diff --git a/HubbardModelTriqs.ipynb b/HubbardModelTriqs.ipynb
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+++ b/HubbardModelTriqs.ipynb
@@ -0,0 +1,9305 @@
+{
+ "cells": [
+ {
+ "cell_type": "markdown",
+ "id": "3e170120-d23d-49dc-84ec-8492f313da69",
+ "metadata": {},
+ "source": [
+ "### Import dependecies"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 1,
+ "id": "3b8e3fb9-418f-4c2b-9a26-7c08e646ed9f",
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "\n",
+ "You are using the TRIQS library version 3.1.1\n",
+ "\n"
+ ]
+ },
+ {
+ "data": {
+ "text/plain": [
+ "'\\nThis code was written for TRIQS version 3.1.1\\n'"
+ ]
+ },
+ "execution_count": 1,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "from triqs.operators import *\n",
+ "from triqs.operators.util.hamiltonians import h_int_density,h_int_slater\n",
+ "from triqs.operators.util.observables import S2_op\n",
+ "from triqs.atom_diag import *\n",
+ "\n",
+ "import numpy as np\n",
+ "from itertools import product\n",
+ "\n",
+ "from triqs import version\n",
+ "version.show_version()\n",
+ "\n",
+ "'''\n",
+ "This code was written for TRIQS version 3.1.1\n",
+ "'''"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "679b79ae-7910-418c-bb32-ce590b561e66",
+ "metadata": {},
+ "source": [
+ "### Define Useful Functions and settings"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 2,
+ "id": "e3674682-a690-4d46-b756-12449e5508c3",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "'''\n",
+ "Round all printed arrays to 4 digits for visibility\n",
+ "'''\n",
+ "np.set_printoptions(precision=4)\n",
+ "\n",
+ "\n",
+ "def Eigen(H):\n",
+ " \n",
+ " '''\n",
+ " Returns an ordered tupel of eigenvalues and eigenvectors (lowest eigenvalue first) \n",
+ " '''\n",
+ " \n",
+ " evals,evecs = np.linalg.eigh(H) \n",
+ " ev_list = list(zip( evals, evecs.T))\n",
+ " ev_list.sort(key=lambda tup:np.abs(evals).min(), reverse=False)\n",
+ " evals, evecs = list(zip(*ev_list))\n",
+ " return evals,evecs\n",
+ "\n",
+ "def EnergyBySpin(NumStates,SpinTarget,atom,spin_names,orb_names):\n",
+ " \n",
+ " '''\n",
+ " \n",
+ " Returns energies of the lowest NumStates eigenstates with S = SpinTarget.\n",
+ " For example, EnergyBySpin(NumStates = 3 ,SpinTarget = 0,atom,spin_names,orb_names) returns the three lowest singlet states\n",
+ " \n",
+ " '''\n",
+ " \n",
+ " V = atom.vacuum_state\n",
+ " Ssq = S2_op(spin_names=spin_names, orb_names=orb_names, off_diag=True)\n",
+ " Energies = np.asarray(atom.energies[0])\n",
+ " Energies = np.round(Energies,decimals=8)\n",
+ " StateSpinList = []\n",
+ " StateIndexList = []\n",
+ " \n",
+ " counter = 0\n",
+ " k = 0\n",
+ " while counter < NumStates:\n",
+ " State = np.zeros(len(V))\n",
+ " State[k] = 1\n",
+ " SpinState = np.round(np.vdot(State,act(Ssq,State,atom)),decimals=6)\n",
+ " if SpinState == SpinTarget*(SpinTarget+1):\n",
+ " StateSpinList.append(Energies[k] + atom.gs_energy)\n",
+ " StateIndexList.append(k)\n",
+ " counter = counter + 1\n",
+ " k = k + 1\n",
+ "\n",
+ " return StateSpinList,StateIndexList\t\n"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "f09ac000-eadc-4f17-9f5f-5413070aa501",
+ "metadata": {},
+ "source": [
+ "### Define labels for creation and annihilation operators and number operator"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 3,
+ "id": "649868f9-df94-49bd-a038-b824dc546d30",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "'''\n",
+ "Defines Labels for creation/annihilation operators as a tupel of (orbital,spin)\n",
+ "'''\n",
+ "spin_names = ('up','dn')\n",
+ "orb_names = [0,1,2,3]\n",
+ "fops = [(sn,on) for sn, on in product(spin_names,orb_names)]\n",
+ "\n",
+ "'''\n",
+ "Particle Number Operator\n",
+ "'''\n",
+ "N_up = n('up',0)\n",
+ "N_dn = n('dn',0)\n",
+ "for k in range(1,4):\n",
+ " N_up += n('up',k)\n",
+ " N_dn += n('dn',k)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "e2347032-2d70-4117-9ace-0c9c551d0cd6",
+ "metadata": {},
+ "source": [
+ "### Create List of $\\beta$ and $\\phi$ values to be sampled, define other variables and create arrays to store results"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 4,
+ "id": "d118c127-f248-4e53-a511-25249a6c0635",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "UValue = 1.00\n",
+ "NumBeta = 41\n",
+ "NumFlux = 41\n",
+ "Blist = np.linspace(0.3,0.7,num=NumBeta,endpoint=True) \n",
+ "FluxList = np.linspace(-1.4,1.4,num=NumFlux,endpoint=True) \n",
+ "\n",
+ "\n",
+ "EneMat = np.zeros((NumFlux,NumBeta,3))\n",
+ "NoccMat = np.zeros((NumFlux,NumBeta,4))"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "0f8addb5-e370-4a1e-9198-47548f48432a",
+ "metadata": {},
+ "source": [
+ "### Loop over all $\\beta$ and $\\phi$ values to be sampled for a fixed value of U. Calculates the many-electron energies at each tupel ($\\beta$,$\\phi$) and saves the lowest three singlet eigenvalues to the array EneMat.\n",
+ "### Calculates the natural orbital occupation numbers by diagonalizing the reduced single particle density matrix."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "id": "247d742a-a6ad-4c86-98b1-90b9f0c9aaea",
+ "metadata": {
+ "scrolled": true
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1362+0.2673j -0. +0.j -0.3178-0.6237j]\n",
+ " [-0.1362-0.2673j -0. +0.j -0.3178+0.6237j -0. +0.j ]\n",
+ " [-0. +0.j -0.3178-0.6237j -0. +0.j -0.1362+0.2673j]\n",
+ " [-0.3178+0.6237j -0. +0.j -0.1362-0.2673j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.124025970720222, -2.784218020720222, -2.450701320720222]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1407+0.2762j -0. +0.j -0.3133-0.6148j]\n",
+ " [-0.1407-0.2762j -0. +0.j -0.3133+0.6148j -0. +0.j ]\n",
+ " [-0. +0.j -0.3133-0.6148j -0. +0.j -0.1407+0.2762j]\n",
+ " [-0.3133+0.6148j -0. +0.j -0.1407-0.2762j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.099030238886757, -2.7873181688867574, -2.4347537188867574]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.059 1.941 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1453+0.2851j -0. +0.j -0.3087-0.6059j]\n",
+ " [-0.1453-0.2851j -0. +0.j -0.3087+0.6059j -0. +0.j ]\n",
+ " [-0. +0.j -0.3087-0.6059j -0. +0.j -0.1453+0.2851j]\n",
+ " [-0.3087+0.6059j -0. +0.j -0.1453-0.2851j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.074854107267349, -2.790775917267349, -2.419022307267349]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1498+0.294j -0. +0.j -0.3042-0.597j]\n",
+ " [-0.1498-0.294j -0. +0.j -0.3042+0.597j -0. +0.j ]\n",
+ " [-0. +0.j -0.3042-0.597j -0. +0.j -0.1498+0.294j]\n",
+ " [-0.3042+0.597j -0. +0.j -0.1498-0.294j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.05154026844609, -2.7945432584460903, -2.4035165084460903]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1544+0.3029j -0. +0.j -0.2996-0.5881j]\n",
+ " [-0.1544-0.3029j -0. +0.j -0.2996+0.5881j -0. +0.j ]\n",
+ " [-0. +0.j -0.2996-0.5881j -0. +0.j -0.1544+0.3029j]\n",
+ " [-0.2996+0.5881j -0. +0.j -0.1544-0.3029j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.029134016268145, -2.798569016268145, -2.388246396268145]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.063 1.937 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1589+0.3119j -0. +0.j -0.2951-0.5792j]\n",
+ " [-0.1589-0.3119j -0. +0.j -0.2951+0.5792j -0. +0.j ]\n",
+ " [-0. +0.j -0.2951-0.5792j -0. +0.j -0.1589+0.3119j]\n",
+ " [-0.2951+0.5792j -0. +0.j -0.1589-0.3119j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0076832251228796, -2.8027990251228796, -2.3732226951228794]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.064 1.936 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1634+0.3208j -0. +0.j -0.2906-0.5702j]\n",
+ " [-0.1634-0.3208j -0. +0.j -0.2906+0.5702j -0. +0.j ]\n",
+ " [-0. +0.j -0.2906-0.5702j -0. +0.j -0.1634+0.3208j]\n",
+ " [-0.2906+0.5702j -0. +0.j -0.1634-0.3208j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.987238263252345, -2.807176313252345, -2.358456913252345]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.065 1.935 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.168+0.3297j -0. +0.j -0.286-0.5613j]\n",
+ " [-0.168-0.3297j -0. +0.j -0.286+0.5613j -0. +0.j ]\n",
+ " [-0. +0.j -0.286-0.5613j -0. +0.j -0.168+0.3297j]\n",
+ " [-0.286+0.5613j -0. +0.j -0.168-0.3297j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9678518233611033, -2.8116413733611036, -2.3439612733611033]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.067 1.933 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1725+0.3386j -0. +0.j -0.2815-0.5524j]\n",
+ " [-0.1725-0.3386j -0. +0.j -0.2815+0.5524j -0. +0.j ]\n",
+ " [-0. +0.j -0.2815-0.5524j -0. +0.j -0.1725+0.3386j]\n",
+ " [-0.2815+0.5524j -0. +0.j -0.1725-0.3386j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9495786527264096, -2.8161325627264095, -2.32974886272641]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.068 1.932 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1771+0.3475j -0. +0.j -0.2769-0.5435j]\n",
+ " [-0.1771-0.3475j -0. +0.j -0.2769+0.5435j -0. +0.j ]\n",
+ " [-0. +0.j -0.2769-0.5435j -0. +0.j -0.1771+0.3475j]\n",
+ " [-0.2769+0.5435j -0. +0.j -0.1771-0.3475j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9324751650265064, -2.8205866050265067, -2.3158336450265065]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.069 1.931 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1816+0.3564j -0. +0.j -0.2724-0.5346j]\n",
+ " [-0.1816-0.3564j -0. +0.j -0.2724+0.5346j -0. +0.j ]\n",
+ " [-0. +0.j -0.2724-0.5346j -0. +0.j -0.1816+0.3564j]\n",
+ " [-0.2724+0.5346j -0. +0.j -0.1816-0.3564j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.916598917753413, -2.824939227753413, -2.302230447753413]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.07 1.93 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1861+0.3653j -0. +0.j -0.2679-0.5257j]\n",
+ " [-0.1861-0.3653j -0. +0.j -0.2679+0.5257j -0. +0.j ]\n",
+ " [-0. +0.j -0.2679-0.5257j -0. +0.j -0.1861+0.3653j]\n",
+ " [-0.2679+0.5257j -0. +0.j -0.1861-0.3653j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9020079429180403, -2.82912593291804, -2.2889551229180403]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.072 1.928 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1907+0.3742j -0. +0.j -0.2633-0.5168j]\n",
+ " [-0.1907-0.3742j -0. +0.j -0.2633+0.5168j -0. +0.j ]\n",
+ " [-0. +0.j -0.2633-0.5168j -0. +0.j -0.1907+0.3742j]\n",
+ " [-0.2633+0.5168j -0. +0.j -0.1907-0.3742j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8887599252930314, -2.8330828852930314, -2.2760244552930313]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.073 1.927 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1952+0.3831j -0. +0.j -0.2588-0.5079j]\n",
+ " [-0.1952-0.3831j -0. +0.j -0.2588+0.5079j -0. +0.j ]\n",
+ " [-0. +0.j -0.2588-0.5079j -0. +0.j -0.1952+0.3831j]\n",
+ " [-0.2588+0.5079j -0. +0.j -0.1952-0.3831j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.876911231970337, -2.836748001970337, -2.2634563119703373]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.074 1.926 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1998+0.392j -0. +0.j -0.2542-0.499j]\n",
+ " [-0.1998-0.392j -0. +0.j -0.2542+0.499j -0. +0.j ]\n",
+ " [-0. +0.j -0.2542-0.499j -0. +0.j -0.1998+0.392j]\n",
+ " [-0.2542+0.499j -0. +0.j -0.1998-0.392j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.866515809451509, -2.840062129451509, -2.251269579451509]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.075 1.925 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2043+0.401j -0. +0.j -0.2497-0.4901j]\n",
+ " [-0.2043-0.401j -0. +0.j -0.2497+0.4901j -0. +0.j ]\n",
+ " [-0. +0.j -0.2497-0.4901j -0. +0.j -0.2043+0.401j ]\n",
+ " [-0.2497+0.4901j -0. +0.j -0.2043-0.401j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.857623979191997, -2.842970289191997, -2.239484209191997]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.076 1.924 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2088+0.4099j -0. +0.j -0.2452-0.4811j]\n",
+ " [-0.2088-0.4099j -0. +0.j -0.2452+0.4811j -0. +0.j ]\n",
+ " [-0. +0.j -0.2452-0.4811j -0. +0.j -0.2088+0.4099j]\n",
+ " [-0.2452+0.4811j -0. +0.j -0.2088-0.4099j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.850281178149982, -2.8454230081499823, -2.228121238149982]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.077 1.923 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2134+0.4188j -0. +0.j -0.2406-0.4722j]\n",
+ " [-0.2134-0.4188j -0. +0.j -0.2406+0.4722j -0. +0.j ]\n",
+ " [-0. +0.j -0.2406-0.4722j -0. +0.j -0.2134+0.4188j]\n",
+ " [-0.2406+0.4722j -0. +0.j -0.2134-0.4188j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.844526705426863, -2.847377645426863, -2.217202735426863]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.077 1.923 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2179+0.4277j -0. +0.j -0.2361-0.4633j]\n",
+ " [-0.2179-0.4277j -0. +0.j -0.2361+0.4633j -0. +0.j ]\n",
+ " [-0. +0.j -0.2361-0.4633j -0. +0.j -0.2179+0.4277j]\n",
+ " [-0.2361+0.4633j -0. +0.j -0.2179-0.4277j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8403925470299902, -2.8487995470299903, -2.2067517570299904]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.078 1.922 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2225+0.4366j -0. +0.j -0.2315-0.4544j]\n",
+ " [-0.2225-0.4366j -0. +0.j -0.2315+0.4544j -0. +0.j ]\n",
+ " [-0. +0.j -0.2315-0.4544j -0. +0.j -0.2225+0.4366j]\n",
+ " [-0.2315+0.4544j -0. +0.j -0.2225-0.4366j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8379023555870715, -2.8496631655870717, -2.1967923255870714]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.078 1.922 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.227+0.4455j -0. +0.j -0.227-0.4455j]\n",
+ " [-0.227-0.4455j -0. +0.j -0.227+0.4455j -0. +0.j ]\n",
+ " [-0. +0.j -0.227-0.4455j -0. +0.j -0.227+0.4455j]\n",
+ " [-0.227+0.4455j -0. +0.j -0.227-0.4455j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.837070658488113, -2.849952798488113, -2.187349298488113]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.078 1.922 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2315+0.4544j -0. +0.j -0.2225-0.4366j]\n",
+ " [-0.2315-0.4544j -0. +0.j -0.2225+0.4366j -0. +0.j ]\n",
+ " [-0. +0.j -0.2225-0.4366j -0. +0.j -0.2315+0.4544j]\n",
+ " [-0.2225+0.4366j -0. +0.j -0.2315-0.4544j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.837902355587071, -2.849663165587071, -2.196792325587071]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.078 1.922 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2361+0.4633j -0. +0.j -0.2179-0.4277j]\n",
+ " [-0.2361-0.4633j -0. +0.j -0.2179+0.4277j -0. +0.j ]\n",
+ " [-0. +0.j -0.2179-0.4277j -0. +0.j -0.2361+0.4633j]\n",
+ " [-0.2179+0.4277j -0. +0.j -0.2361-0.4633j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8403925470299884, -2.8487995470299885, -2.2067517570299886]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.078 1.922 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2406+0.4722j -0. +0.j -0.2134-0.4188j]\n",
+ " [-0.2406-0.4722j -0. +0.j -0.2134+0.4188j -0. +0.j ]\n",
+ " [-0. +0.j -0.2134-0.4188j -0. +0.j -0.2406+0.4722j]\n",
+ " [-0.2134+0.4188j -0. +0.j -0.2406-0.4722j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8445267054268637, -2.847377645426864, -2.2172027354268637]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.077 1.923 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2452+0.4811j -0. +0.j -0.2088-0.4099j]\n",
+ " [-0.2452-0.4811j -0. +0.j -0.2088+0.4099j -0. +0.j ]\n",
+ " [-0. +0.j -0.2088-0.4099j -0. +0.j -0.2452+0.4811j]\n",
+ " [-0.2088+0.4099j -0. +0.j -0.2452-0.4811j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8502811781499817, -2.8454230081499814, -2.2281212381499818]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.077 1.923 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2497+0.4901j -0. +0.j -0.2043-0.401j ]\n",
+ " [-0.2497-0.4901j -0. +0.j -0.2043+0.401j -0. +0.j ]\n",
+ " [-0. +0.j -0.2043-0.401j -0. +0.j -0.2497+0.4901j]\n",
+ " [-0.2043+0.401j -0. +0.j -0.2497-0.4901j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8576239791919966, -2.842970289191997, -2.2394842091919966]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.076 1.924 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2542+0.499j -0. +0.j -0.1998-0.392j]\n",
+ " [-0.2542-0.499j -0. +0.j -0.1998+0.392j -0. +0.j ]\n",
+ " [-0. +0.j -0.1998-0.392j -0. +0.j -0.2542+0.499j]\n",
+ " [-0.1998+0.392j -0. +0.j -0.2542-0.499j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8665158094515086, -2.8400621294515087, -2.2512695794515087]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.075 1.925 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2588+0.5079j -0. +0.j -0.1952-0.3831j]\n",
+ " [-0.2588-0.5079j -0. +0.j -0.1952+0.3831j -0. +0.j ]\n",
+ " [-0. +0.j -0.1952-0.3831j -0. +0.j -0.2588+0.5079j]\n",
+ " [-0.1952+0.3831j -0. +0.j -0.2588-0.5079j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.876911231970336, -2.836748001970336, -2.2634563119703364]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.074 1.926 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2633+0.5168j -0. +0.j -0.1907-0.3742j]\n",
+ " [-0.2633-0.5168j -0. +0.j -0.1907+0.3742j -0. +0.j ]\n",
+ " [-0. +0.j -0.1907-0.3742j -0. +0.j -0.2633+0.5168j]\n",
+ " [-0.1907+0.3742j -0. +0.j -0.2633-0.5168j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8887599252930354, -2.8330828852930354, -2.2760244552930353]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.073 1.927 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2679+0.5257j -0. +0.j -0.1861-0.3653j]\n",
+ " [-0.2679-0.5257j -0. +0.j -0.1861+0.3653j -0. +0.j ]\n",
+ " [-0. +0.j -0.1861-0.3653j -0. +0.j -0.2679+0.5257j]\n",
+ " [-0.1861+0.3653j -0. +0.j -0.2679-0.5257j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9020079429180385, -2.8291259329180383, -2.2889551229180385]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.072 1.928 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2724+0.5346j -0. +0.j -0.1816-0.3564j]\n",
+ " [-0.2724-0.5346j -0. +0.j -0.1816+0.3564j -0. +0.j ]\n",
+ " [-0. +0.j -0.1816-0.3564j -0. +0.j -0.2724+0.5346j]\n",
+ " [-0.1816+0.3564j -0. +0.j -0.2724-0.5346j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.91659891775341, -2.8249392277534104, -2.30223044775341]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.07 1.93 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2769+0.5435j -0. +0.j -0.1771-0.3475j]\n",
+ " [-0.2769-0.5435j -0. +0.j -0.1771+0.3475j -0. +0.j ]\n",
+ " [-0. +0.j -0.1771-0.3475j -0. +0.j -0.2769+0.5435j]\n",
+ " [-0.1771+0.3475j -0. +0.j -0.2769-0.5435j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9324751650264997, -2.8205866050264996, -2.3158336450265]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.069 1.931 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2815+0.5524j -0. +0.j -0.1725-0.3386j]\n",
+ " [-0.2815-0.5524j -0. +0.j -0.1725+0.3386j -0. +0.j ]\n",
+ " [-0. +0.j -0.1725-0.3386j -0. +0.j -0.2815+0.5524j]\n",
+ " [-0.1725+0.3386j -0. +0.j -0.2815-0.5524j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9495786527264114, -2.8161325627264113, -2.3297488627264116]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.068 1.932 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.286+0.5613j -0. +0.j -0.168-0.3297j]\n",
+ " [-0.286-0.5613j -0. +0.j -0.168+0.3297j -0. +0.j ]\n",
+ " [-0. +0.j -0.168-0.3297j -0. +0.j -0.286+0.5613j]\n",
+ " [-0.168+0.3297j -0. +0.j -0.286-0.5613j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.967851823361105, -2.8116413733611054, -2.343961273361105]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.067 1.933 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2906+0.5702j -0. +0.j -0.1634-0.3208j]\n",
+ " [-0.2906-0.5702j -0. +0.j -0.1634+0.3208j -0. +0.j ]\n",
+ " [-0. +0.j -0.1634-0.3208j -0. +0.j -0.2906+0.5702j]\n",
+ " [-0.1634+0.3208j -0. +0.j -0.2906-0.5702j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.987238263252345, -2.807176313252345, -2.358456913252345]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.065 1.935 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2951+0.5792j -0. +0.j -0.1589-0.3119j]\n",
+ " [-0.2951-0.5792j -0. +0.j -0.1589+0.3119j -0. +0.j ]\n",
+ " [-0. +0.j -0.1589-0.3119j -0. +0.j -0.2951+0.5792j]\n",
+ " [-0.1589+0.3119j -0. +0.j -0.2951-0.5792j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.00768322512288, -2.8027990251228805, -2.3732226951228803]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.064 1.936 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2996+0.5881j -0. +0.j -0.1544-0.3029j]\n",
+ " [-0.2996-0.5881j -0. +0.j -0.1544+0.3029j -0. +0.j ]\n",
+ " [-0. +0.j -0.1544-0.3029j -0. +0.j -0.2996+0.5881j]\n",
+ " [-0.1544+0.3029j -0. +0.j -0.2996-0.5881j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.029134016268149, -2.7985690162681487, -2.3882463962681486]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.063 1.937 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3042+0.597j -0. +0.j -0.1498-0.294j]\n",
+ " [-0.3042-0.597j -0. +0.j -0.1498+0.294j -0. +0.j ]\n",
+ " [-0. +0.j -0.1498-0.294j -0. +0.j -0.3042+0.597j]\n",
+ " [-0.1498+0.294j -0. +0.j -0.3042-0.597j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.051540268446097, -2.7945432584460965, -2.4035165084460965]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3087+0.6059j -0. +0.j -0.1453-0.2851j]\n",
+ " [-0.3087-0.6059j -0. +0.j -0.1453+0.2851j -0. +0.j ]\n",
+ " [-0. +0.j -0.1453-0.2851j -0. +0.j -0.3087+0.6059j]\n",
+ " [-0.1453+0.2851j -0. +0.j -0.3087-0.6059j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.074854107267357, -2.790775917267357, -2.419022307267357]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3133+0.6148j -0. +0.j -0.1407-0.2762j]\n",
+ " [-0.3133-0.6148j -0. +0.j -0.1407+0.2762j -0. +0.j ]\n",
+ " [-0. +0.j -0.1407-0.2762j -0. +0.j -0.3133+0.6148j]\n",
+ " [-0.1407+0.2762j -0. +0.j -0.3133-0.6148j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.099030238886753, -2.787318168886753, -2.434753718886753]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.059 1.941 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -1.4 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3178+0.6237j -0. +0.j -0.1362-0.2673j]\n",
+ " [-0.3178-0.6237j -0. +0.j -0.1362+0.2673j -0. +0.j ]\n",
+ " [-0. +0.j -0.1362-0.2673j -0. +0.j -0.3178+0.6237j]\n",
+ " [-0.1362+0.2673j -0. +0.j -0.3178-0.6237j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.124025970720217, -2.7842180207202167, -2.4507013207202166]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1507+0.2594j -0. +0.j -0.3516-0.6053j]\n",
+ " [-0.1507-0.2594j -0. +0.j -0.3516+0.6053j -0. +0.j ]\n",
+ " [-0. +0.j -0.3516-0.6053j -0. +0.j -0.1507+0.2594j]\n",
+ " [-0.3516+0.6053j -0. +0.j -0.1507-0.2594j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.143154133832894, -2.7662928138328944, -2.4578015038328944]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.055 1.945 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1557+0.2681j -0. +0.j -0.3466-0.5967j]\n",
+ " [-0.1557-0.2681j -0. +0.j -0.3466+0.5967j -0. +0.j ]\n",
+ " [-0. +0.j -0.3466-0.5967j -0. +0.j -0.1557+0.2681j]\n",
+ " [-0.3466+0.5967j -0. +0.j -0.1557-0.2681j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.119450792280653, -2.768793362280653, -2.442358842280653]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1607+0.2767j -0. +0.j -0.3415-0.588j ]\n",
+ " [-0.1607-0.2767j -0. +0.j -0.3415+0.588j -0. +0.j ]\n",
+ " [-0. +0.j -0.3415-0.588j -0. +0.j -0.1607+0.2767j]\n",
+ " [-0.3415+0.588j -0. +0.j -0.1607-0.2767j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0965908871321846, -2.7716217471321842, -2.4271485871321845]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1657+0.2854j -0. +0.j -0.3365-0.5794j]\n",
+ " [-0.1657-0.2854j -0. +0.j -0.3365+0.5794j -0. +0.j ]\n",
+ " [-0. +0.j -0.3365-0.5794j -0. +0.j -0.1657+0.2854j]\n",
+ " [-0.3365+0.5794j -0. +0.j -0.1657-0.2854j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0746116315944185, -2.7747290615944182, -2.4121795215944184]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1708+0.294j -0. +0.j -0.3315-0.5707j]\n",
+ " [-0.1708-0.294j -0. +0.j -0.3315+0.5707j -0. +0.j ]\n",
+ " [-0. +0.j -0.3315-0.5707j -0. +0.j -0.1708+0.294j ]\n",
+ " [-0.3315+0.5707j -0. +0.j -0.1708-0.294j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.053551984152364, -2.778064794152364, -2.3974609241523637]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1758+0.3026j -0. +0.j -0.3265-0.5621j]\n",
+ " [-0.1758-0.3026j -0. +0.j -0.3265+0.5621j -0. +0.j ]\n",
+ " [-0. +0.j -0.3265-0.5621j -0. +0.j -0.1758+0.3026j]\n",
+ " [-0.3265+0.5621j -0. +0.j -0.1758-0.3026j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.033452560971063, -2.781576980971063, -2.3830026209710633]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.059 1.941 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1808+0.3113j -0. +0.j -0.3214-0.5534j]\n",
+ " [-0.1808-0.3113j -0. +0.j -0.3214+0.5534j -0. +0.j ]\n",
+ " [-0. +0.j -0.3214-0.5534j -0. +0.j -0.1808+0.3113j]\n",
+ " [-0.3214+0.5534j -0. +0.j -0.1808-0.3113j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.014355494477019, -2.7852124844770185, -2.3688149944770185]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1858+0.3199j -0. +0.j -0.3164-0.5448j]\n",
+ " [-0.1858-0.3199j -0. +0.j -0.3164+0.5448j -0. +0.j ]\n",
+ " [-0. +0.j -0.3164-0.5448j -0. +0.j -0.1858+0.3199j]\n",
+ " [-0.3164+0.5448j -0. +0.j -0.1858-0.3199j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.996304228688749, -2.788917268688749, -2.3549090386887492]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1909+0.3286j -0. +0.j -0.3114-0.5361j]\n",
+ " [-0.1909-0.3286j -0. +0.j -0.3114+0.5361j -0. +0.j ]\n",
+ " [-0. +0.j -0.3114-0.5361j -0. +0.j -0.1909+0.3286j]\n",
+ " [-0.3114+0.5361j -0. +0.j -0.1909-0.3286j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.979343242228939, -2.7926367922289392, -2.341296362228939]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.062 1.938 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1959+0.3372j -0. +0.j -0.3064-0.5275j]\n",
+ " [-0.1959-0.3372j -0. +0.j -0.3064+0.5275j -0. +0.j ]\n",
+ " [-0. +0.j -0.3064-0.5275j -0. +0.j -0.1959+0.3372j]\n",
+ " [-0.3064+0.5275j -0. +0.j -0.1959-0.3372j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.963517691123639, -2.7963163811236393, -2.327989231123639]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.063 1.937 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2009+0.3459j -0. +0.j -0.3014-0.5188j]\n",
+ " [-0.2009-0.3459j -0. +0.j -0.3014+0.5188j -0. +0.j ]\n",
+ " [-0. +0.j -0.3014-0.5188j -0. +0.j -0.2009+0.3459j]\n",
+ " [-0.3014+0.5188j -0. +0.j -0.2009-0.3459j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.948872965697784, -2.7999017856977844, -2.315000585697784]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.064 1.936 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2059+0.3545j -0. +0.j -0.2963-0.5102j]\n",
+ " [-0.2059-0.3545j -0. +0.j -0.2963+0.5102j -0. +0.j ]\n",
+ " [-0. +0.j -0.2963-0.5102j -0. +0.j -0.2059+0.3545j]\n",
+ " [-0.2963+0.5102j -0. +0.j -0.2059-0.3545j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9354541592853947, -2.8033397192853946, -2.302344079285395]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.065 1.935 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.211 +0.3632j -0. +0.j -0.2913-0.5015j]\n",
+ " [-0.211 -0.3632j -0. +0.j -0.2913+0.5015j -0. +0.j ]\n",
+ " [-0. +0.j -0.2913-0.5015j -0. +0.j -0.211 +0.3632j]\n",
+ " [-0.2913+0.5015j -0. +0.j -0.211 -0.3632j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.923305451182415, -2.806578531182415, -2.290034071182415]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.065 1.935 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.216 +0.3718j -0. +0.j -0.2863-0.4929j]\n",
+ " [-0.216 -0.3718j -0. +0.j -0.2863+0.4929j -0. +0.j ]\n",
+ " [-0. +0.j -0.2863-0.4929j -0. +0.j -0.216 +0.3718j]\n",
+ " [-0.2863+0.4929j -0. +0.j -0.216 -0.3718j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9124694122209918, -2.8095689022209918, -2.278085652220992]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.066 1.934 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.221 +0.3805j -0. +0.j -0.2813-0.4842j]\n",
+ " [-0.221 -0.3805j -0. +0.j -0.2813+0.4842j -0. +0.j ]\n",
+ " [-0. +0.j -0.2813-0.4842j -0. +0.j -0.221 +0.3805j]\n",
+ " [-0.2813+0.4842j -0. +0.j -0.221 -0.3805j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.902986248279797, -2.812264648279797, -2.2665146682797968]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.067 1.933 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.226 +0.3891j -0. +0.j -0.2762-0.4756j]\n",
+ " [-0.226 -0.3891j -0. +0.j -0.2762+0.4756j -0. +0.j ]\n",
+ " [-0. +0.j -0.2762-0.4756j -0. +0.j -0.226 +0.3891j]\n",
+ " [-0.2762+0.4756j -0. +0.j -0.226 -0.3891j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8948930044602195, -2.8146235344602193, -2.2553376944602195]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.067 1.933 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.231 +0.3978j -0. +0.j -0.2712-0.4669j]\n",
+ " [-0.231 -0.3978j -0. +0.j -0.2712+0.4669j -0. +0.j ]\n",
+ " [-0. +0.j -0.2712-0.4669j -0. +0.j -0.231 +0.3978j]\n",
+ " [-0.2712+0.4669j -0. +0.j -0.231 -0.3978j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8882227598046404, -2.8166080598046404, -2.2445720298046403]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.068 1.932 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2361+0.4064j -0. +0.j -0.2662-0.4583j]\n",
+ " [-0.2361-0.4064j -0. +0.j -0.2662+0.4583j -0. +0.j ]\n",
+ " [-0. +0.j -0.2662-0.4583j -0. +0.j -0.2361+0.4064j]\n",
+ " [-0.2662+0.4583j -0. +0.j -0.2361-0.4064j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8830038483660236, -2.8181862783660234, -2.2342356983660236]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.068 1.932 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2411+0.4151j -0. +0.j -0.2612-0.4497j]\n",
+ " [-0.2411-0.4151j -0. +0.j -0.2612+0.4497j -0. +0.j ]\n",
+ " [-0. +0.j -0.2612-0.4497j -0. +0.j -0.2411+0.4151j]\n",
+ " [-0.2612+0.4497j -0. +0.j -0.2411-0.4151j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.879259146142102, -2.8193324961421022, -2.224347376142102]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.068 1.932 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2461+0.4237j -0. +0.j -0.2562-0.441j ]\n",
+ " [-0.2461-0.4237j -0. +0.j -0.2562+0.441j -0. +0.j ]\n",
+ " [-0. +0.j -0.2562-0.441j -0. +0.j -0.2461+0.4237j]\n",
+ " [-0.2562+0.441j -0. +0.j -0.2461-0.4237j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8770054639494136, -2.8200278939494137, -2.2149263839494138]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.069 1.931 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2511+0.4324j -0. +0.j -0.2511-0.4324j]\n",
+ " [-0.2511-0.4324j -0. +0.j -0.2511+0.4324j -0. +0.j ]\n",
+ " [-0. +0.j -0.2511-0.4324j -0. +0.j -0.2511+0.4324j]\n",
+ " [-0.2511+0.4324j -0. +0.j -0.2511-0.4324j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.876253083130091, -2.820260983130091, -2.205992583130091]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.069 1.931 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2562+0.441j -0. +0.j -0.2461-0.4237j]\n",
+ " [-0.2562-0.441j -0. +0.j -0.2461+0.4237j -0. +0.j ]\n",
+ " [-0. +0.j -0.2461-0.4237j -0. +0.j -0.2562+0.441j ]\n",
+ " [-0.2461+0.4237j -0. +0.j -0.2562-0.441j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.877005463949414, -2.820027893949414, -2.2149263839494138]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.069 1.931 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2612+0.4497j -0. +0.j -0.2411-0.4151j]\n",
+ " [-0.2612-0.4497j -0. +0.j -0.2411+0.4151j -0. +0.j ]\n",
+ " [-0. +0.j -0.2411-0.4151j -0. +0.j -0.2612+0.4497j]\n",
+ " [-0.2411+0.4151j -0. +0.j -0.2612-0.4497j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.87925914614211, -2.8193324961421102, -2.22434737614211]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.068 1.932 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2662+0.4583j -0. +0.j -0.2361-0.4064j]\n",
+ " [-0.2662-0.4583j -0. +0.j -0.2361+0.4064j -0. +0.j ]\n",
+ " [-0. +0.j -0.2361-0.4064j -0. +0.j -0.2662+0.4583j]\n",
+ " [-0.2361+0.4064j -0. +0.j -0.2662-0.4583j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8830038483660285, -2.8181862783660288, -2.2342356983660285]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.068 1.932 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2712+0.4669j -0. +0.j -0.231 -0.3978j]\n",
+ " [-0.2712-0.4669j -0. +0.j -0.231 +0.3978j -0. +0.j ]\n",
+ " [-0. +0.j -0.231 -0.3978j -0. +0.j -0.2712+0.4669j]\n",
+ " [-0.231 +0.3978j -0. +0.j -0.2712-0.4669j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8882227598046417, -2.8166080598046417, -2.2445720298046417]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.068 1.932 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2762+0.4756j -0. +0.j -0.226 -0.3891j]\n",
+ " [-0.2762-0.4756j -0. +0.j -0.226 +0.3891j -0. +0.j ]\n",
+ " [-0. +0.j -0.226 -0.3891j -0. +0.j -0.2762+0.4756j]\n",
+ " [-0.226 +0.3891j -0. +0.j -0.2762-0.4756j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8948930044602204, -2.81462353446022, -2.2553376944602204]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.067 1.933 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2813+0.4842j -0. +0.j -0.221 -0.3805j]\n",
+ " [-0.2813-0.4842j -0. +0.j -0.221 +0.3805j -0. +0.j ]\n",
+ " [-0. +0.j -0.221 -0.3805j -0. +0.j -0.2813+0.4842j]\n",
+ " [-0.221 +0.3805j -0. +0.j -0.2813-0.4842j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.902986248279798, -2.8122646482797977, -2.2665146682797976]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.067 1.933 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2863+0.4929j -0. +0.j -0.216 -0.3718j]\n",
+ " [-0.2863-0.4929j -0. +0.j -0.216 +0.3718j -0. +0.j ]\n",
+ " [-0. +0.j -0.216 -0.3718j -0. +0.j -0.2863+0.4929j]\n",
+ " [-0.216 +0.3718j -0. +0.j -0.2863-0.4929j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.912469412220992, -2.809568902220992, -2.2780856522209922]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.066 1.934 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2913+0.5015j -0. +0.j -0.211 -0.3632j]\n",
+ " [-0.2913-0.5015j -0. +0.j -0.211 +0.3632j -0. +0.j ]\n",
+ " [-0. +0.j -0.211 -0.3632j -0. +0.j -0.2913+0.5015j]\n",
+ " [-0.211 +0.3632j -0. +0.j -0.2913-0.5015j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.923305451182413, -2.8065785311824127, -2.2900340711824128]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.065 1.935 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2963+0.5102j -0. +0.j -0.2059-0.3545j]\n",
+ " [-0.2963-0.5102j -0. +0.j -0.2059+0.3545j -0. +0.j ]\n",
+ " [-0. +0.j -0.2059-0.3545j -0. +0.j -0.2963+0.5102j]\n",
+ " [-0.2059+0.3545j -0. +0.j -0.2963-0.5102j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9354541592853987, -2.8033397192853986, -2.3023440792853984]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.065 1.935 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3014+0.5188j -0. +0.j -0.2009-0.3459j]\n",
+ " [-0.3014-0.5188j -0. +0.j -0.2009+0.3459j -0. +0.j ]\n",
+ " [-0. +0.j -0.2009-0.3459j -0. +0.j -0.3014+0.5188j]\n",
+ " [-0.2009+0.3459j -0. +0.j -0.3014-0.5188j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9488729656977877, -2.799901785697788, -2.3150005856977875]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.064 1.936 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3064+0.5275j -0. +0.j -0.1959-0.3372j]\n",
+ " [-0.3064-0.5275j -0. +0.j -0.1959+0.3372j -0. +0.j ]\n",
+ " [-0. +0.j -0.1959-0.3372j -0. +0.j -0.3064+0.5275j]\n",
+ " [-0.1959+0.3372j -0. +0.j -0.3064-0.5275j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.96351769112364, -2.7963163811236402, -2.32798923112364]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.063 1.937 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3114+0.5361j -0. +0.j -0.1909-0.3286j]\n",
+ " [-0.3114-0.5361j -0. +0.j -0.1909+0.3286j -0. +0.j ]\n",
+ " [-0. +0.j -0.1909-0.3286j -0. +0.j -0.3114+0.5361j]\n",
+ " [-0.1909+0.3286j -0. +0.j -0.3114-0.5361j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9793432422289334, -2.7926367922289335, -2.3412963622289333]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.062 1.938 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3164+0.5448j -0. +0.j -0.1858-0.3199j]\n",
+ " [-0.3164-0.5448j -0. +0.j -0.1858+0.3199j -0. +0.j ]\n",
+ " [-0. +0.j -0.1858-0.3199j -0. +0.j -0.3164+0.5448j]\n",
+ " [-0.1858+0.3199j -0. +0.j -0.3164-0.5448j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9963042286887536, -2.7889172686887536, -2.3549090386887537]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3214+0.5534j -0. +0.j -0.1808-0.3113j]\n",
+ " [-0.3214-0.5534j -0. +0.j -0.1808+0.3113j -0. +0.j ]\n",
+ " [-0. +0.j -0.1808-0.3113j -0. +0.j -0.3214+0.5534j]\n",
+ " [-0.1808+0.3113j -0. +0.j -0.3214-0.5534j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.014355494477013, -2.785212484477013, -2.368814994477013]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3265+0.5621j -0. +0.j -0.1758-0.3026j]\n",
+ " [-0.3265-0.5621j -0. +0.j -0.1758+0.3026j -0. +0.j ]\n",
+ " [-0. +0.j -0.1758-0.3026j -0. +0.j -0.3265+0.5621j]\n",
+ " [-0.1758+0.3026j -0. +0.j -0.3265-0.5621j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.033452560971059, -2.7815769809710593, -2.3830026209710597]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.059 1.941 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3315+0.5707j -0. +0.j -0.1708-0.294j ]\n",
+ " [-0.3315-0.5707j -0. +0.j -0.1708+0.294j -0. +0.j ]\n",
+ " [-0. +0.j -0.1708-0.294j -0. +0.j -0.3315+0.5707j]\n",
+ " [-0.1708+0.294j -0. +0.j -0.3315-0.5707j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.053551984152358, -2.7780647941523586, -2.3974609241523583]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3365+0.5794j -0. +0.j -0.1657-0.2854j]\n",
+ " [-0.3365-0.5794j -0. +0.j -0.1657+0.2854j -0. +0.j ]\n",
+ " [-0. +0.j -0.1657-0.2854j -0. +0.j -0.3365+0.5794j]\n",
+ " [-0.1657+0.2854j -0. +0.j -0.3365-0.5794j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.07461163159442, -2.77472906159442, -2.41217952159442]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3415+0.588j -0. +0.j -0.1607-0.2767j]\n",
+ " [-0.3415-0.588j -0. +0.j -0.1607+0.2767j -0. +0.j ]\n",
+ " [-0. +0.j -0.1607-0.2767j -0. +0.j -0.3415+0.588j ]\n",
+ " [-0.1607+0.2767j -0. +0.j -0.3415-0.588j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.096590887132175, -2.7716217471321745, -2.4271485871321747]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3466+0.5967j -0. +0.j -0.1557-0.2681j]\n",
+ " [-0.3466-0.5967j -0. +0.j -0.1557+0.2681j -0. +0.j ]\n",
+ " [-0. +0.j -0.1557-0.2681j -0. +0.j -0.3466+0.5967j]\n",
+ " [-0.1557+0.2681j -0. +0.j -0.3466-0.5967j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.119450792280653, -2.768793362280653, -2.442358842280653]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -1.3299999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3516+0.6053j -0. +0.j -0.1507-0.2594j]\n",
+ " [-0.3516-0.6053j -0. +0.j -0.1507+0.2594j -0. +0.j ]\n",
+ " [-0. +0.j -0.1507-0.2594j -0. +0.j -0.3516+0.6053j]\n",
+ " [-0.1507+0.2594j -0. +0.j -0.3516-0.6053j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.143154133832894, -2.7662928138328944, -2.4578015038328944]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.055 1.945 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1647+0.2507j -0. +0.j -0.3843-0.5851j]\n",
+ " [-0.1647-0.2507j -0. +0.j -0.3843+0.5851j -0. +0.j ]\n",
+ " [-0. +0.j -0.3843-0.5851j -0. +0.j -0.1647+0.2507j]\n",
+ " [-0.3843+0.5851j -0. +0.j -0.1647-0.2507j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.159476336418249, -2.7481466564182497, -2.463911196418249]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.052 1.948 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1702+0.2591j -0. +0.j -0.3788-0.5767j]\n",
+ " [-0.1702-0.2591j -0. +0.j -0.3788+0.5767j -0. +0.j ]\n",
+ " [-0. +0.j -0.3788-0.5767j -0. +0.j -0.1702+0.2591j]\n",
+ " [-0.3788+0.5767j -0. +0.j -0.1702-0.2591j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.136836725869706, -2.7500220758697065, -2.448892465869706]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.053 1.947 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1757+0.2675j -0. +0.j -0.3733-0.5683j]\n",
+ " [-0.1757-0.2675j -0. +0.j -0.3733+0.5683j -0. +0.j ]\n",
+ " [-0. +0.j -0.3733-0.5683j -0. +0.j -0.1757+0.2675j]\n",
+ " [-0.3733+0.5683j -0. +0.j -0.1757-0.2675j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.115054330286939, -2.7522102202869387, -2.434118130286939]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1812+0.2758j -0. +0.j -0.3678-0.56j ]\n",
+ " [-0.1812-0.2758j -0. +0.j -0.3678+0.56j -0. +0.j ]\n",
+ " [-0. +0.j -0.3678-0.56j -0. +0.j -0.1812+0.2758j]\n",
+ " [-0.3678+0.56j -0. +0.j -0.1812-0.2758j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.094161452491132, -2.7546626724911323, -2.4195962224911325]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1867+0.2842j -0. +0.j -0.3624-0.5516j]\n",
+ " [-0.1867-0.2842j -0. +0.j -0.3624+0.5516j -0. +0.j ]\n",
+ " [-0. +0.j -0.3624-0.5516j -0. +0.j -0.1867+0.2842j]\n",
+ " [-0.3624+0.5516j -0. +0.j -0.1867-0.2842j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.074191535555719, -2.7573304255557187, -2.4053351955557187]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1922+0.2925j -0. +0.j -0.3569-0.5433j]\n",
+ " [-0.1922-0.2925j -0. +0.j -0.3569+0.5433j -0. +0.j ]\n",
+ " [-0. +0.j -0.3569-0.5433j -0. +0.j -0.1922+0.2925j]\n",
+ " [-0.3569+0.5433j -0. +0.j -0.1922-0.2925j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.055179051731987, -2.7601641817319864, -2.391343911731987]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1976+0.3009j -0. +0.j -0.3514-0.5349j]\n",
+ " [-0.1976-0.3009j -0. +0.j -0.3514+0.5349j -0. +0.j ]\n",
+ " [-0. +0.j -0.3514-0.5349j -0. +0.j -0.1976+0.3009j]\n",
+ " [-0.3514+0.5349j -0. +0.j -0.1976-0.3009j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0371593500060055, -2.763114520006005, -2.3776316600060055]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2031+0.3092j -0. +0.j -0.3459-0.5266j]\n",
+ " [-0.2031-0.3092j -0. +0.j -0.3459+0.5266j -0. +0.j ]\n",
+ " [-0. +0.j -0.3459-0.5266j -0. +0.j -0.2031+0.3092j]\n",
+ " [-0.3459+0.5266j -0. +0.j -0.2031-0.3092j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0201684572265, -2.7661321872265, -2.3642082172265004]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2086+0.3176j -0. +0.j -0.3404-0.5182j]\n",
+ " [-0.2086-0.3176j -0. +0.j -0.3404+0.5182j -0. +0.j ]\n",
+ " [-0. +0.j -0.3404-0.5182j -0. +0.j -0.2086+0.3176j]\n",
+ " [-0.3404+0.5182j -0. +0.j -0.2086-0.3176j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.004242828505068, -2.7691684185050676, -2.3510838185050678]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2141+0.326j -0. +0.j -0.3349-0.5098j]\n",
+ " [-0.2141-0.326j -0. +0.j -0.3349+0.5098j -0. +0.j ]\n",
+ " [-0. +0.j -0.3349-0.5098j -0. +0.j -0.2141+0.326j ]\n",
+ " [-0.3349+0.5098j -0. +0.j -0.2141-0.326j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9894190438738333, -2.772175213873833, -2.338269183873833]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2196+0.3343j -0. +0.j -0.3294-0.5015j]\n",
+ " [-0.2196-0.3343j -0. +0.j -0.3294+0.5015j -0. +0.j ]\n",
+ " [-0. +0.j -0.3294-0.5015j -0. +0.j -0.2196+0.3343j]\n",
+ " [-0.3294+0.5015j -0. +0.j -0.2196-0.3343j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9757334500670805, -2.77510578006708, -2.3257755600670804]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.059 1.941 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2251+0.3427j -0. +0.j -0.3239-0.4931j]\n",
+ " [-0.2251-0.3427j -0. +0.j -0.3239+0.4931j -0. +0.j ]\n",
+ " [-0. +0.j -0.3239-0.4931j -0. +0.j -0.2251+0.3427j]\n",
+ " [-0.3239+0.4931j -0. +0.j -0.2251-0.3427j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.963221748805481, -2.777914908805481, -2.3136147088054813]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.059 1.941 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2306+0.351j -0. +0.j -0.3184-0.4848j]\n",
+ " [-0.2306-0.351j -0. +0.j -0.3184+0.4848j -0. +0.j ]\n",
+ " [-0. +0.j -0.3184-0.4848j -0. +0.j -0.2306+0.351j ]\n",
+ " [-0.3184+0.4848j -0. +0.j -0.2306-0.351j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.951918536076421, -2.7805594460764214, -2.301798916076421]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2361+0.3594j -0. +0.j -0.3129-0.4764j]\n",
+ " [-0.2361-0.3594j -0. +0.j -0.3129+0.4764j -0. +0.j ]\n",
+ " [-0. +0.j -0.3129-0.4764j -0. +0.j -0.2361+0.3594j]\n",
+ " [-0.3129+0.4764j -0. +0.j -0.2361-0.3594j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.941856800509653, -2.782998810509653, -2.290341020509653]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2416+0.3678j -0. +0.j -0.3075-0.4681j]\n",
+ " [-0.2416-0.3678j -0. +0.j -0.3075+0.4681j -0. +0.j ]\n",
+ " [-0. +0.j -0.3075-0.4681j -0. +0.j -0.2416+0.3678j]\n",
+ " [-0.3075+0.4681j -0. +0.j -0.2416-0.3678j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.933067392833146, -2.785195472833146, -2.279254382833146]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.06 1.94 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2471+0.3761j -0. +0.j -0.302 -0.4597j]\n",
+ " [-0.2471-0.3761j -0. +0.j -0.302 +0.4597j -0. +0.j ]\n",
+ " [-0. +0.j -0.302 -0.4597j -0. +0.j -0.2471+0.3761j]\n",
+ " [-0.302 +0.4597j -0. +0.j -0.2471-0.3761j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9255784822453146, -2.7871155222453146, -2.2685529122453145]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.061 1.939 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2526+0.3845j -0. +0.j -0.2965-0.4513j]\n",
+ " [-0.2526-0.3845j -0. +0.j -0.2965+0.4513j -0. +0.j ]\n",
+ " [-0. +0.j -0.2965-0.4513j -0. +0.j -0.2526+0.3845j]\n",
+ " [-0.2965+0.4513j -0. +0.j -0.2526-0.3845j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.919415018956104, -2.788729178956104, -2.258251058956104]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.061 1.939 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.258+0.3928j -0. +0.j -0.291-0.443j ]\n",
+ " [-0.258-0.3928j -0. +0.j -0.291+0.443j -0. +0.j ]\n",
+ " [-0. +0.j -0.291-0.443j -0. +0.j -0.258+0.3928j]\n",
+ " [-0.291+0.443j -0. +0.j -0.258-0.3928j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.914598224680838, -2.7900112846808383, -2.248363764680838]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.061 1.939 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2635+0.4012j -0. +0.j -0.2855-0.4346j]\n",
+ " [-0.2635-0.4012j -0. +0.j -0.2855+0.4346j -0. +0.j ]\n",
+ " [-0. +0.j -0.2855-0.4346j -0. +0.j -0.2635+0.4012j]\n",
+ " [-0.2855+0.4346j -0. +0.j -0.2635-0.4012j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.911145134078179, -2.790941764078179, -2.238906474078179]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.061 1.939 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.269+0.4095j -0. +0.j -0.28 -0.4263j]\n",
+ " [-0.269-0.4095j -0. +0.j -0.28 +0.4263j -0. +0.j ]\n",
+ " [-0. +0.j -0.28 -0.4263j -0. +0.j -0.269+0.4095j]\n",
+ " [-0.28 +0.4263j -0. +0.j -0.269-0.4095j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.909068209654892, -2.791505989654892, -2.2298950996548923]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.062 1.938 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2745+0.4179j -0. +0.j -0.2745-0.4179j]\n",
+ " [-0.2745-0.4179j -0. +0.j -0.2745+0.4179j -0. +0.j ]\n",
+ " [-0. +0.j -0.2745-0.4179j -0. +0.j -0.2745+0.4179j]\n",
+ " [-0.2745+0.4179j -0. +0.j -0.2745-0.4179j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.908375050326222, -2.791695060326222, -2.2213459303262217]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.062 1.938 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.28 +0.4263j -0. +0.j -0.269-0.4095j]\n",
+ " [-0.28 -0.4263j -0. +0.j -0.269+0.4095j -0. +0.j ]\n",
+ " [-0. +0.j -0.269-0.4095j -0. +0.j -0.28 +0.4263j]\n",
+ " [-0.269+0.4095j -0. +0.j -0.28 -0.4263j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9090682096548974, -2.7915059896548975, -2.2298950996548976]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.062 1.938 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2855+0.4346j -0. +0.j -0.2635-0.4012j]\n",
+ " [-0.2855-0.4346j -0. +0.j -0.2635+0.4012j -0. +0.j ]\n",
+ " [-0. +0.j -0.2635-0.4012j -0. +0.j -0.2855+0.4346j]\n",
+ " [-0.2635+0.4012j -0. +0.j -0.2855-0.4346j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.91114513407818, -2.79094176407818, -2.23890647407818]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.061 1.939 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.291+0.443j -0. +0.j -0.258-0.3928j]\n",
+ " [-0.291-0.443j -0. +0.j -0.258+0.3928j -0. +0.j ]\n",
+ " [-0. +0.j -0.258-0.3928j -0. +0.j -0.291+0.443j ]\n",
+ " [-0.258+0.3928j -0. +0.j -0.291-0.443j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.914598224680841, -2.790011284680841, -2.2483637646808408]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.061 1.939 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2965+0.4513j -0. +0.j -0.2526-0.3845j]\n",
+ " [-0.2965-0.4513j -0. +0.j -0.2526+0.3845j -0. +0.j ]\n",
+ " [-0. +0.j -0.2526-0.3845j -0. +0.j -0.2965+0.4513j]\n",
+ " [-0.2526+0.3845j -0. +0.j -0.2965-0.4513j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.919415018956101, -2.788729178956101, -2.258251058956101]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.061 1.939 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.302 +0.4597j -0. +0.j -0.2471-0.3761j]\n",
+ " [-0.302 -0.4597j -0. +0.j -0.2471+0.3761j -0. +0.j ]\n",
+ " [-0. +0.j -0.2471-0.3761j -0. +0.j -0.302 +0.4597j]\n",
+ " [-0.2471+0.3761j -0. +0.j -0.302 -0.4597j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.925578482245314, -2.787115522245314, -2.268552912245314]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.061 1.939 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3075+0.4681j -0. +0.j -0.2416-0.3678j]\n",
+ " [-0.3075-0.4681j -0. +0.j -0.2416+0.3678j -0. +0.j ]\n",
+ " [-0. +0.j -0.2416-0.3678j -0. +0.j -0.3075+0.4681j]\n",
+ " [-0.2416+0.3678j -0. +0.j -0.3075-0.4681j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9330673928331485, -2.7851954728331485, -2.2792543828331486]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.06 1.94 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3129+0.4764j -0. +0.j -0.2361-0.3594j]\n",
+ " [-0.3129-0.4764j -0. +0.j -0.2361+0.3594j -0. +0.j ]\n",
+ " [-0. +0.j -0.2361-0.3594j -0. +0.j -0.3129+0.4764j]\n",
+ " [-0.2361+0.3594j -0. +0.j -0.3129-0.4764j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9418568005096564, -2.7829988105096564, -2.2903410205096564]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3184+0.4848j -0. +0.j -0.2306-0.351j ]\n",
+ " [-0.3184-0.4848j -0. +0.j -0.2306+0.351j -0. +0.j ]\n",
+ " [-0. +0.j -0.2306-0.351j -0. +0.j -0.3184+0.4848j]\n",
+ " [-0.2306+0.351j -0. +0.j -0.3184-0.4848j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9519185360764193, -2.7805594460764196, -2.3017989160764194]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3239+0.4931j -0. +0.j -0.2251-0.3427j]\n",
+ " [-0.3239-0.4931j -0. +0.j -0.2251+0.3427j -0. +0.j ]\n",
+ " [-0. +0.j -0.2251-0.3427j -0. +0.j -0.3239+0.4931j]\n",
+ " [-0.2251+0.3427j -0. +0.j -0.3239-0.4931j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.963221748805476, -2.777914908805476, -2.313614708805476]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.059 1.941 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3294+0.5015j -0. +0.j -0.2196-0.3343j]\n",
+ " [-0.3294-0.5015j -0. +0.j -0.2196+0.3343j -0. +0.j ]\n",
+ " [-0. +0.j -0.2196-0.3343j -0. +0.j -0.3294+0.5015j]\n",
+ " [-0.2196+0.3343j -0. +0.j -0.3294-0.5015j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9757334500670742, -2.775105780067074, -2.325775560067074]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.059 1.941 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3349+0.5098j -0. +0.j -0.2141-0.326j ]\n",
+ " [-0.3349-0.5098j -0. +0.j -0.2141+0.326j -0. +0.j ]\n",
+ " [-0. +0.j -0.2141-0.326j -0. +0.j -0.3349+0.5098j]\n",
+ " [-0.2141+0.326j -0. +0.j -0.3349-0.5098j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.989419043873835, -2.772175213873835, -2.3382691838738348]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3404+0.5182j -0. +0.j -0.2086-0.3176j]\n",
+ " [-0.3404-0.5182j -0. +0.j -0.2086+0.3176j -0. +0.j ]\n",
+ " [-0. +0.j -0.2086-0.3176j -0. +0.j -0.3404+0.5182j]\n",
+ " [-0.2086+0.3176j -0. +0.j -0.3404-0.5182j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.004242828505075, -2.7691684185050747, -2.351083818505075]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3459+0.5266j -0. +0.j -0.2031-0.3092j]\n",
+ " [-0.3459-0.5266j -0. +0.j -0.2031+0.3092j -0. +0.j ]\n",
+ " [-0. +0.j -0.2031-0.3092j -0. +0.j -0.3459+0.5266j]\n",
+ " [-0.2031+0.3092j -0. +0.j -0.3459-0.5266j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.020168457226498, -2.766132187226498, -2.3642082172264987]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3514+0.5349j -0. +0.j -0.1976-0.3009j]\n",
+ " [-0.3514-0.5349j -0. +0.j -0.1976+0.3009j -0. +0.j ]\n",
+ " [-0. +0.j -0.1976-0.3009j -0. +0.j -0.3514+0.5349j]\n",
+ " [-0.1976+0.3009j -0. +0.j -0.3514-0.5349j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.037159350006001, -2.7631145200060008, -2.377631660006001]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3569+0.5433j -0. +0.j -0.1922-0.2925j]\n",
+ " [-0.3569-0.5433j -0. +0.j -0.1922+0.2925j -0. +0.j ]\n",
+ " [-0. +0.j -0.1922-0.2925j -0. +0.j -0.3569+0.5433j]\n",
+ " [-0.1922+0.2925j -0. +0.j -0.3569-0.5433j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.055179051731989, -2.760164181731989, -2.3913439117319895]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3624+0.5516j -0. +0.j -0.1867-0.2842j]\n",
+ " [-0.3624-0.5516j -0. +0.j -0.1867+0.2842j -0. +0.j ]\n",
+ " [-0. +0.j -0.1867-0.2842j -0. +0.j -0.3624+0.5516j]\n",
+ " [-0.1867+0.2842j -0. +0.j -0.3624-0.5516j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.074191535555708, -2.757330425555708, -2.405335195555708]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3678+0.56j -0. +0.j -0.1812-0.2758j]\n",
+ " [-0.3678-0.56j -0. +0.j -0.1812+0.2758j -0. +0.j ]\n",
+ " [-0. +0.j -0.1812-0.2758j -0. +0.j -0.3678+0.56j ]\n",
+ " [-0.1812+0.2758j -0. +0.j -0.3678-0.56j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.094161452491135, -2.754662672491135, -2.419596222491135]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3733+0.5683j -0. +0.j -0.1757-0.2675j]\n",
+ " [-0.3733-0.5683j -0. +0.j -0.1757+0.2675j -0. +0.j ]\n",
+ " [-0. +0.j -0.1757-0.2675j -0. +0.j -0.3733+0.5683j]\n",
+ " [-0.1757+0.2675j -0. +0.j -0.3733-0.5683j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.115054330286944, -2.752210220286944, -2.434118130286944]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3788+0.5767j -0. +0.j -0.1702-0.2591j]\n",
+ " [-0.3788-0.5767j -0. +0.j -0.1702+0.2591j -0. +0.j ]\n",
+ " [-0. +0.j -0.1702-0.2591j -0. +0.j -0.3788+0.5767j]\n",
+ " [-0.1702+0.2591j -0. +0.j -0.3788-0.5767j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.136836725869718, -2.750022075869718, -2.4488924658697178]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.053 1.947 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -1.26 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3843+0.5851j -0. +0.j -0.1647-0.2507j]\n",
+ " [-0.3843-0.5851j -0. +0.j -0.1647+0.2507j -0. +0.j ]\n",
+ " [-0. +0.j -0.1647-0.2507j -0. +0.j -0.3843+0.5851j]\n",
+ " [-0.1647+0.2507j -0. +0.j -0.3843-0.5851j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.159476336418238, -2.748146656418238, -2.4639111964182376]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.052 1.948 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1782+0.2413j -0. +0.j -0.4159-0.5631j]\n",
+ " [-0.1782-0.2413j -0. +0.j -0.4159+0.5631j -0. +0.j ]\n",
+ " [-0. +0.j -0.4159-0.5631j -0. +0.j -0.1782+0.2413j]\n",
+ " [-0.4159+0.5631j -0. +0.j -0.1782-0.2413j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.172433657217209, -2.731513527217209, -2.4687940372172097]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.05 1.95 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1842+0.2494j -0. +0.j -0.4099-0.555j ]\n",
+ " [-0.1842-0.2494j -0. +0.j -0.4099+0.555j -0. +0.j ]\n",
+ " [-0. +0.j -0.4099-0.555j -0. +0.j -0.1842+0.2494j]\n",
+ " [-0.4099+0.555j -0. +0.j -0.1842-0.2494j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.150614214109847, -2.7328051141098473, -2.454107374109847]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.05 1.95 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1901+0.2574j -0. +0.j -0.404 -0.547j ]\n",
+ " [-0.1901-0.2574j -0. +0.j -0.404 +0.547j -0. +0.j ]\n",
+ " [-0. +0.j -0.404 -0.547j -0. +0.j -0.1901+0.2574j]\n",
+ " [-0.404 +0.547j -0. +0.j -0.1901-0.2574j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.12965913523957, -2.73440464523957, -2.43967345523957]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.051 1.949 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1961+0.2654j -0. +0.j -0.3981-0.5389j]\n",
+ " [-0.1961-0.2654j -0. +0.j -0.3981+0.5389j -0. +0.j ]\n",
+ " [-0. +0.j -0.3981-0.5389j -0. +0.j -0.1961+0.2654j]\n",
+ " [-0.3981+0.5389j -0. +0.j -0.1961-0.2654j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.109596762614211, -2.736264642614211, -2.425499672614211]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.051 1.949 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.202 +0.2735j -0. +0.j -0.3921-0.5309j]\n",
+ " [-0.202 -0.2735j -0. +0.j -0.3921+0.5309j -0. +0.j ]\n",
+ " [-0. +0.j -0.3921-0.5309j -0. +0.j -0.202 +0.2735j]\n",
+ " [-0.3921+0.5309j -0. +0.j -0.202 -0.2735j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0904561794420555, -2.7383377994420552, -2.4115936894420553]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2079+0.2815j -0. +0.j -0.3862-0.5228j]\n",
+ " [-0.2079-0.2815j -0. +0.j -0.3862+0.5228j -0. +0.j ]\n",
+ " [-0. +0.j -0.3862-0.5228j -0. +0.j -0.2079+0.2815j]\n",
+ " [-0.3862+0.5228j -0. +0.j -0.2079-0.2815j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.072267096692499, -2.7405771966924997, -2.397963546692499]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2139+0.2896j -0. +0.j -0.3802-0.5148j]\n",
+ " [-0.2139-0.2896j -0. +0.j -0.3802+0.5148j -0. +0.j ]\n",
+ " [-0. +0.j -0.3802-0.5148j -0. +0.j -0.2139+0.2896j]\n",
+ " [-0.3802+0.5148j -0. +0.j -0.2139-0.2896j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.055059707981546, -2.742936497981546, -2.3846175879815465]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2198+0.2976j -0. +0.j -0.3743-0.5068j]\n",
+ " [-0.2198-0.2976j -0. +0.j -0.3743+0.5068j -0. +0.j ]\n",
+ " [-0. +0.j -0.3743-0.5068j -0. +0.j -0.2198+0.2976j]\n",
+ " [-0.3743+0.5068j -0. +0.j -0.2198-0.2976j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.038864510080818, -2.745370210080818, -2.3715645500808176]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2258+0.3057j -0. +0.j -0.3684-0.4987j]\n",
+ " [-0.2258-0.3057j -0. +0.j -0.3684+0.4987j -0. +0.j ]\n",
+ " [-0. +0.j -0.3684-0.4987j -0. +0.j -0.2258+0.3057j]\n",
+ " [-0.3684+0.4987j -0. +0.j -0.2258-0.3057j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.023712087124328, -2.7478338971243277, -2.3588135371243277]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2317+0.3137j -0. +0.j -0.3624-0.4907j]\n",
+ " [-0.2317-0.3137j -0. +0.j -0.3624+0.4907j -0. +0.j ]\n",
+ " [-0. +0.j -0.3624-0.4907j -0. +0.j -0.2317+0.3137j]\n",
+ " [-0.3624+0.4907j -0. +0.j -0.2317-0.3137j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.009632857693982, -2.750284427693982, -2.3463740076939823]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2376+0.3218j -0. +0.j -0.3565-0.4826j]\n",
+ " [-0.2376-0.3218j -0. +0.j -0.3565+0.4826j -0. +0.j ]\n",
+ " [-0. +0.j -0.3565-0.4826j -0. +0.j -0.2376+0.3218j]\n",
+ " [-0.3565+0.4826j -0. +0.j -0.2376-0.3218j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.996656785421263, -2.752680275421263, -2.334255845421263]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2436+0.3298j -0. +0.j -0.3505-0.4746j]\n",
+ " [-0.2436-0.3298j -0. +0.j -0.3505+0.4746j -0. +0.j ]\n",
+ " [-0. +0.j -0.3505-0.4746j -0. +0.j -0.2436+0.3298j]\n",
+ " [-0.3505+0.4746j -0. +0.j -0.2436-0.3298j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9848130555366525, -2.7549818355366527, -2.3224693355366526]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2495+0.3378j -0. +0.j -0.3446-0.4665j]\n",
+ " [-0.2495-0.3378j -0. +0.j -0.3446+0.4665j -0. +0.j ]\n",
+ " [-0. +0.j -0.3446-0.4665j -0. +0.j -0.2495+0.3378j]\n",
+ " [-0.3446+0.4665j -0. +0.j -0.2495-0.3378j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9741297218795966, -2.7571517218795965, -2.3110251618795967]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2555+0.3459j -0. +0.j -0.3386-0.4585j]\n",
+ " [-0.2555-0.3459j -0. +0.j -0.3386+0.4585j -0. +0.j ]\n",
+ " [-0. +0.j -0.3386-0.4585j -0. +0.j -0.2555+0.3459j]\n",
+ " [-0.3386+0.4585j -0. +0.j -0.2555-0.3459j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.964633331152046, -2.759155141152046, -2.299934441152046]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2614+0.3539j -0. +0.j -0.3327-0.4505j]\n",
+ " [-0.2614-0.3539j -0. +0.j -0.3327+0.4505j -0. +0.j ]\n",
+ " [-0. +0.j -0.3327-0.4505j -0. +0.j -0.2614+0.3539j]\n",
+ " [-0.3327+0.4505j -0. +0.j -0.2614-0.3539j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9563485335101807, -2.7609602635101806, -2.2892086835101804]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2674+0.362j -0. +0.j -0.3268-0.4424j]\n",
+ " [-0.2674-0.362j -0. +0.j -0.3268+0.4424j -0. +0.j ]\n",
+ " [-0. +0.j -0.3268-0.4424j -0. +0.j -0.2674+0.362j ]\n",
+ " [-0.3268+0.4424j -0. +0.j -0.2674-0.362j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9492976907480295, -2.7625385507480296, -2.2788598407480296]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2733+0.37j -0. +0.j -0.3208-0.4344j]\n",
+ " [-0.2733-0.37j -0. +0.j -0.3208+0.4344j -0. +0.j ]\n",
+ " [-0. +0.j -0.3208-0.4344j -0. +0.j -0.2733+0.37j ]\n",
+ " [-0.3208+0.4344j -0. +0.j -0.2733-0.37j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9435004951084816, -2.7638651551084816, -2.2689002851084816]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2792+0.3781j -0. +0.j -0.3149-0.4263j]\n",
+ " [-0.2792-0.3781j -0. +0.j -0.3149+0.4263j -0. +0.j ]\n",
+ " [-0. +0.j -0.3149-0.4263j -0. +0.j -0.2792+0.3781j]\n",
+ " [-0.3149+0.4263j -0. +0.j -0.2792-0.3781j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9389736129268274, -2.764919222926827, -2.2593427729268276]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2852+0.3861j -0. +0.j -0.3089-0.4183j]\n",
+ " [-0.2852-0.3861j -0. +0.j -0.3089+0.4183j -0. +0.j ]\n",
+ " [-0. +0.j -0.3089-0.4183j -0. +0.j -0.2852+0.3861j]\n",
+ " [-0.3089+0.4183j -0. +0.j -0.2852-0.3861j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9357303676587336, -2.7656841776587333, -2.2502004576587336]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2911+0.3941j -0. +0.j -0.303 -0.4102j]\n",
+ " [-0.2911-0.3941j -0. +0.j -0.303 +0.4102j -0. +0.j ]\n",
+ " [-0. +0.j -0.303 -0.4102j -0. +0.j -0.2911+0.3941j]\n",
+ " [-0.303 +0.4102j -0. +0.j -0.2911-0.3941j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.933780476214295, -2.766148016214295, -2.241486876214295]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2971+0.4022j -0. +0.j -0.2971-0.4022j]\n",
+ " [-0.2971-0.4022j -0. +0.j -0.2971+0.4022j -0. +0.j ]\n",
+ " [-0. +0.j -0.2971-0.4022j -0. +0.j -0.2971+0.4022j]\n",
+ " [-0.2971+0.4022j -0. +0.j -0.2971-0.4022j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9331298508502837, -2.7663034408502836, -2.2332159008502837]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.303 +0.4102j -0. +0.j -0.2911-0.3941j]\n",
+ " [-0.303 -0.4102j -0. +0.j -0.2911+0.3941j -0. +0.j ]\n",
+ " [-0. +0.j -0.2911-0.3941j -0. +0.j -0.303 +0.4102j]\n",
+ " [-0.2911+0.3941j -0. +0.j -0.303 -0.4102j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.933780476214297, -2.766148016214297, -2.2414868762142968]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3089+0.4183j -0. +0.j -0.2852-0.3861j]\n",
+ " [-0.3089-0.4183j -0. +0.j -0.2852+0.3861j -0. +0.j ]\n",
+ " [-0. +0.j -0.2852-0.3861j -0. +0.j -0.3089+0.4183j]\n",
+ " [-0.2852+0.3861j -0. +0.j -0.3089-0.4183j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.935730367658735, -2.765684177658735, -2.250200457658735]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3149+0.4263j -0. +0.j -0.2792-0.3781j]\n",
+ " [-0.3149-0.4263j -0. +0.j -0.2792+0.3781j -0. +0.j ]\n",
+ " [-0. +0.j -0.2792-0.3781j -0. +0.j -0.3149+0.4263j]\n",
+ " [-0.2792+0.3781j -0. +0.j -0.3149-0.4263j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.93897361292683, -2.76491922292683, -2.2593427729268303]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3208+0.4344j -0. +0.j -0.2733-0.37j ]\n",
+ " [-0.3208-0.4344j -0. +0.j -0.2733+0.37j -0. +0.j ]\n",
+ " [-0. +0.j -0.2733-0.37j -0. +0.j -0.3208+0.4344j]\n",
+ " [-0.2733+0.37j -0. +0.j -0.3208-0.4344j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9435004951084816, -2.7638651551084816, -2.2689002851084816]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3268+0.4424j -0. +0.j -0.2674-0.362j ]\n",
+ " [-0.3268-0.4424j -0. +0.j -0.2674+0.362j -0. +0.j ]\n",
+ " [-0. +0.j -0.2674-0.362j -0. +0.j -0.3268+0.4424j]\n",
+ " [-0.2674+0.362j -0. +0.j -0.3268-0.4424j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9492976907480246, -2.7625385507480247, -2.2788598407480247]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3327+0.4505j -0. +0.j -0.2614-0.3539j]\n",
+ " [-0.3327-0.4505j -0. +0.j -0.2614+0.3539j -0. +0.j ]\n",
+ " [-0. +0.j -0.2614-0.3539j -0. +0.j -0.3327+0.4505j]\n",
+ " [-0.2614+0.3539j -0. +0.j -0.3327-0.4505j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.95634853351018, -2.7609602635101798, -2.2892086835101795]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3386+0.4585j -0. +0.j -0.2555-0.3459j]\n",
+ " [-0.3386-0.4585j -0. +0.j -0.2555+0.3459j -0. +0.j ]\n",
+ " [-0. +0.j -0.2555-0.3459j -0. +0.j -0.3386+0.4585j]\n",
+ " [-0.2555+0.3459j -0. +0.j -0.3386-0.4585j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.964633331152043, -2.759155141152043, -2.2999344411520433]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3446+0.4665j -0. +0.j -0.2495-0.3378j]\n",
+ " [-0.3446-0.4665j -0. +0.j -0.2495+0.3378j -0. +0.j ]\n",
+ " [-0. +0.j -0.2495-0.3378j -0. +0.j -0.3446+0.4665j]\n",
+ " [-0.2495+0.3378j -0. +0.j -0.3446-0.4665j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9741297218795943, -2.7571517218795947, -2.311025161879594]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3505+0.4746j -0. +0.j -0.2436-0.3298j]\n",
+ " [-0.3505-0.4746j -0. +0.j -0.2436+0.3298j -0. +0.j ]\n",
+ " [-0. +0.j -0.2436-0.3298j -0. +0.j -0.3505+0.4746j]\n",
+ " [-0.2436+0.3298j -0. +0.j -0.3505-0.4746j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.984813055536658, -2.754981835536658, -2.322469335536658]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3565+0.4826j -0. +0.j -0.2376-0.3218j]\n",
+ " [-0.3565-0.4826j -0. +0.j -0.2376+0.3218j -0. +0.j ]\n",
+ " [-0. +0.j -0.2376-0.3218j -0. +0.j -0.3565+0.4826j]\n",
+ " [-0.2376+0.3218j -0. +0.j -0.3565-0.4826j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9966567854212567, -2.7526802754212567, -2.3342558454212567]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3624+0.4907j -0. +0.j -0.2317-0.3137j]\n",
+ " [-0.3624-0.4907j -0. +0.j -0.2317+0.3137j -0. +0.j ]\n",
+ " [-0. +0.j -0.2317-0.3137j -0. +0.j -0.3624+0.4907j]\n",
+ " [-0.2317+0.3137j -0. +0.j -0.3624-0.4907j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.009632857693981, -2.7502844276939804, -2.3463740076939805]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3684+0.4987j -0. +0.j -0.2258-0.3057j]\n",
+ " [-0.3684-0.4987j -0. +0.j -0.2258+0.3057j -0. +0.j ]\n",
+ " [-0. +0.j -0.2258-0.3057j -0. +0.j -0.3684+0.4987j]\n",
+ " [-0.2258+0.3057j -0. +0.j -0.3684-0.4987j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.023712087124329, -2.7478338971243286, -2.3588135371243286]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3743+0.5068j -0. +0.j -0.2198-0.2976j]\n",
+ " [-0.3743-0.5068j -0. +0.j -0.2198+0.2976j -0. +0.j ]\n",
+ " [-0. +0.j -0.2198-0.2976j -0. +0.j -0.3743+0.5068j]\n",
+ " [-0.2198+0.2976j -0. +0.j -0.3743-0.5068j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.038864510080819, -2.745370210080819, -2.3715645500808185]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3802+0.5148j -0. +0.j -0.2139-0.2896j]\n",
+ " [-0.3802-0.5148j -0. +0.j -0.2139+0.2896j -0. +0.j ]\n",
+ " [-0. +0.j -0.2139-0.2896j -0. +0.j -0.3802+0.5148j]\n",
+ " [-0.2139+0.2896j -0. +0.j -0.3802-0.5148j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.055059707981547, -2.742936497981547, -2.3846175879815474]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3862+0.5228j -0. +0.j -0.2079-0.2815j]\n",
+ " [-0.3862-0.5228j -0. +0.j -0.2079+0.2815j -0. +0.j ]\n",
+ " [-0. +0.j -0.2079-0.2815j -0. +0.j -0.3862+0.5228j]\n",
+ " [-0.2079+0.2815j -0. +0.j -0.3862-0.5228j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0722670966924985, -2.7405771966924988, -2.3979635466924982]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3921+0.5309j -0. +0.j -0.202 -0.2735j]\n",
+ " [-0.3921-0.5309j -0. +0.j -0.202 +0.2735j -0. +0.j ]\n",
+ " [-0. +0.j -0.202 -0.2735j -0. +0.j -0.3921+0.5309j]\n",
+ " [-0.202 +0.2735j -0. +0.j -0.3921-0.5309j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.090456179442052, -2.7383377994420517, -2.4115936894420518]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3981+0.5389j -0. +0.j -0.1961-0.2654j]\n",
+ " [-0.3981-0.5389j -0. +0.j -0.1961+0.2654j -0. +0.j ]\n",
+ " [-0. +0.j -0.1961-0.2654j -0. +0.j -0.3981+0.5389j]\n",
+ " [-0.1961+0.2654j -0. +0.j -0.3981-0.5389j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.1095967626142045, -2.7362646426142048, -2.4254996726142046]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.051 1.949 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.404 +0.547j -0. +0.j -0.1901-0.2574j]\n",
+ " [-0.404 -0.547j -0. +0.j -0.1901+0.2574j -0. +0.j ]\n",
+ " [-0. +0.j -0.1901-0.2574j -0. +0.j -0.404 +0.547j ]\n",
+ " [-0.1901+0.2574j -0. +0.j -0.404 -0.547j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.129659135239574, -2.7344046452395743, -2.4396734552395745]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.051 1.949 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4099+0.555j -0. +0.j -0.1842-0.2494j]\n",
+ " [-0.4099-0.555j -0. +0.j -0.1842+0.2494j -0. +0.j ]\n",
+ " [-0. +0.j -0.1842-0.2494j -0. +0.j -0.4099+0.555j ]\n",
+ " [-0.1842+0.2494j -0. +0.j -0.4099-0.555j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.150614214109851, -2.732805114109851, -2.4541073741098507]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.05 1.95 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -1.19 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4159+0.5631j -0. +0.j -0.1782-0.2413j]\n",
+ " [-0.4159-0.5631j -0. +0.j -0.1782+0.2413j -0. +0.j ]\n",
+ " [-0. +0.j -0.1782-0.2413j -0. +0.j -0.4159+0.5631j]\n",
+ " [-0.1782+0.2413j -0. +0.j -0.4159-0.5631j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.17243365721721, -2.73151352721721, -2.4687940372172106]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.05 1.95 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1912+0.2312j -0. +0.j -0.4462-0.5394j]\n",
+ " [-0.1912-0.2312j -0. +0.j -0.4462+0.5394j -0. +0.j ]\n",
+ " [-0. +0.j -0.4462-0.5394j -0. +0.j -0.1912+0.2312j]\n",
+ " [-0.4462+0.5394j -0. +0.j -0.1912-0.2312j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.181611460381994, -2.718309660381994, -2.472269760381994]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.048 1.952 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.1976+0.2389j -0. +0.j -0.4398-0.5317j]\n",
+ " [-0.1976-0.2389j -0. +0.j -0.4398+0.5317j -0. +0.j ]\n",
+ " [-0. +0.j -0.4398-0.5317j -0. +0.j -0.1976+0.2389j]\n",
+ " [-0.4398+0.5317j -0. +0.j -0.1976-0.2389j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.160360495262338, -2.7191302252623375, -2.457815935262338]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.048 1.952 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.204 +0.2466j -0. +0.j -0.4334-0.5239j]\n",
+ " [-0.204 -0.2466j -0. +0.j -0.4334+0.5239j -0. +0.j ]\n",
+ " [-0. +0.j -0.4334-0.5239j -0. +0.j -0.204 +0.2466j]\n",
+ " [-0.4334+0.5239j -0. +0.j -0.204 -0.2466j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.139977124579184, -2.7202595645791843, -2.4436202045791844]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.049 1.951 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2103+0.2543j -0. +0.j -0.4271-0.5162j]\n",
+ " [-0.2103-0.2543j -0. +0.j -0.4271+0.5162j -0. +0.j ]\n",
+ " [-0. +0.j -0.4271-0.5162j -0. +0.j -0.2103+0.2543j]\n",
+ " [-0.4271+0.5162j -0. +0.j -0.2103-0.2543j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.120486881726286, -2.7216511217262864, -2.4296894117262866]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.049 1.951 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2167+0.262j -0. +0.j -0.4207-0.5085j]\n",
+ " [-0.2167-0.262j -0. +0.j -0.4207+0.5085j -0. +0.j ]\n",
+ " [-0. +0.j -0.4207-0.5085j -0. +0.j -0.2167+0.262j ]\n",
+ " [-0.4207+0.5085j -0. +0.j -0.2167-0.262j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.101915800390648, -2.7232589703906482, -2.416030680390648]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.049 1.951 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2231+0.2697j -0. +0.j -0.4143-0.5008j]\n",
+ " [-0.2231-0.2697j -0. +0.j -0.4143+0.5008j -0. +0.j ]\n",
+ " [-0. +0.j -0.4143-0.5008j -0. +0.j -0.2231+0.2697j]\n",
+ " [-0.4143+0.5008j -0. +0.j -0.2231-0.2697j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.08429030600836, -2.72503799600836, -2.40265139600836]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2295+0.2774j -0. +0.j -0.408 -0.4931j]\n",
+ " [-0.2295-0.2774j -0. +0.j -0.408 +0.4931j -0. +0.j ]\n",
+ " [-0. +0.j -0.408 -0.4931j -0. +0.j -0.2295+0.2774j]\n",
+ " [-0.408 +0.4931j -0. +0.j -0.2295-0.2774j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.067637081904262, -2.7269441119042623, -2.3895592319042622]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2358+0.2851j -0. +0.j -0.4016-0.4854j]\n",
+ " [-0.2358-0.2851j -0. +0.j -0.4016+0.4854j -0. +0.j ]\n",
+ " [-0. +0.j -0.4016-0.4854j -0. +0.j -0.2358+0.2851j]\n",
+ " [-0.4016+0.4854j -0. +0.j -0.2358-0.2851j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.051982908581374, -2.7289344085813743, -2.376762148581374]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2422+0.2928j -0. +0.j -0.3952-0.4777j]\n",
+ " [-0.2422-0.2928j -0. +0.j -0.3952+0.4777j -0. +0.j ]\n",
+ " [-0. +0.j -0.3952-0.4777j -0. +0.j -0.2422+0.2928j]\n",
+ " [-0.3952+0.4777j -0. +0.j -0.2422-0.2928j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.037354475324367, -2.730967395324367, -2.364268425324367]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2486+0.3005j -0. +0.j -0.3888-0.47j ]\n",
+ " [-0.2486-0.3005j -0. +0.j -0.3888+0.47j -0. +0.j ]\n",
+ " [-0. +0.j -0.3888-0.47j -0. +0.j -0.2486+0.3005j]\n",
+ " [-0.3888+0.47j -0. +0.j -0.2486-0.3005j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.023778164204534, -2.7330031742045335, -2.3520866342045337]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.255 +0.3082j -0. +0.j -0.3825-0.4623j]\n",
+ " [-0.255 -0.3082j -0. +0.j -0.3825+0.4623j -0. +0.j ]\n",
+ " [-0. +0.j -0.3825-0.4623j -0. +0.j -0.255 +0.3082j]\n",
+ " [-0.3825+0.4623j -0. +0.j -0.255 -0.3082j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.01127980772081, -2.73500364772081, -2.34022571772081]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2613+0.3159j -0. +0.j -0.3761-0.4546j]\n",
+ " [-0.2613-0.3159j -0. +0.j -0.3761+0.4546j -0. +0.j ]\n",
+ " [-0. +0.j -0.3761-0.4546j -0. +0.j -0.2613+0.3159j]\n",
+ " [-0.3761+0.4546j -0. +0.j -0.2613-0.3159j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9998844226585346, -2.7369327926585347, -2.3286948926585347]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2677+0.3236j -0. +0.j -0.3697-0.4469j]\n",
+ " [-0.2677-0.3236j -0. +0.j -0.3697+0.4469j -0. +0.j ]\n",
+ " [-0. +0.j -0.3697-0.4469j -0. +0.j -0.2677+0.3236j]\n",
+ " [-0.3697+0.4469j -0. +0.j -0.2677-0.3236j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9896159242463716, -2.7387568842463716, -2.3175037642463714]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2741+0.3313j -0. +0.j -0.3633-0.4392j]\n",
+ " [-0.2741-0.3313j -0. +0.j -0.3633+0.4392j -0. +0.j ]\n",
+ " [-0. +0.j -0.3633-0.4392j -0. +0.j -0.2741+0.3313j]\n",
+ " [-0.3633+0.4392j -0. +0.j -0.2741-0.3313j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9804968262638143, -2.7404447562638143, -2.3066622662638143]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2805+0.339j -0. +0.j -0.357 -0.4315j]\n",
+ " [-0.2805-0.339j -0. +0.j -0.357 +0.4315j -0. +0.j ]\n",
+ " [-0. +0.j -0.357 -0.4315j -0. +0.j -0.2805+0.339j ]\n",
+ " [-0.357 +0.4315j -0. +0.j -0.2805-0.339j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9725479342900383, -2.741968074290038, -2.2961806842900385]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2868+0.3467j -0. +0.j -0.3506-0.4238j]\n",
+ " [-0.2868-0.3467j -0. +0.j -0.3506+0.4238j -0. +0.j ]\n",
+ " [-0. +0.j -0.3506-0.4238j -0. +0.j -0.2868+0.3467j]\n",
+ " [-0.3506+0.4238j -0. +0.j -0.2868-0.3467j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.965788040659765, -2.743301620659765, -2.2860696506597655]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2932+0.3544j -0. +0.j -0.3442-0.4161j]\n",
+ " [-0.2932-0.3544j -0. +0.j -0.3442+0.4161j -0. +0.j ]\n",
+ " [-0. +0.j -0.3442-0.4161j -0. +0.j -0.2932+0.3544j]\n",
+ " [-0.3442+0.4161j -0. +0.j -0.2932-0.3544j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.960233630760738, -2.744423520760738, -2.2763401607607383]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2996+0.3621j -0. +0.j -0.3378-0.4084j]\n",
+ " [-0.2996-0.3621j -0. +0.j -0.3378+0.4084j -0. +0.j ]\n",
+ " [-0. +0.j -0.3378-0.4084j -0. +0.j -0.2996+0.3621j]\n",
+ " [-0.3378+0.4084j -0. +0.j -0.2996-0.3621j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.95589861092809, -2.74531550092809, -2.2670035509280897]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.306 +0.3698j -0. +0.j -0.3315-0.4007j]\n",
+ " [-0.306 -0.3698j -0. +0.j -0.3315+0.4007j -0. +0.j ]\n",
+ " [-0. +0.j -0.3315-0.4007j -0. +0.j -0.306 +0.3698j]\n",
+ " [-0.3315+0.4007j -0. +0.j -0.306 -0.3698j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9527940682443257, -2.7459631082443257, -2.258071498244326]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3123+0.3776j -0. +0.j -0.3251-0.393j ]\n",
+ " [-0.3123-0.3776j -0. +0.j -0.3251+0.393j -0. +0.j ]\n",
+ " [-0. +0.j -0.3251-0.393j -0. +0.j -0.3123+0.3776j]\n",
+ " [-0.3251+0.393j -0. +0.j -0.3123-0.3776j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9509280719585935, -2.7463559019585935, -2.2495560119585933]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3187+0.3853j -0. +0.j -0.3187-0.3853j]\n",
+ " [-0.3187-0.3853j -0. +0.j -0.3187+0.3853j -0. +0.j ]\n",
+ " [-0. +0.j -0.3187-0.3853j -0. +0.j -0.3187+0.3853j]\n",
+ " [-0.3187+0.3853j -0. +0.j -0.3187-0.3853j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9503055249736976, -2.7464875349736975, -2.2414694049736976]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3251+0.393j -0. +0.j -0.3123-0.3776j]\n",
+ " [-0.3251-0.393j -0. +0.j -0.3123+0.3776j -0. +0.j ]\n",
+ " [-0. +0.j -0.3123-0.3776j -0. +0.j -0.3251+0.393j ]\n",
+ " [-0.3123+0.3776j -0. +0.j -0.3251-0.393j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9509280719585895, -2.7463559019585895, -2.24955601195859]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3315+0.4007j -0. +0.j -0.306 -0.3698j]\n",
+ " [-0.3315-0.4007j -0. +0.j -0.306 +0.3698j -0. +0.j ]\n",
+ " [-0. +0.j -0.306 -0.3698j -0. +0.j -0.3315+0.4007j]\n",
+ " [-0.306 +0.3698j -0. +0.j -0.3315-0.4007j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9527940682443212, -2.745963108244321, -2.2580714982443215]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3378+0.4084j -0. +0.j -0.2996-0.3621j]\n",
+ " [-0.3378-0.4084j -0. +0.j -0.2996+0.3621j -0. +0.j ]\n",
+ " [-0. +0.j -0.2996-0.3621j -0. +0.j -0.3378+0.4084j]\n",
+ " [-0.2996+0.3621j -0. +0.j -0.3378-0.4084j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.955898610928089, -2.745315500928089, -2.267003550928089]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3442+0.4161j -0. +0.j -0.2932-0.3544j]\n",
+ " [-0.3442-0.4161j -0. +0.j -0.2932+0.3544j -0. +0.j ]\n",
+ " [-0. +0.j -0.2932-0.3544j -0. +0.j -0.3442+0.4161j]\n",
+ " [-0.2932+0.3544j -0. +0.j -0.3442-0.4161j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.960233630760738, -2.744423520760738, -2.2763401607607383]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3506+0.4238j -0. +0.j -0.2868-0.3467j]\n",
+ " [-0.3506-0.4238j -0. +0.j -0.2868+0.3467j -0. +0.j ]\n",
+ " [-0. +0.j -0.2868-0.3467j -0. +0.j -0.3506+0.4238j]\n",
+ " [-0.2868+0.3467j -0. +0.j -0.3506-0.4238j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.965788040659764, -2.743301620659764, -2.2860696506597638]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.357 +0.4315j -0. +0.j -0.2805-0.339j ]\n",
+ " [-0.357 -0.4315j -0. +0.j -0.2805+0.339j -0. +0.j ]\n",
+ " [-0. +0.j -0.2805-0.339j -0. +0.j -0.357 +0.4315j]\n",
+ " [-0.2805+0.339j -0. +0.j -0.357 -0.4315j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.972547934290037, -2.741968074290037, -2.2961806842900367]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3633+0.4392j -0. +0.j -0.2741-0.3313j]\n",
+ " [-0.3633-0.4392j -0. +0.j -0.2741+0.3313j -0. +0.j ]\n",
+ " [-0. +0.j -0.2741-0.3313j -0. +0.j -0.3633+0.4392j]\n",
+ " [-0.2741+0.3313j -0. +0.j -0.3633-0.4392j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9804968262638165, -2.7404447562638166, -2.3066622662638165]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3697+0.4469j -0. +0.j -0.2677-0.3236j]\n",
+ " [-0.3697-0.4469j -0. +0.j -0.2677+0.3236j -0. +0.j ]\n",
+ " [-0. +0.j -0.2677-0.3236j -0. +0.j -0.3697+0.4469j]\n",
+ " [-0.2677+0.3236j -0. +0.j -0.3697-0.4469j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.989615924246367, -2.738756884246367, -2.317503764246367]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.052 1.948 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3761+0.4546j -0. +0.j -0.2613-0.3159j]\n",
+ " [-0.3761-0.4546j -0. +0.j -0.2613+0.3159j -0. +0.j ]\n",
+ " [-0. +0.j -0.2613-0.3159j -0. +0.j -0.3761+0.4546j]\n",
+ " [-0.2613+0.3159j -0. +0.j -0.3761-0.4546j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.999884422658538, -2.7369327926585383, -2.3286948926585382]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3825+0.4623j -0. +0.j -0.255 -0.3082j]\n",
+ " [-0.3825-0.4623j -0. +0.j -0.255 +0.3082j -0. +0.j ]\n",
+ " [-0. +0.j -0.255 -0.3082j -0. +0.j -0.3825+0.4623j]\n",
+ " [-0.255 +0.3082j -0. +0.j -0.3825-0.4623j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.011279807720806, -2.7350036477208057, -2.3402257177208057]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3888+0.47j -0. +0.j -0.2486-0.3005j]\n",
+ " [-0.3888-0.47j -0. +0.j -0.2486+0.3005j -0. +0.j ]\n",
+ " [-0. +0.j -0.2486-0.3005j -0. +0.j -0.3888+0.47j ]\n",
+ " [-0.2486+0.3005j -0. +0.j -0.3888-0.47j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0237781642045265, -2.7330031742045264, -2.3520866342045266]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3952+0.4777j -0. +0.j -0.2422-0.2928j]\n",
+ " [-0.3952-0.4777j -0. +0.j -0.2422+0.2928j -0. +0.j ]\n",
+ " [-0. +0.j -0.2422-0.2928j -0. +0.j -0.3952+0.4777j]\n",
+ " [-0.2422+0.2928j -0. +0.j -0.3952-0.4777j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.037354475324362, -2.730967395324362, -2.3642684253243615]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4016+0.4854j -0. +0.j -0.2358-0.2851j]\n",
+ " [-0.4016-0.4854j -0. +0.j -0.2358+0.2851j -0. +0.j ]\n",
+ " [-0. +0.j -0.2358-0.2851j -0. +0.j -0.4016+0.4854j]\n",
+ " [-0.2358+0.2851j -0. +0.j -0.4016-0.4854j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.051982908581379, -2.7289344085813787, -2.3767621485813786]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.408 +0.4931j -0. +0.j -0.2295-0.2774j]\n",
+ " [-0.408 -0.4931j -0. +0.j -0.2295+0.2774j -0. +0.j ]\n",
+ " [-0. +0.j -0.2295-0.2774j -0. +0.j -0.408 +0.4931j]\n",
+ " [-0.2295+0.2774j -0. +0.j -0.408 -0.4931j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.067637081904265, -2.726944111904265, -2.389559231904265]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4143+0.5008j -0. +0.j -0.2231-0.2697j]\n",
+ " [-0.4143-0.5008j -0. +0.j -0.2231+0.2697j -0. +0.j ]\n",
+ " [-0. +0.j -0.2231-0.2697j -0. +0.j -0.4143+0.5008j]\n",
+ " [-0.2231+0.2697j -0. +0.j -0.4143-0.5008j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.084290306008359, -2.7250379960083593, -2.402651396008359]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4207+0.5085j -0. +0.j -0.2167-0.262j ]\n",
+ " [-0.4207-0.5085j -0. +0.j -0.2167+0.262j -0. +0.j ]\n",
+ " [-0. +0.j -0.2167-0.262j -0. +0.j -0.4207+0.5085j]\n",
+ " [-0.2167+0.262j -0. +0.j -0.4207-0.5085j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.101915800390645, -2.7232589703906456, -2.4160306803906453]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.049 1.951 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4271+0.5162j -0. +0.j -0.2103-0.2543j]\n",
+ " [-0.4271-0.5162j -0. +0.j -0.2103+0.2543j -0. +0.j ]\n",
+ " [-0. +0.j -0.2103-0.2543j -0. +0.j -0.4271+0.5162j]\n",
+ " [-0.2103+0.2543j -0. +0.j -0.4271-0.5162j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.120486881726281, -2.721651121726281, -2.4296894117262813]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.049 1.951 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4334+0.5239j -0. +0.j -0.204 -0.2466j]\n",
+ " [-0.4334-0.5239j -0. +0.j -0.204 +0.2466j -0. +0.j ]\n",
+ " [-0. +0.j -0.204 -0.2466j -0. +0.j -0.4334+0.5239j]\n",
+ " [-0.204 +0.2466j -0. +0.j -0.4334-0.5239j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.139977124579189, -2.7202595645791887, -2.443620204579189]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.049 1.951 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4398+0.5317j -0. +0.j -0.1976-0.2389j]\n",
+ " [-0.4398-0.5317j -0. +0.j -0.1976+0.2389j -0. +0.j ]\n",
+ " [-0. +0.j -0.1976-0.2389j -0. +0.j -0.4398+0.5317j]\n",
+ " [-0.1976+0.2389j -0. +0.j -0.4398-0.5317j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.160360495262342, -2.719130225262342, -2.4578159352623423]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.048 1.952 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -1.1199999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4462+0.5394j -0. +0.j -0.1912-0.2312j]\n",
+ " [-0.4462-0.5394j -0. +0.j -0.1912+0.2312j -0. +0.j ]\n",
+ " [-0. +0.j -0.1912-0.2312j -0. +0.j -0.4462+0.5394j]\n",
+ " [-0.1912+0.2312j -0. +0.j -0.4462-0.5394j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.181611460381997, -2.7183096603819967, -2.4722697603819968]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.048 1.952 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2036+0.2203j -0. +0.j -0.4752-0.514j ]\n",
+ " [-0.2036-0.2203j -0. +0.j -0.4752+0.514j -0. +0.j ]\n",
+ " [-0. +0.j -0.4752-0.514j -0. +0.j -0.2036+0.2203j]\n",
+ " [-0.4752+0.514j -0. +0.j -0.2036-0.2203j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.186730564461172, -2.710350804461172, -2.474214524461172]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.046 1.954 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2104+0.2276j -0. +0.j -0.4684-0.5067j]\n",
+ " [-0.2104-0.2276j -0. +0.j -0.4684+0.5067j -0. +0.j ]\n",
+ " [-0. +0.j -0.4684-0.5067j -0. +0.j -0.2104+0.2276j]\n",
+ " [-0.4684+0.5067j -0. +0.j -0.2104-0.2276j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.165792324800766, -2.7108836748007663, -2.4598897148007666]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.047 1.953 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2172+0.235j -0. +0.j -0.4616-0.4993j]\n",
+ " [-0.2172-0.235j -0. +0.j -0.4616+0.4993j -0. +0.j ]\n",
+ " [-0. +0.j -0.4616-0.4993j -0. +0.j -0.2172+0.235j ]\n",
+ " [-0.4616+0.4993j -0. +0.j -0.2172-0.235j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.145722866444752, -2.7117274264447517, -2.4458257764447513]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.047 1.953 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.224 +0.2423j -0. +0.j -0.4548-0.492j ]\n",
+ " [-0.224 -0.2423j -0. +0.j -0.4548+0.492j -0. +0.j ]\n",
+ " [-0. +0.j -0.4548-0.492j -0. +0.j -0.224 +0.2423j]\n",
+ " [-0.4548+0.492j -0. +0.j -0.224 -0.2423j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.126546161526143, -2.712836121526143, -2.432029261526143]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.047 1.953 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2308+0.2497j -0. +0.j -0.448 -0.4847j]\n",
+ " [-0.2308-0.2497j -0. +0.j -0.448 +0.4847j -0. +0.j ]\n",
+ " [-0. +0.j -0.448 -0.4847j -0. +0.j -0.2308+0.2497j]\n",
+ " [-0.448 +0.4847j -0. +0.j -0.2308-0.2497j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.108286562520498, -2.7141646625204983, -2.4185069525204983]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.047 1.953 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2376+0.257j -0. +0.j -0.4412-0.4773j]\n",
+ " [-0.2376-0.257j -0. +0.j -0.4412+0.4773j -0. +0.j ]\n",
+ " [-0. +0.j -0.4412-0.4773j -0. +0.j -0.2376+0.257j ]\n",
+ " [-0.4412+0.4773j -0. +0.j -0.2376-0.257j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.090968698317302, -2.715668978317302, -2.4052658683173016]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.048 1.952 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2444+0.2644j -0. +0.j -0.4344-0.47j ]\n",
+ " [-0.2444-0.2644j -0. +0.j -0.4344+0.47j -0. +0.j ]\n",
+ " [-0. +0.j -0.4344-0.47j -0. +0.j -0.2444+0.2644j]\n",
+ " [-0.4344+0.47j -0. +0.j -0.2444-0.2644j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.074617348273927, -2.717306238273927, -2.392313278273927]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.048 1.952 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2512+0.2717j -0. +0.j -0.4276-0.4626j]\n",
+ " [-0.2512-0.2717j -0. +0.j -0.4276+0.4626j -0. +0.j ]\n",
+ " [-0. +0.j -0.4276-0.4626j -0. +0.j -0.2512+0.2717j]\n",
+ " [-0.4276+0.4626j -0. +0.j -0.2512-0.2717j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.059257293214333, -2.7190349832143337, -2.3796567332143335]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.048 1.952 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2579+0.279j -0. +0.j -0.4209-0.4553j]\n",
+ " [-0.2579-0.279j -0. +0.j -0.4209+0.4553j -0. +0.j ]\n",
+ " [-0. +0.j -0.4209-0.4553j -0. +0.j -0.2579+0.279j ]\n",
+ " [-0.4209+0.4553j -0. +0.j -0.2579-0.279j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.044913142972232, -2.7208153129722317, -2.367304042972232]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.048 1.952 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2647+0.2864j -0. +0.j -0.4141-0.4479j]\n",
+ " [-0.2647-0.2864j -0. +0.j -0.4141+0.4479j -0. +0.j ]\n",
+ " [-0. +0.j -0.4141-0.4479j -0. +0.j -0.2647+0.2864j]\n",
+ " [-0.4141+0.4479j -0. +0.j -0.2647-0.2864j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.031609140892554, -2.722609040892554, -2.3552632908925544]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.048 1.952 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2715+0.2937j -0. +0.j -0.4073-0.4406j]\n",
+ " [-0.2715-0.2937j -0. +0.j -0.4073+0.4406j -0. +0.j ]\n",
+ " [-0. +0.j -0.4073-0.4406j -0. +0.j -0.2715+0.2937j]\n",
+ " [-0.4073+0.4406j -0. +0.j -0.2715-0.2937j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.019368946688708, -2.724379916688708, -2.3435428566887078]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2783+0.3011j -0. +0.j -0.4005-0.4333j]\n",
+ " [-0.2783-0.3011j -0. +0.j -0.4005+0.4333j -0. +0.j ]\n",
+ " [-0. +0.j -0.4005-0.4333j -0. +0.j -0.2783+0.3011j]\n",
+ " [-0.4005+0.4333j -0. +0.j -0.2783-0.3011j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.008215400180098, -2.726093780180098, -2.332151430180098]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2851+0.3084j -0. +0.j -0.3937-0.4259j]\n",
+ " [-0.2851-0.3084j -0. +0.j -0.3937+0.4259j -0. +0.j ]\n",
+ " [-0. +0.j -0.3937-0.4259j -0. +0.j -0.2851+0.3084j]\n",
+ " [-0.3937+0.4259j -0. +0.j -0.2851-0.3084j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9981702696605526, -2.7277188296605526, -2.3210979896605526]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2919+0.3158j -0. +0.j -0.3869-0.4186j]\n",
+ " [-0.2919-0.3158j -0. +0.j -0.3869+0.4186j -0. +0.j ]\n",
+ " [-0. +0.j -0.3869-0.4186j -0. +0.j -0.2919+0.3158j]\n",
+ " [-0.3869+0.4186j -0. +0.j -0.2919-0.3158j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.98925398990773, -2.72922574990773, -2.31039183990773]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2987+0.3231j -0. +0.j -0.3801-0.4112j]\n",
+ " [-0.2987-0.3231j -0. +0.j -0.3801+0.4112j -0. +0.j ]\n",
+ " [-0. +0.j -0.3801-0.4112j -0. +0.j -0.2987+0.3231j]\n",
+ " [-0.3801+0.4112j -0. +0.j -0.2987-0.3231j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9814853960476264, -2.7305880360476262, -2.3000425960476267]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3055+0.3304j -0. +0.j -0.3733-0.4039j]\n",
+ " [-0.3055-0.3304j -0. +0.j -0.3733+0.4039j -0. +0.j ]\n",
+ " [-0. +0.j -0.3733-0.4039j -0. +0.j -0.3055+0.3304j]\n",
+ " [-0.3733+0.4039j -0. +0.j -0.3055-0.3304j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9748814605376883, -2.731782130537688, -2.2900601905376883]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3122+0.3378j -0. +0.j -0.3666-0.3965j]\n",
+ " [-0.3122-0.3378j -0. +0.j -0.3666+0.3965j -0. +0.j ]\n",
+ " [-0. +0.j -0.3666-0.3965j -0. +0.j -0.3122+0.3378j]\n",
+ " [-0.3666+0.3965j -0. +0.j -0.3122-0.3378j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9694570413158488, -2.7327876813158487, -2.2804548913158484]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.319 +0.3451j -0. +0.j -0.3598-0.3892j]\n",
+ " [-0.319 -0.3451j -0. +0.j -0.3598+0.3892j -0. +0.j ]\n",
+ " [-0. +0.j -0.3598-0.3892j -0. +0.j -0.319 +0.3451j]\n",
+ " [-0.3598+0.3892j -0. +0.j -0.319 -0.3451j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.965224649577828, -2.7335877295778284, -2.2712372795778277]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3258+0.3525j -0. +0.j -0.353 -0.3818j]\n",
+ " [-0.3258-0.3525j -0. +0.j -0.353 +0.3818j -0. +0.j ]\n",
+ " [-0. +0.j -0.353 -0.3818j -0. +0.j -0.3258+0.3525j]\n",
+ " [-0.353 +0.3818j -0. +0.j -0.3258-0.3525j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9621942456049535, -2.7341688856049533, -2.2624182556049535]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3326+0.3598j -0. +0.j -0.3462-0.3745j]\n",
+ " [-0.3326-0.3598j -0. +0.j -0.3462+0.3745j -0. +0.j ]\n",
+ " [-0. +0.j -0.3462-0.3745j -0. +0.j -0.3326+0.3598j]\n",
+ " [-0.3462+0.3745j -0. +0.j -0.3326-0.3598j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.960373070515755, -2.734521480515755, -2.2540090205157552]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3394+0.3672j -0. +0.j -0.3394-0.3672j]\n",
+ " [-0.3394-0.3672j -0. +0.j -0.3394+0.3672j -0. +0.j ]\n",
+ " [-0. +0.j -0.3394-0.3672j -0. +0.j -0.3394+0.3672j]\n",
+ " [-0.3394+0.3672j -0. +0.j -0.3394-0.3672j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9597655207460907, -2.7346396707460907, -2.2460211007460904]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3462+0.3745j -0. +0.j -0.3326-0.3598j]\n",
+ " [-0.3462-0.3745j -0. +0.j -0.3326+0.3598j -0. +0.j ]\n",
+ " [-0. +0.j -0.3326-0.3598j -0. +0.j -0.3462+0.3745j]\n",
+ " [-0.3326+0.3598j -0. +0.j -0.3462-0.3745j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.960373070515754, -2.734521480515754, -2.254009020515754]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.353 +0.3818j -0. +0.j -0.3258-0.3525j]\n",
+ " [-0.353 -0.3818j -0. +0.j -0.3258+0.3525j -0. +0.j ]\n",
+ " [-0. +0.j -0.3258-0.3525j -0. +0.j -0.353 +0.3818j]\n",
+ " [-0.3258+0.3525j -0. +0.j -0.353 -0.3818j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9621942456049535, -2.7341688856049533, -2.2624182556049535]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3598+0.3892j -0. +0.j -0.319 -0.3451j]\n",
+ " [-0.3598-0.3892j -0. +0.j -0.319 +0.3451j -0. +0.j ]\n",
+ " [-0. +0.j -0.319 -0.3451j -0. +0.j -0.3598+0.3892j]\n",
+ " [-0.319 +0.3451j -0. +0.j -0.3598-0.3892j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9652246495778263, -2.7335877295778266, -2.271237279577826]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3666+0.3965j -0. +0.j -0.3122-0.3378j]\n",
+ " [-0.3666-0.3965j -0. +0.j -0.3122+0.3378j -0. +0.j ]\n",
+ " [-0. +0.j -0.3122-0.3378j -0. +0.j -0.3666+0.3965j]\n",
+ " [-0.3122+0.3378j -0. +0.j -0.3666-0.3965j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.969457041315852, -2.732787681315852, -2.280454891315852]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3733+0.4039j -0. +0.j -0.3055-0.3304j]\n",
+ " [-0.3733-0.4039j -0. +0.j -0.3055+0.3304j -0. +0.j ]\n",
+ " [-0. +0.j -0.3055-0.3304j -0. +0.j -0.3733+0.4039j]\n",
+ " [-0.3055+0.3304j -0. +0.j -0.3733-0.4039j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9748814605376857, -2.7317821305376855, -2.2900601905376856]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3801+0.4112j -0. +0.j -0.2987-0.3231j]\n",
+ " [-0.3801-0.4112j -0. +0.j -0.2987+0.3231j -0. +0.j ]\n",
+ " [-0. +0.j -0.2987-0.3231j -0. +0.j -0.3801+0.4112j]\n",
+ " [-0.2987+0.3231j -0. +0.j -0.3801-0.4112j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9814853960476264, -2.7305880360476262, -2.3000425960476267]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3869+0.4186j -0. +0.j -0.2919-0.3158j]\n",
+ " [-0.3869-0.4186j -0. +0.j -0.2919+0.3158j -0. +0.j ]\n",
+ " [-0. +0.j -0.2919-0.3158j -0. +0.j -0.3869+0.4186j]\n",
+ " [-0.2919+0.3158j -0. +0.j -0.3869-0.4186j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.989253989907732, -2.729225749907732, -2.310391839907732]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3937+0.4259j -0. +0.j -0.2851-0.3084j]\n",
+ " [-0.3937-0.4259j -0. +0.j -0.2851+0.3084j -0. +0.j ]\n",
+ " [-0. +0.j -0.2851-0.3084j -0. +0.j -0.3937+0.4259j]\n",
+ " [-0.2851+0.3084j -0. +0.j -0.3937-0.4259j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.99817026966055, -2.72771882966055, -2.32109798966055]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4005+0.4333j -0. +0.j -0.2783-0.3011j]\n",
+ " [-0.4005-0.4333j -0. +0.j -0.2783+0.3011j -0. +0.j ]\n",
+ " [-0. +0.j -0.2783-0.3011j -0. +0.j -0.4005+0.4333j]\n",
+ " [-0.2783+0.3011j -0. +0.j -0.4005-0.4333j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.008215400180096, -2.726093780180096, -2.332151430180096]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4073+0.4406j -0. +0.j -0.2715-0.2937j]\n",
+ " [-0.4073-0.4406j -0. +0.j -0.2715+0.2937j -0. +0.j ]\n",
+ " [-0. +0.j -0.2715-0.2937j -0. +0.j -0.4073+0.4406j]\n",
+ " [-0.2715+0.2937j -0. +0.j -0.4073-0.4406j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.019368946688703, -2.7243799166887026, -2.3435428566887024]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.049 1.951 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4141+0.4479j -0. +0.j -0.2647-0.2864j]\n",
+ " [-0.4141-0.4479j -0. +0.j -0.2647+0.2864j -0. +0.j ]\n",
+ " [-0. +0.j -0.2647-0.2864j -0. +0.j -0.4141+0.4479j]\n",
+ " [-0.2647+0.2864j -0. +0.j -0.4141-0.4479j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.03160914089255, -2.7226090408925496, -2.35526329089255]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.048 1.952 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4209+0.4553j -0. +0.j -0.2579-0.279j ]\n",
+ " [-0.4209-0.4553j -0. +0.j -0.2579+0.279j -0. +0.j ]\n",
+ " [-0. +0.j -0.2579-0.279j -0. +0.j -0.4209+0.4553j]\n",
+ " [-0.2579+0.279j -0. +0.j -0.4209-0.4553j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.044913142972232, -2.7208153129722317, -2.367304042972232]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.048 1.952 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4276+0.4626j -0. +0.j -0.2512-0.2717j]\n",
+ " [-0.4276-0.4626j -0. +0.j -0.2512+0.2717j -0. +0.j ]\n",
+ " [-0. +0.j -0.2512-0.2717j -0. +0.j -0.4276+0.4626j]\n",
+ " [-0.2512+0.2717j -0. +0.j -0.4276-0.4626j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.059257293214338, -2.719034983214338, -2.379656733214338]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.048 1.952 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4344+0.47j -0. +0.j -0.2444-0.2644j]\n",
+ " [-0.4344-0.47j -0. +0.j -0.2444+0.2644j -0. +0.j ]\n",
+ " [-0. +0.j -0.2444-0.2644j -0. +0.j -0.4344+0.47j ]\n",
+ " [-0.2444+0.2644j -0. +0.j -0.4344-0.47j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.074617348273917, -2.7173062382739173, -2.3923132782739174]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.048 1.952 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4412+0.4773j -0. +0.j -0.2376-0.257j ]\n",
+ " [-0.4412-0.4773j -0. +0.j -0.2376+0.257j -0. +0.j ]\n",
+ " [-0. +0.j -0.2376-0.257j -0. +0.j -0.4412+0.4773j]\n",
+ " [-0.2376+0.257j -0. +0.j -0.4412-0.4773j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.090968698317298, -2.7156689783172983, -2.405265868317298]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.048 1.952 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.448 +0.4847j -0. +0.j -0.2308-0.2497j]\n",
+ " [-0.448 -0.4847j -0. +0.j -0.2308+0.2497j -0. +0.j ]\n",
+ " [-0. +0.j -0.2308-0.2497j -0. +0.j -0.448 +0.4847j]\n",
+ " [-0.2308+0.2497j -0. +0.j -0.448 -0.4847j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.108286562520504, -2.7141646625205036, -2.4185069525205036]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.047 1.953 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4548+0.492j -0. +0.j -0.224 -0.2423j]\n",
+ " [-0.4548-0.492j -0. +0.j -0.224 +0.2423j -0. +0.j ]\n",
+ " [-0. +0.j -0.224 -0.2423j -0. +0.j -0.4548+0.492j ]\n",
+ " [-0.224 +0.2423j -0. +0.j -0.4548-0.492j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.126546161526139, -2.7128361215261396, -2.4320292615261394]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.047 1.953 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4616+0.4993j -0. +0.j -0.2172-0.235j ]\n",
+ " [-0.4616-0.4993j -0. +0.j -0.2172+0.235j -0. +0.j ]\n",
+ " [-0. +0.j -0.2172-0.235j -0. +0.j -0.4616+0.4993j]\n",
+ " [-0.2172+0.235j -0. +0.j -0.4616-0.4993j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.145722866444762, -2.7117274264447624, -2.445825776444762]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.047 1.953 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4684+0.5067j -0. +0.j -0.2104-0.2276j]\n",
+ " [-0.4684-0.5067j -0. +0.j -0.2104+0.2276j -0. +0.j ]\n",
+ " [-0. +0.j -0.2104-0.2276j -0. +0.j -0.4684+0.5067j]\n",
+ " [-0.2104+0.2276j -0. +0.j -0.4684-0.5067j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.165792324800767, -2.710883674800767, -2.4598897148007675]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.047 1.953 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -1.0499999999999998 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4752+0.514j -0. +0.j -0.2036-0.2203j]\n",
+ " [-0.4752-0.514j -0. +0.j -0.2036+0.2203j -0. +0.j ]\n",
+ " [-0. +0.j -0.2036-0.2203j -0. +0.j -0.4752+0.514j ]\n",
+ " [-0.2036+0.2203j -0. +0.j -0.4752-0.514j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.1867305644611745, -2.7103508044611746, -2.474214524461175]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.046 1.954 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2154+0.2088j -0. +0.j -0.5027-0.4871j]\n",
+ " [-0.2154-0.2088j -0. +0.j -0.5027+0.4871j -0. +0.j ]\n",
+ " [-0. +0.j -0.5027-0.4871j -0. +0.j -0.2154+0.2088j]\n",
+ " [-0.5027+0.4871j -0. +0.j -0.2154-0.2088j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.187640224668977, -2.708887694668977, -2.474560554668977]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.046 1.954 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2226+0.2157j -0. +0.j -0.4955-0.4802j]\n",
+ " [-0.2226-0.2157j -0. +0.j -0.4955+0.4802j -0. +0.j ]\n",
+ " [-0. +0.j -0.4955-0.4802j -0. +0.j -0.2226+0.2157j]\n",
+ " [-0.4955+0.4802j -0. +0.j -0.2226-0.2157j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.166757235129701, -2.7093673251297012, -2.460258615129701]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.046 1.954 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2298+0.2227j -0. +0.j -0.4883-0.4732j]\n",
+ " [-0.2298-0.2227j -0. +0.j -0.4883+0.4732j -0. +0.j ]\n",
+ " [-0. +0.j -0.4883-0.4732j -0. +0.j -0.2298+0.2227j]\n",
+ " [-0.4883+0.4732j -0. +0.j -0.2298-0.2227j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.146743193540193, -2.7101583535401925, -2.446218023540193]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.046 1.954 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.237 +0.2297j -0. +0.j -0.4811-0.4663j]\n",
+ " [-0.237 -0.2297j -0. +0.j -0.4811+0.4663j -0. +0.j ]\n",
+ " [-0. +0.j -0.4811-0.4663j -0. +0.j -0.237 +0.2297j]\n",
+ " [-0.4811+0.4663j -0. +0.j -0.237 -0.2297j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.1276217952326295, -2.7112149452326295, -2.4324452752326295]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2442+0.2366j -0. +0.j -0.474 -0.4593j]\n",
+ " [-0.2442-0.2366j -0. +0.j -0.474 +0.4593j -0. +0.j ]\n",
+ " [-0. +0.j -0.474 -0.4593j -0. +0.j -0.2442+0.2366j]\n",
+ " [-0.474 +0.4593j -0. +0.j -0.2442-0.2366j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.109417095618126, -2.7124921456181266, -2.4189470956181265]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2513+0.2436j -0. +0.j -0.4668-0.4523j]\n",
+ " [-0.2513-0.2436j -0. +0.j -0.4668+0.4523j -0. +0.j ]\n",
+ " [-0. +0.j -0.4668-0.4523j -0. +0.j -0.2513+0.2436j]\n",
+ " [-0.4668+0.4523j -0. +0.j -0.2513-0.2436j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.092153407200999, -2.7139460972009988, -2.405730437200999]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2585+0.2505j -0. +0.j -0.4596-0.4454j]\n",
+ " [-0.2585-0.2505j -0. +0.j -0.4596+0.4454j -0. +0.j ]\n",
+ " [-0. +0.j -0.4596-0.4454j -0. +0.j -0.2585+0.2505j]\n",
+ " [-0.4596+0.4454j -0. +0.j -0.2585-0.2505j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.075855175141597, -2.715534175141597, -2.392802505141597]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2657+0.2575j -0. +0.j -0.4524-0.4384j]\n",
+ " [-0.2657-0.2575j -0. +0.j -0.4524+0.4384j -0. +0.j ]\n",
+ " [-0. +0.j -0.4524-0.4384j -0. +0.j -0.2657+0.2575j]\n",
+ " [-0.4524+0.4384j -0. +0.j -0.2657-0.2575j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0605468304071035, -2.7172151804071034, -2.3801707704071036]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2729+0.2644j -0. +0.j -0.4452-0.4315j]\n",
+ " [-0.2729-0.2644j -0. +0.j -0.4452+0.4315j -0. +0.j ]\n",
+ " [-0. +0.j -0.4452-0.4315j -0. +0.j -0.2729+0.2644j]\n",
+ " [-0.4452+0.4315j -0. +0.j -0.2729-0.2644j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.046252620176218, -2.718949490176218, -2.367842960176218]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2801+0.2714j -0. +0.j -0.4381-0.4245j]\n",
+ " [-0.2801-0.2714j -0. +0.j -0.4381+0.4245j -0. +0.j ]\n",
+ " [-0. +0.j -0.4381-0.4245j -0. +0.j -0.2801+0.2714j]\n",
+ " [-0.4381+0.4245j -0. +0.j -0.2801-0.2714j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.032996415958237, -2.7206992259582377, -2.3558270659582377]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2873+0.2784j -0. +0.j -0.4309-0.4175j]\n",
+ " [-0.2873-0.2784j -0. +0.j -0.4309+0.4175j -0. +0.j ]\n",
+ " [-0. +0.j -0.4309-0.4175j -0. +0.j -0.2873+0.2784j]\n",
+ " [-0.4309+0.4175j -0. +0.j -0.2873-0.2784j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.020801500842392, -2.722428460842392, -2.3441313808423923]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2944+0.2853j -0. +0.j -0.4237-0.4106j]\n",
+ " [-0.2944-0.2853j -0. +0.j -0.4237+0.4106j -0. +0.j ]\n",
+ " [-0. +0.j -0.4237-0.4106j -0. +0.j -0.2944+0.2853j]\n",
+ " [-0.4237+0.4106j -0. +0.j -0.2944-0.2853j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.009690338383692, -2.7241033483836916, -2.3327644883836918]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3016+0.2923j -0. +0.j -0.4165-0.4036j]\n",
+ " [-0.3016-0.2923j -0. +0.j -0.4165+0.4036j -0. +0.j ]\n",
+ " [-0. +0.j -0.4165-0.4036j -0. +0.j -0.3016+0.2923j]\n",
+ " [-0.4165+0.4036j -0. +0.j -0.3016-0.2923j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9996843268131252, -2.7256924168131254, -2.3217352668131253]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3088+0.2992j -0. +0.j -0.4093-0.3967j]\n",
+ " [-0.3088-0.2992j -0. +0.j -0.4093+0.3967j -0. +0.j ]\n",
+ " [-0. +0.j -0.4093-0.3967j -0. +0.j -0.3088+0.2992j]\n",
+ " [-0.4093+0.3967j -0. +0.j -0.3088-0.2992j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.990803543468717, -2.7271666934687167, -2.311052903468717]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.316 +0.3062j -0. +0.j -0.4022-0.3897j]\n",
+ " [-0.316 -0.3062j -0. +0.j -0.4022+0.3897j -0. +0.j ]\n",
+ " [-0. +0.j -0.4022-0.3897j -0. +0.j -0.316 +0.3062j]\n",
+ " [-0.4022+0.3897j -0. +0.j -0.316 -0.3062j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9830664854954945, -2.7284999454954946, -2.3007268954954947]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3232+0.3132j -0. +0.j -0.395 -0.3828j]\n",
+ " [-0.3232-0.3132j -0. +0.j -0.395 +0.3828j -0. +0.j ]\n",
+ " [-0. +0.j -0.395 -0.3828j -0. +0.j -0.3232+0.3132j]\n",
+ " [-0.395 +0.3828j -0. +0.j -0.3232-0.3132j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9764898138604097, -2.7296689338604097, -2.2907670638604096]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3303+0.3201j -0. +0.j -0.3878-0.3758j]\n",
+ " [-0.3303-0.3201j -0. +0.j -0.3878+0.3758j -0. +0.j ]\n",
+ " [-0. +0.j -0.3878-0.3758j -0. +0.j -0.3303+0.3201j]\n",
+ " [-0.3878+0.3758j -0. +0.j -0.3303-0.3201j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9710881084687997, -2.7306535684687994, -2.2811835384687997]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3375+0.3271j -0. +0.j -0.3806-0.3688j]\n",
+ " [-0.3375-0.3271j -0. +0.j -0.3806+0.3688j -0. +0.j ]\n",
+ " [-0. +0.j -0.3806-0.3688j -0. +0.j -0.3375+0.3271j]\n",
+ " [-0.3806+0.3688j -0. +0.j -0.3375-0.3271j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.966873642553148, -2.731437092553148, -2.271986762553148]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3447+0.334j -0. +0.j -0.3734-0.3619j]\n",
+ " [-0.3447-0.334j -0. +0.j -0.3734+0.3619j -0. +0.j ]\n",
+ " [-0. +0.j -0.3734-0.3619j -0. +0.j -0.3447+0.334j ]\n",
+ " [-0.3734+0.3619j -0. +0.j -0.3447-0.334j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9638561844522027, -2.7320063244522026, -2.263187524452203]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3519+0.341j -0. +0.j -0.3662-0.3549j]\n",
+ " [-0.3519-0.341j -0. +0.j -0.3662+0.3549j -0. +0.j ]\n",
+ " [-0. +0.j -0.3662-0.3549j -0. +0.j -0.3519+0.341j ]\n",
+ " [-0.3662+0.3549j -0. +0.j -0.3519-0.341j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9620428343589262, -2.7323517043589263, -2.2547968743589264]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3591+0.348j -0. +0.j -0.3591-0.348j]\n",
+ " [-0.3591-0.348j -0. +0.j -0.3591+0.348j -0. +0.j ]\n",
+ " [-0. +0.j -0.3591-0.348j -0. +0.j -0.3591+0.348j]\n",
+ " [-0.3591+0.348j -0. +0.j -0.3591-0.348j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.96143790258009, -2.73246747258009, -2.24682619258009]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3662+0.3549j -0. +0.j -0.3519-0.341j ]\n",
+ " [-0.3662-0.3549j -0. +0.j -0.3519+0.341j -0. +0.j ]\n",
+ " [-0. +0.j -0.3519-0.341j -0. +0.j -0.3662+0.3549j]\n",
+ " [-0.3519+0.341j -0. +0.j -0.3662-0.3549j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9620428343589262, -2.7323517043589263, -2.2547968743589264]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3734+0.3619j -0. +0.j -0.3447-0.334j ]\n",
+ " [-0.3734-0.3619j -0. +0.j -0.3447+0.334j -0. +0.j ]\n",
+ " [-0. +0.j -0.3447-0.334j -0. +0.j -0.3734+0.3619j]\n",
+ " [-0.3447+0.334j -0. +0.j -0.3734-0.3619j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9638561844522, -2.7320063244522, -2.2631875244522]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3806+0.3688j -0. +0.j -0.3375-0.3271j]\n",
+ " [-0.3806-0.3688j -0. +0.j -0.3375+0.3271j -0. +0.j ]\n",
+ " [-0. +0.j -0.3375-0.3271j -0. +0.j -0.3806+0.3688j]\n",
+ " [-0.3375+0.3271j -0. +0.j -0.3806-0.3688j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9668736425531455, -2.7314370925531453, -2.271986762553145]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3878+0.3758j -0. +0.j -0.3303-0.3201j]\n",
+ " [-0.3878-0.3758j -0. +0.j -0.3303+0.3201j -0. +0.j ]\n",
+ " [-0. +0.j -0.3303-0.3201j -0. +0.j -0.3878+0.3758j]\n",
+ " [-0.3303+0.3201j -0. +0.j -0.3878-0.3758j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9710881084688037, -2.730653568468804, -2.2811835384688037]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.395 +0.3828j -0. +0.j -0.3232-0.3132j]\n",
+ " [-0.395 -0.3828j -0. +0.j -0.3232+0.3132j -0. +0.j ]\n",
+ " [-0. +0.j -0.3232-0.3132j -0. +0.j -0.395 +0.3828j]\n",
+ " [-0.3232+0.3132j -0. +0.j -0.395 -0.3828j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.976489813860406, -2.729668933860406, -2.290767063860406]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4022+0.3897j -0. +0.j -0.316 -0.3062j]\n",
+ " [-0.4022-0.3897j -0. +0.j -0.316 +0.3062j -0. +0.j ]\n",
+ " [-0. +0.j -0.316 -0.3062j -0. +0.j -0.4022+0.3897j]\n",
+ " [-0.316 +0.3062j -0. +0.j -0.4022-0.3897j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9830664854954945, -2.7284999454954946, -2.3007268954954947]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4093+0.3967j -0. +0.j -0.3088-0.2992j]\n",
+ " [-0.4093-0.3967j -0. +0.j -0.3088+0.2992j -0. +0.j ]\n",
+ " [-0. +0.j -0.3088-0.2992j -0. +0.j -0.4093+0.3967j]\n",
+ " [-0.3088+0.2992j -0. +0.j -0.4093-0.3967j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9908035434687172, -2.7271666934687175, -2.3110529034687173]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4165+0.4036j -0. +0.j -0.3016-0.2923j]\n",
+ " [-0.4165-0.4036j -0. +0.j -0.3016+0.2923j -0. +0.j ]\n",
+ " [-0. +0.j -0.3016-0.2923j -0. +0.j -0.4165+0.4036j]\n",
+ " [-0.3016+0.2923j -0. +0.j -0.4165-0.4036j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.999684326813122, -2.7256924168131222, -2.321735266813122]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4237+0.4106j -0. +0.j -0.2944-0.2853j]\n",
+ " [-0.4237-0.4106j -0. +0.j -0.2944+0.2853j -0. +0.j ]\n",
+ " [-0. +0.j -0.2944-0.2853j -0. +0.j -0.4237+0.4106j]\n",
+ " [-0.2944+0.2853j -0. +0.j -0.4237-0.4106j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.009690338383691, -2.7241033483836907, -2.332764488383691]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4309+0.4175j -0. +0.j -0.2873-0.2784j]\n",
+ " [-0.4309-0.4175j -0. +0.j -0.2873+0.2784j -0. +0.j ]\n",
+ " [-0. +0.j -0.2873-0.2784j -0. +0.j -0.4309+0.4175j]\n",
+ " [-0.2873+0.2784j -0. +0.j -0.4309-0.4175j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.020801500842387, -2.7224284608423868, -2.344131380842387]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4381+0.4245j -0. +0.j -0.2801-0.2714j]\n",
+ " [-0.4381-0.4245j -0. +0.j -0.2801+0.2714j -0. +0.j ]\n",
+ " [-0. +0.j -0.2801-0.2714j -0. +0.j -0.4381+0.4245j]\n",
+ " [-0.2801+0.2714j -0. +0.j -0.4381-0.4245j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.032996415958228, -2.720699225958228, -2.355827065958228]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.047 0.048 1.952 1.953]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4452+0.4315j -0. +0.j -0.2729-0.2644j]\n",
+ " [-0.4452-0.4315j -0. +0.j -0.2729+0.2644j -0. +0.j ]\n",
+ " [-0. +0.j -0.2729-0.2644j -0. +0.j -0.4452+0.4315j]\n",
+ " [-0.2729+0.2644j -0. +0.j -0.4452-0.4315j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.04625262017621, -2.71894949017621, -2.36784296017621]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4524+0.4384j -0. +0.j -0.2657-0.2575j]\n",
+ " [-0.4524-0.4384j -0. +0.j -0.2657+0.2575j -0. +0.j ]\n",
+ " [-0. +0.j -0.2657-0.2575j -0. +0.j -0.4524+0.4384j]\n",
+ " [-0.2657+0.2575j -0. +0.j -0.4524-0.4384j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.060546830407102, -2.7172151804071016, -2.380170770407102]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4596+0.4454j -0. +0.j -0.2585-0.2505j]\n",
+ " [-0.4596-0.4454j -0. +0.j -0.2585+0.2505j -0. +0.j ]\n",
+ " [-0. +0.j -0.2585-0.2505j -0. +0.j -0.4596+0.4454j]\n",
+ " [-0.2585+0.2505j -0. +0.j -0.4596-0.4454j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.075855175141597, -2.715534175141597, -2.392802505141597]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4668+0.4523j -0. +0.j -0.2513-0.2436j]\n",
+ " [-0.4668-0.4523j -0. +0.j -0.2513+0.2436j -0. +0.j ]\n",
+ " [-0. +0.j -0.2513-0.2436j -0. +0.j -0.4668+0.4523j]\n",
+ " [-0.2513+0.2436j -0. +0.j -0.4668-0.4523j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.092153407200997, -2.713946097200997, -2.4057304372009973]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.474 +0.4593j -0. +0.j -0.2442-0.2366j]\n",
+ " [-0.474 -0.4593j -0. +0.j -0.2442+0.2366j -0. +0.j ]\n",
+ " [-0. +0.j -0.2442-0.2366j -0. +0.j -0.474 +0.4593j]\n",
+ " [-0.2442+0.2366j -0. +0.j -0.474 -0.4593j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.109417095618122, -2.712492145618122, -2.418947095618122]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4811+0.4663j -0. +0.j -0.237 -0.2297j]\n",
+ " [-0.4811-0.4663j -0. +0.j -0.237 +0.2297j -0. +0.j ]\n",
+ " [-0. +0.j -0.237 -0.2297j -0. +0.j -0.4811+0.4663j]\n",
+ " [-0.237 +0.2297j -0. +0.j -0.4811-0.4663j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.127621795232625, -2.711214945232625, -2.432445275232625]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.047 1.953 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4883+0.4732j -0. +0.j -0.2298-0.2227j]\n",
+ " [-0.4883-0.4732j -0. +0.j -0.2298+0.2227j -0. +0.j ]\n",
+ " [-0. +0.j -0.2298-0.2227j -0. +0.j -0.4883+0.4732j]\n",
+ " [-0.2298+0.2227j -0. +0.j -0.4883-0.4732j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.14674319354018, -2.71015835354018, -2.4462180235401805]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.046 1.954 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4955+0.4802j -0. +0.j -0.2226-0.2157j]\n",
+ " [-0.4955-0.4802j -0. +0.j -0.2226+0.2157j -0. +0.j ]\n",
+ " [-0. +0.j -0.2226-0.2157j -0. +0.j -0.4955+0.4802j]\n",
+ " [-0.2226+0.2157j -0. +0.j -0.4955-0.4802j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.166757235129705, -2.709367325129705, -2.4602586151297046]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.046 1.954 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -0.98 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5027+0.4871j -0. +0.j -0.2154-0.2088j]\n",
+ " [-0.5027-0.4871j -0. +0.j -0.2154+0.2088j -0. +0.j ]\n",
+ " [-0. +0.j -0.2154-0.2088j -0. +0.j -0.5027+0.4871j]\n",
+ " [-0.2154+0.2088j -0. +0.j -0.5027-0.4871j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.187640224668973, -2.7088876946689733, -2.4745605546689733]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.046 1.954 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2266+0.1966j -0. +0.j -0.5287-0.4588j]\n",
+ " [-0.2266-0.1966j -0. +0.j -0.5287+0.4588j -0. +0.j ]\n",
+ " [-0. +0.j -0.5287-0.4588j -0. +0.j -0.2266+0.1966j]\n",
+ " [-0.5287+0.4588j -0. +0.j -0.2266-0.1966j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.184314016366227, -2.7141648063662274, -2.473295926366227]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.047 1.953 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2341+0.2032j -0. +0.j -0.5211-0.4522j]\n",
+ " [-0.2341-0.2032j -0. +0.j -0.5211+0.4522j -0. +0.j ]\n",
+ " [-0. +0.j -0.5211-0.4522j -0. +0.j -0.2341+0.2032j]\n",
+ " [-0.5211+0.4522j -0. +0.j -0.2341-0.2032j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.163228533620567, -2.7148359236205675, -2.4589102936205673]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.047 1.953 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2417+0.2097j -0. +0.j -0.5136-0.4457j]\n",
+ " [-0.2417-0.2097j -0. +0.j -0.5136+0.4457j -0. +0.j ]\n",
+ " [-0. +0.j -0.5136-0.4457j -0. +0.j -0.2417+0.2097j]\n",
+ " [-0.5136+0.4457j -0. +0.j -0.2417-0.2097j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.143011325069775, -2.715816785069775, -2.444784235069775]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.048 1.952 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2492+0.2163j -0. +0.j -0.506 -0.4391j]\n",
+ " [-0.2492-0.2163j -0. +0.j -0.506 +0.4391j -0. +0.j ]\n",
+ " [-0. +0.j -0.506 -0.4391j -0. +0.j -0.2492+0.2163j]\n",
+ " [-0.506 +0.4391j -0. +0.j -0.2492-0.2163j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.123687099166429, -2.717061139166429, -2.430924439166429]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.048 1.952 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2568+0.2228j -0. +0.j -0.4985-0.4326j]\n",
+ " [-0.2568-0.2228j -0. +0.j -0.4985+0.4326j -0. +0.j ]\n",
+ " [-0. +0.j -0.4985-0.4326j -0. +0.j -0.2568+0.2228j]\n",
+ " [-0.4985+0.4326j -0. +0.j -0.2568-0.2228j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.1052810000701765, -2.7185234900701767, -2.4173378600701767]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.048 1.952 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2643+0.2294j -0. +0.j -0.4909-0.426j ]\n",
+ " [-0.2643-0.2294j -0. +0.j -0.4909+0.426j -0. +0.j ]\n",
+ " [-0. +0.j -0.4909-0.426j -0. +0.j -0.2643+0.2294j]\n",
+ " [-0.4909+0.426j -0. +0.j -0.2643-0.2294j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.087818501389303, -2.720159271389303, -2.404031691389303]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.049 1.951 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2719+0.2359j -0. +0.j -0.4834-0.4195j]\n",
+ " [-0.2719-0.2359j -0. +0.j -0.4834+0.4195j -0. +0.j ]\n",
+ " [-0. +0.j -0.4834-0.4195j -0. +0.j -0.2719+0.2359j]\n",
+ " [-0.4834+0.4195j -0. +0.j -0.2719-0.2359j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.071325276371757, -2.7219250663717576, -2.3910133863717573]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.049 1.951 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2795+0.2425j -0. +0.j -0.4758-0.4129j]\n",
+ " [-0.2795-0.2425j -0. +0.j -0.4758+0.4129j -0. +0.j ]\n",
+ " [-0. +0.j -0.4758-0.4129j -0. +0.j -0.2795+0.2425j]\n",
+ " [-0.4758+0.4129j -0. +0.j -0.2795-0.2425j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.055827043286099, -2.723778723286099, -2.378290693286099]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.049 1.951 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.287 +0.2491j -0. +0.j -0.4683-0.4063j]\n",
+ " [-0.287 -0.2491j -0. +0.j -0.4683+0.4063j -0. +0.j ]\n",
+ " [-0. +0.j -0.4683-0.4063j -0. +0.j -0.287 +0.2491j]\n",
+ " [-0.4683+0.4063j -0. +0.j -0.287 -0.2491j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.041349385400587, -2.7256796054005874, -2.3658716454005875]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2946+0.2556j -0. +0.j -0.4607-0.3998j]\n",
+ " [-0.2946-0.2556j -0. +0.j -0.4607+0.3998j -0. +0.j ]\n",
+ " [-0. +0.j -0.4607-0.3998j -0. +0.j -0.2946+0.2556j]\n",
+ " [-0.4607+0.3998j -0. +0.j -0.2946-0.2556j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.027917545834279, -2.727588705834279, -2.3537645558342786]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3021+0.2622j -0. +0.j -0.4532-0.3932j]\n",
+ " [-0.3021-0.2622j -0. +0.j -0.4532+0.3932j -0. +0.j ]\n",
+ " [-0. +0.j -0.4532-0.3932j -0. +0.j -0.3021+0.2622j]\n",
+ " [-0.4532+0.3932j -0. +0.j -0.3021-0.2622j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.015556198613583, -2.7294689286135827, -2.3419780586135825]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3097+0.2687j -0. +0.j -0.4456-0.3867j]\n",
+ " [-0.3097-0.2687j -0. +0.j -0.4456+0.3867j -0. +0.j ]\n",
+ " [-0. +0.j -0.4456-0.3867j -0. +0.j -0.3097+0.2687j]\n",
+ " [-0.4456+0.3867j -0. +0.j -0.3097-0.2687j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.004289198495964, -2.7312852284959637, -2.3305211084959634]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3172+0.2753j -0. +0.j -0.4381-0.3801j]\n",
+ " [-0.3172-0.2753j -0. +0.j -0.4381+0.3801j -0. +0.j ]\n",
+ " [-0. +0.j -0.4381-0.3801j -0. +0.j -0.3172+0.2753j]\n",
+ " [-0.4381+0.3801j -0. +0.j -0.3172-0.2753j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9941393134729823, -2.7330049234729823, -2.3194029734729824]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3248+0.2818j -0. +0.j -0.4305-0.3736j]\n",
+ " [-0.3248-0.2818j -0. +0.j -0.4305+0.3736j -0. +0.j ]\n",
+ " [-0. +0.j -0.4305-0.3736j -0. +0.j -0.3248+0.2818j]\n",
+ " [-0.4305+0.3736j -0. +0.j -0.3248-0.2818j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9851279452651758, -2.7345978252651757, -2.3086332552651756]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3323+0.2884j -0. +0.j -0.423 -0.367j ]\n",
+ " [-0.3323-0.2884j -0. +0.j -0.423 +0.367j -0. +0.j ]\n",
+ " [-0. +0.j -0.423 -0.367j -0. +0.j -0.3323+0.2884j]\n",
+ " [-0.423 +0.367j -0. +0.j -0.3323-0.2884j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9772748444756036, -2.7360365744756034, -2.298221864475604]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3399+0.2949j -0. +0.j -0.4154-0.3605j]\n",
+ " [-0.3399-0.2949j -0. +0.j -0.4154+0.3605j -0. +0.j ]\n",
+ " [-0. +0.j -0.4154-0.3605j -0. +0.j -0.3399+0.2949j]\n",
+ " [-0.4154+0.3605j -0. +0.j -0.3399-0.2949j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9705978282632084, -2.7372968482632083, -2.2881790882632087]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3474+0.3015j -0. +0.j -0.4079-0.3539j]\n",
+ " [-0.3474-0.3015j -0. +0.j -0.4079+0.3539j -0. +0.j ]\n",
+ " [-0. +0.j -0.4079-0.3539j -0. +0.j -0.3474+0.3015j]\n",
+ " [-0.4079+0.3539j -0. +0.j -0.3474-0.3015j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.965112509306844, -2.738357589306844, -2.278515519306844]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.355 +0.308j -0. +0.j -0.4003-0.3474j]\n",
+ " [-0.355 -0.308j -0. +0.j -0.4003+0.3474j -0. +0.j ]\n",
+ " [-0. +0.j -0.4003-0.3474j -0. +0.j -0.355 +0.308j ]\n",
+ " [-0.4003+0.3474j -0. +0.j -0.355 -0.308j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.960832045335567, -2.7392012353355675, -2.269242095335567]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3625+0.3146j -0. +0.j -0.3927-0.3408j]\n",
+ " [-0.3625-0.3146j -0. +0.j -0.3927+0.3408j -0. +0.j ]\n",
+ " [-0. +0.j -0.3927-0.3408j -0. +0.j -0.3625+0.3146j]\n",
+ " [-0.3927+0.3408j -0. +0.j -0.3625-0.3146j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.95776691849996, -2.73981389849996, -2.2603700784999603]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3701+0.3211j -0. +0.j -0.3852-0.3343j]\n",
+ " [-0.3701-0.3211j -0. +0.j -0.3852+0.3343j -0. +0.j ]\n",
+ " [-0. +0.j -0.3852-0.3343j -0. +0.j -0.3701+0.3211j]\n",
+ " [-0.3852+0.3343j -0. +0.j -0.3701-0.3211j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9559247532864954, -2.740185553286495, -2.2519110532864954]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3776+0.3277j -0. +0.j -0.3776-0.3277j]\n",
+ " [-0.3776-0.3277j -0. +0.j -0.3776+0.3277j -0. +0.j ]\n",
+ " [-0. +0.j -0.3776-0.3277j -0. +0.j -0.3776+0.3277j]\n",
+ " [-0.3776+0.3277j -0. +0.j -0.3776-0.3277j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9553101805187563, -2.740310110518756, -2.243876900518756]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3852+0.3343j -0. +0.j -0.3701-0.3211j]\n",
+ " [-0.3852-0.3343j -0. +0.j -0.3701+0.3211j -0. +0.j ]\n",
+ " [-0. +0.j -0.3701-0.3211j -0. +0.j -0.3852+0.3343j]\n",
+ " [-0.3701+0.3211j -0. +0.j -0.3852-0.3343j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9559247532864976, -2.740185553286498, -2.2519110532864977]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3927+0.3408j -0. +0.j -0.3625-0.3146j]\n",
+ " [-0.3927-0.3408j -0. +0.j -0.3625+0.3146j -0. +0.j ]\n",
+ " [-0. +0.j -0.3625-0.3146j -0. +0.j -0.3927+0.3408j]\n",
+ " [-0.3625+0.3146j -0. +0.j -0.3927-0.3408j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9577669184999653, -2.7398138984999654, -2.2603700784999656]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4003+0.3474j -0. +0.j -0.355 -0.308j ]\n",
+ " [-0.4003-0.3474j -0. +0.j -0.355 +0.308j -0. +0.j ]\n",
+ " [-0. +0.j -0.355 -0.308j -0. +0.j -0.4003+0.3474j]\n",
+ " [-0.355 +0.308j -0. +0.j -0.4003-0.3474j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9608320453355708, -2.739201235335571, -2.2692420953355708]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4079+0.3539j -0. +0.j -0.3474-0.3015j]\n",
+ " [-0.4079-0.3539j -0. +0.j -0.3474+0.3015j -0. +0.j ]\n",
+ " [-0. +0.j -0.3474-0.3015j -0. +0.j -0.4079+0.3539j]\n",
+ " [-0.3474+0.3015j -0. +0.j -0.4079-0.3539j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.965112509306836, -2.738357589306836, -2.278515519306836]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4154+0.3605j -0. +0.j -0.3399-0.2949j]\n",
+ " [-0.4154-0.3605j -0. +0.j -0.3399+0.2949j -0. +0.j ]\n",
+ " [-0. +0.j -0.3399-0.2949j -0. +0.j -0.4154+0.3605j]\n",
+ " [-0.3399+0.2949j -0. +0.j -0.4154-0.3605j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9705978282632093, -2.737296848263209, -2.2881790882632096]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.423 +0.367j -0. +0.j -0.3323-0.2884j]\n",
+ " [-0.423 -0.367j -0. +0.j -0.3323+0.2884j -0. +0.j ]\n",
+ " [-0. +0.j -0.3323-0.2884j -0. +0.j -0.423 +0.367j ]\n",
+ " [-0.3323+0.2884j -0. +0.j -0.423 -0.367j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9772748444755996, -2.7360365744756, -2.2982218644755994]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.051 1.949 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4305+0.3736j -0. +0.j -0.3248-0.2818j]\n",
+ " [-0.4305-0.3736j -0. +0.j -0.3248+0.2818j -0. +0.j ]\n",
+ " [-0. +0.j -0.3248-0.2818j -0. +0.j -0.4305+0.3736j]\n",
+ " [-0.3248+0.2818j -0. +0.j -0.4305-0.3736j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9851279452651744, -2.7345978252651744, -2.3086332552651747]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4381+0.3801j -0. +0.j -0.3172-0.2753j]\n",
+ " [-0.4381-0.3801j -0. +0.j -0.3172+0.2753j -0. +0.j ]\n",
+ " [-0. +0.j -0.3172-0.2753j -0. +0.j -0.4381+0.3801j]\n",
+ " [-0.3172+0.2753j -0. +0.j -0.4381-0.3801j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.994139313472978, -2.733004923472978, -2.319402973472978]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4456+0.3867j -0. +0.j -0.3097-0.2687j]\n",
+ " [-0.4456-0.3867j -0. +0.j -0.3097+0.2687j -0. +0.j ]\n",
+ " [-0. +0.j -0.3097-0.2687j -0. +0.j -0.4456+0.3867j]\n",
+ " [-0.3097+0.2687j -0. +0.j -0.4456-0.3867j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.004289198495956, -2.7312852284959557, -2.3305211084959554]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4532+0.3932j -0. +0.j -0.3021-0.2622j]\n",
+ " [-0.4532-0.3932j -0. +0.j -0.3021+0.2622j -0. +0.j ]\n",
+ " [-0. +0.j -0.3021-0.2622j -0. +0.j -0.4532+0.3932j]\n",
+ " [-0.3021+0.2622j -0. +0.j -0.4532-0.3932j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.01555619861358, -2.72946892861358, -2.34197805861358]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4607+0.3998j -0. +0.j -0.2946-0.2556j]\n",
+ " [-0.4607-0.3998j -0. +0.j -0.2946+0.2556j -0. +0.j ]\n",
+ " [-0. +0.j -0.2946-0.2556j -0. +0.j -0.4607+0.3998j]\n",
+ " [-0.2946+0.2556j -0. +0.j -0.4607-0.3998j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.027917545834276, -2.7275887058342763, -2.353764555834276]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4683+0.4063j -0. +0.j -0.287 -0.2491j]\n",
+ " [-0.4683-0.4063j -0. +0.j -0.287 +0.2491j -0. +0.j ]\n",
+ " [-0. +0.j -0.287 -0.2491j -0. +0.j -0.4683+0.4063j]\n",
+ " [-0.287 +0.2491j -0. +0.j -0.4683-0.4063j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.041349385400583, -2.725679605400583, -2.365871645400583]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.05 1.95 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4758+0.4129j -0. +0.j -0.2795-0.2425j]\n",
+ " [-0.4758-0.4129j -0. +0.j -0.2795+0.2425j -0. +0.j ]\n",
+ " [-0. +0.j -0.2795-0.2425j -0. +0.j -0.4758+0.4129j]\n",
+ " [-0.2795+0.2425j -0. +0.j -0.4758-0.4129j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.055827043286099, -2.723778723286099, -2.378290693286099]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.049 1.951 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4834+0.4195j -0. +0.j -0.2719-0.2359j]\n",
+ " [-0.4834-0.4195j -0. +0.j -0.2719+0.2359j -0. +0.j ]\n",
+ " [-0. +0.j -0.2719-0.2359j -0. +0.j -0.4834+0.4195j]\n",
+ " [-0.2719+0.2359j -0. +0.j -0.4834-0.4195j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.071325276371754, -2.721925066371754, -2.3910133863717538]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.049 1.951 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4909+0.426j -0. +0.j -0.2643-0.2294j]\n",
+ " [-0.4909-0.426j -0. +0.j -0.2643+0.2294j -0. +0.j ]\n",
+ " [-0. +0.j -0.2643-0.2294j -0. +0.j -0.4909+0.426j ]\n",
+ " [-0.2643+0.2294j -0. +0.j -0.4909-0.426j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0878185013893, -2.7201592713893, -2.4040316913893003]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.049 1.951 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4985+0.4326j -0. +0.j -0.2568-0.2228j]\n",
+ " [-0.4985-0.4326j -0. +0.j -0.2568+0.2228j -0. +0.j ]\n",
+ " [-0. +0.j -0.2568-0.2228j -0. +0.j -0.4985+0.4326j]\n",
+ " [-0.2568+0.2228j -0. +0.j -0.4985-0.4326j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.105281000070173, -2.718523490070173, -2.417337860070173]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.048 1.952 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.506 +0.4391j -0. +0.j -0.2492-0.2163j]\n",
+ " [-0.506 -0.4391j -0. +0.j -0.2492+0.2163j -0. +0.j ]\n",
+ " [-0. +0.j -0.2492-0.2163j -0. +0.j -0.506 +0.4391j]\n",
+ " [-0.2492+0.2163j -0. +0.j -0.506 -0.4391j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.123687099166433, -2.7170611391664328, -2.4309244391664326]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.048 1.952 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5136+0.4457j -0. +0.j -0.2417-0.2097j]\n",
+ " [-0.5136-0.4457j -0. +0.j -0.2417+0.2097j -0. +0.j ]\n",
+ " [-0. +0.j -0.2417-0.2097j -0. +0.j -0.5136+0.4457j]\n",
+ " [-0.2417+0.2097j -0. +0.j -0.5136-0.4457j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.143011325069782, -2.7158167850697823, -2.444784235069782]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.048 1.952 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5211+0.4522j -0. +0.j -0.2341-0.2032j]\n",
+ " [-0.5211-0.4522j -0. +0.j -0.2341+0.2032j -0. +0.j ]\n",
+ " [-0. +0.j -0.2341-0.2032j -0. +0.j -0.5211+0.4522j]\n",
+ " [-0.2341+0.2032j -0. +0.j -0.5211-0.4522j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.163228533620567, -2.7148359236205675, -2.4589102936205673]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.047 1.953 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -0.9099999999999999 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5287+0.4588j -0. +0.j -0.2266-0.1966j]\n",
+ " [-0.5287-0.4588j -0. +0.j -0.2266+0.1966j -0. +0.j ]\n",
+ " [-0. +0.j -0.2266-0.1966j -0. +0.j -0.5287+0.4588j]\n",
+ " [-0.2266+0.1966j -0. +0.j -0.5287-0.4588j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.184314016366225, -2.7141648063662256, -2.4732959263662253]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.047 1.953 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.237 +0.1839j -0. +0.j -0.5531-0.429j ]\n",
+ " [-0.237 -0.1839j -0. +0.j -0.5531+0.429j -0. +0.j ]\n",
+ " [-0. +0.j -0.5531-0.429j -0. +0.j -0.237 +0.1839j]\n",
+ " [-0.5531+0.429j -0. +0.j -0.237 -0.1839j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.176849091097126, -2.7253221210971263, -2.470464441097126]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.049 1.951 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2449+0.19j -0. +0.j -0.5452-0.4229j]\n",
+ " [-0.2449-0.19j -0. +0.j -0.5452+0.4229j -0. +0.j ]\n",
+ " [-0. +0.j -0.5452-0.4229j -0. +0.j -0.2449+0.19j ]\n",
+ " [-0.5452+0.4229j -0. +0.j -0.2449-0.19j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.1553044070019345, -2.7263937370019344, -2.4558900370019345]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.049 1.951 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2528+0.1961j -0. +0.j -0.5373-0.4168j]\n",
+ " [-0.2528-0.1961j -0. +0.j -0.5373+0.4168j -0. +0.j ]\n",
+ " [-0. +0.j -0.5373-0.4168j -0. +0.j -0.2528+0.1961j]\n",
+ " [-0.5373+0.4168j -0. +0.j -0.2528-0.1961j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.134625822452579, -2.727773252452579, -2.4415710224525786]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.05 1.95 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2608+0.2023j -0. +0.j -0.5294-0.4106j]\n",
+ " [-0.2608-0.2023j -0. +0.j -0.5294+0.4106j -0. +0.j ]\n",
+ " [-0. +0.j -0.5294-0.4106j -0. +0.j -0.2608+0.2023j]\n",
+ " [-0.5294+0.4106j -0. +0.j -0.2608-0.2023j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.114840327330844, -2.7294135873308445, -2.4275144973308445]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.05 1.95 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2687+0.2084j -0. +0.j -0.5215-0.4045j]\n",
+ " [-0.2687-0.2084j -0. +0.j -0.5215+0.4045j -0. +0.j ]\n",
+ " [-0. +0.j -0.5215-0.4045j -0. +0.j -0.2687+0.2084j]\n",
+ " [-0.5215+0.4045j -0. +0.j -0.2687-0.2084j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.095975532605684, -2.731268082605684, -2.413727902605684]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.051 1.949 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2766+0.2145j -0. +0.j -0.5136-0.3984j]\n",
+ " [-0.2766-0.2145j -0. +0.j -0.5136+0.3984j -0. +0.j ]\n",
+ " [-0. +0.j -0.5136-0.3984j -0. +0.j -0.2766+0.2145j]\n",
+ " [-0.5136+0.3984j -0. +0.j -0.2766-0.2145j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.078059558659822, -2.733290678659822, -2.400218948659822]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.051 1.949 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2845+0.2206j -0. +0.j -0.5057-0.3923j]\n",
+ " [-0.2845-0.2206j -0. +0.j -0.5057+0.3923j -0. +0.j ]\n",
+ " [-0. +0.j -0.5057-0.3923j -0. +0.j -0.2845+0.2206j]\n",
+ " [-0.5057+0.3923j -0. +0.j -0.2845-0.2206j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.061120895066352, -2.7354361250663524, -2.3869956650663524]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2924+0.2268j -0. +0.j -0.4978-0.3861j]\n",
+ " [-0.2924-0.2268j -0. +0.j -0.4978+0.3861j -0. +0.j ]\n",
+ " [-0. +0.j -0.4978-0.3861j -0. +0.j -0.2924+0.2268j]\n",
+ " [-0.4978+0.3861j -0. +0.j -0.2924-0.2268j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.045188229722798, -2.7376601697227976, -2.374066419722798]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3003+0.2329j -0. +0.j -0.4899-0.38j ]\n",
+ " [-0.3003-0.2329j -0. +0.j -0.4899+0.38j -0. +0.j ]\n",
+ " [-0. +0.j -0.4899-0.38j -0. +0.j -0.3003+0.2329j]\n",
+ " [-0.4899+0.38j -0. +0.j -0.3003-0.2329j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.030290245994955, -2.7399198159949547, -2.361439905994955]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3082+0.239j -0. +0.j -0.482 -0.3739j]\n",
+ " [-0.3082-0.239j -0. +0.j -0.482 +0.3739j -0. +0.j ]\n",
+ " [-0. +0.j -0.482 -0.3739j -0. +0.j -0.3082+0.239j ]\n",
+ " [-0.482 +0.3739j -0. +0.j -0.3082-0.239j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0164553875444255, -2.7421734875444255, -2.3491251775444253]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3161+0.2452j -0. +0.j -0.4741-0.3677j]\n",
+ " [-0.3161-0.2452j -0. +0.j -0.4741+0.3677j -0. +0.j ]\n",
+ " [-0. +0.j -0.4741-0.3677j -0. +0.j -0.3161+0.2452j]\n",
+ " [-0.4741+0.3677j -0. +0.j -0.3161-0.2452j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.003711591819439, -2.744381361819439, -2.3371316518194387]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.324 +0.2513j -0. +0.j -0.4662-0.3616j]\n",
+ " [-0.324 -0.2513j -0. +0.j -0.4662+0.3616j -0. +0.j ]\n",
+ " [-0. +0.j -0.4662-0.3616j -0. +0.j -0.324 +0.2513j]\n",
+ " [-0.4662+0.3616j -0. +0.j -0.324 -0.2513j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.992085994760269, -2.746505574760269, -2.325469094760269]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3319+0.2574j -0. +0.j -0.4583-0.3555j]\n",
+ " [-0.3319-0.2574j -0. +0.j -0.4583+0.3555j -0. +0.j ]\n",
+ " [-0. +0.j -0.4583-0.3555j -0. +0.j -0.3319+0.2574j]\n",
+ " [-0.4583+0.3555j -0. +0.j -0.3319-0.2574j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9816046110555234, -2.7485105410555235, -2.3141476710555233]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3398+0.2636j -0. +0.j -0.4504-0.3494j]\n",
+ " [-0.3398-0.2636j -0. +0.j -0.4504+0.3494j -0. +0.j ]\n",
+ " [-0. +0.j -0.4504-0.3494j -0. +0.j -0.3398+0.2636j]\n",
+ " [-0.4504+0.3494j -0. +0.j -0.3398-0.2636j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9722919961968874, -2.7503632761968877, -2.3031779261968874]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3477+0.2697j -0. +0.j -0.4425-0.3432j]\n",
+ " [-0.3477-0.2697j -0. +0.j -0.4425+0.3432j -0. +0.j ]\n",
+ " [-0. +0.j -0.4425-0.3432j -0. +0.j -0.3477+0.2697j]\n",
+ " [-0.4425+0.3432j -0. +0.j -0.3477-0.2697j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9641708984887765, -2.7520336684887763, -2.2925707784887766]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3556+0.2758j -0. +0.j -0.4346-0.3371j]\n",
+ " [-0.3556-0.2758j -0. +0.j -0.4346+0.3371j -0. +0.j ]\n",
+ " [-0. +0.j -0.4346-0.3371j -0. +0.j -0.3556+0.2758j]\n",
+ " [-0.4346+0.3371j -0. +0.j -0.3556-0.2758j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9572619109158973, -2.7534948309158973, -2.282337530915897]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3635+0.2819j -0. +0.j -0.4267-0.331j ]\n",
+ " [-0.3635-0.2819j -0. +0.j -0.4267+0.331j -0. +0.j ]\n",
+ " [-0. +0.j -0.4267-0.331j -0. +0.j -0.3635+0.2819j]\n",
+ " [-0.4267+0.331j -0. +0.j -0.3635-0.2819j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.951583134173577, -2.754723374173577, -2.2724898741735773]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3714+0.2881j -0. +0.j -0.4188-0.3248j]\n",
+ " [-0.3714-0.2881j -0. +0.j -0.4188+0.3248j -0. +0.j ]\n",
+ " [-0. +0.j -0.4188-0.3248j -0. +0.j -0.3714+0.2881j]\n",
+ " [-0.4188+0.3248j -0. +0.j -0.3714-0.2881j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9471498630383257, -2.755699753038326, -2.263039883038326]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3793+0.2942j -0. +0.j -0.4109-0.3187j]\n",
+ " [-0.3793-0.2942j -0. +0.j -0.4109+0.3187j -0. +0.j ]\n",
+ " [-0. +0.j -0.4109-0.3187j -0. +0.j -0.3793+0.2942j]\n",
+ " [-0.4109+0.3187j -0. +0.j -0.3793-0.2942j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9439743084380123, -2.7564084284380126, -2.2539999884380126]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3872+0.3003j -0. +0.j -0.403 -0.3126j]\n",
+ " [-0.3872-0.3003j -0. +0.j -0.403 +0.3126j -0. +0.j ]\n",
+ " [-0. +0.j -0.403 -0.3126j -0. +0.j -0.3872+0.3003j]\n",
+ " [-0.403 +0.3126j -0. +0.j -0.3872-0.3003j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9420653669576406, -2.7568381769576407, -2.2453829569576405]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3951+0.3065j -0. +0.j -0.3951-0.3065j]\n",
+ " [-0.3951-0.3065j -0. +0.j -0.3951+0.3065j -0. +0.j ]\n",
+ " [-0. +0.j -0.3951-0.3065j -0. +0.j -0.3951+0.3065j]\n",
+ " [-0.3951+0.3065j -0. +0.j -0.3951-0.3065j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9414284480499924, -2.7569821880499923, -2.2372019180499922]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.403 +0.3126j -0. +0.j -0.3872-0.3003j]\n",
+ " [-0.403 -0.3126j -0. +0.j -0.3872+0.3003j -0. +0.j ]\n",
+ " [-0. +0.j -0.3872-0.3003j -0. +0.j -0.403 +0.3126j]\n",
+ " [-0.3872+0.3003j -0. +0.j -0.403 -0.3126j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9420653669576464, -2.7568381769576464, -2.2453829569576467]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4109+0.3187j -0. +0.j -0.3793-0.2942j]\n",
+ " [-0.4109-0.3187j -0. +0.j -0.3793+0.2942j -0. +0.j ]\n",
+ " [-0. +0.j -0.3793-0.2942j -0. +0.j -0.4109+0.3187j]\n",
+ " [-0.3793+0.2942j -0. +0.j -0.4109-0.3187j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.943974308438012, -2.7564084284380117, -2.2539999884380117]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4188+0.3248j -0. +0.j -0.3714-0.2881j]\n",
+ " [-0.4188-0.3248j -0. +0.j -0.3714+0.2881j -0. +0.j ]\n",
+ " [-0. +0.j -0.3714-0.2881j -0. +0.j -0.4188+0.3248j]\n",
+ " [-0.3714+0.2881j -0. +0.j -0.4188-0.3248j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.947149863038323, -2.755699753038323, -2.2630398830383234]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4267+0.331j -0. +0.j -0.3635-0.2819j]\n",
+ " [-0.4267-0.331j -0. +0.j -0.3635+0.2819j -0. +0.j ]\n",
+ " [-0. +0.j -0.3635-0.2819j -0. +0.j -0.4267+0.331j ]\n",
+ " [-0.3635+0.2819j -0. +0.j -0.4267-0.331j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9515831341735694, -2.7547233741735697, -2.2724898741735693]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4346+0.3371j -0. +0.j -0.3556-0.2758j]\n",
+ " [-0.4346-0.3371j -0. +0.j -0.3556+0.2758j -0. +0.j ]\n",
+ " [-0. +0.j -0.3556-0.2758j -0. +0.j -0.4346+0.3371j]\n",
+ " [-0.3556+0.2758j -0. +0.j -0.4346-0.3371j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9572619109159013, -2.7534948309159013, -2.2823375309159015]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4425+0.3432j -0. +0.j -0.3477-0.2697j]\n",
+ " [-0.4425-0.3432j -0. +0.j -0.3477+0.2697j -0. +0.j ]\n",
+ " [-0. +0.j -0.3477-0.2697j -0. +0.j -0.4425+0.3432j]\n",
+ " [-0.3477+0.2697j -0. +0.j -0.4425-0.3432j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9641708984887782, -2.752033668488778, -2.2925707784887783]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4504+0.3494j -0. +0.j -0.3398-0.2636j]\n",
+ " [-0.4504-0.3494j -0. +0.j -0.3398+0.2636j -0. +0.j ]\n",
+ " [-0. +0.j -0.3398-0.2636j -0. +0.j -0.4504+0.3494j]\n",
+ " [-0.3398+0.2636j -0. +0.j -0.4504-0.3494j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9722919961968852, -2.750363276196885, -2.303177926196885]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4583+0.3555j -0. +0.j -0.3319-0.2574j]\n",
+ " [-0.4583-0.3555j -0. +0.j -0.3319+0.2574j -0. +0.j ]\n",
+ " [-0. +0.j -0.3319-0.2574j -0. +0.j -0.4583+0.3555j]\n",
+ " [-0.3319+0.2574j -0. +0.j -0.4583-0.3555j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.981604611055526, -2.748510541055526, -2.314147671055526]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4662+0.3616j -0. +0.j -0.324 -0.2513j]\n",
+ " [-0.4662-0.3616j -0. +0.j -0.324 +0.2513j -0. +0.j ]\n",
+ " [-0. +0.j -0.324 -0.2513j -0. +0.j -0.4662+0.3616j]\n",
+ " [-0.324 +0.2513j -0. +0.j -0.4662-0.3616j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9920859947602625, -2.7465055747602625, -2.3254690947602628]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4741+0.3677j -0. +0.j -0.3161-0.2452j]\n",
+ " [-0.4741-0.3677j -0. +0.j -0.3161+0.2452j -0. +0.j ]\n",
+ " [-0. +0.j -0.3161-0.2452j -0. +0.j -0.4741+0.3677j]\n",
+ " [-0.3161+0.2452j -0. +0.j -0.4741-0.3677j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.003711591819433, -2.744381361819433, -2.3371316518194325]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.482 +0.3739j -0. +0.j -0.3082-0.239j ]\n",
+ " [-0.482 -0.3739j -0. +0.j -0.3082+0.239j -0. +0.j ]\n",
+ " [-0. +0.j -0.3082-0.239j -0. +0.j -0.482 +0.3739j]\n",
+ " [-0.3082+0.239j -0. +0.j -0.482 -0.3739j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.016455387544421, -2.742173487544421, -2.349125177544421]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4899+0.38j -0. +0.j -0.3003-0.2329j]\n",
+ " [-0.4899-0.38j -0. +0.j -0.3003+0.2329j -0. +0.j ]\n",
+ " [-0. +0.j -0.3003-0.2329j -0. +0.j -0.4899+0.38j ]\n",
+ " [-0.3003+0.2329j -0. +0.j -0.4899-0.38j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.03029024599496, -2.73991981599496, -2.3614399059949602]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4978+0.3861j -0. +0.j -0.2924-0.2268j]\n",
+ " [-0.4978-0.3861j -0. +0.j -0.2924+0.2268j -0. +0.j ]\n",
+ " [-0. +0.j -0.2924-0.2268j -0. +0.j -0.4978+0.3861j]\n",
+ " [-0.2924+0.2268j -0. +0.j -0.4978-0.3861j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.045188229722802, -2.737660169722802, -2.3740664197228023]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5057+0.3923j -0. +0.j -0.2845-0.2206j]\n",
+ " [-0.5057-0.3923j -0. +0.j -0.2845+0.2206j -0. +0.j ]\n",
+ " [-0. +0.j -0.2845-0.2206j -0. +0.j -0.5057+0.3923j]\n",
+ " [-0.2845+0.2206j -0. +0.j -0.5057-0.3923j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.061120895066353, -2.7354361250663533, -2.3869956650663533]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5136+0.3984j -0. +0.j -0.2766-0.2145j]\n",
+ " [-0.5136-0.3984j -0. +0.j -0.2766+0.2145j -0. +0.j ]\n",
+ " [-0. +0.j -0.2766-0.2145j -0. +0.j -0.5136+0.3984j]\n",
+ " [-0.2766+0.2145j -0. +0.j -0.5136-0.3984j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.078059558659824, -2.7332906786598237, -2.4002189486598238]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.051 1.949 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5215+0.4045j -0. +0.j -0.2687-0.2084j]\n",
+ " [-0.5215-0.4045j -0. +0.j -0.2687+0.2084j -0. +0.j ]\n",
+ " [-0. +0.j -0.2687-0.2084j -0. +0.j -0.5215+0.4045j]\n",
+ " [-0.2687+0.2084j -0. +0.j -0.5215-0.4045j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.095975532605687, -2.7312680826056868, -2.413727902605687]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.051 1.949 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5294+0.4106j -0. +0.j -0.2608-0.2023j]\n",
+ " [-0.5294-0.4106j -0. +0.j -0.2608+0.2023j -0. +0.j ]\n",
+ " [-0. +0.j -0.2608-0.2023j -0. +0.j -0.5294+0.4106j]\n",
+ " [-0.2608+0.2023j -0. +0.j -0.5294-0.4106j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.114840327330846, -2.7294135873308463, -2.4275144973308462]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.05 1.95 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5373+0.4168j -0. +0.j -0.2528-0.1961j]\n",
+ " [-0.5373-0.4168j -0. +0.j -0.2528+0.1961j -0. +0.j ]\n",
+ " [-0. +0.j -0.2528-0.1961j -0. +0.j -0.5373+0.4168j]\n",
+ " [-0.2528+0.1961j -0. +0.j -0.5373-0.4168j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.134625822452584, -2.727773252452584, -2.441571022452584]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.05 1.95 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5452+0.4229j -0. +0.j -0.2449-0.19j ]\n",
+ " [-0.5452-0.4229j -0. +0.j -0.2449+0.19j -0. +0.j ]\n",
+ " [-0. +0.j -0.2449-0.19j -0. +0.j -0.5452+0.4229j]\n",
+ " [-0.2449+0.19j -0. +0.j -0.5452-0.4229j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.155304407001932, -2.7263937370019318, -2.455890037001932]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.049 1.951 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -0.84 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5531+0.429j -0. +0.j -0.237 -0.1839j]\n",
+ " [-0.5531-0.429j -0. +0.j -0.237 +0.1839j -0. +0.j ]\n",
+ " [-0. +0.j -0.237 -0.1839j -0. +0.j -0.5531+0.429j ]\n",
+ " [-0.237 +0.1839j -0. +0.j -0.5531-0.429j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.1768490910971225, -2.725322121097123, -2.4704644410971226]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.049 1.951 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2468+0.1706j -0. +0.j -0.5758-0.398j ]\n",
+ " [-0.2468-0.1706j -0. +0.j -0.5758+0.398j -0. +0.j ]\n",
+ " [-0. +0.j -0.5758-0.398j -0. +0.j -0.2468+0.1706j]\n",
+ " [-0.5758+0.398j -0. +0.j -0.2468-0.1706j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.165468879322107, -2.740723219322107, -2.4661658693221074]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.051 1.949 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.255 +0.1763j -0. +0.j -0.5676-0.3923j]\n",
+ " [-0.255 -0.1763j -0. +0.j -0.5676+0.3923j -0. +0.j ]\n",
+ " [-0. +0.j -0.5676-0.3923j -0. +0.j -0.255 +0.1763j]\n",
+ " [-0.5676+0.3923j -0. +0.j -0.255 -0.1763j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.14321118694893, -2.74233930694893, -2.45130120694893]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.052 1.948 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2632+0.1819j -0. +0.j -0.5594-0.3866j]\n",
+ " [-0.2632-0.1819j -0. +0.j -0.5594+0.3866j -0. +0.j ]\n",
+ " [-0. +0.j -0.5594-0.3866j -0. +0.j -0.2632+0.1819j]\n",
+ " [-0.5594+0.3866j -0. +0.j -0.2632-0.1819j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.121814408788412, -2.7442650787884117, -2.4366849187884116]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2715+0.1876j -0. +0.j -0.5512-0.3809j]\n",
+ " [-0.2715-0.1876j -0. +0.j -0.5512+0.3809j -0. +0.j ]\n",
+ " [-0. +0.j -0.5512-0.3809j -0. +0.j -0.2715+0.1876j]\n",
+ " [-0.5512+0.3809j -0. +0.j -0.2715-0.1876j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.101309018874247, -2.7464524888742465, -2.4223247588742467]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2797+0.1933j -0. +0.j -0.5429-0.3753j]\n",
+ " [-0.2797-0.1933j -0. +0.j -0.5429+0.3753j -0. +0.j ]\n",
+ " [-0. +0.j -0.5429-0.3753j -0. +0.j -0.2797+0.1933j]\n",
+ " [-0.5429+0.3753j -0. +0.j -0.2797-0.1933j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.081726438175609, -2.748853288175609, -2.4082288181756093]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2879+0.199j -0. +0.j -0.5347-0.3696j]\n",
+ " [-0.2879-0.199j -0. +0.j -0.5347+0.3696j -0. +0.j ]\n",
+ " [-0. +0.j -0.5347-0.3696j -0. +0.j -0.2879+0.199j ]\n",
+ " [-0.5347+0.3696j -0. +0.j -0.2879-0.199j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.063098920905586, -2.7514192509055855, -2.3944055809055858]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2962+0.2047j -0. +0.j -0.5265-0.3639j]\n",
+ " [-0.2962-0.2047j -0. +0.j -0.5265+0.3639j -0. +0.j ]\n",
+ " [-0. +0.j -0.5265-0.3639j -0. +0.j -0.2962+0.2047j]\n",
+ " [-0.5265+0.3639j -0. +0.j -0.2962-0.2047j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.045459404020341, -2.7541023640203406, -2.380863924020341]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3044+0.2104j -0. +0.j -0.5183-0.3582j]\n",
+ " [-0.3044-0.2104j -0. +0.j -0.5183+0.3582j -0. +0.j ]\n",
+ " [-0. +0.j -0.5183-0.3582j -0. +0.j -0.3044+0.2104j]\n",
+ " [-0.5183+0.3582j -0. +0.j -0.3044-0.2104j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.028841316052194, -2.7568551360521942, -2.367613136052194]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3126+0.2161j -0. +0.j -0.51 -0.3525j]\n",
+ " [-0.3126-0.2161j -0. +0.j -0.51 +0.3525j -0. +0.j ]\n",
+ " [-0. +0.j -0.51 -0.3525j -0. +0.j -0.3126+0.2161j]\n",
+ " [-0.51 +0.3525j -0. +0.j -0.3126-0.2161j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.013278342210401, -2.759630822210401, -2.354662932210401]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3208+0.2217j -0. +0.j -0.5018-0.3468j]\n",
+ " [-0.3208-0.2217j -0. +0.j -0.5018+0.3468j -0. +0.j ]\n",
+ " [-0. +0.j -0.5018-0.3468j -0. +0.j -0.3208+0.2217j]\n",
+ " [-0.5018+0.3468j -0. +0.j -0.3208-0.2217j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.998804143904108, -2.762383713904108, -2.3420234539041083]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3291+0.2274j -0. +0.j -0.4936-0.3411j]\n",
+ " [-0.3291-0.2274j -0. +0.j -0.4936+0.3411j -0. +0.j ]\n",
+ " [-0. +0.j -0.4936-0.3411j -0. +0.j -0.3291+0.2274j]\n",
+ " [-0.4936+0.3411j -0. +0.j -0.3291-0.2274j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9854520325331557, -2.7650695425331557, -2.3297053225331554]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3373+0.2331j -0. +0.j -0.4854-0.3355j]\n",
+ " [-0.3373-0.2331j -0. +0.j -0.4854+0.3355j -0. +0.j ]\n",
+ " [-0. +0.j -0.4854-0.3355j -0. +0.j -0.3373+0.2331j]\n",
+ " [-0.4854+0.3355j -0. +0.j -0.3373-0.2331j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9732545995637936, -2.7676457495637936, -2.3177195995637936]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3455+0.2388j -0. +0.j -0.4771-0.3298j]\n",
+ " [-0.3455-0.2388j -0. +0.j -0.4771+0.3298j -0. +0.j ]\n",
+ " [-0. +0.j -0.4771-0.3298j -0. +0.j -0.3455+0.2388j]\n",
+ " [-0.4771+0.3298j -0. +0.j -0.3455-0.2388j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9622433075127836, -2.7700719575127835, -2.3060778475127837]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3537+0.2445j -0. +0.j -0.4689-0.3241j]\n",
+ " [-0.3537-0.2445j -0. +0.j -0.4689+0.3241j -0. +0.j ]\n",
+ " [-0. +0.j -0.4689-0.3241j -0. +0.j -0.3537+0.2445j]\n",
+ " [-0.4689+0.3241j -0. +0.j -0.3537-0.2445j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.952448049396829, -2.7723103693968287, -2.294792069396829]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.362 +0.2502j -0. +0.j -0.4607-0.3184j]\n",
+ " [-0.362 -0.2502j -0. +0.j -0.4607+0.3184j -0. +0.j ]\n",
+ " [-0. +0.j -0.4607-0.3184j -0. +0.j -0.362 +0.2502j]\n",
+ " [-0.4607+0.3184j -0. +0.j -0.362 -0.2502j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9438966872821988, -2.774326207282199, -2.2838747772821986]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3702+0.2559j -0. +0.j -0.4525-0.3127j]\n",
+ " [-0.3702-0.2559j -0. +0.j -0.4525+0.3127j -0. +0.j ]\n",
+ " [-0. +0.j -0.4525-0.3127j -0. +0.j -0.3702+0.2559j]\n",
+ " [-0.4525+0.3127j -0. +0.j -0.3702-0.2559j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.936614583538399, -2.776088163538399, -2.273338963538399]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3784+0.2615j -0. +0.j -0.4442-0.307j ]\n",
+ " [-0.3784-0.2615j -0. +0.j -0.4442+0.307j -0. +0.j ]\n",
+ " [-0. +0.j -0.4442-0.307j -0. +0.j -0.3784+0.2615j]\n",
+ " [-0.4442+0.307j -0. +0.j -0.3784-0.2615j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9306241409499743, -2.777568860949974, -2.2631980809499743]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.059 1.941 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3866+0.2672j -0. +0.j -0.436 -0.3013j]\n",
+ " [-0.3866-0.2672j -0. +0.j -0.436 +0.3013j -0. +0.j ]\n",
+ " [-0. +0.j -0.436 -0.3013j -0. +0.j -0.3866+0.2672j]\n",
+ " [-0.436 +0.3013j -0. +0.j -0.3866-0.2672j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.925944369635893, -2.778745209635893, -2.253466039635893]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.059 1.941 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3949+0.2729j -0. +0.j -0.4278-0.2957j]\n",
+ " [-0.3949-0.2729j -0. +0.j -0.4278+0.2957j -0. +0.j ]\n",
+ " [-0. +0.j -0.4278-0.2957j -0. +0.j -0.3949+0.2729j]\n",
+ " [-0.4278+0.2957j -0. +0.j -0.3949-0.2729j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9225904994522844, -2.7795988694522844, -2.2441571994522844]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.059 1.941 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4031+0.2786j -0. +0.j -0.4195-0.29j ]\n",
+ " [-0.4031-0.2786j -0. +0.j -0.4195+0.29j -0. +0.j ]\n",
+ " [-0. +0.j -0.4195-0.29j -0. +0.j -0.4031+0.2786j]\n",
+ " [-0.4195+0.29j -0. +0.j -0.4031-0.2786j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9205736559672832, -2.780116475967283, -2.2352863259672833]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.059 1.941 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4113+0.2843j -0. +0.j -0.4113-0.2843j]\n",
+ " [-0.4113-0.2843j -0. +0.j -0.4113+0.2843j -0. +0.j ]\n",
+ " [-0. +0.j -0.4113-0.2843j -0. +0.j -0.4113+0.2843j]\n",
+ " [-0.4113+0.2843j -0. +0.j -0.4113-0.2843j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.919900616081271, -2.780289916081271, -2.2268685660812713]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.059 1.941 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4195+0.29j -0. +0.j -0.4031-0.2786j]\n",
+ " [-0.4195-0.29j -0. +0.j -0.4031+0.2786j -0. +0.j ]\n",
+ " [-0. +0.j -0.4031-0.2786j -0. +0.j -0.4195+0.29j ]\n",
+ " [-0.4031+0.2786j -0. +0.j -0.4195-0.29j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.920573655967285, -2.7801164759672847, -2.235286325967285]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.059 1.941 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4278+0.2957j -0. +0.j -0.3949-0.2729j]\n",
+ " [-0.4278-0.2957j -0. +0.j -0.3949+0.2729j -0. +0.j ]\n",
+ " [-0. +0.j -0.3949-0.2729j -0. +0.j -0.4278+0.2957j]\n",
+ " [-0.3949+0.2729j -0. +0.j -0.4278-0.2957j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.922590499452289, -2.779598869452289, -2.244157199452289]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.059 1.941 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.436 +0.3013j -0. +0.j -0.3866-0.2672j]\n",
+ " [-0.436 -0.3013j -0. +0.j -0.3866+0.2672j -0. +0.j ]\n",
+ " [-0. +0.j -0.3866-0.2672j -0. +0.j -0.436 +0.3013j]\n",
+ " [-0.3866+0.2672j -0. +0.j -0.436 -0.3013j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9259443696358973, -2.7787452096358973, -2.2534660396358976]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.059 1.941 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4442+0.307j -0. +0.j -0.3784-0.2615j]\n",
+ " [-0.4442-0.307j -0. +0.j -0.3784+0.2615j -0. +0.j ]\n",
+ " [-0. +0.j -0.3784-0.2615j -0. +0.j -0.4442+0.307j ]\n",
+ " [-0.3784+0.2615j -0. +0.j -0.4442-0.307j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9306241409499716, -2.7775688609499714, -2.2631980809499717]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.059 1.941 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4525+0.3127j -0. +0.j -0.3702-0.2559j]\n",
+ " [-0.4525-0.3127j -0. +0.j -0.3702+0.2559j -0. +0.j ]\n",
+ " [-0. +0.j -0.3702-0.2559j -0. +0.j -0.4525+0.3127j]\n",
+ " [-0.3702+0.2559j -0. +0.j -0.4525-0.3127j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9366145835384025, -2.7760881635384025, -2.2733389635384027]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4607+0.3184j -0. +0.j -0.362 -0.2502j]\n",
+ " [-0.4607-0.3184j -0. +0.j -0.362 +0.2502j -0. +0.j ]\n",
+ " [-0. +0.j -0.362 -0.2502j -0. +0.j -0.4607+0.3184j]\n",
+ " [-0.362 +0.2502j -0. +0.j -0.4607-0.3184j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.943896687282194, -2.774326207282194, -2.283874777282194]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4689+0.3241j -0. +0.j -0.3537-0.2445j]\n",
+ " [-0.4689-0.3241j -0. +0.j -0.3537+0.2445j -0. +0.j ]\n",
+ " [-0. +0.j -0.3537-0.2445j -0. +0.j -0.4689+0.3241j]\n",
+ " [-0.3537+0.2445j -0. +0.j -0.4689-0.3241j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9524480493968266, -2.7723103693968265, -2.2947920693968267]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4771+0.3298j -0. +0.j -0.3455-0.2388j]\n",
+ " [-0.4771-0.3298j -0. +0.j -0.3455+0.2388j -0. +0.j ]\n",
+ " [-0. +0.j -0.3455-0.2388j -0. +0.j -0.4771+0.3298j]\n",
+ " [-0.3455+0.2388j -0. +0.j -0.4771-0.3298j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9622433075127814, -2.7700719575127817, -2.3060778475127814]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4854+0.3355j -0. +0.j -0.3373-0.2331j]\n",
+ " [-0.4854-0.3355j -0. +0.j -0.3373+0.2331j -0. +0.j ]\n",
+ " [-0. +0.j -0.3373-0.2331j -0. +0.j -0.4854+0.3355j]\n",
+ " [-0.3373+0.2331j -0. +0.j -0.4854-0.3355j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9732545995637967, -2.7676457495637967, -2.3177195995637967]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4936+0.3411j -0. +0.j -0.3291-0.2274j]\n",
+ " [-0.4936-0.3411j -0. +0.j -0.3291+0.2274j -0. +0.j ]\n",
+ " [-0. +0.j -0.3291-0.2274j -0. +0.j -0.4936+0.3411j]\n",
+ " [-0.3291+0.2274j -0. +0.j -0.4936-0.3411j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.985452032533157, -2.765069542533157, -2.329705322533157]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5018+0.3468j -0. +0.j -0.3208-0.2217j]\n",
+ " [-0.5018-0.3468j -0. +0.j -0.3208+0.2217j -0. +0.j ]\n",
+ " [-0. +0.j -0.3208-0.2217j -0. +0.j -0.5018+0.3468j]\n",
+ " [-0.3208+0.2217j -0. +0.j -0.5018-0.3468j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.998804143904109, -2.762383713904109, -2.342023453904109]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.51 +0.3525j -0. +0.j -0.3126-0.2161j]\n",
+ " [-0.51 -0.3525j -0. +0.j -0.3126+0.2161j -0. +0.j ]\n",
+ " [-0. +0.j -0.3126-0.2161j -0. +0.j -0.51 +0.3525j]\n",
+ " [-0.3126+0.2161j -0. +0.j -0.51 -0.3525j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.013278342210395, -2.759630822210395, -2.354662932210395]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5183+0.3582j -0. +0.j -0.3044-0.2104j]\n",
+ " [-0.5183-0.3582j -0. +0.j -0.3044+0.2104j -0. +0.j ]\n",
+ " [-0. +0.j -0.3044-0.2104j -0. +0.j -0.5183+0.3582j]\n",
+ " [-0.3044+0.2104j -0. +0.j -0.5183-0.3582j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.028841316052186, -2.7568551360521862, -2.367613136052186]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5265+0.3639j -0. +0.j -0.2962-0.2047j]\n",
+ " [-0.5265-0.3639j -0. +0.j -0.2962+0.2047j -0. +0.j ]\n",
+ " [-0. +0.j -0.2962-0.2047j -0. +0.j -0.5265+0.3639j]\n",
+ " [-0.2962+0.2047j -0. +0.j -0.5265-0.3639j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.04545940402034, -2.7541023640203397, -2.38086392402034]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5347+0.3696j -0. +0.j -0.2879-0.199j ]\n",
+ " [-0.5347-0.3696j -0. +0.j -0.2879+0.199j -0. +0.j ]\n",
+ " [-0. +0.j -0.2879-0.199j -0. +0.j -0.5347+0.3696j]\n",
+ " [-0.2879+0.199j -0. +0.j -0.5347-0.3696j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.06309892090558, -2.75141925090558, -2.3944055809055804]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.054 1.946 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5429+0.3753j -0. +0.j -0.2797-0.1933j]\n",
+ " [-0.5429-0.3753j -0. +0.j -0.2797+0.1933j -0. +0.j ]\n",
+ " [-0. +0.j -0.2797-0.1933j -0. +0.j -0.5429+0.3753j]\n",
+ " [-0.2797+0.1933j -0. +0.j -0.5429-0.3753j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.081726438175611, -2.748853288175611, -2.408228818175611]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5512+0.3809j -0. +0.j -0.2715-0.1876j]\n",
+ " [-0.5512-0.3809j -0. +0.j -0.2715+0.1876j -0. +0.j ]\n",
+ " [-0. +0.j -0.2715-0.1876j -0. +0.j -0.5512+0.3809j]\n",
+ " [-0.2715+0.1876j -0. +0.j -0.5512-0.3809j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.101309018874242, -2.746452488874242, -2.4223247588742423]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.053 1.947 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5594+0.3866j -0. +0.j -0.2632-0.1819j]\n",
+ " [-0.5594-0.3866j -0. +0.j -0.2632+0.1819j -0. +0.j ]\n",
+ " [-0. +0.j -0.2632-0.1819j -0. +0.j -0.5594+0.3866j]\n",
+ " [-0.2632+0.1819j -0. +0.j -0.5594-0.3866j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.121814408788412, -2.7442650787884117, -2.4366849187884116]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.052 1.948 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5676+0.3923j -0. +0.j -0.255 -0.1763j]\n",
+ " [-0.5676-0.3923j -0. +0.j -0.255 +0.1763j -0. +0.j ]\n",
+ " [-0. +0.j -0.255 -0.1763j -0. +0.j -0.5676+0.3923j]\n",
+ " [-0.255 +0.1763j -0. +0.j -0.5676-0.3923j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.14321118694893, -2.74233930694893, -2.45130120694893]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.052 1.948 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -0.77 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5758+0.398j -0. +0.j -0.2468-0.1706j]\n",
+ " [-0.5758-0.398j -0. +0.j -0.2468+0.1706j -0. +0.j ]\n",
+ " [-0. +0.j -0.2468-0.1706j -0. +0.j -0.5758+0.398j ]\n",
+ " [-0.2468+0.1706j -0. +0.j -0.5758-0.398j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.165468879322114, -2.7407232193221143, -2.4661658693221145]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.051 1.949 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2558+0.1567j -0. +0.j -0.5968-0.3657j]\n",
+ " [-0.2558-0.1567j -0. +0.j -0.5968+0.3657j -0. +0.j ]\n",
+ " [-0. +0.j -0.5968-0.3657j -0. +0.j -0.2558+0.1567j]\n",
+ " [-0.5968+0.3657j -0. +0.j -0.2558-0.1567j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.150528954797904, -2.7584478947979045, -2.4605562847979043]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.053 1.947 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2643+0.162j -0. +0.j -0.5883-0.3605j]\n",
+ " [-0.2643-0.162j -0. +0.j -0.5883+0.3605j -0. +0.j ]\n",
+ " [-0. +0.j -0.5883-0.3605j -0. +0.j -0.2643+0.162j ]\n",
+ " [-0.5883+0.3605j -0. +0.j -0.2643-0.162j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.127310561073686, -2.760679851073686, -2.445305951073686]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.054 1.946 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2728+0.1672j -0. +0.j -0.5798-0.3553j]\n",
+ " [-0.2728-0.1672j -0. +0.j -0.5798+0.3553j -0. +0.j ]\n",
+ " [-0. +0.j -0.5798-0.3553j -0. +0.j -0.2728+0.1672j]\n",
+ " [-0.5798+0.3553j -0. +0.j -0.2728-0.1672j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.10494252657192, -2.76323160657192, -2.43029364657192]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2814+0.1724j -0. +0.j -0.5713-0.3501j]\n",
+ " [-0.2814-0.1724j -0. +0.j -0.5713+0.3501j -0. +0.j ]\n",
+ " [-0. +0.j -0.5713-0.3501j -0. +0.j -0.2814+0.1724j]\n",
+ " [-0.5713+0.3501j -0. +0.j -0.2814-0.1724j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.083459863166871, -2.7660543731668708, -2.4155278331668706]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2899+0.1776j -0. +0.j -0.5627-0.3448j]\n",
+ " [-0.2899-0.1776j -0. +0.j -0.5627+0.3448j -0. +0.j ]\n",
+ " [-0. +0.j -0.5627-0.3448j -0. +0.j -0.2899+0.1776j]\n",
+ " [-0.5627+0.3448j -0. +0.j -0.2899-0.1776j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.062899040298946, -2.7690982102989463, -2.401017430298946]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2984+0.1829j -0. +0.j -0.5542-0.3396j]\n",
+ " [-0.2984-0.1829j -0. +0.j -0.5542+0.3396j -0. +0.j ]\n",
+ " [-0. +0.j -0.5542-0.3396j -0. +0.j -0.2984+0.1829j]\n",
+ " [-0.5542+0.3396j -0. +0.j -0.2984-0.1829j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.043297883510303, -2.772312293510303, -2.386771843510303]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.307 +0.1881j -0. +0.j -0.5457-0.3344j]\n",
+ " [-0.307 -0.1881j -0. +0.j -0.5457+0.3344j -0. +0.j ]\n",
+ " [-0. +0.j -0.5457-0.3344j -0. +0.j -0.307 +0.1881j]\n",
+ " [-0.5457+0.3344j -0. +0.j -0.307 -0.1881j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0246954247211395, -2.7756451447211394, -2.3728009847211395]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3155+0.1933j -0. +0.j -0.5372-0.3292j]\n",
+ " [-0.3155-0.1933j -0. +0.j -0.5372+0.3292j -0. +0.j ]\n",
+ " [-0. +0.j -0.5372-0.3292j -0. +0.j -0.3155+0.1933j]\n",
+ " [-0.5372+0.3292j -0. +0.j -0.3155-0.1933j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.007131696998305, -2.779044886998305, -2.3591153069983046]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.059 1.941 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.324 +0.1985j -0. +0.j -0.5286-0.3239j]\n",
+ " [-0.324 -0.1985j -0. +0.j -0.5286+0.3239j -0. +0.j ]\n",
+ " [-0. +0.j -0.5286-0.3239j -0. +0.j -0.324 +0.1985j]\n",
+ " [-0.5286+0.3239j -0. +0.j -0.324 -0.1985j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9906474671789267, -2.782459627178927, -2.345725817178927]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3325+0.2038j -0. +0.j -0.5201-0.3187j]\n",
+ " [-0.3325-0.2038j -0. +0.j -0.5201+0.3187j -0. +0.j ]\n",
+ " [-0. +0.j -0.5201-0.3187j -0. +0.j -0.3325+0.2038j]\n",
+ " [-0.5201+0.3187j -0. +0.j -0.3325-0.2038j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.975283901001751, -2.785837781001751, -2.3326440710017513]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3411+0.209j -0. +0.j -0.5116-0.3135j]\n",
+ " [-0.3411-0.209j -0. +0.j -0.5116+0.3135j -0. +0.j ]\n",
+ " [-0. +0.j -0.5116-0.3135j -0. +0.j -0.3411+0.209j ]\n",
+ " [-0.5116+0.3135j -0. +0.j -0.3411-0.209j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.961082157506853, -2.789128597506853, -2.319882267506853]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3496+0.2142j -0. +0.j -0.5031-0.3083j]\n",
+ " [-0.3496-0.2142j -0. +0.j -0.5031+0.3083j -0. +0.j ]\n",
+ " [-0. +0.j -0.5031-0.3083j -0. +0.j -0.3496+0.2142j]\n",
+ " [-0.5031+0.3083j -0. +0.j -0.3496-0.2142j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.948082912487879, -2.792282582487879, -2.3074531924878787]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.062 1.938 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3581+0.2194j -0. +0.j -0.4945-0.303j ]\n",
+ " [-0.3581-0.2194j -0. +0.j -0.4945+0.303j -0. +0.j ]\n",
+ " [-0. +0.j -0.4945-0.303j -0. +0.j -0.3581+0.2194j]\n",
+ " [-0.4945+0.303j -0. +0.j -0.3581-0.2194j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.936325814740123, -2.7952521247401227, -2.2953702747401232]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.063 1.937 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3666+0.2247j -0. +0.j -0.486 -0.2978j]\n",
+ " [-0.3666-0.2247j -0. +0.j -0.486 +0.2978j -0. +0.j ]\n",
+ " [-0. +0.j -0.486 -0.2978j -0. +0.j -0.3666+0.2247j]\n",
+ " [-0.486 +0.2978j -0. +0.j -0.3666-0.2247j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9258488836452927, -2.7979920536452925, -2.2836475636452924]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.063 1.937 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3752+0.2299j -0. +0.j -0.4775-0.2926j]\n",
+ " [-0.3752-0.2299j -0. +0.j -0.4775+0.2926j -0. +0.j ]\n",
+ " [-0. +0.j -0.4775-0.2926j -0. +0.j -0.3752+0.2299j]\n",
+ " [-0.4775+0.2926j -0. +0.j -0.3752-0.2299j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.916687862022604, -2.800460352022604, -2.272299762022604]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.064 1.936 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3837+0.2351j -0. +0.j -0.469 -0.2874j]\n",
+ " [-0.3837-0.2351j -0. +0.j -0.469 +0.2874j -0. +0.j ]\n",
+ " [-0. +0.j -0.469 -0.2874j -0. +0.j -0.3837+0.2351j]\n",
+ " [-0.469 +0.2874j -0. +0.j -0.3837-0.2351j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.908875543740828, -2.8026187637408277, -2.261342233740828]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.064 1.936 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3922+0.2403j -0. +0.j -0.4604-0.2821j]\n",
+ " [-0.3922-0.2403j -0. +0.j -0.4604+0.2821j -0. +0.j ]\n",
+ " [-0. +0.j -0.4604-0.2821j -0. +0.j -0.3922+0.2403j]\n",
+ " [-0.4604+0.2821j -0. +0.j -0.3922-0.2403j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9024411007538937, -2.8044335407538936, -2.250790930753894]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.065 1.935 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4007+0.2456j -0. +0.j -0.4519-0.2769j]\n",
+ " [-0.4007-0.2456j -0. +0.j -0.4519+0.2769j -0. +0.j ]\n",
+ " [-0. +0.j -0.4519-0.2769j -0. +0.j -0.4007+0.2456j]\n",
+ " [-0.4519+0.2769j -0. +0.j -0.4007-0.2456j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.897409438312235, -2.805876008312235, -2.2406624583122348]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.065 1.935 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4093+0.2508j -0. +0.j -0.4434-0.2717j]\n",
+ " [-0.4093-0.2508j -0. +0.j -0.4434+0.2717j -0. +0.j ]\n",
+ " [-0. +0.j -0.4434-0.2717j -0. +0.j -0.4093+0.2508j]\n",
+ " [-0.4434+0.2717j -0. +0.j -0.4093-0.2508j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.893800609409935, -2.806923199409935, -2.230973979409935]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.065 1.935 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4178+0.256j -0. +0.j -0.4348-0.2665j]\n",
+ " [-0.4178-0.256j -0. +0.j -0.4348+0.2665j -0. +0.j ]\n",
+ " [-0. +0.j -0.4348-0.2665j -0. +0.j -0.4178+0.256j ]\n",
+ " [-0.4348+0.2665j -0. +0.j -0.4178-0.256j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8916293194552467, -2.8075583494552467, -2.221743199455247]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.065 1.935 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4263+0.2612j -0. +0.j -0.4263-0.2612j]\n",
+ " [-0.4263-0.2612j -0. +0.j -0.4263+0.2612j -0. +0.j ]\n",
+ " [-0. +0.j -0.4263-0.2612j -0. +0.j -0.4263+0.2612j]\n",
+ " [-0.4263+0.2612j -0. +0.j -0.4263-0.2612j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.890904549334071, -2.8077712093340708, -2.212988299334071]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.065 1.935 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4348+0.2665j -0. +0.j -0.4178-0.256j ]\n",
+ " [-0.4348-0.2665j -0. +0.j -0.4178+0.256j -0. +0.j ]\n",
+ " [-0. +0.j -0.4178-0.256j -0. +0.j -0.4348+0.2665j]\n",
+ " [-0.4178+0.256j -0. +0.j -0.4348-0.2665j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8916293194552427, -2.8075583494552427, -2.2217431994552426]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.065 1.935 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4434+0.2717j -0. +0.j -0.4093-0.2508j]\n",
+ " [-0.4434-0.2717j -0. +0.j -0.4093+0.2508j -0. +0.j ]\n",
+ " [-0. +0.j -0.4093-0.2508j -0. +0.j -0.4434+0.2717j]\n",
+ " [-0.4093+0.2508j -0. +0.j -0.4434-0.2717j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8938006094099356, -2.8069231994099355, -2.2309739794099355]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.065 1.935 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4519+0.2769j -0. +0.j -0.4007-0.2456j]\n",
+ " [-0.4519-0.2769j -0. +0.j -0.4007+0.2456j -0. +0.j ]\n",
+ " [-0. +0.j -0.4007-0.2456j -0. +0.j -0.4519+0.2769j]\n",
+ " [-0.4007+0.2456j -0. +0.j -0.4519-0.2769j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.897409438312234, -2.805876008312234, -2.240662458312234]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.065 1.935 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4604+0.2821j -0. +0.j -0.3922-0.2403j]\n",
+ " [-0.4604-0.2821j -0. +0.j -0.3922+0.2403j -0. +0.j ]\n",
+ " [-0. +0.j -0.3922-0.2403j -0. +0.j -0.4604+0.2821j]\n",
+ " [-0.3922+0.2403j -0. +0.j -0.4604-0.2821j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.902441100753892, -2.804433540753892, -2.250790930753892]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.065 1.935 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.469 +0.2874j -0. +0.j -0.3837-0.2351j]\n",
+ " [-0.469 -0.2874j -0. +0.j -0.3837+0.2351j -0. +0.j ]\n",
+ " [-0. +0.j -0.3837-0.2351j -0. +0.j -0.469 +0.2874j]\n",
+ " [-0.3837+0.2351j -0. +0.j -0.469 -0.2874j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9088755437408294, -2.8026187637408295, -2.2613422337408293]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.064 1.936 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4775+0.2926j -0. +0.j -0.3752-0.2299j]\n",
+ " [-0.4775-0.2926j -0. +0.j -0.3752+0.2299j -0. +0.j ]\n",
+ " [-0. +0.j -0.3752-0.2299j -0. +0.j -0.4775+0.2926j]\n",
+ " [-0.3752+0.2299j -0. +0.j -0.4775-0.2926j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9166878620226084, -2.8004603520226086, -2.2722997620226084]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.064 1.936 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.486 +0.2978j -0. +0.j -0.3666-0.2247j]\n",
+ " [-0.486 -0.2978j -0. +0.j -0.3666+0.2247j -0. +0.j ]\n",
+ " [-0. +0.j -0.3666-0.2247j -0. +0.j -0.486 +0.2978j]\n",
+ " [-0.3666+0.2247j -0. +0.j -0.486 -0.2978j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9258488836452896, -2.79799205364529, -2.2836475636452898]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.063 1.937 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4945+0.303j -0. +0.j -0.3581-0.2194j]\n",
+ " [-0.4945-0.303j -0. +0.j -0.3581+0.2194j -0. +0.j ]\n",
+ " [-0. +0.j -0.3581-0.2194j -0. +0.j -0.4945+0.303j ]\n",
+ " [-0.3581+0.2194j -0. +0.j -0.4945-0.303j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9363258147401217, -2.795252124740122, -2.2953702747401215]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.063 1.937 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5031+0.3083j -0. +0.j -0.3496-0.2142j]\n",
+ " [-0.5031-0.3083j -0. +0.j -0.3496+0.2142j -0. +0.j ]\n",
+ " [-0. +0.j -0.3496-0.2142j -0. +0.j -0.5031+0.3083j]\n",
+ " [-0.3496+0.2142j -0. +0.j -0.5031-0.3083j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9480829124878785, -2.7922825824878785, -2.3074531924878787]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.062 1.938 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5116+0.3135j -0. +0.j -0.3411-0.209j ]\n",
+ " [-0.5116-0.3135j -0. +0.j -0.3411+0.209j -0. +0.j ]\n",
+ " [-0. +0.j -0.3411-0.209j -0. +0.j -0.5116+0.3135j]\n",
+ " [-0.3411+0.209j -0. +0.j -0.5116-0.3135j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9610821575068527, -2.7891285975068527, -2.319882267506853]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5201+0.3187j -0. +0.j -0.3325-0.2038j]\n",
+ " [-0.5201-0.3187j -0. +0.j -0.3325+0.2038j -0. +0.j ]\n",
+ " [-0. +0.j -0.3325-0.2038j -0. +0.j -0.5201+0.3187j]\n",
+ " [-0.3325+0.2038j -0. +0.j -0.5201-0.3187j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9752839010017476, -2.7858377810017476, -2.3326440710017478]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5286+0.3239j -0. +0.j -0.324 -0.1985j]\n",
+ " [-0.5286-0.3239j -0. +0.j -0.324 +0.1985j -0. +0.j ]\n",
+ " [-0. +0.j -0.324 -0.1985j -0. +0.j -0.5286+0.3239j]\n",
+ " [-0.324 +0.1985j -0. +0.j -0.5286-0.3239j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9906474671789303, -2.7824596271789304, -2.3457258171789306]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5372+0.3292j -0. +0.j -0.3155-0.1933j]\n",
+ " [-0.5372-0.3292j -0. +0.j -0.3155+0.1933j -0. +0.j ]\n",
+ " [-0. +0.j -0.3155-0.1933j -0. +0.j -0.5372+0.3292j]\n",
+ " [-0.3155+0.1933j -0. +0.j -0.5372-0.3292j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.007131696998308, -2.7790448869983084, -2.359115306998308]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.059 1.941 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5457+0.3344j -0. +0.j -0.307 -0.1881j]\n",
+ " [-0.5457-0.3344j -0. +0.j -0.307 +0.1881j -0. +0.j ]\n",
+ " [-0. +0.j -0.307 -0.1881j -0. +0.j -0.5457+0.3344j]\n",
+ " [-0.307 +0.1881j -0. +0.j -0.5457-0.3344j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.024695424721134, -2.775645144721134, -2.372800984721134]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5542+0.3396j -0. +0.j -0.2984-0.1829j]\n",
+ " [-0.5542-0.3396j -0. +0.j -0.2984+0.1829j -0. +0.j ]\n",
+ " [-0. +0.j -0.2984-0.1829j -0. +0.j -0.5542+0.3396j]\n",
+ " [-0.2984+0.1829j -0. +0.j -0.5542-0.3396j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.043297883510299, -2.7723122935102986, -2.3867718435102985]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5627+0.3448j -0. +0.j -0.2899-0.1776j]\n",
+ " [-0.5627-0.3448j -0. +0.j -0.2899+0.1776j -0. +0.j ]\n",
+ " [-0. +0.j -0.2899-0.1776j -0. +0.j -0.5627+0.3448j]\n",
+ " [-0.2899+0.1776j -0. +0.j -0.5627-0.3448j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0628990402989436, -2.7690982102989437, -2.4010174302989435]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5713+0.3501j -0. +0.j -0.2814-0.1724j]\n",
+ " [-0.5713-0.3501j -0. +0.j -0.2814+0.1724j -0. +0.j ]\n",
+ " [-0. +0.j -0.2814-0.1724j -0. +0.j -0.5713+0.3501j]\n",
+ " [-0.2814+0.1724j -0. +0.j -0.5713-0.3501j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.08345986316687, -2.76605437316687, -2.4155278331668697]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5798+0.3553j -0. +0.j -0.2728-0.1672j]\n",
+ " [-0.5798-0.3553j -0. +0.j -0.2728+0.1672j -0. +0.j ]\n",
+ " [-0. +0.j -0.2728-0.1672j -0. +0.j -0.5798+0.3553j]\n",
+ " [-0.2728+0.1672j -0. +0.j -0.5798-0.3553j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.104942526571916, -2.7632316065719165, -2.4302936465719163]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.055 1.945 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5883+0.3605j -0. +0.j -0.2643-0.162j ]\n",
+ " [-0.5883-0.3605j -0. +0.j -0.2643+0.162j -0. +0.j ]\n",
+ " [-0. +0.j -0.2643-0.162j -0. +0.j -0.5883+0.3605j]\n",
+ " [-0.2643+0.162j -0. +0.j -0.5883-0.3605j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.127310561073689, -2.7606798510736894, -2.4453059510736894]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.054 1.946 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -0.7 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5968+0.3657j -0. +0.j -0.2558-0.1567j]\n",
+ " [-0.5968-0.3657j -0. +0.j -0.2558+0.1567j -0. +0.j ]\n",
+ " [-0. +0.j -0.2558-0.1567j -0. +0.j -0.5968+0.3657j]\n",
+ " [-0.2558+0.1567j -0. +0.j -0.5968-0.3657j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.150528954797916, -2.758447894797916, -2.460556284797916]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.053 1.947 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.264+0.1425j -0. +0.j -0.616-0.3324j]\n",
+ " [-0.264-0.1425j -0. +0.j -0.616+0.3324j -0. +0.j ]\n",
+ " [-0. +0.j -0.616-0.3324j -0. +0.j -0.264+0.1425j]\n",
+ " [-0.616+0.3324j -0. +0.j -0.264-0.1425j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.132525275854164, -2.7766626058541637, -2.4538481058541635]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2728+0.1472j -0. +0.j -0.6072-0.3277j]\n",
+ " [-0.2728-0.1472j -0. +0.j -0.6072+0.3277j -0. +0.j ]\n",
+ " [-0. +0.j -0.6072-0.3277j -0. +0.j -0.2728+0.1472j]\n",
+ " [-0.6072+0.3277j -0. +0.j -0.2728-0.1472j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.108110084266151, -2.779513084266151, -2.4381259542661513]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2816+0.152j -0. +0.j -0.5984-0.3229j]\n",
+ " [-0.2816-0.152j -0. +0.j -0.5984+0.3229j -0. +0.j ]\n",
+ " [-0. +0.j -0.5984-0.3229j -0. +0.j -0.2816+0.152j ]\n",
+ " [-0.5984+0.3229j -0. +0.j -0.2816-0.152j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.084526181880703, -2.782706361880703, -2.4226275018807026]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2904+0.1567j -0. +0.j -0.5896-0.3182j]\n",
+ " [-0.2904-0.1567j -0. +0.j -0.5896+0.3182j -0. +0.j ]\n",
+ " [-0. +0.j -0.5896-0.3182j -0. +0.j -0.2904+0.1567j]\n",
+ " [-0.5896+0.3182j -0. +0.j -0.2904-0.1567j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.06181387741998, -2.78619381741998, -2.40736191741998]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2992+0.1615j -0. +0.j -0.5808-0.3134j]\n",
+ " [-0.2992-0.1615j -0. +0.j -0.5808+0.3134j -0. +0.j ]\n",
+ " [-0. +0.j -0.5808-0.3134j -0. +0.j -0.2992+0.1615j]\n",
+ " [-0.5808+0.3134j -0. +0.j -0.2992-0.1615j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.04001568120809, -2.78992437120809, -2.3923389512080906]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.308+0.1662j -0. +0.j -0.572-0.3087j]\n",
+ " [-0.308-0.1662j -0. +0.j -0.572+0.3087j -0. +0.j ]\n",
+ " [-0. +0.j -0.572-0.3087j -0. +0.j -0.308+0.1662j]\n",
+ " [-0.572+0.3087j -0. +0.j -0.308-0.1662j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.019176248674199, -2.7938446886741994, -2.3775689586741993]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.062 1.938 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3168+0.1709j -0. +0.j -0.5632-0.3039j]\n",
+ " [-0.3168-0.1709j -0. +0.j -0.5632+0.3039j -0. +0.j ]\n",
+ " [-0. +0.j -0.5632-0.3039j -0. +0.j -0.3168+0.1709j]\n",
+ " [-0.5632+0.3039j -0. +0.j -0.3168-0.1709j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9993422626837036, -2.7978993926837035, -2.3630629726837036]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.063 1.937 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3256+0.1757j -0. +0.j -0.5544-0.2992j]\n",
+ " [-0.3256-0.1757j -0. +0.j -0.5544+0.2992j -0. +0.j ]\n",
+ " [-0. +0.j -0.5544-0.2992j -0. +0.j -0.3256+0.1757j]\n",
+ " [-0.5544+0.2992j -0. +0.j -0.3256-0.1757j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9805622415013566, -2.8020313815013567, -2.3488327015013564]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.064 1.936 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3344+0.1804j -0. +0.j -0.5456-0.2944j]\n",
+ " [-0.3344-0.1804j -0. +0.j -0.5456+0.2944j -0. +0.j ]\n",
+ " [-0. +0.j -0.5456-0.2944j -0. +0.j -0.3344+0.1804j]\n",
+ " [-0.5456+0.2944j -0. +0.j -0.3344-0.1804j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9628862589190836, -2.8061821789190837, -2.3348906089190837]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.065 1.935 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3432+0.1852j -0. +0.j -0.5368-0.2897j]\n",
+ " [-0.3432-0.1852j -0. +0.j -0.5368+0.2897j -0. +0.j ]\n",
+ " [-0. +0.j -0.5368-0.2897j -0. +0.j -0.3432+0.1852j]\n",
+ " [-0.5368+0.2897j -0. +0.j -0.3432-0.1852j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.946365563802892, -2.8102924538028917, -2.321249903802892]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.066 1.934 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.352+0.1899j -0. +0.j -0.528-0.2849j]\n",
+ " [-0.352-0.1899j -0. +0.j -0.528+0.2849j -0. +0.j ]\n",
+ " [-0. +0.j -0.528-0.2849j -0. +0.j -0.352+0.1899j]\n",
+ " [-0.528+0.2849j -0. +0.j -0.352-0.1899j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9310520883971343, -2.8143025583971344, -2.3079246183971343]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.067 1.933 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3608+0.1947j -0. +0.j -0.5192-0.2802j]\n",
+ " [-0.3608-0.1947j -0. +0.j -0.5192+0.2802j -0. +0.j ]\n",
+ " [-0. +0.j -0.5192-0.2802j -0. +0.j -0.3608+0.1947j]\n",
+ " [-0.5192+0.2802j -0. +0.j -0.3608-0.1947j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.916997838526912, -2.818153208526912, -2.294929618526912]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.068 1.932 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3696+0.1994j -0. +0.j -0.5104-0.2754j]\n",
+ " [-0.3696-0.1994j -0. +0.j -0.5104+0.2754j -0. +0.j ]\n",
+ " [-0. +0.j -0.5104-0.2754j -0. +0.j -0.3696+0.1994j]\n",
+ " [-0.5104+0.2754j -0. +0.j -0.3696-0.1994j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9042541646305695, -2.82178633463057, -2.2822806246305696]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.069 1.931 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3784+0.2042j -0. +0.j -0.5016-0.2707j]\n",
+ " [-0.3784-0.2042j -0. +0.j -0.5016+0.2707j -0. +0.j ]\n",
+ " [-0. +0.j -0.5016-0.2707j -0. +0.j -0.3784+0.2042j]\n",
+ " [-0.5016+0.2707j -0. +0.j -0.3784-0.2042j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.892870920416287, -2.8251459104162873, -2.2699942504162873]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.07 1.93 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3872+0.2089j -0. +0.j -0.4928-0.2659j]\n",
+ " [-0.3872-0.2089j -0. +0.j -0.4928+0.2659j -0. +0.j ]\n",
+ " [-0. +0.j -0.4928-0.2659j -0. +0.j -0.3872+0.2089j]\n",
+ " [-0.4928+0.2659j -0. +0.j -0.3872-0.2089j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8828955256544413, -2.828178975654441, -2.258088025654441]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.071 1.929 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.396+0.2137j -0. +0.j -0.484-0.2612j]\n",
+ " [-0.396-0.2137j -0. +0.j -0.484+0.2612j -0. +0.j ]\n",
+ " [-0. +0.j -0.484-0.2612j -0. +0.j -0.396+0.2137j]\n",
+ " [-0.484+0.2612j -0. +0.j -0.396-0.2137j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8743719605769504, -2.8308366905769504, -2.2465803605769503]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.072 1.928 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4048+0.2184j -0. +0.j -0.4752-0.2564j]\n",
+ " [-0.4048-0.2184j -0. +0.j -0.4752+0.2564j -0. +0.j ]\n",
+ " [-0. +0.j -0.4752-0.2564j -0. +0.j -0.4048+0.2184j]\n",
+ " [-0.4752+0.2564j -0. +0.j -0.4048-0.2184j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8673397304974912, -2.8330753604974914, -2.2354905904974913]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.072 1.928 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4136+0.2232j -0. +0.j -0.4664-0.2517j]\n",
+ " [-0.4136-0.2232j -0. +0.j -0.4664+0.2517j -0. +0.j ]\n",
+ " [-0. +0.j -0.4664-0.2517j -0. +0.j -0.4136+0.2232j]\n",
+ " [-0.4664+0.2517j -0. +0.j -0.4136-0.2232j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.861832849131768, -2.834857529131768, -2.224838919131768]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.073 1.927 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4224+0.2279j -0. +0.j -0.4576-0.2469j]\n",
+ " [-0.4224-0.2279j -0. +0.j -0.4576+0.2469j -0. +0.j ]\n",
+ " [-0. +0.j -0.4576-0.2469j -0. +0.j -0.4224+0.2279j]\n",
+ " [-0.4576+0.2469j -0. +0.j -0.4224-0.2279j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.857878895990585, -2.836152915990585, -2.2146463759905854]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.073 1.927 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4312+0.2327j -0. +0.j -0.4488-0.2422j]\n",
+ " [-0.4312-0.2327j -0. +0.j -0.4488+0.2422j -0. +0.j ]\n",
+ " [-0. +0.j -0.4488-0.2422j -0. +0.j -0.4312+0.2327j]\n",
+ " [-0.4488+0.2422j -0. +0.j -0.4312-0.2327j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.855498205511479, -2.836939245511479, -2.2049347955114786]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.074 1.926 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.44+0.2374j -0. +0.j -0.44-0.2374j]\n",
+ " [-0.44-0.2374j -0. +0.j -0.44+0.2374j -0. +0.j ]\n",
+ " [-0. +0.j -0.44-0.2374j -0. +0.j -0.44+0.2374j]\n",
+ " [-0.44+0.2374j -0. +0.j -0.44-0.2374j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.854703242092836, -2.8372028920928365, -2.195726692092836]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.074 1.926 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4488+0.2422j -0. +0.j -0.4312-0.2327j]\n",
+ " [-0.4488-0.2422j -0. +0.j -0.4312+0.2327j -0. +0.j ]\n",
+ " [-0. +0.j -0.4312-0.2327j -0. +0.j -0.4488+0.2422j]\n",
+ " [-0.4312+0.2327j -0. +0.j -0.4488-0.2422j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8554982055114784, -2.8369392455114784, -2.2049347955114786]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.074 1.926 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4576+0.2469j -0. +0.j -0.4224-0.2279j]\n",
+ " [-0.4576-0.2469j -0. +0.j -0.4224+0.2279j -0. +0.j ]\n",
+ " [-0. +0.j -0.4224-0.2279j -0. +0.j -0.4576+0.2469j]\n",
+ " [-0.4224+0.2279j -0. +0.j -0.4576-0.2469j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.857878895990578, -2.836152915990578, -2.2146463759905783]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.073 1.927 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4664+0.2517j -0. +0.j -0.4136-0.2232j]\n",
+ " [-0.4664-0.2517j -0. +0.j -0.4136+0.2232j -0. +0.j ]\n",
+ " [-0. +0.j -0.4136-0.2232j -0. +0.j -0.4664+0.2517j]\n",
+ " [-0.4136+0.2232j -0. +0.j -0.4664-0.2517j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.861832849131766, -2.834857529131766, -2.224838919131766]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.043 0.073 1.927 1.957]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4752+0.2564j -0. +0.j -0.4048-0.2184j]\n",
+ " [-0.4752-0.2564j -0. +0.j -0.4048+0.2184j -0. +0.j ]\n",
+ " [-0. +0.j -0.4048-0.2184j -0. +0.j -0.4752+0.2564j]\n",
+ " [-0.4048+0.2184j -0. +0.j -0.4752-0.2564j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8673397304974904, -2.8330753604974905, -2.2354905904974904]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.072 1.928 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.484+0.2612j -0. +0.j -0.396-0.2137j]\n",
+ " [-0.484-0.2612j -0. +0.j -0.396+0.2137j -0. +0.j ]\n",
+ " [-0. +0.j -0.396-0.2137j -0. +0.j -0.484+0.2612j]\n",
+ " [-0.396+0.2137j -0. +0.j -0.484-0.2612j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.874371960576947, -2.830836690576947, -2.2465803605769468]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.072 1.928 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4928+0.2659j -0. +0.j -0.3872-0.2089j]\n",
+ " [-0.4928-0.2659j -0. +0.j -0.3872+0.2089j -0. +0.j ]\n",
+ " [-0. +0.j -0.3872-0.2089j -0. +0.j -0.4928+0.2659j]\n",
+ " [-0.3872+0.2089j -0. +0.j -0.4928-0.2659j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8828955256544426, -2.828178975654443, -2.258088025654443]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.071 1.929 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5016+0.2707j -0. +0.j -0.3784-0.2042j]\n",
+ " [-0.5016-0.2707j -0. +0.j -0.3784+0.2042j -0. +0.j ]\n",
+ " [-0. +0.j -0.3784-0.2042j -0. +0.j -0.5016+0.2707j]\n",
+ " [-0.3784+0.2042j -0. +0.j -0.5016-0.2707j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.892870920416283, -2.825145910416283, -2.269994250416283]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.07 1.93 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5104+0.2754j -0. +0.j -0.3696-0.1994j]\n",
+ " [-0.5104-0.2754j -0. +0.j -0.3696+0.1994j -0. +0.j ]\n",
+ " [-0. +0.j -0.3696-0.1994j -0. +0.j -0.5104+0.2754j]\n",
+ " [-0.3696+0.1994j -0. +0.j -0.5104-0.2754j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.904254164630567, -2.821786334630567, -2.282280624630567]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.069 1.931 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5192+0.2802j -0. +0.j -0.3608-0.1947j]\n",
+ " [-0.5192-0.2802j -0. +0.j -0.3608+0.1947j -0. +0.j ]\n",
+ " [-0. +0.j -0.3608-0.1947j -0. +0.j -0.5192+0.2802j]\n",
+ " [-0.3608+0.1947j -0. +0.j -0.5192-0.2802j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9169978385269157, -2.8181532085269154, -2.2949296185269157]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.068 1.932 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.528+0.2849j -0. +0.j -0.352-0.1899j]\n",
+ " [-0.528-0.2849j -0. +0.j -0.352+0.1899j -0. +0.j ]\n",
+ " [-0. +0.j -0.352-0.1899j -0. +0.j -0.528+0.2849j]\n",
+ " [-0.352+0.1899j -0. +0.j -0.528-0.2849j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9310520883971365, -2.814302558397136, -2.3079246183971365]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.067 1.933 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5368+0.2897j -0. +0.j -0.3432-0.1852j]\n",
+ " [-0.5368-0.2897j -0. +0.j -0.3432+0.1852j -0. +0.j ]\n",
+ " [-0. +0.j -0.3432-0.1852j -0. +0.j -0.5368+0.2897j]\n",
+ " [-0.3432+0.1852j -0. +0.j -0.5368-0.2897j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9463655638028916, -2.8102924538028917, -2.3212499038028915]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.066 1.934 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5456+0.2944j -0. +0.j -0.3344-0.1804j]\n",
+ " [-0.5456-0.2944j -0. +0.j -0.3344+0.1804j -0. +0.j ]\n",
+ " [-0. +0.j -0.3344-0.1804j -0. +0.j -0.5456+0.2944j]\n",
+ " [-0.3344+0.1804j -0. +0.j -0.5456-0.2944j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9628862589190796, -2.8061821789190797, -2.3348906089190797]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.065 1.935 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5544+0.2992j -0. +0.j -0.3256-0.1757j]\n",
+ " [-0.5544-0.2992j -0. +0.j -0.3256+0.1757j -0. +0.j ]\n",
+ " [-0. +0.j -0.3256-0.1757j -0. +0.j -0.5544+0.2992j]\n",
+ " [-0.3256+0.1757j -0. +0.j -0.5544-0.2992j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.980562241501359, -2.802031381501359, -2.348832701501359]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.064 1.936 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5632+0.3039j -0. +0.j -0.3168-0.1709j]\n",
+ " [-0.5632-0.3039j -0. +0.j -0.3168+0.1709j -0. +0.j ]\n",
+ " [-0. +0.j -0.3168-0.1709j -0. +0.j -0.5632+0.3039j]\n",
+ " [-0.3168+0.1709j -0. +0.j -0.5632-0.3039j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9993422626837005, -2.797899392683701, -2.3630629726837005]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.063 1.937 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.572+0.3087j -0. +0.j -0.308-0.1662j]\n",
+ " [-0.572-0.3087j -0. +0.j -0.308+0.1662j -0. +0.j ]\n",
+ " [-0. +0.j -0.308-0.1662j -0. +0.j -0.572+0.3087j]\n",
+ " [-0.308+0.1662j -0. +0.j -0.572-0.3087j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0191762486742055, -2.7938446886742057, -2.3775689586742055]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.062 1.938 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5808+0.3134j -0. +0.j -0.2992-0.1615j]\n",
+ " [-0.5808-0.3134j -0. +0.j -0.2992+0.1615j -0. +0.j ]\n",
+ " [-0. +0.j -0.2992-0.1615j -0. +0.j -0.5808+0.3134j]\n",
+ " [-0.2992+0.1615j -0. +0.j -0.5808-0.3134j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.040015681208095, -2.7899243712080946, -2.392338951208095]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5896+0.3182j -0. +0.j -0.2904-0.1567j]\n",
+ " [-0.5896-0.3182j -0. +0.j -0.2904+0.1567j -0. +0.j ]\n",
+ " [-0. +0.j -0.2904-0.1567j -0. +0.j -0.5896+0.3182j]\n",
+ " [-0.2904+0.1567j -0. +0.j -0.5896-0.3182j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0618138774199855, -2.7861938174199854, -2.407361917419985]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5984+0.3229j -0. +0.j -0.2816-0.152j ]\n",
+ " [-0.5984-0.3229j -0. +0.j -0.2816+0.152j -0. +0.j ]\n",
+ " [-0. +0.j -0.2816-0.152j -0. +0.j -0.5984+0.3229j]\n",
+ " [-0.2816+0.152j -0. +0.j -0.5984-0.3229j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.084526181880705, -2.7827063618807046, -2.4226275018807044]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.058 1.942 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.6072+0.3277j -0. +0.j -0.2728-0.1472j]\n",
+ " [-0.6072-0.3277j -0. +0.j -0.2728+0.1472j -0. +0.j ]\n",
+ " [-0. +0.j -0.2728-0.1472j -0. +0.j -0.6072+0.3277j]\n",
+ " [-0.2728+0.1472j -0. +0.j -0.6072-0.3277j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.108110084266149, -2.7795130842661484, -2.4381259542661486]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.057 1.943 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -0.63 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.616+0.3324j -0. +0.j -0.264-0.1425j]\n",
+ " [-0.616-0.3324j -0. +0.j -0.264+0.1425j -0. +0.j ]\n",
+ " [-0. +0.j -0.264-0.1425j -0. +0.j -0.616+0.3324j]\n",
+ " [-0.264+0.1425j -0. +0.j -0.616-0.3324j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.132525275854163, -2.776662605854163, -2.4538481058541626]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.056 1.944 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2714+0.1277j -0. +0.j -0.6334-0.298j ]\n",
+ " [-0.2714-0.1277j -0. +0.j -0.6334+0.298j -0. +0.j ]\n",
+ " [-0. +0.j -0.6334-0.298j -0. +0.j -0.2714+0.1277j]\n",
+ " [-0.6334+0.298j -0. +0.j -0.2714-0.1277j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.112103192075584, -2.7937924720755842, -2.446309122075584]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2805+0.132j -0. +0.j -0.6243-0.2938j]\n",
+ " [-0.2805-0.132j -0. +0.j -0.6243+0.2938j -0. +0.j ]\n",
+ " [-0. +0.j -0.6243-0.2938j -0. +0.j -0.2805+0.132j ]\n",
+ " [-0.6243+0.2938j -0. +0.j -0.2805-0.132j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.086275532732673, -2.797198552732673, -2.430042292732673]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2895+0.1362j -0. +0.j -0.6153-0.2895j]\n",
+ " [-0.2895-0.1362j -0. +0.j -0.6153+0.2895j -0. +0.j ]\n",
+ " [-0. +0.j -0.6153-0.2895j -0. +0.j -0.2895+0.1362j]\n",
+ " [-0.6153+0.2895j -0. +0.j -0.2895-0.1362j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.061247867810339, -2.800987157810339, -2.4139802778103387]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.062 1.938 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2986+0.1405j -0. +0.j -0.6062-0.2853j]\n",
+ " [-0.2986-0.1405j -0. +0.j -0.6062+0.2853j -0. +0.j ]\n",
+ " [-0. +0.j -0.6062-0.2853j -0. +0.j -0.2986+0.1405j]\n",
+ " [-0.6062+0.2853j -0. +0.j -0.2986-0.1405j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.037066044046646, -2.8051118440466456, -2.398132754046646]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.064 1.936 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3076+0.1448j -0. +0.j -0.5972-0.281j ]\n",
+ " [-0.3076-0.1448j -0. +0.j -0.5972+0.281j -0. +0.j ]\n",
+ " [-0. +0.j -0.5972-0.281j -0. +0.j -0.3076+0.1448j]\n",
+ " [-0.5972+0.281j -0. +0.j -0.3076-0.1448j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.013779119330111, -2.8095220093301108, -2.382510149330111]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.065 1.935 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3167+0.149j -0. +0.j -0.5881-0.2768j]\n",
+ " [-0.3167-0.149j -0. +0.j -0.5881+0.2768j -0. +0.j ]\n",
+ " [-0. +0.j -0.5881-0.2768j -0. +0.j -0.3167+0.149j ]\n",
+ " [-0.5881+0.2768j -0. +0.j -0.3167-0.149j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.99143941115734, -2.8141628711573397, -2.36712364115734]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.067 1.933 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3257+0.1533j -0. +0.j -0.5791-0.2725j]\n",
+ " [-0.3257-0.1533j -0. +0.j -0.5791+0.2725j -0. +0.j ]\n",
+ " [-0. +0.j -0.5791-0.2725j -0. +0.j -0.3257+0.1533j]\n",
+ " [-0.5791+0.2725j -0. +0.j -0.3257-0.1533j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9701024751311444, -2.8189756051311443, -2.3519852451311447]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.069 1.931 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3348+0.1575j -0. +0.j -0.57 -0.2682j]\n",
+ " [-0.3348-0.1575j -0. +0.j -0.57 +0.2682j -0. +0.j ]\n",
+ " [-0. +0.j -0.57 -0.2682j -0. +0.j -0.3348+0.1575j]\n",
+ " [-0.57 +0.2682j -0. +0.j -0.3348-0.1575j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.949826991170162, -2.8238975611701616, -2.3371078811701618]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.07 1.93 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3438+0.1618j -0. +0.j -0.561 -0.264j ]\n",
+ " [-0.3438-0.1618j -0. +0.j -0.561 +0.264j -0. +0.j ]\n",
+ " [-0. +0.j -0.561 -0.264j -0. +0.j -0.3438+0.1618j]\n",
+ " [-0.561 +0.264j -0. +0.j -0.3438-0.1618j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9306745323125587, -2.8288626623125586, -2.322505412312559]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.072 1.928 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3529+0.1661j -0. +0.j -0.5519-0.2597j]\n",
+ " [-0.3529-0.1661j -0. +0.j -0.5519+0.2597j -0. +0.j ]\n",
+ " [-0. +0.j -0.5519-0.2597j -0. +0.j -0.3529+0.1661j]\n",
+ " [-0.5519+0.2597j -0. +0.j -0.3529-0.1661j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9127091893132766, -2.8338018793132767, -2.3081927193132765]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.073 1.927 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3619+0.1703j -0. +0.j -0.5429-0.2555j]\n",
+ " [-0.3619-0.1703j -0. +0.j -0.5429+0.2555j -0. +0.j ]\n",
+ " [-0. +0.j -0.5429-0.2555j -0. +0.j -0.3619+0.1703j]\n",
+ " [-0.5429+0.2555j -0. +0.j -0.3619-0.1703j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8959970244730022, -2.8386439444730023, -2.294185764473002]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.075 1.925 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.371 +0.1746j -0. +0.j -0.5338-0.2512j]\n",
+ " [-0.371 -0.1746j -0. +0.j -0.5338+0.2512j -0. +0.j ]\n",
+ " [-0. +0.j -0.5338-0.2512j -0. +0.j -0.371 +0.1746j]\n",
+ " [-0.5338+0.2512j -0. +0.j -0.371 -0.1746j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.880605331273068, -2.843316241273068, -2.2805016712730684]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.077 1.923 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.38 +0.1788j -0. +0.j -0.5248-0.247j ]\n",
+ " [-0.38 -0.1788j -0. +0.j -0.5248+0.247j -0. +0.j ]\n",
+ " [-0. +0.j -0.5248-0.247j -0. +0.j -0.38 +0.1788j]\n",
+ " [-0.5248+0.247j -0. +0.j -0.38 -0.1788j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.866601683440524, -2.847745893440524, -2.2671587334405237]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.078 1.922 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3891+0.1831j -0. +0.j -0.5158-0.2427j]\n",
+ " [-0.3891-0.1831j -0. +0.j -0.5158+0.2427j -0. +0.j ]\n",
+ " [-0. +0.j -0.5158-0.2427j -0. +0.j -0.3891+0.1831j]\n",
+ " [-0.5158+0.2427j -0. +0.j -0.3891-0.1831j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8540527688823563, -2.851861088882356, -2.2541765288823563]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.079 1.921 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3981+0.1873j -0. +0.j -0.5067-0.2384j]\n",
+ " [-0.3981-0.1873j -0. +0.j -0.5067+0.2384j -0. +0.j ]\n",
+ " [-0. +0.j -0.5067-0.2384j -0. +0.j -0.3981+0.1873j]\n",
+ " [-0.5067+0.2384j -0. +0.j -0.3981-0.1873j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.84302302087533, -2.85559252087533, -2.24157590087533]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.081 1.919 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4072+0.1916j -0. +0.j -0.4977-0.2342j]\n",
+ " [-0.4072-0.1916j -0. +0.j -0.4977+0.2342j -0. +0.j ]\n",
+ " [-0. +0.j -0.4977-0.2342j -0. +0.j -0.4072+0.1916j]\n",
+ " [-0.4977+0.2342j -0. +0.j -0.4072-0.1916j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8335730804940824, -2.8588751204940825, -2.2293790504940825]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.082 1.918 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4162+0.1959j -0. +0.j -0.4886-0.2299j]\n",
+ " [-0.4162-0.1959j -0. +0.j -0.4886+0.2299j -0. +0.j ]\n",
+ " [-0. +0.j -0.4886-0.2299j -0. +0.j -0.4162+0.1959j]\n",
+ " [-0.4886+0.2299j -0. +0.j -0.4162-0.1959j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8257581488206718, -2.8616497388206716, -2.217609498820672]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.083 1.917 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4253+0.2001j -0. +0.j -0.4796-0.2257j]\n",
+ " [-0.4253-0.2001j -0. +0.j -0.4796+0.2257j -0. +0.j ]\n",
+ " [-0. +0.j -0.4796-0.2257j -0. +0.j -0.4253+0.2001j]\n",
+ " [-0.4796+0.2257j -0. +0.j -0.4253-0.2001j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.819626311963116, -2.863864941963116, -2.206292101963116]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.084 1.916 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4343+0.2044j -0. +0.j -0.4705-0.2214j]\n",
+ " [-0.4343-0.2044j -0. +0.j -0.4705+0.2214j -0. +0.j ]\n",
+ " [-0. +0.j -0.4705-0.2214j -0. +0.j -0.4343+0.2044j]\n",
+ " [-0.4705+0.2214j -0. +0.j -0.4343-0.2044j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8152169421166167, -2.8654786721166166, -2.1954530121166167]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.084 1.916 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4434+0.2086j -0. +0.j -0.4615-0.2171j]\n",
+ " [-0.4434-0.2086j -0. +0.j -0.4615+0.2171j -0. +0.j ]\n",
+ " [-0. +0.j -0.4615-0.2171j -0. +0.j -0.4434+0.2086j]\n",
+ " [-0.4615+0.2171j -0. +0.j -0.4434-0.2086j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8125592891409505, -2.8664597391409505, -2.1851196091409504]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.085 1.915 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4524+0.2129j -0. +0.j -0.4524-0.2129j]\n",
+ " [-0.4524-0.2129j -0. +0.j -0.4524+0.2129j -0. +0.j ]\n",
+ " [-0. +0.j -0.4524-0.2129j -0. +0.j -0.4524+0.2129j]\n",
+ " [-0.4524+0.2129j -0. +0.j -0.4524-0.2129j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8116713753370686, -2.8667889253370684, -2.175320415337069]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.085 1.915 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4615+0.2171j -0. +0.j -0.4434-0.2086j]\n",
+ " [-0.4615-0.2171j -0. +0.j -0.4434+0.2086j -0. +0.j ]\n",
+ " [-0. +0.j -0.4434-0.2086j -0. +0.j -0.4615+0.2171j]\n",
+ " [-0.4434+0.2086j -0. +0.j -0.4615-0.2171j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.812559289140949, -2.866459739140949, -2.1851196091409495]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.085 1.915 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4705+0.2214j -0. +0.j -0.4343-0.2044j]\n",
+ " [-0.4705-0.2214j -0. +0.j -0.4343+0.2044j -0. +0.j ]\n",
+ " [-0. +0.j -0.4343-0.2044j -0. +0.j -0.4705+0.2214j]\n",
+ " [-0.4343+0.2044j -0. +0.j -0.4705-0.2214j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.81521694211662, -2.86547867211662, -2.1954530121166203]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.084 1.916 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4796+0.2257j -0. +0.j -0.4253-0.2001j]\n",
+ " [-0.4796-0.2257j -0. +0.j -0.4253+0.2001j -0. +0.j ]\n",
+ " [-0. +0.j -0.4253-0.2001j -0. +0.j -0.4796+0.2257j]\n",
+ " [-0.4253+0.2001j -0. +0.j -0.4796-0.2257j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.819626311963119, -2.8638649419631186, -2.2062921019631188]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.084 1.916 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4886+0.2299j -0. +0.j -0.4162-0.1959j]\n",
+ " [-0.4886-0.2299j -0. +0.j -0.4162+0.1959j -0. +0.j ]\n",
+ " [-0. +0.j -0.4162-0.1959j -0. +0.j -0.4886+0.2299j]\n",
+ " [-0.4162+0.1959j -0. +0.j -0.4886-0.2299j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.825758148820668, -2.8616497388206676, -2.217609498820668]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.083 1.917 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4977+0.2342j -0. +0.j -0.4072-0.1916j]\n",
+ " [-0.4977-0.2342j -0. +0.j -0.4072+0.1916j -0. +0.j ]\n",
+ " [-0. +0.j -0.4072-0.1916j -0. +0.j -0.4977+0.2342j]\n",
+ " [-0.4072+0.1916j -0. +0.j -0.4977-0.2342j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.83357308049408, -2.8588751204940803, -2.2293790504940802]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.082 1.918 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5067+0.2384j -0. +0.j -0.3981-0.1873j]\n",
+ " [-0.5067-0.2384j -0. +0.j -0.3981+0.1873j -0. +0.j ]\n",
+ " [-0. +0.j -0.3981-0.1873j -0. +0.j -0.5067+0.2384j]\n",
+ " [-0.3981+0.1873j -0. +0.j -0.5067-0.2384j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8430230208753318, -2.855592520875332, -2.2415759008753318]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.081 1.919 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5158+0.2427j -0. +0.j -0.3891-0.1831j]\n",
+ " [-0.5158-0.2427j -0. +0.j -0.3891+0.1831j -0. +0.j ]\n",
+ " [-0. +0.j -0.3891-0.1831j -0. +0.j -0.5158+0.2427j]\n",
+ " [-0.3891+0.1831j -0. +0.j -0.5158-0.2427j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.854052768882357, -2.851861088882357, -2.254176528882357]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.079 1.921 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5248+0.247j -0. +0.j -0.38 -0.1788j]\n",
+ " [-0.5248-0.247j -0. +0.j -0.38 +0.1788j -0. +0.j ]\n",
+ " [-0. +0.j -0.38 -0.1788j -0. +0.j -0.5248+0.247j ]\n",
+ " [-0.38 +0.1788j -0. +0.j -0.5248-0.247j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8666016834405257, -2.8477458934405258, -2.2671587334405254]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.078 1.922 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5338+0.2512j -0. +0.j -0.371 -0.1746j]\n",
+ " [-0.5338-0.2512j -0. +0.j -0.371 +0.1746j -0. +0.j ]\n",
+ " [-0. +0.j -0.371 -0.1746j -0. +0.j -0.5338+0.2512j]\n",
+ " [-0.371 +0.1746j -0. +0.j -0.5338-0.2512j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8806053312730717, -2.8433162412730715, -2.280501671273072]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.077 1.923 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5429+0.2555j -0. +0.j -0.3619-0.1703j]\n",
+ " [-0.5429-0.2555j -0. +0.j -0.3619+0.1703j -0. +0.j ]\n",
+ " [-0. +0.j -0.3619-0.1703j -0. +0.j -0.5429+0.2555j]\n",
+ " [-0.3619+0.1703j -0. +0.j -0.5429-0.2555j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8959970244730098, -2.83864394447301, -2.29418576447301]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.075 1.925 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6099999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5519+0.2597j -0. +0.j -0.3529-0.1661j]\n",
+ " [-0.5519-0.2597j -0. +0.j -0.3529+0.1661j -0. +0.j ]\n",
+ " [-0. +0.j -0.3529-0.1661j -0. +0.j -0.5519+0.2597j]\n",
+ " [-0.3529+0.1661j -0. +0.j -0.5519-0.2597j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9127091893132744, -2.8338018793132744, -2.3081927193132743]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.073 1.927 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6199999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.561 +0.264j -0. +0.j -0.3438-0.1618j]\n",
+ " [-0.561 -0.264j -0. +0.j -0.3438+0.1618j -0. +0.j ]\n",
+ " [-0. +0.j -0.3438-0.1618j -0. +0.j -0.561 +0.264j ]\n",
+ " [-0.3438+0.1618j -0. +0.j -0.561 -0.264j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9306745323125654, -2.8288626623125657, -2.3225054123125655]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.072 1.928 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6299999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.57 +0.2682j -0. +0.j -0.3348-0.1575j]\n",
+ " [-0.57 -0.2682j -0. +0.j -0.3348+0.1575j -0. +0.j ]\n",
+ " [-0. +0.j -0.3348-0.1575j -0. +0.j -0.57 +0.2682j]\n",
+ " [-0.3348+0.1575j -0. +0.j -0.57 -0.2682j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9498269911701565, -2.8238975611701562, -2.3371078811701564]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.07 1.93 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6399999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5791+0.2725j -0. +0.j -0.3257-0.1533j]\n",
+ " [-0.5791-0.2725j -0. +0.j -0.3257+0.1533j -0. +0.j ]\n",
+ " [-0. +0.j -0.3257-0.1533j -0. +0.j -0.5791+0.2725j]\n",
+ " [-0.3257+0.1533j -0. +0.j -0.5791-0.2725j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9701024751311444, -2.8189756051311443, -2.3519852451311447]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.069 1.931 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6499999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5881+0.2768j -0. +0.j -0.3167-0.149j ]\n",
+ " [-0.5881-0.2768j -0. +0.j -0.3167+0.149j -0. +0.j ]\n",
+ " [-0. +0.j -0.3167-0.149j -0. +0.j -0.5881+0.2768j]\n",
+ " [-0.3167+0.149j -0. +0.j -0.5881-0.2768j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.99143941115734, -2.8141628711573397, -2.36712364115734]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.067 1.933 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6599999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5972+0.281j -0. +0.j -0.3076-0.1448j]\n",
+ " [-0.5972-0.281j -0. +0.j -0.3076+0.1448j -0. +0.j ]\n",
+ " [-0. +0.j -0.3076-0.1448j -0. +0.j -0.5972+0.281j ]\n",
+ " [-0.3076+0.1448j -0. +0.j -0.5972-0.281j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.01377911933011, -2.80952200933011, -2.38251014933011]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.065 1.935 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6699999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.6062+0.2853j -0. +0.j -0.2986-0.1405j]\n",
+ " [-0.6062-0.2853j -0. +0.j -0.2986+0.1405j -0. +0.j ]\n",
+ " [-0. +0.j -0.2986-0.1405j -0. +0.j -0.6062+0.2853j]\n",
+ " [-0.2986+0.1405j -0. +0.j -0.6062-0.2853j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.037066044046651, -2.805111844046651, -2.3981327540466513]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.064 1.936 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.6799999999999999 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.6153+0.2895j -0. +0.j -0.2895-0.1362j]\n",
+ " [-0.6153-0.2895j -0. +0.j -0.2895+0.1362j -0. +0.j ]\n",
+ " [-0. +0.j -0.2895-0.1362j -0. +0.j -0.6153+0.2895j]\n",
+ " [-0.2895+0.1362j -0. +0.j -0.6153-0.2895j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.06124786781033, -2.8009871578103303, -2.41398027781033]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.062 1.938 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.69 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.6243+0.2938j -0. +0.j -0.2805-0.132j ]\n",
+ " [-0.6243-0.2938j -0. +0.j -0.2805+0.132j -0. +0.j ]\n",
+ " [-0. +0.j -0.2805-0.132j -0. +0.j -0.6243+0.2938j]\n",
+ " [-0.2805+0.132j -0. +0.j -0.6243-0.2938j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.086275532732678, -2.797198552732678, -2.4300422927326784]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.061 1.939 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.7 \n",
+ "\n",
+ "phi/pi = -0.56 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.6334+0.298j -0. +0.j -0.2714-0.1277j]\n",
+ " [-0.6334-0.298j -0. +0.j -0.2714+0.1277j -0. +0.j ]\n",
+ " [-0. +0.j -0.2714-0.1277j -0. +0.j -0.6334+0.298j ]\n",
+ " [-0.2714+0.1277j -0. +0.j -0.6334-0.298j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.112103192075584, -2.7937924720755842, -2.446309122075584]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.044 0.06 1.94 1.956]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.3 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2781+0.1126j -0. +0.j -0.6488-0.2628j]\n",
+ " [-0.2781-0.1126j -0. +0.j -0.6488+0.2628j -0. +0.j ]\n",
+ " [-0. +0.j -0.6488-0.2628j -0. +0.j -0.2781+0.1126j]\n",
+ " [-0.6488+0.2628j -0. +0.j -0.2781-0.1126j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.090064273094892, -2.8085641730948927, -2.4382595630948924]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.063 1.937 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.31 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2873+0.1164j -0. +0.j -0.6395-0.259j ]\n",
+ " [-0.2873-0.1164j -0. +0.j -0.6395+0.259j -0. +0.j ]\n",
+ " [-0. +0.j -0.6395-0.259j -0. +0.j -0.2873+0.1164j]\n",
+ " [-0.6395+0.259j -0. +0.j -0.2873-0.1164j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.0626421960912, -2.8123938860911997, -2.4213934460911997]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.065 1.935 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.2966+0.1201j -0. +0.j -0.6303-0.2553j]\n",
+ " [-0.2966-0.1201j -0. +0.j -0.6303+0.2553j -0. +0.j ]\n",
+ " [-0. +0.j -0.6303-0.2553j -0. +0.j -0.2966+0.1201j]\n",
+ " [-0.6303+0.2553j -0. +0.j -0.2966-0.1201j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.035972845160802, -2.816664515160802, -2.4047083151608017]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.067 1.933 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.32999999999999996 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3059+0.1239j -0. +0.j -0.621 -0.2515j]\n",
+ " [-0.3059-0.1239j -0. +0.j -0.621 +0.2515j -0. +0.j ]\n",
+ " [-0. +0.j -0.621 -0.2515j -0. +0.j -0.3059+0.1239j]\n",
+ " [-0.621 +0.2515j -0. +0.j -0.3059-0.1239j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-4.010107039771467, -2.8213356797714666, -2.3882140397714666]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.069 1.931 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.33999999999999997 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3151+0.1276j -0. +0.j -0.6117-0.2478j]\n",
+ " [-0.3151-0.1276j -0. +0.j -0.6117+0.2478j -0. +0.j ]\n",
+ " [-0. +0.j -0.6117-0.2478j -0. +0.j -0.3151+0.1276j]\n",
+ " [-0.6117+0.2478j -0. +0.j -0.3151-0.1276j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9851000638404948, -2.8263607138404945, -2.3719213338404947]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.071 1.929 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.35 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3244+0.1314j -0. +0.j -0.6025-0.244j ]\n",
+ " [-0.3244-0.1314j -0. +0.j -0.6025+0.244j -0. +0.j ]\n",
+ " [-0. +0.j -0.6025-0.244j -0. +0.j -0.3244+0.1314j]\n",
+ " [-0.6025+0.244j -0. +0.j -0.3244-0.1314j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9610119109755066, -2.8316862809755063, -2.355841830975507]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.073 1.927 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.36 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3337+0.1351j -0. +0.j -0.5932-0.2403j]\n",
+ " [-0.3337-0.1351j -0. +0.j -0.5932+0.2403j -0. +0.j ]\n",
+ " [-0. +0.j -0.5932-0.2403j -0. +0.j -0.3337+0.1351j]\n",
+ " [-0.5932+0.2403j -0. +0.j -0.3337-0.1351j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.937907467258466, -2.837252237258466, -2.339988167258466]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.075 1.925 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.37 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3429+0.1389j -0. +0.j -0.5839-0.2365j]\n",
+ " [-0.3429-0.1389j -0. +0.j -0.5839+0.2365j -0. +0.j ]\n",
+ " [-0. +0.j -0.5839-0.2365j -0. +0.j -0.3429+0.1389j]\n",
+ " [-0.5839+0.2365j -0. +0.j -0.3429-0.1389j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.9158565981993476, -2.842991528199348, -2.3243740881993475]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.078 1.922 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3522+0.1427j -0. +0.j -0.5747-0.2328j]\n",
+ " [-0.3522-0.1427j -0. +0.j -0.5747+0.2328j -0. +0.j ]\n",
+ " [-0. +0.j -0.5747-0.2328j -0. +0.j -0.3522+0.1427j]\n",
+ " [-0.5747+0.2328j -0. +0.j -0.3522-0.1427j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8949340982773237, -2.8488304182773234, -2.3090145682773238]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.08 1.92 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.38999999999999996 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3615+0.1464j -0. +0.j -0.5654-0.229j ]\n",
+ " [-0.3615-0.1464j -0. +0.j -0.5654+0.229j -0. +0.j ]\n",
+ " [-0. +0.j -0.5654-0.229j -0. +0.j -0.3615+0.1464j]\n",
+ " [-0.5654+0.229j -0. +0.j -0.3615-0.1464j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.875219453451409, -2.8546888534514085, -2.293925853451409]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.082 1.918 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.39999999999999997 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3707+0.1502j -0. +0.j -0.5561-0.2252j]\n",
+ " [-0.3707-0.1502j -0. +0.j -0.5561+0.2252j -0. +0.j ]\n",
+ " [-0. +0.j -0.5561-0.2252j -0. +0.j -0.3707+0.1502j]\n",
+ " [-0.5561+0.2252j -0. +0.j -0.3707-0.1502j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8567963605451827, -2.8604812205451826, -2.279125630545183]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.085 1.915 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.41 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.38 +0.1539j -0. +0.j -0.5468-0.2215j]\n",
+ " [-0.38 -0.1539j -0. +0.j -0.5468+0.2215j -0. +0.j ]\n",
+ " [-0. +0.j -0.5468-0.2215j -0. +0.j -0.38 +0.1539j]\n",
+ " [-0.5468+0.2215j -0. +0.j -0.38 -0.1539j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8397519445637016, -2.8661173045637014, -2.2646331045637016]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.087 1.913 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3893+0.1577j -0. +0.j -0.5376-0.2177j]\n",
+ " [-0.3893-0.1577j -0. +0.j -0.5376+0.2177j -0. +0.j ]\n",
+ " [-0. +0.j -0.5376-0.2177j -0. +0.j -0.3893+0.1577j]\n",
+ " [-0.5376+0.2177j -0. +0.j -0.3893-0.1577j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8241756185328906, -2.8715037985328906, -2.250469118532891]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.089 1.911 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.42999999999999994 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.3985+0.1614j -0. +0.j -0.5283-0.214j ]\n",
+ " [-0.3985-0.1614j -0. +0.j -0.5283+0.214j -0. +0.j ]\n",
+ " [-0. +0.j -0.5283-0.214j -0. +0.j -0.3985+0.1614j]\n",
+ " [-0.5283+0.214j -0. +0.j -0.3985-0.1614j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8101575435335056, -2.8765460535335055, -2.2366562735335056]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.092 1.908 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.43999999999999995 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4078+0.1652j -0. +0.j -0.519 -0.2102j]\n",
+ " [-0.4078-0.1652j -0. +0.j -0.519 +0.2102j -0. +0.j ]\n",
+ " [-0. +0.j -0.519 -0.2102j -0. +0.j -0.4078+0.1652j]\n",
+ " [-0.519 +0.2102j -0. +0.j -0.4078-0.1652j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.7977866721901012, -2.8811503821901012, -2.2232190421901015]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.094 1.906 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.44999999999999996 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4171+0.1689j -0. +0.j -0.5098-0.2065j]\n",
+ " [-0.4171-0.1689j -0. +0.j -0.5098+0.2065j -0. +0.j ]\n",
+ " [-0. +0.j -0.5098-0.2065j -0. +0.j -0.4171+0.1689j]\n",
+ " [-0.5098+0.2065j -0. +0.j -0.4171-0.1689j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.787148398627024, -2.885226648627024, -2.2101838186270237]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.096 1.904 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.45999999999999996 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4264+0.1727j -0. +0.j -0.5005-0.2027j]\n",
+ " [-0.4264-0.1727j -0. +0.j -0.5005+0.2027j -0. +0.j ]\n",
+ " [-0. +0.j -0.5005-0.2027j -0. +0.j -0.4264+0.1727j]\n",
+ " [-0.5005+0.2027j -0. +0.j -0.4264-0.1727j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.778321890740698, -2.8886912107406983, -2.2068523507406983]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.097 1.903 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.47 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4356+0.1764j -0. +0.j -0.4912-0.199j ]\n",
+ " [-0.4356-0.1764j -0. +0.j -0.4912+0.199j -0. +0.j ]\n",
+ " [-0. +0.j -0.4912-0.199j -0. +0.j -0.4356+0.1764j]\n",
+ " [-0.4912+0.199j -0. +0.j -0.4356-0.1764j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.7713772413553874, -2.8914699813553875, -2.2079335613553877]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.099 1.901 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.48 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4449+0.1802j -0. +0.j -0.482 -0.1952j]\n",
+ " [-0.4449-0.1802j -0. +0.j -0.482 +0.1952j -0. +0.j ]\n",
+ " [-0. +0.j -0.482 -0.1952j -0. +0.j -0.4449+0.1802j]\n",
+ " [-0.482 +0.1952j -0. +0.j -0.4449-0.1802j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.766372633490491, -2.893501463490491, -2.208705543490491]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.1 1.9 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4542+0.184j -0. +0.j -0.4727-0.1915j]\n",
+ " [-0.4542-0.184j -0. +0.j -0.4727+0.1915j -0. +0.j ]\n",
+ " [-0. +0.j -0.4727-0.1915j -0. +0.j -0.4542+0.184j ]\n",
+ " [-0.4727+0.1915j -0. +0.j -0.4542-0.184j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.7633517579001547, -2.894739487900155, -2.209168587900155]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.1 1.9 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.49999999999999994 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4634+0.1877j -0. +0.j -0.4634-0.1877j]\n",
+ " [-0.4634-0.1877j -0. +0.j -0.4634+0.1877j -0. +0.j ]\n",
+ " [-0. +0.j -0.4634-0.1877j -0. +0.j -0.4634+0.1877j]\n",
+ " [-0.4634+0.1877j -0. +0.j -0.4634-0.1877j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.762341733974137, -2.8951553939741372, -2.2093229139741375]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.101 1.899 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.51 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4727+0.1915j -0. +0.j -0.4542-0.184j ]\n",
+ " [-0.4727-0.1915j -0. +0.j -0.4542+0.184j -0. +0.j ]\n",
+ " [-0. +0.j -0.4542-0.184j -0. +0.j -0.4727+0.1915j]\n",
+ " [-0.4542+0.184j -0. +0.j -0.4727-0.1915j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.763351757900156, -2.8947394879001562, -2.209168587900156]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.1 1.9 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.52 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.482 +0.1952j -0. +0.j -0.4449-0.1802j]\n",
+ " [-0.482 -0.1952j -0. +0.j -0.4449+0.1802j -0. +0.j ]\n",
+ " [-0. +0.j -0.4449-0.1802j -0. +0.j -0.482 +0.1952j]\n",
+ " [-0.4449+0.1802j -0. +0.j -0.482 -0.1952j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.7663726334904895, -2.893501463490489, -2.208705543490489]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.1 1.9 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5299999999999999 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.4912+0.199j -0. +0.j -0.4356-0.1764j]\n",
+ " [-0.4912-0.199j -0. +0.j -0.4356+0.1764j -0. +0.j ]\n",
+ " [-0. +0.j -0.4356-0.1764j -0. +0.j -0.4912+0.199j ]\n",
+ " [-0.4356+0.1764j -0. +0.j -0.4912-0.199j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.7713772413553923, -2.8914699813553923, -2.207933561355392]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.099 1.901 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5399999999999999 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5005+0.2027j -0. +0.j -0.4264-0.1727j]\n",
+ " [-0.5005-0.2027j -0. +0.j -0.4264+0.1727j -0. +0.j ]\n",
+ " [-0. +0.j -0.4264-0.1727j -0. +0.j -0.5005+0.2027j]\n",
+ " [-0.4264+0.1727j -0. +0.j -0.5005-0.2027j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.7783218907407052, -2.8886912107407055, -2.2068523507407054]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.097 1.903 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5499999999999999 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5098+0.2065j -0. +0.j -0.4171-0.1689j]\n",
+ " [-0.5098-0.2065j -0. +0.j -0.4171+0.1689j -0. +0.j ]\n",
+ " [-0. +0.j -0.4171-0.1689j -0. +0.j -0.5098+0.2065j]\n",
+ " [-0.4171+0.1689j -0. +0.j -0.5098-0.2065j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.7871483986270316, -2.8852266486270315, -2.2101838186270317]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.045 0.096 1.904 1.955]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5599999999999999 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.519 +0.2102j -0. +0.j -0.4078-0.1652j]\n",
+ " [-0.519 -0.2102j -0. +0.j -0.4078+0.1652j -0. +0.j ]\n",
+ " [-0. +0.j -0.4078-0.1652j -0. +0.j -0.519 +0.2102j]\n",
+ " [-0.4078+0.1652j -0. +0.j -0.519 -0.2102j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.797786672190103, -2.881150382190103, -2.2232190421901032]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.094 1.906 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.57 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5283+0.214j -0. +0.j -0.3985-0.1614j]\n",
+ " [-0.5283-0.214j -0. +0.j -0.3985+0.1614j -0. +0.j ]\n",
+ " [-0. +0.j -0.3985-0.1614j -0. +0.j -0.5283+0.214j ]\n",
+ " [-0.3985+0.1614j -0. +0.j -0.5283-0.214j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.8101575435335073, -2.8765460535335072, -2.2366562735335074]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.092 1.908 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.58 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5376+0.2177j -0. +0.j -0.3893-0.1577j]\n",
+ " [-0.5376-0.2177j -0. +0.j -0.3893+0.1577j -0. +0.j ]\n",
+ " [-0. +0.j -0.3893-0.1577j -0. +0.j -0.5376+0.2177j]\n",
+ " [-0.3893+0.1577j -0. +0.j -0.5376-0.2177j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.824175618532883, -2.871503798532883, -2.250469118532883]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.089 1.911 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.59 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5468+0.2215j -0. +0.j -0.38 -0.1539j]\n",
+ " [-0.5468-0.2215j -0. +0.j -0.38 +0.1539j -0. +0.j ]\n",
+ " [-0. +0.j -0.38 -0.1539j -0. +0.j -0.5468+0.2215j]\n",
+ " [-0.38 +0.1539j -0. +0.j -0.5468-0.2215j -0. +0.j ]]\n",
+ "Lowest Singlets: \n",
+ " [-3.839751944563704, -2.866117304563704, -2.264633104563704]\n",
+ "Natural Orbital Occupation Numbers: \n",
+ " [0.046 0.087 1.913 1.954]\n",
+ "\n",
+ "\n",
+ "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n",
+ "beta = 0.5999999999999999 \n",
+ "\n",
+ "phi/pi = -0.49 \n",
+ "\n",
+ "Hueckel Matrix \n",
+ " [[-0. +0.j -0.5561+0.2252j -0. +0.j -0.3707-0.1502j]\n",
+ " [-0.5561-0.2252j -0. +0.j -0.3707+0.1502j -0. +0.j ]\n",
+ " [-0. +0.j -0.3707-0.1502j -0. +0.j -0.5561+0.2252j]\n",
+ " [-0.3707+0.1502j -0. +0.j -0.5561-0.2252j -0. +0.j ]]\n"
+ ]
+ }
+ ],
+ "source": [
+ "for PhiCount,Phi in enumerate(FluxList):\n",
+ " for BetaCount,Beta in enumerate(Blist):\n",
+ " print('\\n')\n",
+ " print(\"++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\")\n",
+ " print('beta = ',Beta,'\\n')\n",
+ " print('phi/pi = ',Phi,'\\n')\n",
+ " \n",
+ " \n",
+ " '''Define Hueckel Matrix in Eq.1 '''\n",
+ " Hueckel = np.zeros((4,4),dtype=complex)\n",
+ " Hueckel[0,1] = Beta*np.exp(1j*Phi*np.pi/4)\n",
+ " Hueckel[0,3] = (1-Beta)*np.exp(-1j*Phi*np.pi/4) \n",
+ " Hueckel[1,2] = (1-Beta)*np.exp(1j*Phi*np.pi/4)\n",
+ " Hueckel[2,3] = Beta*np.exp(1j*Phi*np.pi/4)\n",
+ " Hueckel = -1.*(Hueckel + np.transpose(Hueckel.conjugate()))\n",
+ " \n",
+ " print('Hueckel Matrix \\n',Hueckel)\n",
+ " \n",
+ " '''Build Hamiltonian defined in Eq.2 using creation/annihilation operators'''\n",
+ " \n",
+ " H = 0\n",
+ " for i in range(4):\n",
+ " for j in range(4):\n",
+ " H += Hueckel[i,j] * c_dag('up',i) * c('up',j) \n",
+ " H += Hueckel[i,j] * c_dag('dn',i) * c('dn',j) \n",
+ "\n",
+ " Umtrx = UValue * np.diag(np.repeat(1,4))\n",
+ " H += h_int_density(spin_names=spin_names, orb_names=orb_names, U=np.zeros((4,4)), Uprime=Umtrx, off_diag=True)\n",
+ " H += -UValue/2.* (N_up + N_dn) \n",
+ "\n",
+ " ''' \n",
+ " Set up the exact diagonalization object.\n",
+ " '''\n",
+ " \n",
+ " ad = AtomDiagComplex(h=H,fops=fops,qn_vector=[N_up+N_dn])\n",
+ "\n",
+ " SingletEnergies,SingletIndices = EnergyBySpin(NumStates=3,SpinTarget=0,atom=ad,spin_names=spin_names,orb_names=orb_names)\n",
+ " print('Lowest Singlets: \\n', SingletEnergies)\n",
+ " EneMat[PhiCount,BetaCount,:] = SingletEnergies\n",
+ "\n",
+ " '''\n",
+ " Calculate reduced single particle density matrix\n",
+ " '''\n",
+ " V = ad.vacuum_state\n",
+ " GS = np.zeros(len(V))\n",
+ " GS[0] = 1\n",
+ " \n",
+ " DensMat = np.zeros((4,4),dtype=complex)\n",
+ "\n",
+ " for i in range(4):\n",
+ " for j in range(4):\n",
+ " DensMat[i,j] = np.vdot(GS,act(c_dag('up',i) * c('up',j) + c_dag('dn',i) * c('dn',j) , GS, ad))\n",
+ " \n",
+ " DensEig,DensVec = Eigen(DensMat)\n",
+ " print('Natural Orbital Occupation Numbers: \\n',np.round(DensEig,decimals=3))\n",
+ " NoccMat[PhiCount,BetaCount,:] = DensEig\n",
+ "\n",
+ "\n",
+ " np.save('Energies_U_'+str(UValue)+'_sing_trs',EneMat)\n",
+ " np.save('NOOC_U_'+str(UValue)+'_sing_trs',NoccMat)\n"
+ ]
+ }
+ ],
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+ "language": "python",
+ "name": "python3"
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