.30216083 0.00E+00 -0.66E+00* 2 7 1 0.22E-02* 0.00 0.00 SX NO 0.00 ############################################################################### ############################################################################### ### ### ### ### ### Large orbital rotation. ### ### ### ### ### ############################################################################### ############################################################################### Molecular orbital 3 of symmetry 1 MO space 2 weight is 0.389561 2 1 12 1 -15.31428254 -0.12E-01* -0.69E+00* 3 4 1 0.10E-01* 0.00 0.00 SX NO 0.00 3 1 9 1 -15.33358481 -0.19E-01* 0.96E-01* 2 8 1 -0.16E-01* 0.00 0.00 SX NO 0.00 4 1 8 1 -15.33524272 -0.17E-02* -0.64E-01* 2 8 1 -0.41E-02* 0.00 0.00 SX NO 0.00 5 1 8 1 -15.33575661 -0.51E-03* 0.74E-01* 1 3 1 0.19E-02* 0.00 2.50 LS YES 0.00 6 1 8 1 -15.33603989 -0.28E-03* 0.34E-01* 1 3 1 0.31E-02* 0.00 1.34 QN YES 0.00 7 1 7 1 -15.33608832 -0.48E-04* -0.12E-01* 2 8 1 0.15E-02* 0.00 1.34 QN YES 0.00 8 1 6 1 -15.33609537 -0.70E-05* -0.20E-02* 2 5 1 -0.17E-03* 0.00 1.20 QN YES 0.00 9 1 6 1 -15.33609601 -0.63E-06* 0.89E-03* 1 3 1 -0.15E-03* 0.00 1.28 QN YES 0.00 10 1 6 1 -15.33609610 -0.90E-07* 0.28E-03* 2 8 1 -0.61E-04* 0.00 1.24 QN YES 0.00 11 1 5 1 -15.33609611 -0.11E-07* 0.73E-04* 2 8 1 -0.13E-04* 0.00 1.27 QN YES 0.00 12 1 4 1 -15.33609611 -0.12E-08* 0.18E-04* 1 5 1 0.22E-05* 0.00 1.15 QN YES 0.00 13 1 3 1 -15.33609611 -0.61E-10 0.47E-05* 2 8 1 0.85E-06* 0.00 1.15 QN YES 0.00 14 1 2 1 -15.33609611 -0.31E-11 0.11E-05* 2 7 1 0.11E-06* 0.00 1.14 QN YES 0.00 15 1 2 1 -15.33609611 -0.18E-12 -0.36E-06* 2 8 1 -0.35E-07 0.00 1.33 QN YES 0.00 16 1 1 1 -15.33609611 -0.28E-13 0.14E-07 2 8 1 -0.22E-07 0.00 1.07 QN YES 0.00 Convergence after 16 iterations 17 1 1 1 -15.33609611 -0.11E-13 0.14E-07 2 8 1 -0.23E-07 0.00 1.07 QN YES 0.00 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ Note: transformation to natural orbitals has been made, which may change the order of the CSFs. printout of CI-coefficients larger than 0.05 for root 1 energy= -15.336096 conf/sym 11 22 33 Coeff Weight 8 20 20 20 -0.99000 0.98010 16 02 20 20 0.09707 0.00942 Natural orbitals and occupation numbers for root 1 sym 1: 1.976076 0.024577 sym 2: 1.991889 0.007785 sym 3: 1.991889 0.007785 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 2 Number of electrons in active shells 6 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 1 Number of active orbitals 6 Number of secondary orbitals 10 Spin quantum number 0.0 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 a1 b1 b2 a2 Frozen orbitals 0 0 0 0 Inactive orbitals 1 0 0 0 Active orbitals 2 2 2 0 RAS1 orbitals 0 0 0 0 RAS2 orbitals 2 2 2 0 RAS3 orbitals 0 0 0 0 Secondary orbitals 6 2 2 0 Deleted orbitals 0 0 0 0 Number of basis functions 9 4 4 0 CI expansion specifications: ---------------------------- Number of configuration state fnc. 55 Number of determinants 66 Number of root(s) required 1 CI root used 1 highest root included in the CI 1 Root passed to geometry opt. 1 Final optimization conditions: ------------------------------ Average CI energy -15.33609611 RASSCF energy for state 1 -15.33609611 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.198E-07 Max non-diagonal density matrix element 0.143E-07 Maximum BLB matrix element -0.225E-07 (orbital pair 2, 8 in symmetry 1) Norm of electronic gradient 0.468E-07 Final state energy(ies): ------------------------ RASSCF root number 1 Total energy = -15.33609611 Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1: a1 Orbital 1 2 3 4 Energy -1.0519 0.0000 0.0000 0.0670 Occ. No. 2.0000 1.9761 0.0246 0.0000 1 CL 1s 0.5929 0.0127 0.1956 -0.0769 2 CL 1s 0.4327 -0.2092 0.6460 -0.1730 3 CL 2pz 0.0827 -0.4234 -0.7523 -0.0083 4 CL 2pz 0.0858 -0.2375 -0.4113 -0.1396 5 H 1s 0.0123 0.6035 -1.3619 0.1752 6 H 1s -0.0193 -0.0436 0.0632 0.9403 7 H 1s 0.0200 -0.0188 0.0625 0.4268 8 H 2pz 0.0127 0.1008 -0.2205 -0.0527 9 H 2pz -0.0030 0.0096 -0.0816 -0.0102 Molecular orbitals for symmetry species 2: b1 Orbital 1 2 Energy 0.0000 0.0000 Occ. No. 1.9919 0.0078 1 CL 2px 0.5320 1.0271 2 CL 2px 0.5354 -0.7319 3 H 2px 0.0647 -0.4450 4 H 2px 0.0255 -0.1719 Molecular orbitals for symmetry species 3: b2 Orbital 1 2 Energy 0.0000 0.0000 Occ. No. 1.9919 0.0078 1 CL 2py 0.5320 -1.0271 2 CL 2py 0.5354 0.7319 3 H 2py 0.0647 0.4450 4 H 2py 0.0255 0.1719 Von Neumann Entropy (Root 1) = 0.16914 Mulliken population Analysis for root number: 1 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- CL H 1s 1.8910 0.9399 2px 1.9256 0.0741 2pz 1.1306 0.0391 2py 1.9256 0.0741 Total 6.8729 1.1271 N-E 0.1271 -0.1271 Total electronic charge= 8.000000 Total charge= 0.000000 Mulliken Bond Order analysis ---------------------------- Only bonds with order larger than 0.500 are printed Atom A - Generator Atom B - Generator Bond Order CL :E H :E 1.200 Expectation values of various properties for root number: 1 ----------------------------------------------------------- Molecular Properties: --------------------- 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component Total electronic -8.00000000 Total nuclear 8.00000000 Total 0.00000000 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00000000 0.00000000 -17.27746957 Total nuclear 0.00000000 0.00000000 16.80000000 Total 0.00000000 0.00000000 -0.47746957 Total 0.00000000 0.00000000 -1.21360654 Debye 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 2.33276811) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -9.72245165 0.00000000 0.00000000 -9.72245165 0.00000000 -12.69815678 Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47344794 Total -9.72245165 0.00000000 0.00000000 -9.72245165 0.00000000 -7.22470884 Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 2.33276811) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 1.48785257 0.00000000 0.00000000 1.48785257 0.00000000 -2.97570513 Total nuclear -2.73672397 0.00000000 0.00000000 -2.73672397 0.00000000 5.47344794 Total -1.24887141 0.00000000 0.00000000 -1.24887141 0.00000000 2.49774281 Input file to MOLDEN was generated! Average orbitals are written to the RASORB file Natural orbitals for root 1 are written to the RASORB.1 file Spin density orbitals for root 1 are written to the SPDORB.1 file Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.02 0.11 - Input processing : 0.02 0.11 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.00 0.00 2) Wave function optimization : 0.12 0.63 - transformation section : 0.01 0.05 . AO=>MO integral transformation : 0.00 0.00 . Fock-matrix generation : 0.00 0.00 - CI optimization : 0.06 0.32 . construct Hdiag : 0.00 0.00 . construct Hsel : 0.03 0.16 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.00 0.00 . density matrix generation : 0.02 0.11 - orbital optimization : 0.05 0.26 3) Output section : 0.05 0.26 - Create/update the file RELAX : 0.01 0.05 - Create/update the file RUNFILE : 0.00 0.00 - Create/update the file JOBIPH : 0.04 0.21 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 0.19 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages MBytes pages MBytes (MBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 11 RUNFILE 0.05 0.01 0.05 0.00 0.00 13 TRAINT 0.00 0.02 0.07 0.02 0.09 15 JOBIPH 0.57 0.06 0.56 0.20 8.12 27 TEMP02 0.01 0.16 0.05 0.06 0.02 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 2.28 0.18 45.03 0.00 0.00 77 ONEINT 0.99 0.21 127.00 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 0.64 172.76 0.28 8.23 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: rasscf at Fri Oct 7 14:26:38 2016 /rc=0 --- *** --- Start Module: caspt2 at Fri Oct 7 14:26:39 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module CASPT2 with 2000 MB of memory at 14:26:39 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Header of the ONEINT file: -------------------------- HCl molecule Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:34 2016 Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 CL 0.00000 0.00000 1.27003 2 H 0.00000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 2.933467 Wave function specifications: ----------------------------- Number of closed shell electrons 2 Number of electrons in active shells 6 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 1 Number of active orbitals 6 Number of secondary orbitals 10 Spin quantum number 0.0 State symmetry 1 Number of configuration state fnc. 55 Number of root(s) available 1 Root passed to geometry opt. 1 A file JOBMIX will be created. This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 3 4 a1 b1 b2 a2 Frozen orbitals 0 0 0 0 Inactive orbitals 1 0 0 0 Active orbitals 2 2 2 0 Secondary orbitals 6 2 2 0 Deleted orbitals 0 0 0 0 Number of basis functions 9 4 4 0 Type of Fock operator to use: STANDARD Type of HZERO operator to use: NON-STANDARD IPEA Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. -------------------------------------------------------------------------------- Estimated memory requirements: POLY3 : 104254 MKRHS : 102430 SIGMA : 111384 DIADNS: 648 PRPCTL: 112436 Available workspace: 262134534 ******************************************************************************** Multistate initialization phase begins for group 1 -------------------------------------------------------------------------------- TRAONE OrdInt status: non-squared -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 1 -------------------------------------------------------------------------------- The internal wave function representation has been changed to use quasi-canoni cal orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Title: Quasi-canonical orbitals Molecular orbitals for symmetry species 1: a1 Orbital 1 2 3 4 5 6 7 8 Energy -1.0519 -0.6789 0.4344 0.0670 0.4115 0.8102 1.2134 2.0486 1 CL 1s 0.5929 0.0135 0.1955 -0.0769 -0.2210 0.1255 0.2054 -0.0325 2 CL 1s 0.4327 -0.2066 0.6468 -0.1730 -2.5955 0.2897 1.9026 0.8934 3 CL 2pz 0.0827 -0.4263 -0.7506 -0.0083 -0.0299 0.9663 -0.1013 -0.5568 4 CL 2pz 0.0858 -0.2391 -0.4103 -0.1396 1.3288 -1.7188 -1.0045 -0.3597 5 H 1s 0.0123 0.5982 -1.3643 0.1752 2.1687 -0.9630 -1.7633 -0.7564 6 H 1s -0.0193 -0.0434 0.0634 0.9403 0.7693 -0.0686 -0.9639 -0.2771 7 H 1s 0.0200 -0.0186 0.0626 0.4268 -0.3523 0.3263 1.3282 0.3330 8 H 2pz 0.0127 0.0999 -0.2209 -0.0527 1.8400 0.0627 -0.9310 -1.1132 9 H 2pz -0.0030 0.0093 -0.0816 -0.0102 1.3151 0.2471 -0.7745 0.5468 Molecular orbitals for symmetry species 2: b1 Orbital 1 2 3 4 Energy -0.4808 0.7276 0.5848 1.7955 1 CL 2px 0.5360 1.0250 -0.6607 0.0275 2 CL 2px 0.5325 -0.7339 1.3511 -0.1489 3 H 2px 0.0629 -0.4453 -0.9739 -0.4483 4 H 2px 0.0249 -0.1720 -0.6986 0.9142 Molecular orbitals for symmetry species 3: b2 Orbital 1 2 3 4 Energy -0.4808 0.7276 0.5848 1.7955 1 CL 2py 0.5360 -1.0250 -0.6607 -0.0275 2 CL 2py 0.5325 0.7339 1.3511 0.1489 3 H 2py 0.0629 0.4453 -0.9739 0.4483 4 H 2py 0.0249 0.1720 -0.6986 -0.9142 With new orbitals, the CI array is: -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 8 ( 3:1: 2/ 2) 20 20 20 -0.989936 0.979973 16 ( 3:1: 2/ 4) 02 20 20 0.097065 0.009422 TRAONE OrdInt status: non-squared -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm : 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 Condition numbers are computed after diagonal scaling and after removal of linear dependency. Resulting sizes, condition numbers, and times: Case VJTU Size: 56 56 56 48 Reduced: 51 0 0 0 Cond nr: 0.64E+07 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIP Size: 9 4 4 4 Reduced: 9 0 0 0 Cond nr: 0.28E+04 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 3 4 4 4 Reduced: 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 56 56 56 48 Reduced: 51 51 51 0 Cond nr: 0.39E+07 0.24E+08 0.24E+08 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case AIVX Size: 24 16 16 16 Reduced: 23 16 16 0 Cond nr: 0.40E+05 0.59E+03 0.59E+03 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIP Size: 2 2 2 0 Reduced: 2 2 2 0 Cond nr: 1.1 1.1 1.1 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 2 2 2 0 Reduced: 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 9 4 4 4 Reduced: 9 4 4 4 Cond nr: 0.28E+04 0.15E+03 0.15E+03 0.41E+03 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 3 4 4 4 Reduced: 3 4 4 4 Cond nr: 24. 79. 79. 0.14E+03 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 2 2 2 0 Reduced: 2 2 2 0 Cond nr: 1.1 1.1 1.1 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 2 2 2 0 Reduced: 2 2 2 0 Cond nr: 1.1 1.1 1.1 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 0.0 0.0 0.0 0.0 Total nr of CASPT2 parameters: Before reduction: 1582 After reduction: 1521 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 -0.000328 -0.001131 -0.004527 -0.005471 -0.000280 -0.009101 -0.001547 -0.000612 -0.022996 0.007660 2 -0.000340 -0.001183 -0.004645 -0.005570 -0.000279 -0.009166 -0.001560 -0.000629 -0.023370 0.001496 3 -0.000341 -0.001184 -0.004654 -0.005574 -0.000276 -0.009176 -0.001567 -0.000630 -0.023403 0.000297 4 -0.000341 -0.001185 -0.004650 -0.005571 -0.000276 -0.009174 -0.001567 -0.000630 -0.023394 0.000053 5 -0.000341 -0.001185 -0.004650 -0.005570 -0.000276 -0.009174 -0.001567 -0.000630 -0.023393 0.000009 6 -0.000341 -0.001185 -0.004650 -0.005570 -0.000276 -0.009174 -0.001567 -0.000630 -0.023393 0.000002 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00034113 0.00000000 0.00000000 0.00000000 -0.00034113 VJTIP -0.00118494 0.00000000 0.00000000 0.00000000 -0.00118494 VJTIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATVX -0.00210219 -0.00127373 -0.00127373 0.00000000 -0.00464964 AIVX -0.00491348 -0.00032844 -0.00032844 0.00000000 -0.00557037 VJAIP -0.00017892 -0.00004845 -0.00004845 0.00000000 -0.00027583 VJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BVATP -0.00599001 -0.00024068 -0.00024068 -0.00024670 -0.00671809 BVATM -0.00000032 -0.00105840 -0.00105840 -0.00033872 -0.00245583 BJATP -0.00098502 -0.00016804 -0.00016804 0.00000000 -0.00132111 BJATM -0.00011134 -0.00006732 -0.00006732 0.00000000 -0.00024598 BJAIP -0.00062998 0.00000000 0.00000000 0.00000000 -0.00062998 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.01643734 -0.00318507 -0.00318507 -0.00058542 -0.02339290 Reference energy: -15.3360961080 E2 (Non-variational): -0.0233928976 E2 (Variational): -0.0233928901 Total energy: -15.3594889980 Residual norm: 0.0000003280 Reference weight: 0.99240 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0138235624 One Inactive Excited: -0.0074785900 Two Inactive Excited: -0.0020907452 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS VALUE : Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Coefficients: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- ############################################################################### ############################################################################### ### ### ### ### ### Computing approximated density. ### ### ### ### ### ############################################################################### ############################################################################### The active/active submatrices of the density matrix is roughly approximated only. The CASPT2 orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contributions and |PSI> is the total wave function. A new RasOrb file named PT2ORB is prepared. Molecular orbitals: ------------------- Title: Output orbitals from CASPT2 Molecular orbitals for symmetry species 1: a1 Orbital 1 2 3 4 5 6 Occ. No. 1.9965 1.9734 0.0249 0.0036 0.0015 0.0005 1 CL 1s 0.5929 0.0160 0.2098 0.2730 -0.6550 0.0631 2 CL 1s 0.4218 0.2296 0.7606 1.1614 -1.0332 -2.2103 3 CL 2pz 0.0620 0.4272 -0.7055 0.6736 -0.1980 0.7263 4 CL 2pz 0.0742 0.2410 -0.5581 -1.7758 0.8010 0.6491 5 H 1s 0.0414 -0.6022 -1.4988 -1.4888 1.3301 1.6612 6 H 1s -0.0213 0.0429 0.0300 -0.2051 1.0966 0.7556 7 H 1s 0.0191 0.0198 0.1130 0.1774 -0.6212 -0.8865 8 H 2pz 0.0179 -0.0997 -0.2910 -0.9799 0.6067 1.7479 9 H 2pz -0.0024 -0.0096 -0.1024 -0.2603 0.8627 0.2089 Molecular orbitals for symmetry species 2: b1 Orbital 1 2 3 Occ. No. 1.9893 0.0081 0.0020 1 CL 2px 0.5325 -1.0443 0.5312 2 CL 2px 0.5343 0.7666 -1.0825 3 H 2px 0.0655 0.4130 1.0812 4 H 2px 0.0260 0.1636 0.1652 Molecular orbitals for symmetry species 3: b2 Orbital 1 2 3 Occ. No. 1.9893 0.0081 0.0020 1 CL 2py -0.5325 1.0443 -0.5312 2 CL 2py -0.5343 -0.7666 1.0825 3 H 2py -0.0655 -0.4130 -1.0812 4 H 2py -0.0260 -0.1636 -0.1652 Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- CL H 1s 1.8869 0.9415 2px 1.9230 0.0766 2pz 1.1318 0.0406 2py 1.9230 0.0766 Total 6.8647 1.1353 N-E 0.1353 -0.1353 Total electronic charge= 8.000000 Total charge= 0.000000 Mulliken Bond Order analysis ---------------------------- Only bonds with order larger than 0.500 are printed Atom A - Generator Atom B - Generator Bond Order CL :E H :E 1.199 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component Total electronic -8.00000000 Total nuclear 8.00000000 Total 0.00000000 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00000000 0.00000000 -17.26464658 Total nuclear 0.00000000 0.00000000 16.80000000 Total 0.00000000 0.00000000 -0.46464658 Total 0.00000000 0.00000000 -1.18101376 Debye 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 2.33276811) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -9.73113688 0.00000000 0.00000000 -9.73113688 0.00000000 -12.74915773 Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47344794 Total -9.73113688 0.00000000 0.00000000 -9.73113688 0.00000000 -7.27570979 Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 2.33276811) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 1.50901043 0.00000000 0.00000000 1.50901043 0.00000000 -3.01802085 Total nuclear -2.73672397 0.00000000 0.00000000 -2.73672397 0.00000000 5.47344794 Total -1.22771355 0.00000000 0.00000000 -1.22771355 0.00000000 2.45542709 Total CASPT2 energies: CASPT2 Root 1 Total energy: -15.35948900 ******************************************************************************** CASPT2 TIMING INFO: CPU(s) I/O(s) Inizialization 0.01 0.02 CASPT2 equations 3.46 0.55 Properties 0.76 0.11 Gradient/MS coupling 0.00 0.00 Total time 4.23 0.68 A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 8 ( 3:1: 2/ 2) 20 20 20 -0.989999 0.980099 16 ( 3:1: 2/ 4) 02 20 20 0.097067 0.009422 I/O statistics -------------- Unit Name Xtent pages MBytes pages MBytes (MBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 0.05 0.00 0.00 0.00 0.00 11 JOBMIX 0.57 0.00 0.00 0.03 0.54 12 RUNFILE 0.08 0.01 0.05 0.01 0.05 15 JOBIPH 0.57 0.03 0.09 0.00 0.00 16 MOLONE 0.46 0.01 0.01 0.01 0.01 20 ORDINT 2.28 0.02 6.03 0.00 0.03 30 DRARR 0.00 0.00 0.00 0.00 0.00 50 LUHLF1 4.63 7.33 3.13 3.69 1.64 60 LUHLF2 28.92 2.62 5.64 0.25 0.32 70 LUHLF3 2.53 0.05 0.09 0.03 0.08 77 ONEINT 0.98 0.00 1.95 0.00 0.00 80 MOLINT 3.67 0.40 0.19 0.24 0.17 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 10.47 17.17 4.27 2.84 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Memory allocation map at Finish --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - LCI REAL 49 55 2640485 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: caspt2 at Fri Oct 7 14:26:40 2016 /rc=0 --- --- Start Module: seward at Fri Oct 7 14:26:41 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SEWARD with 2000 MB of memory at 14:26:41 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Basis Set 1 Label: CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ. Basis set is read from library:basis_library Basis Set Reference(s): Ref: W.R. Wadt and P.J. Hay, J. Chem. Phys. 82 (1985) 284 core [Ne], Valence [3s, 3p] Basis Set 2 Label: H.ANO-L...3S2P. Basis set is read from library:basis_library Basis Set Reference(s): P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) SEWARD will generate: Multipole Moment integrals up to order 3 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals modified with ECP contributions Electric potential for 2 points Electric field integrals for 2 points **************************************************************************************** * * * HCl molecule * * * **************************************************************************************** Integrals are discarded if absolute value <: 0.10E-12 Integral cutoff threshold is set to <: 0.10E-11 Symmetry information: --------------------- --- Group Generators --- Reflection in the yz-plane Reflection in the xz-plane Character Table for C2v E s(yz) s(xz) C2(z) a1 1 1 1 1 z b1 1 -1 1 -1 x, xz, Ry b2 1 1 -1 -1 y, yz, Rx a2 1 -1 -1 1 xy, Rz, I Unitary symmetry adaptation Basis set label:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... Valence basis set: ================== Associated Effective Charge 7.000000 au Associated Actual Charge 17.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X p 3 2 X Effective Core Potential specification: ======================================= Projection basis set Shell nPrim nBasis s 18 18 p 17 17 d 15 15 Label Cartesian Coordinates / Bohr CL 0.0000000000 0.0000000000 2.4000000000 Basis set label:H.ANO-L...3S2P...... Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 8 3 X p 4 2 X Label Cartesian Coordinates / Bohr H 0.0000000000 0.0000000000 0.0000000000 Molecular structure info: ------------------------- ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 CL 0.000000 0.000000 2.400000 0.000000 0.000000 1.270025 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Rigid rotor info: ----------------- Total mass (a) : 35.97668 Center of mass X Y Z 0.00000 0.00000 2.33277 Reference system based on center of mass Coordinates and Masses of Atoms, in au and a X Y Z Mass 0.00000 0.00000 0.06723 34.96885 0.00000 0.00000 -2.33277 1.00782 The Moment of Inertia Tensor / au X Y Z X 0.1029E+05 Y 0.0000E+00 0.1029E+05 Z 0.0000E+00 0.0000E+00 0.0000E+00 The Principal Axis and Moment of Inertia (au) Eigenvalues :0.1029E+05 0.1029E+05 0.0000E+00 X' Y' Z' Eigenvectors: X 0.1000E+01 0.0000E+00 0.0000E+00 Y 0.0000E+00 0.1000E+01 0.0000E+00 Z 0.0000E+00 0.0000E+00 0.1000E+01 The Rotational Constants (cm-1) (GHz) 10.669 319.850 10.669 319.850 ******************************************* * * * R I G I D - R O T O R A N A L Y S I S * * * ******************************************* j(Max): 5 Rotor Type: Linear Rotor Asymmetry parameter: -1.000 Prolate = -1 Oblate = 1 Rotational energies / cm-1 E(J= 0) = 0.000 E(J= 1) = 21.338 E(J= 2) = 64.014 E(J= 3) = 128.029 E(J= 4) = 213.381 E(J= 5) = 320.072 Primitive basis info: --------------------- ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... Type s No. Exponent Contraction Coefficients 1 0.223100000D+01 -0.490059 0.000000 2 0.472000000D+00 1.254268 0.000000 3 0.163100000D+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 4 0.629600000D+01 -0.063564 0.000000 5 0.633300000D+00 1.014136 0.000000 6 0.181900000D+00 0.000000 1.000000 Basis set:H.ANO-L...3S2P...... Type s No. Exponent Contraction Coefficients 7 0.188614450D+03 0.000964 -0.001312 0.002422 8 0.282765960D+02 0.007492 -0.010345 0.020338 9 0.642483000D+01 0.037595 -0.050495 0.089639 10 0.181504100D+01 0.143395 -0.207386 0.442291 11 0.591063000D+00 0.348636 -0.435088 0.575714 12 0.212149000D+00 0.438297 -0.024730 -0.980289 13 0.798910000D-01 0.165107 0.322526 -0.672154 14 0.279620000D-01 0.021023 0.707275 1.141768 Type p No. Exponent Contraction Coefficients 15 0.230500000D+01 0.112790 -0.210869 16 0.806750000D+00 0.418508 -0.594380 17 0.282362000D+00 0.470008 0.089689 18 0.988270000D-01 0.182626 0.861163 Number of primitives 32 Number of basis functions 17 Centers for electric field option mat. size = 3x 2 0.00000000 0.00000000 0.00000000 0.00000000 2.40000000 0.00000000 SO/AO info: ----------- ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a1 Basis function(s) of irrep: z Basis Label Type Center Phase 1 CL 1s 1 1 2 CL 1s 1 1 3 CL 2pz 1 1 4 CL 2pz 1 1 5 H 1s 2 1 6 H 1s 2 1 7 H 1s 2 1 8 H 2pz 2 1 9 H 2pz 2 1 Irreducible representation : b1 Basis function(s) of irrep: x, xz, Ry Basis Label Type Center Phase 10 CL 2px 1 1 11 CL 2px 1 1 12 H 2px 2 1 13 H 2px 2 1 Irreducible representation : b2 Basis function(s) of irrep: y, yz, Rx Basis Label Type Center Phase 14 CL 2py 1 1 15 CL 2py 1 1 16 H 2py 2 1 17 H 2py 2 1 Basis set specifications : Symmetry species a1 b1 b2 a2 Basis functions 9 4 4 0 Nuclear Potential Energy 2.91666667 au Basis set specifications : Symmetry species a1 b1 b2 a2 Basis functions 9 4 4 0 Header from vector file: * SCF orbitals 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- orbital contributions printed for occupation numbers gt.0.10D-05 Irrep Orb Occupation X Y Z ------------------------------------------------------------------------ 1 1 2.00000000 0.00000000 0.00000000 -3.86117760 1 2 2.00000000 0.00000000 0.00000000 -4.15294444 2 1 2.00000000 0.00000000 0.00000000 -4.67720460 3 1 2.00000000 0.00000000 0.00000000 -4.67720460 ------------------------------------------------------------------------ Total electronic 0.00000000 0.00000000 -17.36853123 Total nuclear 0.00000000 0.00000000 16.80000000 Total 0.00000000 0.00000000 -0.56853123 Total 0.00000000 0.00000000 -1.44506218 Debye 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 2.33276811) ---------------------------------------------------------------------------- orbital contributions printed for occupation numbers gt.0.10D-05 Irrep Orb Occupation XX XY XZ YY YZ ZZ ------------------------------------------------------------------------------------------------------------------------ 1 1 2.00000000 -1.75828654 0.00000000 0.00000000 -1.75828654 0.00000000 -2.75885816 1 2 2.00000000 -1.49001822 0.00000000 0.00000000 -1.49001822 0.00000000 -6.25046654 2 1 2.00000000 -4.83951625 0.00000000 0.00000000 -1.61317208 0.00000000 -1.77418478 3 1 2.00000000 -1.61317208 0.00000000 0.00000000 -4.83951625 0.00000000 -1.77418478 ------------------------------------------------------------------------------------------------------------------------ Total electronic -9.70099310 0.00000000 0.00000000 -9.70099310 0.00000000 -12.55769426 Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47344794 Total -9.70099310 0.00000000 0.00000000 -9.70099310 0.00000000 -7.08424631 Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 2.33276811) ---------------------------------------------------------------------------- orbital contributions printed for occupation numbers gt.0.10D-05 Irrep Orb Occupation XX XY XZ YY YZ ZZ ------------------------------------------------------------------------------------------------------------------------ 1 1 2.00000000 0.50028581 0.00000000 0.00000000 0.50028581 0.00000000 -1.00057163 1 2 2.00000000 2.38022416 0.00000000 0.00000000 2.38022416 0.00000000 -4.76044832 2 1 2.00000000 -3.14583782 0.00000000 0.00000000 1.69367843 0.00000000 1.45215939 3 1 2.00000000 1.69367843 0.00000000 0.00000000 -3.14583782 0.00000000 1.45215939 ------------------------------------------------------------------------------------------------------------------------ Total electronic 1.42835058 0.00000000 0.00000000 1.42835058 0.00000000 -2.85670116 Total nuclear -2.73672397 0.00000000 0.00000000 -2.73672397 0.00000000 5.47344794 Total -1.30837339 0.00000000 0.00000000 -1.30837339 0.00000000 2.61674678 3-rd cartesian moments: origin at ( 0.00000000, 0.00000000, 2.33276811) ---------------------------------------------------------------------------- orbital contributions printed for occupation numbers gt.0.10D-05 Irrep Orb Occupation XXX XXY XXZ XYY XYZ XZZ ------------------------------------------------------------------------------------------------------------------------ 1 1 2.00000000 0.00000000 0.00000000 0.50713402 0.00000000 0.00000000 0.00000000 1 2 2.00000000 0.00000000 0.00000000 0.16216307 0.00000000 0.00000000 0.00000000 2 1 2.00000000 0.00000000 0.00000000 0.08771453 0.00000000 0.00000000 0.00000000 3 1 2.00000000 0.00000000 0.00000000 0.02923818 0.00000000 0.00000000 0.00000000 ------------------------------------------------------------------------------------------------------------------------ Total electronic 0.00000000 0.00000000 0.78624980 0.00000000 0.00000000 0.00000000 Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Total 0.00000000 0.00000000 0.78624980 0.00000000 0.00000000 0.00000000 Irrep Orb Occupation YYY YYZ YZZ ZZZ ---------------------------------------------------------------------------------------- 1 1 2.00000000 0.00000000 0.50713402 0.00000000 3.15076467 1 2 2.00000000 0.00000000 0.16216307 0.00000000 6.95219697 2 1 2.00000000 0.00000000 0.02923818 0.00000000 0.32603551 3 1 2.00000000 0.00000000 0.08771453 0.00000000 0.32603551 ---------------------------------------------------------------------------------------- Total electronic 0.00000000 0.78624980 0.00000000 10.75503266 Total nuclear 0.00000000 0.00000000 0.00000000 -12.69234668 Total 0.00000000 0.78624980 0.00000000 -1.93731402 Cartesian 3-pole moment: origin at ( 0.00000000, 0.00000000, 2.33276811) ---------------------------------------------------------------------------- orbital contributions printed for occupation numbers gt.0.10D-05 Irrep Orb Occupation XXX XXY XXZ XYY XYZ XZZ ------------------------------------------------------------------------------------------------------------------------ 1 1 2.00000000 0.00000000 0.00000000 -0.81468131 0.00000000 0.00000000 0.00000000 1 2 2.00000000 0.00000000 0.00000000 -3.23285388 0.00000000 0.00000000 0.00000000 2 1 2.00000000 0.00000000 0.00000000 -0.00220778 0.00000000 0.00000000 0.00000000 3 1 2.00000000 0.00000000 0.00000000 -0.14839866 0.00000000 0.00000000 0.00000000 ------------------------------------------------------------------------------------------------------------------------ Total electronic 0.00000000 0.00000000 -4.19814163 0.00000000 0.00000000 0.00000000 Total nuclear 0.00000000 0.00000000 6.34617334 0.00000000 0.00000000 0.00000000 Total 0.00000000 0.00000000 2.14803171 0.00000000 0.00000000 0.00000000 Irrep Orb Occupation YYY YYZ YZZ ZZZ ---------------------------------------------------------------------------------------- 1 1 2.00000000 0.00000000 -0.81468131 0.00000000 1.62936262 1 2 2.00000000 0.00000000 -3.23285388 0.00000000 6.46570775 2 1 2.00000000 0.00000000 -0.14839866 0.00000000 0.15060644 3 1 2.00000000 0.00000000 -0.00220778 0.00000000 0.15060644 ---------------------------------------------------------------------------------------- Total electronic 0.00000000 -4.19814163 0.00000000 8.39628325 Total nuclear 0.00000000 6.34617334 0.00000000 -12.69234668 Total 0.00000000 2.14803171 0.00000000 -4.29606343 Electric Potential: centre no. 1( 0.00000000, 0.00000000, 2.40000000) ------------------------------------------------------------------------ orbital contributions printed for occupation numbers gt.0.10D-05 Irrep Orb Occupation ---------------------------------------- 1 1 2.00000000 -1.40206058 1 2 2.00000000 -1.19718216 2 1 2.00000000 -1.27602924 3 1 2.00000000 -1.27602924 ---------------------------------------- Total electronic -5.15130122 Total nuclear 0.41666667 Total -4.73463455 Electric Potential: centre no. 2( 0.00000000, 0.00000000, 0.00000000) ------------------------------------------------------------------------ orbital contributions printed for occupation numbers gt.0.10D-05 Irrep Orb Occupation ---------------------------------------- 1 1 2.00000000 -1.09102370 1 2 2.00000000 -1.27618594 2 1 2.00000000 -0.73438353 3 1 2.00000000 -0.73438353 ---------------------------------------- Total electronic -3.83597670 Total nuclear 2.91666667 Total -0.91931003 Electric field: centre no. 1( 0.00000000, 0.00000000, 2.40000000) ------------------------------------------------------------------------ orbital contributions printed for occupation numbers gt.0.10D-05 Irrep Orb Occupation X Y Z ------------------------------------------------------------------------ 1 1 2.00000000 0.00000000 0.00000000 -0.22018785 1 2 2.00000000 0.00000000 0.00000000 0.18744817 2 1 2.00000000 0.00000000 0.00000000 -0.00979070 3 1 2.00000000 0.00000000 0.00000000 -0.00979070 ------------------------------------------------------------------------ Total electronic 0.00000000 0.00000000 -0.05232107 Total nuclear 0.00000000 0.00000000 0.17361111 Total 0.00000000 0.00000000 0.12129004 Electric field: centre no. 2( 0.00000000, 0.00000000, 0.00000000) ------------------------------------------------------------------------ orbital contributions printed for occupation numbers gt.0.10D-05 Irrep Orb Occupation X Y Z ------------------------------------------------------------------------ 1 1 2.00000000 0.00000000 0.00000000 0.43176295 1 2 2.00000000 0.00000000 0.00000000 0.33727446 2 1 2.00000000 0.00000000 0.00000000 0.21810573 3 1 2.00000000 0.00000000 0.00000000 0.21810573 ------------------------------------------------------------------------ Total electronic 0.00000000 0.00000000 1.20524886 Total nuclear 0.00000000 0.00000000 -1.21527778 Total 0.00000000 0.00000000 -0.01002892 *** *** WARNING: *** Guessorb did not produce start orbitals!!! *** I/O statistics -------------- Unit Name Xtent pages MBytes pages MBytes (MBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 0.98 0.00 0.00 0.00 1.95 11 RUNFILE 0.08 0.01 0.05 0.00 0.00 22 RYSRW 0.67 0.02 0.53 0.00 0.00 77 ONEINT 0.98 0.00 1.95 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 0.03 2.53 0.00 1.95 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 0.00 k2 0.00 Seward 0.04 Communication 0.00 Elapsed times: 1 k4 0.00 k2 0.00 Seward 0.41 Communication 0.00 Task statistic: 1 Tasks 0. SO_ShlQ 0. --- Stop Module: seward at Fri Oct 7 14:26:42 2016 /rc=0 --- Happy landing! --- Stop Module: auto at Fri Oct 7 14:26:42 2016 /rc=0 --- --- Module auto spent 9 seconds